DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048*.pcorr)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:37:32 2024)
ID: 15908; threads 115; handles 6810; mem 846832.00 (6949300.00)kB; time: 12w 4d 20h 40m 40s

MEMORY INFO: Memory PF:20561.0, Ph:12205.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:827.0,peak PF: 1472.8, WS: 586.9, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20563.0, Ph:12205.0, V:6788.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:828.8,peak PF: 1472.8, WS: 588.7, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:37:32 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000080    0.000105    0.000099 )
      -0.051560   -0.116815    0.048314   (  0.000069    0.000091    0.000086 )
       0.110636   -0.104034    0.040459   (  0.000086    0.000113    0.000108 )
     13.06178 (    0.00932 )     8.54340 (    0.00620 )    14.10224 (    0.01041 )
     89.93928 (    0.05941 )   119.45447 (    0.07556 )    89.58629 (    0.05836 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       32       32 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=32, Fr=32
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:37:32 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000080    0.000105    0.000099 )
      -0.051560   -0.116815    0.048314   (  0.000069    0.000091    0.000086 )
       0.110636   -0.104034    0.040459   (  0.000086    0.000113    0.000108 )
   M - matrix:
       0.018349   -0.000217    0.008357   (  0.000022    0.000020    0.000017 )
      -0.000217    0.032519   -0.000120   (  0.000020    0.000037    0.000022 )
       0.008357   -0.000120    0.015740   (  0.000017    0.000022    0.000025 )
    unit cell:
      13.062(9)   8.543(6) 14.102(10)       
      89.94(6)  119.45(8)  89.59(6)   
      V = 1370(2) 
    unit cell:
      13.077(13)   8.550(4) 14.04(2)       
      90.0       119.17(17) 90.0     
      V = 1370(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=32, width=0.500
  - Required frames: #=32, start=1, end=32,
  - Adjusted required frames (range): #=32, start=1, end=32,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
PROFFITPEAK info: 60 peaks in the peak location table
UB fit with 35 obs out of 35 (total:35,skipped:0) (100.00%)
   UB - matrix:
       0.059081    0.088912    0.108549   (  0.000150    0.000092    0.000152 )
      -0.051974   -0.117286    0.047787   (  0.000189    0.000115    0.000191 )
       0.109279   -0.104696    0.039335   (  0.000153    0.000093    0.000154 )
   M - matrix:
       0.018134   -0.000092    0.008228   (  0.000043    0.000033    0.000029 )
      -0.000092    0.032623   -0.000072   (  0.000033    0.000037    0.000033 )
       0.008228   -0.000072    0.015614   (  0.000029    0.000033    0.000040 )
    unit cell:
      13.115(17)   8.529(11) 14.134(18)       
      89.91(11)  119.27(13)  89.85(10)  
      V = 1379(3) 
UB fit with 35 obs out of 35 (total:35,skipped:0) (100.00%)
   UB - matrix:
       0.059081    0.088912    0.108549   (  0.000150    0.000092    0.000152 )
      -0.051974   -0.117286    0.047787   (  0.000189    0.000115    0.000191 )
       0.109279   -0.104696    0.039335   (  0.000153    0.000093    0.000154 )
   M - matrix:
       0.018134   -0.000092    0.008228   (  0.000043    0.000033    0.000029 )
      -0.000092    0.032623   -0.000072   (  0.000033    0.000037    0.000033 )
       0.008228   -0.000072    0.015614   (  0.000029    0.000033    0.000040 )
    unit cell:
      13.115(17)   8.529(11) 14.134(18)       
      89.91(11)  119.27(13)  89.85(10)  
      V = 1379(3) 
OTKP changes: 23 1 1 1 
OTKP changes: 23 1 1 1 
   No constraint
   UB - matrix:
       0.058391    0.090119    0.108739   (  0.000103    0.000063    0.000104 )
      -0.051706   -0.117913    0.048038   (  0.000163    0.000099    0.000165 )
       0.110440   -0.103642    0.040109   (  0.000141    0.000086    0.000143 )
   M - matrix:
       0.018280   -0.000087    0.008295   (  0.000037    0.000028    0.000024 )
      -0.000087    0.032766   -0.000022   (  0.000028    0.000032    0.000028 )
       0.008295   -0.000022    0.015741   (  0.000024    0.000028    0.000030 )
   Constraint
   UB - matrix:
       0.058391    0.090119    0.108739   (  0.000103    0.000063    0.000104 )
      -0.051706   -0.117913    0.048038   (  0.000163    0.000099    0.000165 )
       0.110440   -0.103642    0.040109   (  0.000141    0.000086    0.000143 )
   M - matrix:
       0.018269    0.000000    0.008417   (  0.000095    0.000000    0.000039 )
       0.000000    0.032781    0.000000   (  0.000000    0.000022    0.000000 )
       0.008417    0.000000    0.015789   (  0.000039    0.000000    0.000036 )
UB fit with 35 obs out of 35 (total:35,skipped:0) (100.00%)
    unit cell:
      13.063(15)   8.511(9) 14.077(14)       
      90.05(9)   119.28(11) 89.80(9)   
      V = 1365(3) 
    unit cell:
      13.11(5)   8.501(3) 14.10(3)       
      90.0     119.7(3)   90.0     
      V = 1365(6) 
UB fit with 35 obs out of 35 (total:35,skipped:0) (100.00%)
   UB - matrix:
       0.058391    0.090119    0.108739   (  0.000103    0.000063    0.000104 )
      -0.051706   -0.117913    0.048038   (  0.000163    0.000099    0.000165 )
       0.110440   -0.103642    0.040109   (  0.000141    0.000086    0.000143 )
   M - matrix:
       0.018280   -0.000087    0.008295   (  0.000037    0.000028    0.000024 )
      -0.000087    0.032766   -0.000022   (  0.000028    0.000032    0.000028 )
       0.008295   -0.000022    0.015741   (  0.000024    0.000028    0.000030 )
    unit cell:
      13.063(15)   8.511(9) 14.077(14)       
      90.05(9)   119.28(11) 89.80(9)   
      V = 1365(3) 
OTKP changes: 23 1 1 1 
OTKP changes: 23 1 1 1 
OTKP changes: 23 1 1 1 
OTKP changes: 23 1 1 1 
OTKP changes: 23 1 1 1 
OTKP changes: 23 1 1 1 
35 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Run 1 Omega scan: (35.000 - 51.000,32 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.757)
HKL list info: 523 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 35 obs out of 35 (total:35,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=32, width=0.500
  - Required frames: #=32, start=1, end=32,
  - Adjusted required frames (range): #=32, start=1, end=32,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
8 of 54 peaks identified as outliers and rejected
46 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
46 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
46 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.50- 1.37  |         5    |    1.265 ( 0.253)   |    0.856 ( 0.231)   |    0.549 ( 0.097)   |
  1.36- 1.21  |         5    |    1.232 ( 0.353)   |    0.674 ( 0.099)   |    0.654 ( 0.276)   |
  1.20- 1.16  |         5    |    1.226 ( 0.202)   |    0.781 ( 0.042)   |    0.501 ( 0.135)   |
  1.14- 1.07  |         5    |    1.184 ( 0.186)   |    0.876 ( 0.133)   |    0.828 ( 0.288)   |
  1.06- 1.03  |         5    |    1.169 ( 0.119)   |    0.928 ( 0.042)   |    0.637 ( 0.095)   |
  1.03- 0.98  |         5    |    1.325 ( 0.284)   |    1.079 ( 0.123)   |    0.800 ( 0.235)   |
  0.93- 0.91  |         5    |    1.220 ( 0.096)   |    1.132 ( 0.160)   |    0.736 ( 0.141)   |
  0.89- 0.86  |         5    |    1.225 ( 0.107)   |    1.218 ( 0.130)   |    0.824 ( 0.109)   |
  0.86- 0.82  |         5    |    1.125 ( 0.153)   |    1.165 ( 0.246)   |    0.950 ( 0.127)   |
  0.81- 0.81  |         1    |    1.356 ( 0.000)   |    0.910 ( 0.000)   |    0.832 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.50- 0.81  |        46    |    1.222 ( 0.217)   |    0.966 ( 0.230)   |    0.722 ( 0.227)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
       0.058505    0.090199    0.108823   (  0.000043    0.000024    0.000041 )
      -0.051815   -0.117759    0.048083   (  0.000035    0.000020    0.000034 )
       0.110077   -0.103745    0.039988   (  0.000043    0.000024    0.000041 )
   M - matrix:
       0.018225   -0.000041    0.008277   (  0.000011    0.000008    0.000007 )
      -0.000041    0.032766    0.000005   (  0.000008    0.000008    0.000008 )
       0.008277    0.000005    0.015753   (  0.000007    0.000008    0.000010 )
    unit cell:
      13.078(4)   8.511(2) 14.067(4)       
      90.07(2)  119.24(3)  89.88(2)  
      V = 1366.2(7) 
OTKP changes: 46 1 1 1 
OTKP changes: 46 1 1 1 
   No constraint
   UB - matrix:
       0.058619    0.090167    0.109133   (  0.000029    0.000017    0.000028 )
      -0.051724   -0.118159    0.048143   (  0.000033    0.000019    0.000031 )
       0.110394   -0.103784    0.039827   (  0.000037    0.000021    0.000035 )
   M - matrix:
       0.018298   -0.000060    0.008304   (  0.000009    0.000007    0.000006 )
      -0.000060    0.032863    0.000018   (  0.000007    0.000007    0.000006 )
       0.008304    0.000018    0.015814   (  0.000006    0.000006    0.000007 )
   Constraint
   UB - matrix:
       0.058619    0.090167    0.109133   (  0.000029    0.000017    0.000028 )
      -0.051724   -0.118159    0.048143   (  0.000033    0.000019    0.000031 )
       0.110394   -0.103784    0.039827   (  0.000037    0.000021    0.000035 )
   M - matrix:
       0.018295    0.000000    0.008379   (  0.000039    0.000000    0.000013 )
       0.000000    0.032857    0.000000   (  0.000000    0.000008    0.000000 )
       0.008379    0.000000    0.015788   (  0.000013    0.000000    0.000014 )
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
    unit cell:
      13.049(3)    8.498(2) 14.037(3)       
      90.131(19) 119.22(2)  89.81(2)  
      V = 1358.5(6) 
    unit cell:
      13.073(19)   8.4873(10) 14.073(11)       
      90.0       119.54(13)   90.0       
      V = 1359(2) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (35.000 - 51.000,32 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.675)
HKL list info: 522 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=32, width=0.500
  - Required frames: #=32, start=1, end=32,
  - Adjusted required frames (range): #=32, start=1, end=32,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
7 of 51 peaks identified as outliers and rejected
44 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
44 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
44 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.38- 1.37  |         4    |    1.205 ( 0.232)   |    0.841 ( 0.259)   |    0.581 ( 0.069)   |
  1.36- 1.27  |         4    |    1.056 ( 0.095)   |    0.643 ( 0.125)   |    0.666 ( 0.151)   |
  1.23- 1.20  |         4    |    1.158 ( 0.130)   |    0.705 ( 0.041)   |    0.565 ( 0.271)   |
  1.19- 1.16  |         4    |    1.153 ( 0.104)   |    0.820 ( 0.120)   |    0.636 ( 0.157)   |
  1.13- 1.08  |         4    |    1.203 ( 0.204)   |    0.915 ( 0.167)   |    0.753 ( 0.345)   |
  1.07- 1.06  |         4    |    1.287 ( 0.202)   |    0.881 ( 0.098)   |    0.681 ( 0.170)   |
  1.05- 1.03  |         4    |    1.122 ( 0.045)   |    0.848 ( 0.208)   |    0.736 ( 0.126)   |
  1.02- 0.93  |         4    |    1.193 ( 0.075)   |    0.893 ( 0.153)   |    0.674 ( 0.091)   |
  0.92- 0.89  |         4    |    1.267 ( 0.098)   |    1.226 ( 0.121)   |    0.702 ( 0.159)   |
  0.88- 0.81  |         8    |    1.174 ( 0.071)   |    1.087 ( 0.196)   |    0.892 ( 0.145)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.38- 0.81  |        44    |    1.181 ( 0.148)   |    0.904 ( 0.231)   |    0.707 ( 0.209)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 8.2  |         4    |    1.187 ( 0.210)   |    1.039 ( 0.168)   |    0.607 ( 0.264)   |
  8.7-10.9  |         4    |    1.144 ( 0.013)   |    0.959 ( 0.163)   |    0.854 ( 0.197)   |
 11.6-14.1  |         4    |    1.174 ( 0.054)   |    0.960 ( 0.173)   |    0.889 ( 0.139)   |
 14.6-15.7  |         4    |    1.117 ( 0.069)   |    0.999 ( 0.271)   |    0.670 ( 0.152)   |
 15.9-19.3  |         4    |    1.110 ( 0.045)   |    1.004 ( 0.223)   |    0.722 ( 0.146)   |
 19.8-21.1  |         4    |    1.245 ( 0.086)   |    0.851 ( 0.270)   |    0.672 ( 0.239)   |
 21.7-23.9  |         4    |    1.326 ( 0.155)   |    0.922 ( 0.338)   |    0.731 ( 0.181)   |
 26.4-27.6  |         4    |    1.274 ( 0.225)   |    0.815 ( 0.096)   |    0.618 ( 0.100)   |
 29.7-31.9  |         4    |    1.069 ( 0.096)   |    0.714 ( 0.073)   |    0.795 ( 0.205)   |
 33.0-44.0  |         8    |    1.172 ( 0.138)   |    0.841 ( 0.201)   |    0.609 ( 0.178)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |        44    |    1.181 ( 0.148)   |    0.904 ( 0.231)   |    0.707 ( 0.209)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0005 b=0.99
 e2 dimension: a=-0.0091 b=1.19
 e3 dimension: a=-0.0043 b=1.10

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        55 lp-corr:        71
Maximum peak integral for reflections I/sig<=    100 - raw:      7116 lp-corr:      9177
Maximum peak integral for reflections I/sig<=  10000 - raw:      7116 lp-corr:      9177
PROFFITPEAK - Finished at Mon Feb 19 09:37:34 2024
PROFFITMAIN - Started at Mon Feb 19 09:37:34 2024
OTKP changes: 44 1 1 1 
OTKP changes: 44 1 1 1 
   No constraint
   UB - matrix:
       0.059109    0.088984    0.108611   (  0.000105    0.000059    0.000099 )
      -0.051878   -0.117072    0.047932   (  0.000107    0.000060    0.000101 )
       0.108811   -0.104808    0.039192   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018025   -0.000071    0.008198   (  0.000024    0.000019    0.000017 )
      -0.000071    0.032609   -0.000054   (  0.000019    0.000020    0.000018 )
       0.008198   -0.000054    0.015630   (  0.000017    0.000018    0.000024 )
   Constraint
   UB - matrix:
       0.059109    0.088984    0.108611   (  0.000105    0.000059    0.000099 )
      -0.051878   -0.117072    0.047932   (  0.000107    0.000060    0.000101 )
       0.108811   -0.104808    0.039192   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018433    0.000000    0.008246   (  0.000046    0.000000    0.000016 )
       0.000000    0.032589    0.000000   (  0.000000    0.000010    0.000000 )
       0.008246    0.000000    0.015670   (  0.000016    0.000000    0.000017 )
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
      13.150(9)   8.531(6) 14.121(11)       
      89.94(6)  119.24(8)  89.88(6)   
      V = 1382(2) 
    unit cell:
      13.04(2)   8.5744(13) 14.142(13)       
      90.0     119.03(15)   90.0       
      V = 1382(3) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Run 1 Omega scan: (35.000 - 51.000,32 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=44.000)
HKL list info: 496 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.059109    0.088984    0.108611   (  0.000105    0.000059    0.000099 )
      -0.051878   -0.117072    0.047932   (  0.000107    0.000060    0.000101 )
       0.108811   -0.104808    0.039192   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018025   -0.000071    0.008198   (  0.000024    0.000019    0.000017 )
      -0.000071    0.032609   -0.000054   (  0.000019    0.000020    0.000018 )
       0.008198   -0.000054    0.015630   (  0.000017    0.000018    0.000024 )
   Constraint
   UB - matrix:
       0.059109    0.088984    0.108611   (  0.000105    0.000059    0.000099 )
      -0.051878   -0.117072    0.047932   (  0.000107    0.000060    0.000101 )
       0.108811   -0.104808    0.039192   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018433    0.000000    0.008246   (  0.000046    0.000000    0.000016 )
       0.000000    0.032589    0.000000   (  0.000000    0.000010    0.000000 )
       0.008246    0.000000    0.015670   (  0.000016    0.000000    0.000017 )
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
      13.150(9)   8.531(6) 14.121(11)       
      89.94(6)  119.24(8)  89.88(6)   
      V = 1382(2) 
    unit cell:
      13.04(2)   8.5744(13) 14.142(13)       
      90.0     119.03(15)   90.0       
      V = 1382(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Background parameters (old style):       32       32 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=32, width=0.500
  - Required frames: #=32, start=1, end=32,
  - Adjusted required frames (range): #=32, start=1, end=32,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 6 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.059109    0.088984    0.108611   (  0.000105    0.000059    0.000099 )
      -0.051878   -0.117072    0.047932   (  0.000107    0.000060    0.000101 )
       0.108811   -0.104808    0.039192   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018025   -0.000071    0.008198   (  0.000024    0.000019    0.000017 )
      -0.000071    0.032609   -0.000054   (  0.000019    0.000020    0.000018 )
       0.008198   -0.000054    0.015630   (  0.000017    0.000018    0.000024 )
   Constraint
   UB - matrix:
       0.059109    0.088984    0.108611   (  0.000105    0.000059    0.000099 )
      -0.051878   -0.117072    0.047932   (  0.000107    0.000060    0.000101 )
       0.108811   -0.104808    0.039192   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018433    0.000000    0.008246   (  0.000046    0.000000    0.000016 )
       0.000000    0.032589    0.000000   (  0.000000    0.000010    0.000000 )
       0.008246    0.000000    0.015670   (  0.000016    0.000000    0.000017 )
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
      13.150(9)   8.531(6) 14.121(11)       
      89.94(6)  119.24(8)  89.88(6)   
      V = 1382(2) 
    unit cell:
      13.04(2)   8.5744(13) 14.142(13)       
      90.0     119.03(15)   90.0       
      V = 1382(3) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 6 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
153 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:37:34 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 51.000,32 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=44.000)
PROFFIT INFO: signal sum: min=-8.0000 max=7116.0000
PROFFIT INFO: signal sum lp corr: min=-6.2862 max=9510.8144
PROFFIT INFO: background sum: min=5.0000 max=54.0000
PROFFIT INFO: background sum sig2: min=93.0000 max=325.0000
PROFFIT INFO: num of signal pixels: min=165 max=413
PROFFIT INFO: Inet: min=-251.4493 max=380432.5625
PROFFIT INFO: sig(Inet): min=52.5611 max=4367.5767
PROFFIT INFO: Inet/sig(Inet): min=-2.32 max=87.10
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       49      81      86      89      92     104     112     135     151     153     153
Percent     32.0    52.9    56.2    58.2    60.1    68.0    73.2    88.2    98.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          153    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          153    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    380433-     73225            15        146557.44          46.75     100.00
     72734-     30664            15         49252.23          29.04     100.00
     29034-      6459            15         19365.53          17.95     100.00
      5512-      1319            15          3257.21           6.60     100.00
      1231-       155            15           593.16           2.37      26.67
       142-        65            15            95.49           0.59       0.00
        64-       -35            15            46.35           0.29       0.00
       -37-       -64            15           -56.11          -0.44       0.00
       -65-       -76            15           -71.36          -0.47       0.00
       -76-      -251            18          -109.97          -0.92       0.00
------------------------------------------------------------------------------------
    380433-      -251           153         21461.57           9.96      41.83
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.35            15         58312.73          17.47       46.67
      1.35-      1.22            15         28054.35          10.11       46.67
      1.21-      1.16            15         18604.40           8.95       40.00
      1.15-      1.07            15         24223.71          10.82       53.33
      1.07-      1.04            15         24775.16          10.24       40.00
      1.04-      0.94            15          8699.15           4.86       26.67
      0.94-      0.91            15         21127.26          11.59       46.67
      0.91-      0.88            15          4096.05           3.85       20.00
      0.88-      0.85            15         17693.90          10.17       53.33
      0.85-      0.80            18         11101.07          11.27       44.44
------------------------------------------------------------------------------------
      1.50-      0.80           153         21461.57           9.96       41.83
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:37:34 2024
Sorting 153 observations
2 unique observations with >     7.00 F2/sig(F2)
153 observations in 1 runs
Run #  start #  end #  total #
    1       1      30      30
Total number of frames 30
Maximum number of 2 frame scales suggested for reliable scaling
Glued frame scales: 15 frame = 1 scale
153 observations in 1 runs
Run #  start #  end #  total #
    1       0       2       3
Total number of frames 3
51 observations >     7.00 F2/sig(F2)
51 observations in 1 runs
Run #  start #  end #  total #
    1       0       1       2
Total number of frames 2
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 51 removed 47 = 4, unique = 2)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-251.4493 max=380432.5625
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=52.5611 max=4367.5767

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/31
153 reflections read from tmp file
147 reflections are rejected (0 as outliers, 147 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0      3

Initial Chi^2=   0.48085
Cycle 1, Chi^2=   0.67256
Current error model SIG(F2)^2 =   0.00*(I_RAW + I_BACK)+(0.09588*<F2>)^2
Negative value encountered! Resetting parameters to initial values...
Cycle 2, Chi^2=   0.50921
Current error model SIG(F2)^2 =   1.00*(I_RAW + I_BACK)+(0.09419*<F2>)^2
Cycle 3, Chi^2=   0.66961
Current error model SIG(F2)^2 =   1.00*(I_RAW + I_BACK)+(0.07804*<F2>)^2
Cycle 4, Chi^2=   0.66951
Current error model SIG(F2)^2 =   1.00*(I_RAW + I_BACK)+(0.07804*<F2>)^2
Final Chi^2=   0.66951
Final error model SIG(F2)^2 =   1.00*(I_RAW + I_BACK)+(0.07804*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    380433-     73225            15        146557.44          12.25     100.00
     72734-     30664            15         49252.23          11.63     100.00
     29034-      6459            15         19365.53          10.00     100.00
      5512-      1319            15          3257.21           5.69     100.00
      1231-       155            15           593.16           2.25      26.67
       142-        65            15            95.49           0.55       0.00
        64-       -35            15            46.35           0.28       0.00
       -37-       -64            15           -56.11          -0.33       0.00
       -65-       -76            15           -71.36          -0.35       0.00
       -76-      -251            18          -109.97          -0.54       0.00
------------------------------------------------------------------------------------
    380433-      -251           153         21461.57           4.05      41.83
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.35            15         58312.73           4.79       46.67
      1.35-      1.22            15         28054.35           3.83       46.67
      1.21-      1.16            15         18604.40           3.99       40.00
      1.15-      1.07            15         24223.71           5.10       53.33
      1.07-      1.04            15         24775.16           4.23       40.00
      1.04-      0.94            15          8699.15           2.52       26.67
      0.94-      0.91            15         21127.26           4.65       46.67
      0.91-      0.88            15          4096.05           2.17       20.00
      0.88-      0.85            15         17693.90           4.36       53.33
      0.85-      0.80            18         11101.07           4.73       44.44
------------------------------------------------------------------------------------
      1.50-      0.80           153         21461.57           4.05       41.83
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.35            15         58312.73           4.79       46.67
      1.50-      1.22            30         43183.54           4.31       46.67
      1.50-      1.16            45         34990.49           4.20       44.44
      1.50-      1.07            60         32298.79           4.43       46.67
      1.50-      1.04            75         30794.07           4.39       45.33
      1.50-      0.94            90         27111.58           4.08       42.22
      1.50-      0.91           105         26256.68           4.16       42.86
      1.50-      0.88           120         23486.60           3.91       40.00
      1.50-      0.85           135         22842.97           3.96       41.48
      1.50-      0.80           153         21461.57           4.05       41.83
------------------------------------------------------------------------------------
      1.50-      0.80           153         21461.57           4.05       41.83
 
Scale applied to data: s=1.000000 (maximum obs:380432.563,used system gain:1.0)!

Without outlier rejection...
Rint      0.067; Rsigma      0.090:  data 153  -> merged 150
With outlier rejection (X-ray)...
Rint      0.066; Rsigma      0.090:  data 153  -> merged 150
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.038, 8.574, 14.142), (alpha, beta, gamma) = (90.000, 119.026, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.796869, 1.503896


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.12 -    1.86        0      265     0.00     0.00        0
   1.86 -    1.45        2      265     1.00     0.75        2
   1.45 -    1.27       21      265     1.00     7.92       21
   1.27 -    1.15       25      265     1.04     9.43       26
   1.15 -    1.06       14      265     1.14     5.28       16
   1.06 -    1.00       17      265     1.00     6.42       17
   1.00 -    0.95        5      265     1.00     1.89        5
   0.95 -    0.90       23      265     1.00     8.68       23
   0.90 -    0.87       17      265     1.00     6.42       17
   0.87 -    0.84       14      274     1.00     5.11       14
 ---------------------------------------------------------------
  14.12 -    0.84      138     2659     1.02     5.19      141
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:37:34 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.149828   8.531286  14.121461  89.9356 119.2358  89.8849 

     153 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    4.05



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     78     75     75     75    114    101    101    153


N (int>3sigma) =      0     35     35      0     33     35     40     45     64


Mean intensity =    0.0   19.5   20.3   -0.0   15.1   13.3   25.4   23.7   21.5


Mean int/sigma =    0.0    4.5    4.8   -0.1    4.1    3.1    4.1    4.3    4.1

Lattice type: C chosen          Volume:      1382.41

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.830    7.845   13.035  101.42   98.96  114.05 

Niggli form:     a.a =    61.313      b.b =    61.538      c.c =   169.899
                 b.c =   -20.246      a.c =   -15.898      a.b =   -25.034 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.286    MONOCLINIC C-lattice R(int) = 0.066 [     2] Vol =   1382.4
Cell:   13.150   8.531  14.121   89.94  119.24   89.88    Volume:      1382.41
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    691.2
Cell:    7.830   7.845  13.035  101.42   98.96  114.05    Volume:       691.20
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     78     75     75     75    114    101    101    153


N (int>3sigma) =      0     35     35      0     33     35     40     45     64


Mean intensity =    0.0   19.5   20.3   -0.0   15.1   13.3   25.4   23.7   21.5


Mean int/sigma =    0.0    4.5    4.8   -0.1    4.1    3.1    4.1    4.3    4.1


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 2.204 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         5     0
 N I>3s    5     0
 <I>    56.2   0.0
 <I/s>  11.4   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.150 8.531 14.121  89.94 119.24 89.88
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        23.531 8.531 13.150  89.88 148.42 90.03
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.000        0        14.121 8.531 23.531  90.03 150.81 90.06
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.066        2        13.150 8.531 14.121  89.94 119.24 89.88
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.066        2        23.531 8.531 13.150  89.88 148.42 90.03
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.066        2        14.121 8.531 23.531  90.03 150.81 90.06
           C2 (be=119)     5     A     Y     Y     Y     Y     1965     249    0.066        2        13.150 8.531 14.121  89.94 119.24 89.88
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.066        2        23.531 8.531 13.150  89.88 148.42 90.03
           I2 (be=151)     5     A     Y     Y     Y     Y     1965     249    0.066        2        14.121 8.531 23.531  90.03 150.81 90.06
           Cm (be=119)     8     A     N     ?     Y     Y      132     137    0.000        0        13.150 8.531 14.121  89.94 119.24 89.88
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        23.531 8.531 13.150  89.88 148.42 90.03
           Im (be=151)     8     A     N     ?     Y     Y      132     137    0.000        0        14.121 8.531 23.531  90.03 150.81 90.06
         C2/m (be=119)    12     C     N     N     N     N     1190    2274    0.066        2        13.150 8.531 14.121  89.94 119.24 89.88
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.066        2        23.531 8.531 13.150  89.88 148.42 90.03
         I2/m (be=151)    12     C     N     N     N     N     1190    2274    0.066        2        14.121 8.531 23.531  90.03 150.81 90.06
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.149828   8.531286  14.121461  89.9356 119.2358  89.8849
ZERR    4.00   0.009031   0.006181   0.010989   0.0609   0.0759   0.0572
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    380433-    36280       25       25       25    1.0    110908.70    12.05    0.000    0.000
     36180-     3990       27       27       25    1.1     18062.76     9.46    0.066    0.066
      3133-      130       25       25       25    1.0      1009.72     2.88    0.000    0.000
       128-       45       25       25       25    1.0        73.16     0.44    0.000    0.000
        32-      -72       25       25       25    1.0       -51.87    -0.29    0.000    0.000
       -72-     -251       26       26       25    1.0       -98.75    -0.48    0.045    0.045
-------------------------------------------------------------------------------------------
    380433-     -251      153      153      150    1.0     21461.57     4.05    0.066    0.066
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.24       25       25       25             1.0     43420.84     4.07    0.000    0.000     0.084
1.22-1.12       26       26       25             1.0     19940.84     4.04    0.071    0.071     0.093
1.12-1.02       27       27       25             1.1     27204.62     4.92    0.061    0.061     0.090
1.02-0.92       25       25       25             1.0     14205.27     3.38    0.000    0.000     0.095
0.92-0.87       25       25       25             1.0     15201.34     3.63    0.000    0.000     0.091
0.86-0.80       25       25       25             1.0      8397.89     4.19    0.000    0.000     0.099
------------------------------------------------------------------------------------------------------
 inf-0.80      153      153      150             1.0     21461.57     4.05    0.066    0.066     0.090
 inf-0.84      141      141      138             1.0     22345.51     4.03    0.066    0.066     0.090
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.24       25      834       25    3.0      1.0     43420.84     4.07    0.000    0.000
1.22-1.12       26      265       25    9.4      1.0     19940.84     4.38    0.071    0.067
1.12-1.02       27      333       25    7.5      1.1     27204.62     5.24    0.061    0.070
1.02-0.92       25      546       25    4.6      1.0     14205.27     3.38    0.000    0.000
0.92-0.87       25      357       25    7.0      1.0     15201.34     3.63    0.000    0.000
0.86-0.80       25      645       25    3.9      1.0      8397.89     4.19    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.80      153     3071      150    4.9      1.0     21461.57     4.17    0.066    0.069
 inf-0.84      141     2653      138    5.2      1.0     22345.51     4.16    0.066    0.069
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.059109    0.088984    0.108611   (  0.000105    0.000059    0.000099 )
      -0.051878   -0.117072    0.047932   (  0.000107    0.000060    0.000101 )
       0.108811   -0.104808    0.039192   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018025   -0.000071    0.008198   (  0.000024    0.000019    0.000017 )
      -0.000071    0.032609   -0.000054   (  0.000019    0.000020    0.000018 )
       0.008198   -0.000054    0.015630   (  0.000017    0.000018    0.000024 )
   Constraint
   UB - matrix:
       0.059109    0.088984    0.108611   (  0.000105    0.000059    0.000099 )
      -0.051878   -0.117072    0.047932   (  0.000107    0.000060    0.000101 )
       0.108811   -0.104808    0.039192   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018433    0.000000    0.008246   (  0.000046    0.000000    0.000016 )
       0.000000    0.032589    0.000000   (  0.000000    0.000010    0.000000 )
       0.008246    0.000000    0.015670   (  0.000016    0.000000    0.000017 )
    unit cell:
      13.150(9)   8.531(6) 14.121(11)       
      89.94(6)  119.24(8)  89.88(6)   
      V = 1382(2) 
    unit cell:
      13.04(2)   8.5744(13) 14.142(13)       
      90.0     119.03(15)   90.0       
      V = 1382(3) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 51.000,32 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=44.000)
PROFFIT INFO: signal sum: min=-8.0000 max=7116.0000
PROFFIT INFO: signal sum lp corr: min=-6.2862 max=9510.8144
PROFFIT INFO: background sum: min=5.0000 max=54.0000
PROFFIT INFO: background sum sig2: min=93.0000 max=325.0000
PROFFIT INFO: num of signal pixels: min=165 max=413
PROFFIT INFO: Inet: min=-85.2632 max=380432.5625
PROFFIT INFO: sig(Inet): min=142.5957 max=4367.5767
PROFFIT INFO: Inet/sig(Inet): min=-0.47 max=87.10
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       51      88      97     103     109     133     149     195     227     231     231
Percent     22.1    38.1    42.0    44.6    47.2    57.6    64.5    84.4    98.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          153    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          153    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    380433-    117647             7        208826.16          56.94     100.00
    110362-     75040             7         94764.84          38.79     100.00
     73225-     63266             7         67210.19          32.55     100.00
     51440-     32837             7         39852.24          27.40     100.00
     31907-     25620             7         28511.65          20.18     100.00
     24306-      8237             7         18859.21          19.34     100.00
      7750-      4817             7          5973.98          10.43     100.00
      4233-      2021             7          3200.74           6.90     100.00
      1823-      1125             7          1375.43           4.35     100.00
      1033-       -85            15           333.06           1.37       6.67
------------------------------------------------------------------------------------
    380433-       -85            78         42115.60          19.73      82.05
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.45-      1.36             7        124954.36          37.53      100.00
      1.32-      1.22             7         49757.62          17.28       85.71
      1.22-      1.18             7         41276.16          20.48       85.71
      1.16-      1.11             7         27366.20          14.33       71.43
      1.09-      1.06             7         57245.33          24.53      100.00
      1.06-      1.01             7         33722.73          13.86       57.14
      1.00-      0.93             7         19062.03          11.99       71.43
      0.93-      0.90             7         41630.13          22.67       85.71
      0.90-      0.88             7         23997.60          14.29       71.43
      0.87-      0.80            15         23462.12          20.01       86.67
------------------------------------------------------------------------------------
      1.45-      0.80            78         42115.60          19.73       82.05
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:37:35 2024
Sorting 78 observations
2 unique observations with >     7.00 F2/sig(F2)
78 observations in 1 runs
Run #  start #  end #  total #
    1       2      30      29
Total number of frames 29
Maximum number of 2 frame scales suggested for reliable scaling
Glued frame scales: 15 frame = 1 scale
78 observations in 1 runs
Run #  start #  end #  total #
    1       0       2       3
Total number of frames 3
51 observations >     7.00 F2/sig(F2)
51 observations in 1 runs
Run #  start #  end #  total #
    1       0       1       2
Total number of frames 2
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 51 removed 47 = 4, unique = 2)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-85.2632 max=380432.5625
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=142.5957 max=4367.5767

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/31
78 reflections read from tmp file
74 reflections are rejected (0 as outliers, 74 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0      2

Initial Chi^2=   0.72103
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.58216
Current error model SIG(F2)^2 =   5.57*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00000
Current error model SIG(F2)^2 =   3.24*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   3.24*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    380433-    117647             7        208826.16          30.88     100.00
    110362-     75040             7         94764.84          21.19     100.00
     73225-     63266             7         67210.19          17.84     100.00
     51440-     32837             7         39852.24          15.03     100.00
     31907-     25620             7         28511.65          11.00     100.00
     24306-      8237             7         18859.21          10.50     100.00
      7750-      4817             7          5973.98           5.72     100.00
      4233-      2021             7          3200.74           3.79      85.71
      1823-      1125             7          1375.43           2.37      14.29
      1033-       -85            15           333.06           0.75       0.00
------------------------------------------------------------------------------------
    380433-       -85            78         42115.60          10.76      71.79
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.45-      1.36             7        124954.36          20.23       85.71
      1.32-      1.22             7         49757.62           9.47       57.14
      1.22-      1.18             7         41276.16          11.11       71.43
      1.16-      1.11             7         27366.20           7.92       71.43
      1.09-      1.06             7         57245.33          13.31      100.00
      1.06-      1.01             7         33722.73           7.65       57.14
      1.00-      0.93             7         19062.03           6.55       42.86
      0.93-      0.90             7         41630.13          12.39       85.71
      0.90-      0.88             7         23997.60           7.82       57.14
      0.87-      0.80            15         23462.12          10.96       80.00
------------------------------------------------------------------------------------
      1.45-      0.80            78         42115.60          10.76       71.79
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.45-      1.36             7        124954.36          20.23       85.71
      1.45-      1.22            14         87355.99          14.85       71.43
      1.45-      1.18            21         71996.05          13.61       71.43
      1.45-      1.11            28         60838.59          12.18       71.43
      1.45-      1.06            35         60119.93          12.41       77.14
      1.45-      1.01            42         55720.40          11.62       73.81
      1.45-      0.93            49         50483.49          10.89       69.39
      1.45-      0.90            56         49376.82          11.08       71.43
      1.45-      0.88            63         46556.91          10.72       69.84
      1.45-      0.80            78         42115.60          10.76       71.79
------------------------------------------------------------------------------------
      1.45-      0.80            78         42115.60          10.76       71.79
 
Scale applied to data: s=1.000000 (maximum obs:380432.563,used system gain:1.0)!

Without outlier rejection...
Rint      0.066; Rsigma      0.054:  data 78  -> merged 76
With outlier rejection (X-ray)...
Rint      0.066; Rsigma      0.054:  data 78  -> merged 76
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.038, 8.574, 14.142), (alpha, beta, gamma) = (90.000, 119.026, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.796869, 1.448292


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.12 -    1.86        1      133     2.00     0.75        2
   1.85 -    1.45        0      133     0.00     0.00        0
   1.45 -    1.27       11      133     1.00     8.27       11
   1.27 -    1.15       13      133     1.08     9.77       14
   1.15 -    1.06        8      133     1.13     6.02        9
   1.06 -    1.00        9      133     1.00     6.77        9
   1.00 -    0.94        2      133     1.00     1.50        2
   0.94 -    0.91       10      133     1.00     7.52       10
   0.90 -    0.86       10      133     1.00     7.52       10
   0.86 -    0.84        6      136     1.00     4.41        6
 ---------------------------------------------------------------
  14.12 -    0.84       70     1333     1.04     5.25       73
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:37:34 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.149828   8.531286  14.121461  89.9356 119.2358  89.8849 

     153 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    4.05



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     78     75     75     75    114    101    101    153


N (int>3sigma) =      0     35     35      0     33     35     40     45     64


Mean intensity =    0.0   19.5   20.3   -0.0   15.1   13.3   25.4   23.7   21.5


Mean int/sigma =    0.0    4.5    4.8   -0.1    4.1    3.1    4.1    4.3    4.1

Lattice type: C chosen          Volume:      1382.41

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.830    7.845   13.035  101.42   98.96  114.05 

Niggli form:     a.a =    61.313      b.b =    61.538      c.c =   169.899
                 b.c =   -20.246      a.c =   -15.898      a.b =   -25.034 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.286    MONOCLINIC C-lattice R(int) = 0.066 [     2] Vol =   1382.4
Cell:   13.150   8.531  14.121   89.94  119.24   89.88    Volume:      1382.41
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    691.2
Cell:    7.830   7.845  13.035  101.42   98.96  114.05    Volume:       691.20
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     78     75     75     75    114    101    101    153


N (int>3sigma) =      0     35     35      0     33     35     40     45     64


Mean intensity =    0.0   19.5   20.3   -0.0   15.1   13.3   25.4   23.7   21.5


Mean int/sigma =    0.0    4.5    4.8   -0.1    4.1    3.1    4.1    4.3    4.1


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 2.204 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         5     0
 N I>3s    5     0
 <I>    56.2   0.0
 <I/s>  11.4   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.150 8.531 14.121  89.94 119.24 89.88
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        23.531 8.531 13.150  89.88 148.42 90.03
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.000        0        14.121 8.531 23.531  90.03 150.81 90.06
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.066        2        13.150 8.531 14.121  89.94 119.24 89.88
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.066        2        23.531 8.531 13.150  89.88 148.42 90.03
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.066        2        14.121 8.531 23.531  90.03 150.81 90.06
           C2 (be=119)     5     A     Y     Y     Y     Y     1965     249    0.066        2        13.150 8.531 14.121  89.94 119.24 89.88
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.066        2        23.531 8.531 13.150  89.88 148.42 90.03
           I2 (be=151)     5     A     Y     Y     Y     Y     1965     249    0.066        2        14.121 8.531 23.531  90.03 150.81 90.06
           Cm (be=119)     8     A     N     ?     Y     Y      132     137    0.000        0        13.150 8.531 14.121  89.94 119.24 89.88
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        23.531 8.531 13.150  89.88 148.42 90.03
           Im (be=151)     8     A     N     ?     Y     Y      132     137    0.000        0        14.121 8.531 23.531  90.03 150.81 90.06
         C2/m (be=119)    12     C     N     N     N     N     1190    2274    0.066        2        13.150 8.531 14.121  89.94 119.24 89.88
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.066        2        23.531 8.531 13.150  89.88 148.42 90.03
         I2/m (be=151)    12     C     N     N     N     N     1190    2274    0.066        2        14.121 8.531 23.531  90.03 150.81 90.06
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.149828   8.531286  14.121461  89.9356 119.2358  89.8849
ZERR    4.00   0.009031   0.006181   0.010989   0.0609   0.0759   0.0572
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    380433-    36280       25       25       25    1.0    110908.70    22.02    0.000    0.000
     36180-     3990       27       27       25    1.1     18062.76     9.20    0.066    0.066
      3133-      -85       26       26       26    1.0       946.35     1.56    0.000    0.000
-------------------------------------------------------------------------------------------
    380433-      -85       78       78       76    1.0     42115.60    10.76    0.066    0.066
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.14       26       26       25             1.0     61727.65    12.14    0.071    0.071     0.046
1.12-0.92       26       26       25             1.0     38079.91     9.89    0.061    0.061     0.065
0.92-0.80       26       26       26             1.0     26539.24    10.26    0.000    0.000     0.058
------------------------------------------------------------------------------------------------------
 inf-0.80       78       78       76             1.0     42115.60    10.76    0.066    0.066     0.054
 inf-0.84       71       71       69             1.0     44394.66    10.82    0.066    0.066     0.054
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.14       26      537       25    4.7      1.0     61727.65    12.46    0.071    0.070
1.12-0.92       26      451       25    5.5      1.0     38079.91    10.24    0.061    0.064
0.92-0.80       26      516       26    5.0      1.0     26539.24    10.26    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.80       78     1534       76    5.0      1.0     42115.60    10.99    0.066    0.066
 inf-0.84       71     1329       69    5.2      1.0     44394.66    11.07    0.066    0.066
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 5 (Mon Feb 19 09:37:35 2024)
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:37:37 2024)
ID: 15908; threads 115; handles 6810; mem 846820.00 (6949292.00)kB; time: 12w 4d 20h 40m 44s

MEMORY INFO: Memory PF:20556.0, Ph:12215.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6811, Memory: PF:827.0,peak PF: 1472.8, WS: 594.8, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20557.0, Ph:12215.0, V:6788.0;  
MEMORY INFO: Process info - Handles: 6811, Memory: PF:828.8,peak PF: 1472.8, WS: 596.6, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:37:37 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000105    0.000059    0.000099 )
      -0.051560   -0.116815    0.048314   (  0.000107    0.000060    0.000101 )
       0.110636   -0.104034    0.040459   (  0.000080    0.000045    0.000076 )
     13.06178 (    0.00893 )     8.54340 (    0.00619 )    14.10224 (    0.01096 )
     89.93928 (    0.06085 )   119.45447 (    0.07591 )    89.58629 (    0.05707 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:37:37 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000105    0.000059    0.000099 )
      -0.051560   -0.116815    0.048314   (  0.000107    0.000060    0.000101 )
       0.110636   -0.104034    0.040459   (  0.000080    0.000045    0.000076 )
   M - matrix:
       0.018025   -0.000071    0.008198   (  0.000024    0.000019    0.000017 )
      -0.000071    0.032609   -0.000054   (  0.000019    0.000020    0.000018 )
       0.008198   -0.000054    0.015630   (  0.000017    0.000018    0.000024 )
    unit cell:
      13.062(9)   8.543(6) 14.102(11)       
      89.94(6)  119.45(8)  89.59(6)   
      V = 1370(2) 
    unit cell:
      13.04(2)   8.5744(13) 14.142(13)       
      90.0     119.03(15)   90.0       
      V = 1382(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=63, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=63, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=14, end=63,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_14.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_14.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_14.rpb
PROFFITPEAK info: 109 peaks in the peak location table
UB fit with 59 obs out of 59 (total:59,skipped:0) (100.00%)
   UB - matrix:
       0.058989    0.089008    0.108668   (  0.000108    0.000067    0.000120 )
      -0.051807   -0.117127    0.048028   (  0.000139    0.000086    0.000155 )
       0.109303   -0.104626    0.039331   (  0.000113    0.000070    0.000125 )
   M - matrix:
       0.018111   -0.000117    0.008221   (  0.000031    0.000024    0.000022 )
      -0.000117    0.032588   -0.000068   (  0.000024    0.000028    0.000026 )
       0.008221   -0.000068    0.015662   (  0.000022    0.000026    0.000032 )
    unit cell:
      13.116(13)   8.534(8) 14.104(14)       
      89.96(8)   119.22(10) 89.78(8)   
      V = 1378(2) 
UB fit with 59 obs out of 59 (total:59,skipped:0) (100.00%)
   UB - matrix:
       0.058989    0.089008    0.108668   (  0.000108    0.000067    0.000120 )
      -0.051807   -0.117127    0.048028   (  0.000139    0.000086    0.000155 )
       0.109303   -0.104626    0.039331   (  0.000113    0.000070    0.000125 )
   M - matrix:
       0.018111   -0.000117    0.008221   (  0.000031    0.000024    0.000022 )
      -0.000117    0.032588   -0.000068   (  0.000024    0.000028    0.000026 )
       0.008221   -0.000068    0.015662   (  0.000022    0.000026    0.000032 )
    unit cell:
      13.116(13)   8.534(8) 14.104(14)       
      89.96(8)   119.22(10) 89.78(8)   
      V = 1378(2) 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
   No constraint
   UB - matrix:
       0.058585    0.089919    0.108920   (  0.000081    0.000050    0.000090 )
      -0.051788   -0.117792    0.048168   (  0.000114    0.000071    0.000127 )
       0.110245   -0.103722    0.039921   (  0.000104    0.000064    0.000116 )
   M - matrix:
       0.018268   -0.000067    0.008288   (  0.000028    0.000021    0.000019 )
      -0.000067    0.032719   -0.000021   (  0.000021    0.000023    0.000022 )
       0.008288   -0.000021    0.015777   (  0.000019    0.000022    0.000025 )
   Constraint
   UB - matrix:
       0.058585    0.089919    0.108920   (  0.000081    0.000050    0.000090 )
      -0.051788   -0.117792    0.048168   (  0.000114    0.000071    0.000127 )
       0.110245   -0.103722    0.039921   (  0.000104    0.000064    0.000116 )
   M - matrix:
       0.018357    0.000000    0.008402   (  0.000042    0.000000    0.000026 )
       0.000000    0.032729    0.000000   (  0.000000    0.000014    0.000000 )
       0.008402    0.000000    0.015801   (  0.000026    0.000000    0.000029 )
UB fit with 59 obs out of 59 (total:59,skipped:0) (100.00%)
    unit cell:
      13.060(11)   8.517(7) 14.053(11)       
      90.03(7)   119.22(9)  89.85(7)   
      V = 1364(2) 
    unit cell:
      13.07(2)   8.5155(18) 14.09(2)       
      90.0     119.6(2)     90.0     
      V = 1364(3) 
UB fit with 59 obs out of 59 (total:59,skipped:0) (100.00%)
   UB - matrix:
       0.058585    0.089919    0.108920   (  0.000081    0.000050    0.000090 )
      -0.051788   -0.117792    0.048168   (  0.000114    0.000071    0.000127 )
       0.110245   -0.103722    0.039921   (  0.000104    0.000064    0.000116 )
   M - matrix:
       0.018268   -0.000067    0.008288   (  0.000028    0.000021    0.000019 )
      -0.000067    0.032719   -0.000021   (  0.000021    0.000023    0.000022 )
       0.008288   -0.000021    0.015777   (  0.000019    0.000022    0.000025 )
    unit cell:
      13.060(11)   8.517(7) 14.053(11)       
      90.03(7)   119.22(9)  89.85(7)   
      V = 1364(2) 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
59 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Run 1 Omega scan: (35.000 - 66.500,63 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.732)
HKL list info: 677 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 59 obs out of 59 (total:59,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=63, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=63, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=14, end=63,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_14.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_14.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_14.rpb
17 of 116 peaks identified as outliers and rejected
99 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
99 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
99 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.42- 1.36  |        10    |    1.203 ( 0.224)   |    0.851 ( 0.277)   |    0.572 ( 0.066)   |
  1.35- 1.27  |        10    |    1.233 ( 0.245)   |    0.688 ( 0.102)   |    0.674 ( 0.266)   |
  1.26- 1.18  |        10    |    1.240 ( 0.199)   |    0.784 ( 0.069)   |    0.527 ( 0.179)   |
  1.17- 1.09  |        10    |    1.158 ( 0.217)   |    0.853 ( 0.136)   |    0.634 ( 0.166)   |
  1.09- 1.05  |        10    |    1.179 ( 0.130)   |    0.926 ( 0.108)   |    0.734 ( 0.187)   |
  1.05- 0.99  |        10    |    1.137 ( 0.154)   |    1.073 ( 0.194)   |    0.630 ( 0.119)   |
  0.98- 0.92  |        10    |    1.275 ( 0.255)   |    1.066 ( 0.097)   |    0.732 ( 0.168)   |
  0.92- 0.88  |        10    |    1.236 ( 0.248)   |    1.130 ( 0.219)   |    0.878 ( 0.217)   |
  0.87- 0.83  |        10    |    1.230 ( 0.244)   |    1.253 ( 0.120)   |    0.870 ( 0.277)   |
  0.83- 0.79  |         9    |    1.268 ( 0.176)   |    1.057 ( 0.204)   |    1.078 ( 0.220)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.42- 0.79  |        99    |    1.215 ( 0.218)   |    0.967 ( 0.234)   |    0.729 ( 0.250)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
   UB - matrix:
       0.058644    0.089969    0.108893   (  0.000028    0.000016    0.000028 )
      -0.051888   -0.117724    0.048128   (  0.000025    0.000014    0.000025 )
       0.109946   -0.103817    0.039871   (  0.000028    0.000016    0.000028 )
   M - matrix:
       0.018220   -0.000030    0.008272   (  0.000008    0.000005    0.000005 )
      -0.000030    0.032731   -0.000008   (  0.000005    0.000005    0.000005 )
       0.008272   -0.000008    0.015764   (  0.000005    0.000005    0.000007 )
    unit cell:
      13.077(3)    8.5153(17) 14.059(3)        
      90.016(17) 119.22(2)    89.932(16) 
      V = 1366.3(5) 
OTKP changes: 99 1 1 1 
OTKP changes: 99 1 1 1 
   No constraint
   UB - matrix:
       0.058612    0.090024    0.108981   (  0.000026    0.000014    0.000026 )
      -0.051811   -0.117959    0.048144   (  0.000021    0.000012    0.000021 )
       0.110150   -0.103752    0.039858   (  0.000030    0.000017    0.000030 )
   M - matrix:
       0.018253   -0.000040    0.008283   (  0.000008    0.000005    0.000005 )
      -0.000040    0.032783   -0.000004   (  0.000005    0.000005    0.000005 )
       0.008283   -0.000004    0.015783   (  0.000005    0.000005    0.000006 )
   Constraint
   UB - matrix:
       0.058612    0.090024    0.108981   (  0.000026    0.000014    0.000026 )
      -0.051811   -0.117959    0.048144   (  0.000021    0.000012    0.000021 )
       0.110150   -0.103752    0.039858   (  0.000030    0.000017    0.000030 )
   M - matrix:
       0.018312    0.000000    0.008332   (  0.000013    0.000000    0.000008 )
       0.000000    0.032787    0.000000   (  0.000000    0.000004    0.000000 )
       0.008332    0.000000    0.015775   (  0.000008    0.000000    0.000010 )
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
    unit cell:
      13.064(3)    8.5085(16) 14.049(3)        
      90.043(15) 119.21(2)    89.897(16) 
      V = 1363.1(4) 
    unit cell:
      13.062(7)   8.5080(5) 14.073(7)       
      90.0      119.36(6)   90.0      
      V = 1363.1(10) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (35.000 - 66.500,63 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.710)
HKL list info: 678 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=63, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=63, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=14, end=63,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_14.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_14.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_14.rpb
20 of 113 peaks identified as outliers and rejected
93 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
93 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
93 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.42- 1.36  |         9    |    1.230 ( 0.263)   |    0.828 ( 0.256)   |    0.575 ( 0.159)   |
  1.36- 1.27  |         9    |    1.157 ( 0.156)   |    0.678 ( 0.089)   |    0.582 ( 0.154)   |
  1.27- 1.19  |         9    |    1.191 ( 0.168)   |    0.724 ( 0.080)   |    0.565 ( 0.211)   |
  1.18- 1.10  |         9    |    1.059 ( 0.158)   |    0.749 ( 0.065)   |    0.695 ( 0.155)   |
  1.10- 1.06  |         9    |    1.155 ( 0.151)   |    0.888 ( 0.144)   |    0.730 ( 0.216)   |
  1.06- 1.01  |         9    |    1.226 ( 0.133)   |    0.963 ( 0.058)   |    0.582 ( 0.123)   |
  1.00- 0.93  |         9    |    1.181 ( 0.211)   |    1.013 ( 0.086)   |    0.626 ( 0.082)   |
  0.93- 0.90  |         9    |    1.179 ( 0.169)   |    1.073 ( 0.207)   |    0.859 ( 0.241)   |
  0.90- 0.85  |         9    |    1.158 ( 0.173)   |    1.167 ( 0.183)   |    0.901 ( 0.189)   |
  0.84- 0.80  |        12    |    1.210 ( 0.096)   |    1.044 ( 0.175)   |    0.959 ( 0.118)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.42- 0.80  |        93    |    1.176 ( 0.177)   |    0.917 ( 0.216)   |    0.716 ( 0.224)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 8.8  |         9    |    1.067 ( 0.192)   |    0.909 ( 0.278)   |    0.735 ( 0.222)   |
  8.9-13.2  |         9    |    1.117 ( 0.159)   |    0.988 ( 0.180)   |    0.852 ( 0.252)   |
 13.5-15.7  |         9    |    1.116 ( 0.117)   |    0.938 ( 0.198)   |    0.758 ( 0.149)   |
 15.9-19.4  |         9    |    1.142 ( 0.081)   |    1.080 ( 0.195)   |    0.810 ( 0.253)   |
 19.5-22.5  |         9    |    1.214 ( 0.186)   |    0.937 ( 0.247)   |    0.725 ( 0.238)   |
 22.6-23.8  |         9    |    1.326 ( 0.232)   |    1.036 ( 0.187)   |    0.709 ( 0.252)   |
 24.2-27.0  |         9    |    1.185 ( 0.165)   |    0.835 ( 0.119)   |    0.656 ( 0.222)   |
 27.5-30.2  |         9    |    1.219 ( 0.153)   |    0.884 ( 0.195)   |    0.628 ( 0.185)   |
 30.5-34.5  |         9    |    1.145 ( 0.123)   |    0.814 ( 0.149)   |    0.752 ( 0.192)   |
 34.6-44.0  |        12    |    1.214 ( 0.170)   |    0.790 ( 0.172)   |    0.576 ( 0.091)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |        93    |    1.176 ( 0.177)   |    0.917 ( 0.216)   |    0.716 ( 0.224)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0035 b=0.92
 e2 dimension: a=-0.0059 b=1.13
 e3 dimension: a=-0.0079 b=1.18

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:        96
Maximum peak integral for reflections I/sig<=    100 - raw:      7116 lp-corr:      9185
Maximum peak integral for reflections I/sig<=  10000 - raw:      7116 lp-corr:      9185
PROFFITPEAK - Finished at Mon Feb 19 09:37:39 2024
PROFFITMAIN - Started at Mon Feb 19 09:37:39 2024
OTKP changes: 93 1 1 1 
   No constraint
   UB - matrix:
       0.058775    0.089888    0.109140   (  0.000024    0.000014    0.000024 )
      -0.051829   -0.118038    0.048123   (  0.000022    0.000012    0.000022 )
       0.109982   -0.103954    0.039583   (  0.000035    0.000019    0.000035 )
   M - matrix:
       0.018237   -0.000032    0.008274   (  0.000009    0.000006    0.000005 )
      -0.000032    0.032819    0.000015   (  0.000006    0.000006    0.000005 )
       0.008274    0.000015    0.015794   (  0.000005    0.000005    0.000006 )
   Constraint
   UB - matrix:
       0.058775    0.089888    0.109140   (  0.000024    0.000014    0.000024 )
      -0.051829   -0.118038    0.048123   (  0.000022    0.000012    0.000022 )
       0.109982   -0.103954    0.039583   (  0.000035    0.000019    0.000035 )
   M - matrix:
       0.018296    0.000000    0.008310   (  0.000014    0.000000    0.000009 )
       0.000000    0.032816    0.000000   (  0.000000    0.000005    0.000000 )
       0.008310    0.000000    0.015751   (  0.000009    0.000000    0.000011 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
      13.066(3)    8.5039(18) 14.040(2)        
      90.086(16) 119.18(2)    89.893(18) 
      V = 1362.0(5) 
    unit cell:
      13.057(8)   8.5011(6) 14.072(8)       
      90.0      119.31(7)   90.0      
      V = 1362(1) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Run 1 Omega scan: (35.000 - 66.500,63 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.704)
HKL list info: 654 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.058775    0.089888    0.109140   (  0.000024    0.000014    0.000024 )
      -0.051829   -0.118038    0.048123   (  0.000022    0.000012    0.000022 )
       0.109982   -0.103954    0.039583   (  0.000035    0.000019    0.000035 )
   M - matrix:
       0.018237   -0.000032    0.008274   (  0.000009    0.000006    0.000005 )
      -0.000032    0.032819    0.000015   (  0.000006    0.000006    0.000005 )
       0.008274    0.000015    0.015794   (  0.000005    0.000005    0.000006 )
   Constraint
   UB - matrix:
       0.058775    0.089888    0.109140   (  0.000024    0.000014    0.000024 )
      -0.051829   -0.118038    0.048123   (  0.000022    0.000012    0.000022 )
       0.109982   -0.103954    0.039583   (  0.000035    0.000019    0.000035 )
   M - matrix:
       0.018296    0.000000    0.008310   (  0.000014    0.000000    0.000009 )
       0.000000    0.032816    0.000000   (  0.000000    0.000005    0.000000 )
       0.008310    0.000000    0.015751   (  0.000009    0.000000    0.000011 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
      13.066(3)    8.5039(18) 14.040(2)        
      90.086(16) 119.18(2)    89.893(18) 
      V = 1362.0(5) 
    unit cell:
      13.057(8)   8.5011(6) 14.072(8)       
      90.0      119.31(7)   90.0      
      V = 1362(1) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=63, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=63, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=14, end=63,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_14.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_14.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_14.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 9 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058775    0.089888    0.109140   (  0.000024    0.000014    0.000024 )
      -0.051829   -0.118038    0.048123   (  0.000022    0.000012    0.000022 )
       0.109982   -0.103954    0.039583   (  0.000035    0.000019    0.000035 )
   M - matrix:
       0.018237   -0.000032    0.008274   (  0.000009    0.000006    0.000005 )
      -0.000032    0.032819    0.000015   (  0.000006    0.000006    0.000005 )
       0.008274    0.000015    0.015794   (  0.000005    0.000005    0.000006 )
   Constraint
   UB - matrix:
       0.058775    0.089888    0.109140   (  0.000024    0.000014    0.000024 )
      -0.051829   -0.118038    0.048123   (  0.000022    0.000012    0.000022 )
       0.109982   -0.103954    0.039583   (  0.000035    0.000019    0.000035 )
   M - matrix:
       0.018296    0.000000    0.008310   (  0.000014    0.000000    0.000009 )
       0.000000    0.032816    0.000000   (  0.000000    0.000005    0.000000 )
       0.008310    0.000000    0.015751   (  0.000009    0.000000    0.000011 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
      13.066(3)    8.5039(18) 14.040(2)        
      90.086(16) 119.18(2)    89.893(18) 
      V = 1362.0(5) 
    unit cell:
      13.057(8)   8.5011(6) 14.072(8)       
      90.0      119.31(7)   90.0      
      V = 1362(1) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 9 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
312 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:37:39 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 66.500,63 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.704)
PROFFIT INFO: signal sum: min=-15.0000 max=7136.0000
PROFFIT INFO: signal sum lp corr: min=-9.9853 max=9441.2164
PROFFIT INFO: background sum: min=5.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=124.0000 max=468.0000
PROFFIT INFO: num of signal pixels: min=152 max=489
PROFFIT INFO: Inet: min=-399.4113 max=377648.6875
PROFFIT INFO: sig(Inet): min=68.4680 max=4925.8472
PROFFIT INFO: Inet/sig(Inet): min=-2.05 max=86.53
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       87     155     173     177     184     201     232     269     308     312     312
Percent     27.9    49.7    55.4    56.7    59.0    64.4    74.4    86.2    98.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          312    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          312    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    377649-     80728            31        153257.74          48.03     100.00
     77674-     29657            31         49721.77          30.29     100.00
     29409-      8443            31         18986.81          17.49     100.00
      8430-      1988            31          4587.91           8.50     100.00
      1806-       193            31           679.83           2.41      35.48
       179-        76            31           115.31           0.69       0.00
        75-        48            31            63.53           0.40       0.00
        45-       -60            31           -26.15          -0.19       0.00
       -62-       -75            31           -68.57          -0.47       0.00
       -76-      -399            33          -122.09          -0.97       0.00
------------------------------------------------------------------------------------
    377649-      -399           312         22573.19          10.54      43.27
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.33            31         48605.69          15.52       45.16
      1.31-      1.20            31         31297.86          12.07       48.39
      1.20-      1.14            31         15047.78           8.37       45.16
      1.13-      1.06            31         29272.56          12.25       54.84
      1.06-      1.02            31         25940.66           8.88       35.48
      1.01-      0.94            31         21501.54          10.24       38.71
      0.94-      0.91            31         19998.68          10.15       45.16
      0.91-      0.87            31          8219.15           6.30       35.48
      0.87-      0.83            31         14083.05          10.79       48.39
      0.83-      0.79            33         12419.97          10.85       36.36
------------------------------------------------------------------------------------
      1.49-      0.79           312         22573.19          10.54       43.27
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:37:40 2024
Sorting 312 observations
4 unique observations with >     7.00 F2/sig(F2)
312 observations in 1 runs
Run #  start #  end #  total #
    1       0      61      62
Total number of frames 62
Maximum number of 4 frame scales suggested for reliable scaling
Glued frame scales: 16 frame = 1 scale
312 observations in 1 runs
Run #  start #  end #  total #
    1       0       3       4
Total number of frames 4
116 observations >     7.00 F2/sig(F2)
116 observations in 1 runs
Run #  start #  end #  total #
    1       0       3       4
Total number of frames 4
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 116 removed 108 = 8, unique = 4)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-399.4113 max=377648.6875
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=68.4680 max=4925.8472

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:1/62
312 reflections read from tmp file
288 reflections are rejected (0 as outliers, 288 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     12

Initial Chi^2=   0.51156
Cycle 1, Chi^2=   0.95475
Current error model SIG(F2)^2 =   0.70*(I_RAW + I_BACK)+(0.02187*<F2>)^2
Cycle 2, Chi^2=   0.99711
Current error model SIG(F2)^2 =   0.74*(I_RAW + I_BACK)+(0.01095*<F2>)^2
Cycle 3, Chi^2=   1.00009
Current error model SIG(F2)^2 =   0.76*(I_RAW + I_BACK)+(0.00560*<F2>)^2
Cycle 4, Chi^2=   1.00011
Current error model SIG(F2)^2 =   0.76*(I_RAW + I_BACK)+(0.00285*<F2>)^2
Cycle 5, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.77*(I_RAW + I_BACK)+(0.00144*<F2>)^2
Cycle 6, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.77*(I_RAW + I_BACK)+(0.00073*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.77*(I_RAW + I_BACK)+(0.00073*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    377649-     80728            31        153257.74          53.80     100.00
     77674-     29657            31         49721.77          33.96     100.00
     29409-      8443            31         18986.81          19.71     100.00
      8430-      1988            31          4587.91           9.58     100.00
      1806-       193            31           679.83           2.70      45.16
       179-        76            31           115.31           0.74       0.00
        75-        48            31            63.53           0.40       0.00
        45-       -60            31           -26.15          -0.18       0.00
       -62-       -75            31           -68.57          -0.42       0.00
       -76-      -399            33          -122.09          -0.71       0.00
------------------------------------------------------------------------------------
    377649-      -399           312         22573.19          11.88      44.23
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.33            31         48605.69          17.29       45.16
      1.31-      1.20            31         31297.86          13.47       48.39
      1.20-      1.14            31         15047.78           9.46       48.39
      1.13-      1.06            31         29272.56          13.84       54.84
      1.06-      1.02            31         25940.66          10.06       38.71
      1.01-      0.94            31         21501.54          11.57       38.71
      0.94-      0.91            31         19998.68          11.42       45.16
      0.91-      0.87            31          8219.15           7.12       38.71
      0.87-      0.83            31         14083.05          12.23       48.39
      0.83-      0.79            33         12419.97          12.29       36.36
------------------------------------------------------------------------------------
      1.49-      0.79           312         22573.19          11.88       44.23
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.33            31         48605.69          17.29       45.16
      1.49-      1.20            62         39951.77          15.38       46.77
      1.49-      1.14            93         31650.44          13.41       47.31
      1.49-      1.06           124         31055.97          13.52       49.19
      1.49-      1.02           155         30032.91          12.83       47.10
      1.49-      0.94           186         28611.02          12.62       45.70
      1.49-      0.91           217         27380.68          12.44       45.62
      1.49-      0.87           248         24985.49          11.78       44.76
      1.49-      0.83           279         23774.11          11.83       45.16
      1.49-      0.79           312         22573.19          11.88       44.23
------------------------------------------------------------------------------------
      1.49-      0.79           312         22573.19          11.88       44.23
 
Scale applied to data: s=1.000000 (maximum obs:377648.688,used system gain:1.0)!

Without outlier rejection...
Rint      0.023; Rsigma      0.029:  data 312  -> merged 300
With outlier rejection (X-ray)...
Rint      0.023; Rsigma      0.029:  data 312  -> merged 300
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.057, 8.501, 14.072), (alpha, beta, gamma) = (90.000, 119.310, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.793431, 1.494079


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86        0      261     0.00     0.00        0
   1.86 -    1.45        4      261     1.00     1.53        4
   1.45 -    1.27       42      261     1.00    16.09       42
   1.27 -    1.15       40      261     1.02    15.33       41
   1.15 -    1.06       33      261     1.00    12.64       33
   1.06 -    1.00       36      261     1.17    13.79       42
   1.00 -    0.95       16      261     1.00     6.13       16
   0.95 -    0.90       37      261     1.14    14.18       42
   0.90 -    0.87       30      261     1.00    11.49       30
   0.87 -    0.84       22      268     1.00     8.21       22
 ---------------------------------------------------------------
  14.04 -    0.84      260     2617     1.05     9.94      272
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:37:40 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.065765   8.503862  14.039797  90.0859 119.1776  89.8927 

     312 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =   11.88



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    157    158    153    154    234    212    206    312


N (int>3sigma) =      0     73     73      0     66     73     91     94    138


Mean intensity =    0.0   19.2   19.1   -0.0   19.7   12.9   23.8   23.2   22.6


Mean int/sigma =    0.0   12.4   12.4    0.0   10.6    8.4   12.3   12.5   11.9

Lattice type: C chosen          Volume:      1362.01

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.788    7.801   12.976   99.13  101.43  113.88 

Niggli form:     a.a =    60.653      b.b =    60.862      c.c =   168.368
                 b.c =   -16.057      a.c =   -20.026      a.b =   -24.600 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.210    MONOCLINIC C-lattice R(int) = 0.022 [     6] Vol =   1362.0
Cell:   13.066   8.504  13.747   90.01  116.91   89.89    Volume:      1362.01
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    681.0
Cell:    7.788   7.801  12.976   99.13  101.43  113.88    Volume:       681.01
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    154    159    153    157    233    207    209    312


N (int>3sigma) =      0     66     66      0     73     66     91     94    138


Mean intensity =    0.0   19.7   19.1   -0.0   19.2   13.0   23.2   21.0   22.6


Mean int/sigma =    0.0   10.6   10.3    0.0   12.4    7.0   12.0   11.7   11.9


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.323 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     0
 N I>3s    8     0
 <I>    45.9   0.0
 <I/s>  31.4   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.066 8.504 13.747  90.01 116.91 89.89
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        22.853 8.504 13.066  89.89 147.56 90.07
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.747 8.504 22.853  90.07 149.35 89.99
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.022        6        13.066 8.504 13.747  90.01 116.91 89.89
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.022        6        22.853 8.504 13.066  89.89 147.56 90.07
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.022        6        13.747 8.504 22.853  90.07 149.35 89.99
           C2 (be=117)     5     A     Y     Y     Y     Y     1965     249    0.022        6        13.066 8.504 13.747  90.01 116.91 89.89
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.022        6        22.853 8.504 13.066  89.89 147.56 90.07
           I2 (be=149)     5     A     Y     Y     Y     Y     1965     249    0.022        6        13.747 8.504 22.853  90.07 149.35 89.99
           Cm (be=117)     8     A     N     ?     Y     Y      132     137    0.000        0        13.066 8.504 13.747  90.01 116.91 89.89
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        22.853 8.504 13.066  89.89 147.56 90.07
           Im (be=149)     8     A     N     ?     Y     Y      132     137    0.000        0        13.747 8.504 22.853  90.07 149.35 89.99
         C2/m (be=117)    12     C     N     N     N     N     1190    2274    0.022        6        13.066 8.504 13.747  90.01 116.91 89.89
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.022        6        22.853 8.504 13.066  89.89 147.56 90.07
         I2/m (be=149)    12     C     N     N     N     N     1190    2274    0.022        6        13.747 8.504 22.853  90.07 149.35 89.99
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.065765   8.503862  13.746589  90.0143 116.9078  89.8927
ZERR    4.00   0.002955   0.001769   0.001564   0.0329   0.0098   0.0176
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    377649-    79201       32       32       30    1.1    150895.75    53.45    0.015    0.015
     77039-    29409       31       31       30    1.0     48164.84    33.44    0.030    0.030
     28849-     8430       31       31       30    1.0     18310.06    19.23    0.049    0.049
      8342-     1988       30       30       30    1.0      4459.85     9.51    0.000    0.000
      1806-      179       31       31       30    1.0       672.26     2.67    0.119    0.119
       178-       76       31       31       30    1.0       116.68     0.74    1.000    1.326
        75-       44       30       30       30    1.0        61.93     0.40    0.000    0.000
        42-      -60       35       35       30    1.2       -20.74    -0.14    0.853    3.291
       -60-      -76       31       31       30    1.0       -68.83    -0.43    0.091    0.091
       -76-     -399       30       30       30    1.0      -126.72    -0.74    0.000    0.000
-------------------------------------------------------------------------------------------
    377649-     -399      312      312      300    1.0     22573.19    11.88    0.023    0.023
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.33       30       30       30             1.0     50228.17    17.88    0.000    0.000     0.019
1.33-1.21       30       30       30             1.0     32343.44    13.93    0.000    0.000     0.026
1.21-1.14       31       31       30             1.0     14908.76     9.18    0.049    0.049     0.044
1.14-1.06       31       31       30             1.0     29407.14    14.09    0.030    0.030     0.032
1.06-1.01       35       35       30             1.2     22980.40     8.93    0.014    0.014     0.029
1.01-0.93       35       35       30             1.2     19107.81    10.49    0.024    0.024     0.035
0.93-0.90       30       30       30             1.0     20596.95    11.57    0.000    0.000     0.030
0.90-0.86       30       30       30             1.0     17172.41    12.20    0.000    0.000     0.032
0.86-0.83       30       30       30             1.0      7042.06     8.82    0.000    0.000     0.047
0.83-0.79       30       30       30             1.0     12482.13    12.41    0.000    0.000     0.030
------------------------------------------------------------------------------------------------------
 inf-0.79      312      312      300             1.0     22573.19    11.88    0.023    0.023     0.029
 inf-0.84      272      272      260             1.0     24144.99    11.82    0.023    0.023     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.33       30      690       30    4.3      1.0     50228.17    17.88    0.000    0.000
1.33-1.21       30      209       30   14.4      1.0     32343.44    13.93    0.000    0.000
1.21-1.14       31      160       30   18.8      1.0     14908.76     9.73    0.049    0.034
1.14-1.06       31      252       30   11.9      1.0     29407.14    14.71    0.030    0.031
1.06-1.01       35      184       30   16.3      1.2     22980.40     9.94    0.014    0.021
1.01-0.93       35      383       30    7.8      1.2     19107.81    11.58    0.024    0.023
0.93-0.90       30      211       30   14.2      1.0     20596.95    11.57    0.000    0.000
0.90-0.86       30      282       30   10.6      1.0     17172.41    12.20    0.000    0.000
0.86-0.83       30      269       30   11.2      1.0      7042.06     8.82    0.000    0.000
0.83-0.79       30      361       30    8.3      1.0     12482.13    12.41    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.79      312     3066      300    9.8      1.0     22573.19    12.23    0.023    0.024
 inf-0.84      272     2582      260   10.1      1.0     24144.99    12.23    0.023    0.024
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:             -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
RRPPROF to HKL transformation matrix:   -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
   No constraint
   UB - matrix:
       0.050365   -0.089888    0.109140   (  0.000025    0.000014    0.000024 )
       0.099952    0.118038    0.048123   (  0.000023    0.000012    0.000022 )
      -0.070399    0.103954    0.039583   (  0.000036    0.000019    0.000035 )
   M - matrix:
       0.017483   -0.000047    0.007520   (  0.000007    0.000005    0.000005 )
      -0.000047    0.032819   -0.000015   (  0.000005    0.000006    0.000005 )
       0.007520   -0.000015    0.015794   (  0.000005    0.000005    0.000006 )
   Constraint
   UB - matrix:
       0.050365   -0.089888    0.109140   (  0.000025    0.000014    0.000024 )
       0.099952    0.118038    0.048123   (  0.000023    0.000012    0.000022 )
      -0.070399    0.103954    0.039583   (  0.000036    0.000019    0.000035 )
   M - matrix:
       0.017426    0.000000    0.007440   (  0.000021    0.000000    0.000011 )
       0.000000    0.032816    0.000000   (  0.000000    0.000005    0.000000 )
       0.007440    0.000000    0.015751   (  0.000011    0.000000    0.000011 )
    unit cell:
      13.066(3)    8.5039(17) 13.747(3)        
      90.014(17) 116.91(2)    89.893(18) 
      V = 1362.0(5) 
    unit cell:
      13.057(10)   8.5011(6) 13.734(7)       
      90.0       116.69(8)   90.0      
      V = 1362(1) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 66.500,63 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.704)
PROFFIT INFO: signal sum: min=-15.0000 max=7136.0000
PROFFIT INFO: signal sum lp corr: min=-9.9853 max=9441.2164
PROFFIT INFO: background sum: min=5.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=124.0000 max=468.0000
PROFFIT INFO: num of signal pixels: min=152 max=489
PROFFIT INFO: Inet: min=-77.3567 max=377648.6875
PROFFIT INFO: sig(Inet): min=132.0402 max=4925.8472
PROFFIT INFO: Inet/sig(Inet): min=-0.42 max=86.53
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       91     167     193     201     215     249     311     385     463     471     471
Percent     19.3    35.5    41.0    42.7    45.6    52.9    66.0    81.7    98.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          312    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          312    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    377649-    119708            15        212819.78          56.11     100.00
    113811-     81804            15         98531.00          40.75     100.00
     80728-     49452            15         65132.44          34.38     100.00
     46376-     30435            15         39038.99          26.76     100.00
     29875-     22494            15         26133.91          21.33     100.00
     21655-     11608            15         15326.04          16.28     100.00
      9111-      5282            15          7016.30          10.52     100.00
      4795-      2399            15          3651.95           7.80     100.00
      2349-       870            15          1453.62           4.48     100.00
       812-       -77            24           261.77           1.10       0.00
------------------------------------------------------------------------------------
    377649-       -77           159         44294.61          20.77      84.91
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.47-      1.35            15         99997.56          31.47       86.67
      1.35-      1.21            15         59544.68          22.78       93.33
      1.21-      1.16            15         31866.14          17.29       86.67
      1.16-      1.08            15         55736.62          21.32       86.67
      1.07-      1.03            15         47305.33          19.00       86.67
      1.03-      0.98            15         41039.89          17.95       80.00
      0.97-      0.92            15         22679.37          13.61       66.67
      0.92-      0.89            15         46168.71          23.45       93.33
      0.89-      0.85            15         27241.39          17.10       80.00
      0.85-      0.80            24         23714.47          22.60       87.50
------------------------------------------------------------------------------------
      1.47-      0.80           159         44294.61          20.77       84.91
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:37:40 2024
Sorting 159 observations
4 unique observations with >     7.00 F2/sig(F2)
159 observations in 1 runs
Run #  start #  end #  total #
    1       1      60      60
Total number of frames 60
Maximum number of 4 frame scales suggested for reliable scaling
Glued frame scales: 15 frame = 1 scale
159 observations in 1 runs
Run #  start #  end #  total #
    1       0       4       5
Total number of frames 5
116 observations >     7.00 F2/sig(F2)
116 observations in 1 runs
Run #  start #  end #  total #
    1       0       4       5
Total number of frames 5
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 116 removed 108 = 8, unique = 4)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-77.3567 max=377648.6875
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=132.0402 max=4925.8472

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/61
159 reflections read from tmp file
147 reflections are rejected (0 as outliers, 147 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0      6

Initial Chi^2=   0.80219
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.57350
Current error model SIG(F2)^2 =   2.30*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00000
Current error model SIG(F2)^2 =   1.32*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   1.32*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    377649-    119708            15        212819.78          47.86     100.00
    113811-     81804            15         98531.00          34.84     100.00
     80728-     49452            15         65132.44          29.49     100.00
     46376-     30435            15         39038.99          22.75     100.00
     29875-     22494            15         26133.91          18.28     100.00
     21655-     11608            15         15326.04          13.94     100.00
      9111-      5282            15          7016.30           9.04     100.00
      4795-      2399            15          3651.95           6.69     100.00
      2349-       870            15          1453.62           3.82      66.67
       812-       -77            24           261.77           0.93       0.00
------------------------------------------------------------------------------------
    377649-       -77           159         44294.61          17.75      81.76
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.47-      1.35            15         99997.56          26.69       80.00
      1.35-      1.21            15         59544.68          19.34       93.33
      1.21-      1.16            15         31866.14          14.72       86.67
      1.16-      1.08            15         55736.62          18.35       86.67
      1.07-      1.03            15         47305.33          16.26       80.00
      1.03-      0.98            15         41039.89          15.47       80.00
      0.97-      0.92            15         22679.37          11.54       53.33
      0.92-      0.89            15         46168.71          20.17       86.67
      0.89-      0.85            15         27241.39          14.70       80.00
      0.85-      0.80            24         23714.47          19.35       87.50
------------------------------------------------------------------------------------
      1.47-      0.80           159         44294.61          17.75       81.76
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.47-      1.35            15         99997.56          26.69       80.00
      1.47-      1.21            30         79771.12          23.01       86.67
      1.47-      1.16            45         63802.79          20.25       86.67
      1.47-      1.08            60         61786.25          19.77       86.67
      1.47-      1.03            75         58890.07          19.07       85.33
      1.47-      0.98            90         55915.04          18.47       84.44
      1.47-      0.92           105         51167.09          17.48       80.00
      1.47-      0.89           120         50542.29          17.82       80.83
      1.47-      0.85           135         47953.30          17.47       80.74
      1.47-      0.80           159         44294.61          17.75       81.76
------------------------------------------------------------------------------------
      1.47-      0.80           159         44294.61          17.75       81.76
 
Scale applied to data: s=1.000000 (maximum obs:377648.688,used system gain:1.0)!

Without outlier rejection...
Rint      0.022; Rsigma      0.034:  data 159  -> merged 153
With outlier rejection (X-ray)...
Rint      0.022; Rsigma      0.034:  data 159  -> merged 153
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.057, 8.501, 13.734), (alpha, beta, gamma) = (90.000, 116.686, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.798195, 1.468500


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86        1      131     2.00     0.76        2
   1.86 -    1.46        1      131     1.00     0.76        1
   1.45 -    1.27       25      131     1.00    19.08       25
   1.27 -    1.15       19      131     1.05    14.50       20
   1.15 -    1.06       19      131     1.00    14.50       19
   1.06 -    1.00       18      131     1.11    13.74       20
   1.00 -    0.95        8      131     1.00     6.11        8
   0.94 -    0.91       19      131     1.16    14.50       22
   0.91 -    0.87       16      131     1.00    12.21       16
   0.86 -    0.84       10      136     1.00     7.35       10
 ---------------------------------------------------------------
  14.04 -    0.84      136     1315     1.05    10.34      143
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:37:40 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.065765   8.503862  14.039797  90.0859 119.1776  89.8927 

     312 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =   11.88



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    157    158    153    154    234    212    206    312


N (int>3sigma) =      0     73     73      0     66     73     91     94    138


Mean intensity =    0.0   19.2   19.1   -0.0   19.7   12.9   23.8   23.2   22.6


Mean int/sigma =    0.0   12.4   12.4    0.0   10.6    8.4   12.3   12.5   11.9

Lattice type: C chosen          Volume:      1362.01

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.788    7.801   12.976   99.13  101.43  113.88 

Niggli form:     a.a =    60.653      b.b =    60.862      c.c =   168.368
                 b.c =   -16.057      a.c =   -20.026      a.b =   -24.600 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.210    MONOCLINIC C-lattice R(int) = 0.022 [     6] Vol =   1362.0
Cell:   13.066   8.504  13.747   90.01  116.91   89.89    Volume:      1362.01
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    681.0
Cell:    7.788   7.801  12.976   99.13  101.43  113.88    Volume:       681.01
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    154    159    153    157    233    207    209    312


N (int>3sigma) =      0     66     66      0     73     66     91     94    138


Mean intensity =    0.0   19.7   19.1   -0.0   19.2   13.0   23.2   21.0   22.6


Mean int/sigma =    0.0   10.6   10.3    0.0   12.4    7.0   12.0   11.7   11.9


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.323 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     0
 N I>3s    8     0
 <I>    45.9   0.0
 <I/s>  31.4   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.066 8.504 13.747  90.01 116.91 89.89
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        22.853 8.504 13.066  89.89 147.56 90.07
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.747 8.504 22.853  90.07 149.35 89.99
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.022        6        13.066 8.504 13.747  90.01 116.91 89.89
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.022        6        22.853 8.504 13.066  89.89 147.56 90.07
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.022        6        13.747 8.504 22.853  90.07 149.35 89.99
           C2 (be=117)     5     A     Y     Y     Y     Y     1965     249    0.022        6        13.066 8.504 13.747  90.01 116.91 89.89
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.022        6        22.853 8.504 13.066  89.89 147.56 90.07
           I2 (be=149)     5     A     Y     Y     Y     Y     1965     249    0.022        6        13.747 8.504 22.853  90.07 149.35 89.99
           Cm (be=117)     8     A     N     ?     Y     Y      132     137    0.000        0        13.066 8.504 13.747  90.01 116.91 89.89
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        22.853 8.504 13.066  89.89 147.56 90.07
           Im (be=149)     8     A     N     ?     Y     Y      132     137    0.000        0        13.747 8.504 22.853  90.07 149.35 89.99
         C2/m (be=117)    12     C     N     N     N     N     1190    2274    0.022        6        13.066 8.504 13.747  90.01 116.91 89.89
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.022        6        22.853 8.504 13.066  89.89 147.56 90.07
         I2/m (be=149)    12     C     N     N     N     N     1190    2274    0.022        6        13.747 8.504 22.853  90.07 149.35 89.99
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.065765   8.503862  13.746589  90.0143 116.9078  89.8927
ZERR    4.00   0.002955   0.001769   0.001564   0.0329   0.0098   0.0176
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    377649-    91658       26       26       25    1.0    166504.23    42.97    0.012    0.012
     89957-    42004       26       26       25    1.0     62719.52    28.17    0.019    0.019
     39306-    17319       27       27       25    1.1     27453.65    19.11    0.038    0.038
     16358-     5344       25       25       25    1.0     10145.13    10.83    0.000    0.000
      5282-     1313       25       25       25    1.0      3034.12     5.86    0.000    0.000
      1138-      -77       30       30       28    1.1       409.84     1.34    0.288    0.302
-------------------------------------------------------------------------------------------
    377649-      -77      159      159      153    1.0     44294.61    17.75    0.022    0.022
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.27       25       25       25             1.0     81352.60    23.25    0.000    0.000     0.025
1.27-1.14       26       26       25             1.0     35976.07    14.75    0.049    0.049     0.043
1.14-1.03       27       27       25             1.1     61301.71    19.65    0.016    0.016     0.034
1.02-0.92       28       28       25             1.1     30555.35    13.40    0.023    0.023     0.042
0.92-0.87       25       25       25             1.0     34283.43    16.83    0.000    0.000     0.038
0.86-0.80       28       28       28             1.0     25209.58    18.99    0.000    0.000     0.035
------------------------------------------------------------------------------------------------------
 inf-0.80      159      159      153             1.0     44294.61    17.75    0.022    0.022     0.034
 inf-0.84      141      141      135             1.0     46570.48    17.34    0.022    0.022     0.034
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.27       25      383       25    6.5      1.0     81352.60    23.25    0.000    0.000
1.27-1.14       26      150       25   16.7      1.0     35976.07    15.25    0.049    0.045
1.14-1.03       27      182       25   13.7      1.1     61301.71    21.19    0.016    0.026
1.02-0.92       28      250       25   10.0      1.1     30555.35    14.45    0.023    0.027
0.92-0.87       25      181       25   13.8      1.0     34283.43    16.83    0.000    0.000
0.86-0.80       28      325       28    8.6      1.0     25209.58    18.99    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.80      159     1511      153   10.1      1.0     44294.61    18.28    0.022    0.028
 inf-0.84      141     1290      135   10.5      1.0     46570.48    17.93    0.022    0.028
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:37:42 2024)
ID: 15908; threads 115; handles 6810; mem 846824.00 (6949292.00)kB; time: 12w 4d 20h 40m 50s

MEMORY INFO: Memory PF:20552.0, Ph:12221.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6811, Memory: PF:827.0,peak PF: 1472.8, WS: 599.2, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20554.0, Ph:12221.0, V:6788.0;  
MEMORY INFO: Process info - Handles: 6811, Memory: PF:828.8,peak PF: 1472.8, WS: 601.0, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:37:42 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000024    0.000014    0.000024 )
      -0.051560   -0.116815    0.048314   (  0.000022    0.000012    0.000022 )
       0.110636   -0.104034    0.040459   (  0.000035    0.000019    0.000035 )
     13.06178 (    0.00296 )     8.54340 (    0.00178 )    14.10224 (    0.00255 )
     89.93928 (    0.01585 )   119.45447 (    0.02135 )    89.58629 (    0.01764 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:37:42 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000024    0.000014    0.000024 )
      -0.051560   -0.116815    0.048314   (  0.000022    0.000012    0.000022 )
       0.110636   -0.104034    0.040459   (  0.000035    0.000019    0.000035 )
   M - matrix:
       0.018237   -0.000032    0.008274   (  0.000009    0.000006    0.000005 )
      -0.000032    0.032819    0.000015   (  0.000006    0.000006    0.000005 )
       0.008274    0.000015    0.015794   (  0.000005    0.000005    0.000006 )
    unit cell:
      13.062(3)    8.5434(18) 14.102(3)        
      89.939(16) 119.45(2)    89.586(18) 
      V = 1370.2(5) 
    unit cell:
      13.057(8)   8.5011(6) 14.072(8)       
      90.0      119.31(7)   90.0      
      V = 1362(1) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=98, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=98, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=49, end=98,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_49.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_49.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_49.rpb
PROFFITPEAK info: 160 peaks in the peak location table
UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%)
   UB - matrix:
       0.058878    0.089059    0.108699   (  0.000092    0.000055    0.000095 )
      -0.051832   -0.117064    0.048127   (  0.000112    0.000068    0.000117 )
       0.109213   -0.104580    0.039327   (  0.000094    0.000057    0.000098 )
   M - matrix:
       0.018081   -0.000110    0.008200   (  0.000026    0.000020    0.000018 )
      -0.000110    0.032573   -0.000066   (  0.000020    0.000022    0.000020 )
       0.008200   -0.000066    0.015678   (  0.000018    0.000020    0.000025 )
    unit cell:
      13.118(10)   8.536(7) 14.087(11)       
      89.95(6)   119.15(8)  89.80(6)   
      V = 1378(2) 
UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%)
   UB - matrix:
       0.058878    0.089059    0.108699   (  0.000092    0.000055    0.000095 )
      -0.051832   -0.117064    0.048127   (  0.000112    0.000068    0.000117 )
       0.109213   -0.104580    0.039327   (  0.000094    0.000057    0.000098 )
   M - matrix:
       0.018081   -0.000110    0.008200   (  0.000026    0.000020    0.000018 )
      -0.000110    0.032573   -0.000066   (  0.000020    0.000022    0.000020 )
       0.008200   -0.000066    0.015678   (  0.000018    0.000020    0.000025 )
    unit cell:
      13.118(10)   8.536(7) 14.087(11)       
      89.95(6)   119.15(8)  89.80(6)   
      V = 1378(2) 
OTKP changes: 61 1 1 1 
   No constraint
   UB - matrix:
       0.058538    0.089957    0.108863   (  0.000070    0.000042    0.000072 )
      -0.051908   -0.117739    0.048040   (  0.000099    0.000060    0.000103 )
       0.109993   -0.103689    0.039927   (  0.000080    0.000048    0.000082 )
   M - matrix:
       0.018220   -0.000028    0.008271   (  0.000022    0.000017    0.000015 )
      -0.000028    0.032706   -0.000003   (  0.000017    0.000019    0.000017 )
       0.008271   -0.000003    0.015753   (  0.000015    0.000017    0.000020 )
   Constraint
   UB - matrix:
       0.058538    0.089957    0.108863   (  0.000070    0.000042    0.000072 )
      -0.051908   -0.117739    0.048040   (  0.000099    0.000060    0.000103 )
       0.109993   -0.103689    0.039927   (  0.000080    0.000048    0.000082 )
   M - matrix:
       0.018242    0.000000    0.008292   (  0.000027    0.000000    0.000023 )
       0.000000    0.032708    0.000000   (  0.000000    0.000014    0.000000 )
       0.008292    0.000000    0.015759   (  0.000023    0.000000    0.000031 )
UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%)
    unit cell:
      13.077(9)   8.519(6) 14.064(9)       
      90.03(5)  119.22(7)  89.93(5)  
      V = 1367(2) 
    unit cell:
      13.078(16)   8.5191(18) 14.07(2)       
      90.0       119.28(17)   90.0     
      V = 1367(3) 
UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%)
   UB - matrix:
       0.058538    0.089957    0.108863   (  0.000070    0.000042    0.000072 )
      -0.051908   -0.117739    0.048040   (  0.000099    0.000060    0.000103 )
       0.109993   -0.103689    0.039927   (  0.000080    0.000048    0.000082 )
   M - matrix:
       0.018220   -0.000028    0.008271   (  0.000022    0.000017    0.000015 )
      -0.000028    0.032706   -0.000003   (  0.000017    0.000019    0.000017 )
       0.008271   -0.000003    0.015753   (  0.000015    0.000017    0.000020 )
    unit cell:
      13.077(9)   8.519(6) 14.064(9)       
      90.03(5)  119.22(7)  89.93(5)  
      V = 1367(2) 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
87 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Run 1 Omega scan: (35.000 - 84.000,98 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.742)
HKL list info: 859 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=98, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=98, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=49, end=98,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_49.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_49.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_49.rpb
24 of 180 peaks identified as outliers and rejected
156 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
156 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
156 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 1.35  |        16    |    1.148 ( 0.211)   |    0.760 ( 0.227)   |    0.602 ( 0.203)   |
  1.33- 1.26  |        16    |    1.101 ( 0.193)   |    0.652 ( 0.098)   |    0.547 ( 0.196)   |
  1.25- 1.18  |        16    |    1.255 ( 0.242)   |    0.775 ( 0.121)   |    0.589 ( 0.195)   |
  1.18- 1.10  |        16    |    1.109 ( 0.210)   |    0.806 ( 0.139)   |    0.649 ( 0.163)   |
  1.09- 1.05  |        16    |    1.173 ( 0.137)   |    0.905 ( 0.120)   |    0.700 ( 0.205)   |
  1.05- 0.99  |        16    |    1.145 ( 0.134)   |    1.042 ( 0.174)   |    0.624 ( 0.125)   |
  0.99- 0.92  |        16    |    1.183 ( 0.226)   |    1.070 ( 0.143)   |    0.716 ( 0.207)   |
  0.91- 0.87  |        16    |    1.149 ( 0.186)   |    1.176 ( 0.237)   |    0.899 ( 0.191)   |
  0.87- 0.83  |        16    |    1.249 ( 0.237)   |    1.226 ( 0.125)   |    0.842 ( 0.193)   |
  0.83- 0.79  |        12    |    1.242 ( 0.186)   |    1.039 ( 0.213)   |    0.977 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 0.79  |       156    |    1.174 ( 0.207)   |    0.943 ( 0.248)   |    0.708 ( 0.235)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.058656    0.090012    0.108878   (  0.000027    0.000016    0.000028 )
      -0.051922   -0.117636    0.048070   (  0.000023    0.000014    0.000024 )
       0.109749   -0.103812    0.039873   (  0.000020    0.000012    0.000021 )
   M - matrix:
       0.018181   -0.000006    0.008267   (  0.000006    0.000005    0.000004 )
      -0.000006    0.032717    0.000006   (  0.000005    0.000005    0.000005 )
       0.008267    0.000006    0.015755   (  0.000004    0.000005    0.000007 )
    unit cell:
      13.093(2)    8.5171(15) 14.065(3)        
      90.026(15) 119.237(19)  89.976(14) 
      V = 1368.7(4) 
OTKP changes: 156 1 1 1 
   No constraint
   UB - matrix:
       0.058696    0.089875    0.108978   (  0.000021    0.000013    0.000022 )
      -0.051854   -0.117888    0.048090   (  0.000019    0.000011    0.000020 )
       0.109988   -0.103821    0.039840   (  0.000025    0.000015    0.000026 )
   M - matrix:
       0.018231   -0.000031    0.008285   (  0.000006    0.000004    0.000004 )
      -0.000031    0.032754   -0.000011   (  0.000004    0.000005    0.000004 )
       0.008285   -0.000011    0.015776   (  0.000004    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058696    0.089875    0.108978   (  0.000021    0.000013    0.000022 )
      -0.051854   -0.117888    0.048090   (  0.000019    0.000011    0.000020 )
       0.109988   -0.103821    0.039840   (  0.000025    0.000015    0.000026 )
   M - matrix:
       0.018281    0.000000    0.008311   (  0.000007    0.000000    0.000006 )
       0.000000    0.032756    0.000000   (  0.000000    0.000003    0.000000 )
       0.008311    0.000000    0.015788   (  0.000006    0.000000    0.000009 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
      13.076(2)    8.5123(14) 14.057(2)        
      90.008(13) 119.243(17)  89.933(14) 
      V = 1365.2(4) 
    unit cell:
      13.070(4)   8.5158(4) 14.064(6)       
      90.0      119.29(5)   90.0      
      V = 1365.2(7) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (35.000 - 84.000,98 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.732)
HKL list info: 863 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058696    0.089875    0.108978   (  0.000021    0.000013    0.000022 )
      -0.051854   -0.117888    0.048090   (  0.000019    0.000011    0.000020 )
       0.109988   -0.103821    0.039840   (  0.000025    0.000015    0.000026 )
   M - matrix:
       0.018231   -0.000031    0.008285   (  0.000006    0.000004    0.000004 )
      -0.000031    0.032754   -0.000011   (  0.000004    0.000005    0.000004 )
       0.008285   -0.000011    0.015776   (  0.000004    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058696    0.089875    0.108978   (  0.000021    0.000013    0.000022 )
      -0.051854   -0.117888    0.048090   (  0.000019    0.000011    0.000020 )
       0.109988   -0.103821    0.039840   (  0.000025    0.000015    0.000026 )
   M - matrix:
       0.018281    0.000000    0.008311   (  0.000007    0.000000    0.000006 )
       0.000000    0.032756    0.000000   (  0.000000    0.000003    0.000000 )
       0.008311    0.000000    0.015788   (  0.000006    0.000000    0.000009 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
      13.076(2)    8.5123(14) 14.057(2)        
      90.008(13) 119.243(17)  89.933(14) 
      V = 1365.2(4) 
    unit cell:
      13.070(4)   8.5158(4) 14.064(6)       
      90.0      119.29(5)   90.0      
      V = 1365.2(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=98, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=98, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=49, end=98,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_49.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_49.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_49.rpb
24 of 178 peaks identified as outliers and rejected
154 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
154 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
154 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 1.35  |        15    |    1.153 ( 0.231)   |    0.797 ( 0.232)   |    0.622 ( 0.124)   |
  1.33- 1.25  |        15    |    1.074 ( 0.156)   |    0.668 ( 0.115)   |    0.545 ( 0.162)   |
  1.25- 1.18  |        15    |    1.167 ( 0.187)   |    0.763 ( 0.104)   |    0.606 ( 0.235)   |
  1.18- 1.10  |        15    |    1.158 ( 0.185)   |    0.777 ( 0.108)   |    0.647 ( 0.187)   |
  1.10- 1.05  |        15    |    1.156 ( 0.144)   |    0.899 ( 0.113)   |    0.721 ( 0.219)   |
  1.05- 1.00  |        15    |    1.160 ( 0.187)   |    0.989 ( 0.072)   |    0.600 ( 0.148)   |
  0.99- 0.92  |        15    |    1.177 ( 0.177)   |    1.033 ( 0.107)   |    0.705 ( 0.147)   |
  0.92- 0.89  |        15    |    1.146 ( 0.250)   |    1.217 ( 0.261)   |    0.869 ( 0.236)   |
  0.89- 0.85  |        15    |    1.223 ( 0.186)   |    1.221 ( 0.152)   |    0.845 ( 0.170)   |
  0.84- 0.80  |        19    |    1.215 ( 0.110)   |    1.078 ( 0.183)   |    0.938 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 0.80  |       154    |    1.164 ( 0.188)   |    0.948 ( 0.241)   |    0.716 ( 0.228)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 9.4  |        15    |    1.155 ( 0.199)   |    1.074 ( 0.307)   |    0.775 ( 0.239)   |
 10.1-13.9  |        15    |    1.157 ( 0.158)   |    1.045 ( 0.226)   |    0.805 ( 0.276)   |
 13.9-15.9  |        15    |    1.034 ( 0.141)   |    0.905 ( 0.233)   |    0.759 ( 0.154)   |
 16.0-19.1  |        15    |    1.060 ( 0.125)   |    1.016 ( 0.245)   |    0.803 ( 0.243)   |
 19.2-21.6  |        15    |    1.229 ( 0.150)   |    0.929 ( 0.240)   |    0.735 ( 0.253)   |
 21.9-24.0  |        15    |    1.267 ( 0.159)   |    1.020 ( 0.170)   |    0.686 ( 0.244)   |
 24.0-27.0  |        15    |    1.188 ( 0.170)   |    0.894 ( 0.156)   |    0.670 ( 0.161)   |
 27.3-29.8  |        15    |    1.199 ( 0.221)   |    0.968 ( 0.250)   |    0.631 ( 0.201)   |
 30.1-33.9  |        15    |    1.206 ( 0.187)   |    0.867 ( 0.219)   |    0.709 ( 0.188)   |
 33.9-44.0  |        19    |    1.150 ( 0.208)   |    0.799 ( 0.179)   |    0.611 ( 0.191)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |       154    |    1.164 ( 0.188)   |    0.948 ( 0.241)   |    0.716 ( 0.228)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0020 b=0.96
 e2 dimension: a=-0.0075 b=1.17
 e3 dimension: a=-0.0081 b=1.18

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        54 lp-corr:       100
Maximum peak integral for reflections I/sig<=    100 - raw:      7255 lp-corr:      9402
Maximum peak integral for reflections I/sig<=  10000 - raw:      7255 lp-corr:      9402
PROFFITPEAK - Finished at Mon Feb 19 09:37:44 2024
PROFFITMAIN - Started at Mon Feb 19 09:37:44 2024
OTKP changes: 154 1 1 1 
   No constraint
   UB - matrix:
       0.058844    0.089799    0.109144   (  0.000020    0.000012    0.000020 )
      -0.051885   -0.117940    0.048078   (  0.000019    0.000011    0.000019 )
       0.109756   -0.104015    0.039535   (  0.000026    0.000016    0.000027 )
   M - matrix:
       0.018201   -0.000013    0.008267   (  0.000006    0.000004    0.000004 )
      -0.000013    0.032793    0.000018   (  0.000004    0.000005    0.000004 )
       0.008267    0.000018    0.015787   (  0.000004    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058844    0.089799    0.109144   (  0.000020    0.000012    0.000020 )
      -0.051885   -0.117940    0.048078   (  0.000019    0.000011    0.000019 )
       0.109756   -0.104015    0.039535   (  0.000026    0.000016    0.000027 )
   M - matrix:
       0.018232    0.000000    0.008253   (  0.000007    0.000000    0.000006 )
       0.000000    0.032785    0.000000   (  0.000000    0.000004    0.000000 )
       0.008253    0.000000    0.015746   (  0.000006    0.000000    0.000010 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
      13.080(2)    8.5073(14) 14.045(2)        
      90.070(13) 119.190(17)  89.940(14) 
      V = 1364.4(4) 
    unit cell:
      13.063(4)   8.5077(5) 14.057(6)       
      90.0      119.15(5)   90.0      
      V = 1364.4(7) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Run 1 Omega scan: (35.000 - 84.000,98 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.721)
HKL list info: 835 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058844    0.089799    0.109144   (  0.000020    0.000012    0.000020 )
      -0.051885   -0.117940    0.048078   (  0.000019    0.000011    0.000019 )
       0.109756   -0.104015    0.039535   (  0.000026    0.000016    0.000027 )
   M - matrix:
       0.018201   -0.000013    0.008267   (  0.000006    0.000004    0.000004 )
      -0.000013    0.032793    0.000018   (  0.000004    0.000005    0.000004 )
       0.008267    0.000018    0.015787   (  0.000004    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058844    0.089799    0.109144   (  0.000020    0.000012    0.000020 )
      -0.051885   -0.117940    0.048078   (  0.000019    0.000011    0.000019 )
       0.109756   -0.104015    0.039535   (  0.000026    0.000016    0.000027 )
   M - matrix:
       0.018232    0.000000    0.008253   (  0.000007    0.000000    0.000006 )
       0.000000    0.032785    0.000000   (  0.000000    0.000004    0.000000 )
       0.008253    0.000000    0.015746   (  0.000006    0.000000    0.000010 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
      13.080(2)    8.5073(14) 14.045(2)        
      90.070(13) 119.190(17)  89.940(14) 
      V = 1364.4(4) 
    unit cell:
      13.063(4)   8.5077(5) 14.057(6)       
      90.0      119.15(5)   90.0      
      V = 1364.4(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.134914   -0.000115    0.061270   (  0.000025    0.000015    0.000026 )
       0.000014    0.181087    0.000138   (  0.000017    0.000010    0.000018 )
       0.000006    0.000005    0.109700   (  0.000022    0.000013    0.000022 )
   M - matrix:
       0.018202   -0.000013    0.008267   (  0.000007    0.000004    0.000004 )
      -0.000013    0.032792    0.000019   (  0.000004    0.000004    0.000004 )
       0.008267    0.000019    0.015788   (  0.000004    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.134914   -0.000115    0.061270   (  0.000025    0.000015    0.000026 )
       0.000014    0.181087    0.000138   (  0.000017    0.000010    0.000018 )
       0.000006    0.000005    0.109700   (  0.000022    0.000013    0.000022 )
   M - matrix:
       0.018233    0.000000    0.008254   (  0.000007    0.000000    0.000006 )
       0.000000    0.032786    0.000000   (  0.000000    0.000004    0.000000 )
       0.008254    0.000000    0.015746   (  0.000006    0.000000    0.000010 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
      13.080(3)    8.5073(5) 14.044(3)       
      90.071(11) 119.19(2)   89.939(9) 
      V = 1364.3(4) 
    unit cell:
      13.063(4)   8.5075(5) 14.056(6)       
      90.0      119.15(5)   90.0      
      V = 1364.3(7) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=98, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=98, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=49, end=98,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_49.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_49.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_49.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 13 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058847    0.089803    0.109140   (  0.000020    0.000012    0.000021 )
      -0.051884   -0.117942    0.048078   (  0.000019    0.000011    0.000019 )
       0.109760   -0.104012    0.039536   (  0.000026    0.000015    0.000026 )
   M - matrix:
       0.018202   -0.000012    0.008268   (  0.000006    0.000004    0.000004 )
      -0.000012    0.032793    0.000018   (  0.000004    0.000005    0.000004 )
       0.008268    0.000018    0.015786   (  0.000004    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058847    0.089803    0.109140   (  0.000020    0.000012    0.000021 )
      -0.051884   -0.117942    0.048078   (  0.000019    0.000011    0.000019 )
       0.109760   -0.104012    0.039536   (  0.000026    0.000015    0.000026 )
   M - matrix:
       0.018233    0.000000    0.008254   (  0.000007    0.000000    0.000006 )
       0.000000    0.032786    0.000000   (  0.000000    0.000004    0.000000 )
       0.008254    0.000000    0.015746   (  0.000006    0.000000    0.000010 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
      13.080(2)    8.5072(14) 14.045(2)        
      90.069(13) 119.191(17)  89.941(14) 
      V = 1364.4(4) 
    unit cell:
      13.063(4)   8.5078(5) 14.057(6)       
      90.0      119.15(5)   90.0      
      V = 1364.4(7) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 13 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
482 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:37:45 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 84.000,98 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.721)
PROFFIT INFO: signal sum: min=-14.0000 max=7280.0000
PROFFIT INFO: signal sum lp corr: min=-7.4750 max=9501.8517
PROFFIT INFO: background sum: min=5.0000 max=62.0000
PROFFIT INFO: background sum sig2: min=132.0000 max=429.0000
PROFFIT INFO: num of signal pixels: min=158 max=572
PROFFIT INFO: Inet: min=-299.0011 max=380074.0625
PROFFIT INFO: sig(Inet): min=48.0880 max=4960.7915
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=86.50
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      129     246     272     276     284     307     359     423     477     482     482
Percent     26.8    51.0    56.4    57.3    58.9    63.7    74.5    87.8    99.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          482    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          482    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    380074-     73155            48        145979.12          46.91     100.00
     68934-     28106            48         45426.57          28.70     100.00
     28015-      8342            48         17557.23          16.84     100.00
      8335-      2082            48          4825.24           9.11     100.00
      2037-       173            48           640.11           2.31      29.17
       173-        73            48           105.68           0.60       0.00
        73-        53            48            63.40           0.41       0.00
        51-       -59            48           -16.72          -0.14       0.00
       -60-       -76            48           -67.31          -0.47       0.00
       -76-      -299            50          -111.41          -0.90       0.00
------------------------------------------------------------------------------------
    380074-      -299           482         21350.77          10.29      42.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.33            48         43985.37          13.90       37.50
      1.33-      1.21            48         29975.70          12.75       52.08
      1.21-      1.14            48         24717.98          11.22       50.00
      1.14-      1.06            48         21271.27           9.57       45.83
      1.06-      1.02            48         21058.26           8.40       39.58
      1.01-      0.94            48         22304.44           9.96       35.42
      0.94-      0.91            48         18107.91           9.19       39.58
      0.90-      0.87            48         11718.49           8.52       43.75
      0.87-      0.83            48         10954.31           9.21       41.67
      0.83-      0.79            50          9891.40          10.18       42.00
------------------------------------------------------------------------------------
      1.49-      0.79           482         21350.77          10.29       42.74
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:37:45 2024
Sorting 482 observations
8 unique observations with >     7.00 F2/sig(F2)
482 observations in 1 runs
Run #  start #  end #  total #
    1       0      96      97
Total number of frames 97
Maximum number of 8 frame scales suggested for reliable scaling
Glued frame scales: 13 frame = 1 scale
482 observations in 1 runs
Run #  start #  end #  total #
    1       0       7       8
Total number of frames 8
183 observations >     7.00 F2/sig(F2)
183 observations in 1 runs
Run #  start #  end #  total #
    1       0       7       8
Total number of frames 8
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 183 removed 167 = 16, unique = 8)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-299.0011 max=380074.0625
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=48.0880 max=4960.7915

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:1/97
482 reflections read from tmp file
442 reflections are rejected (0 as outliers, 442 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     20

Initial Chi^2=   0.58768
Cycle 1, Chi^2=   0.94283
Current error model SIG(F2)^2 =   0.72*(I_RAW + I_BACK)+(0.05512*<F2>)^2
Cycle 2, Chi^2=   1.00032
Current error model SIG(F2)^2 =   0.71*(I_RAW + I_BACK)+(0.04914*<F2>)^2
Cycle 3, Chi^2=   1.00019
Current error model SIG(F2)^2 =   0.72*(I_RAW + I_BACK)+(0.04830*<F2>)^2
Cycle 4, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.72*(I_RAW + I_BACK)+(0.04816*<F2>)^2
Final Chi^2=   1.00004
Final error model SIG(F2)^2 =   0.72*(I_RAW + I_BACK)+(0.04816*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    380074-     73155            48        145979.12          19.19     100.00
     68934-     28106            48         45426.57          17.31     100.00
     28015-      8342            48         17557.23          13.93     100.00
      8335-      2082            48          4825.24           9.22     100.00
      2037-       173            48           640.11           2.61      37.50
       173-        73            48           105.68           0.68       0.00
        73-        53            48            63.40           0.42       0.00
        51-       -59            48           -16.72          -0.12       0.00
       -60-       -76            48           -67.31          -0.42       0.00
       -76-      -299            50          -111.41          -0.67       0.00
------------------------------------------------------------------------------------
    380074-      -299           482         21350.77           6.19      43.57
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.33            48         43985.37           5.99       37.50
      1.33-      1.21            48         29975.70           7.59       52.08
      1.21-      1.14            48         24717.98           7.03       52.08
      1.14-      1.06            48         21271.27           6.51       45.83
      1.06-      1.02            48         21058.26           5.28       41.67
      1.01-      0.94            48         22304.44           5.97       35.42
      0.94-      0.91            48         18107.91           5.51       39.58
      0.90-      0.87            48         11718.49           5.85       45.83
      0.87-      0.83            48         10954.31           5.86       43.75
      0.83-      0.79            50          9891.40           6.27       42.00
------------------------------------------------------------------------------------
      1.49-      0.79           482         21350.77           6.19       43.57
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.33            48         43985.37           5.99       37.50
      1.49-      1.21            96         36980.53           6.79       44.79
      1.49-      1.14           144         32893.02           6.87       47.22
      1.49-      1.06           192         29987.58           6.78       46.88
      1.49-      1.02           240         28201.72           6.48       45.83
      1.49-      0.94           288         27218.84           6.40       44.10
      1.49-      0.91           336         25917.28           6.27       43.45
      1.49-      0.87           384         24142.43           6.22       43.75
      1.49-      0.83           432         22677.08           6.18       43.75
      1.49-      0.79           482         21350.77           6.19       43.57
------------------------------------------------------------------------------------
      1.49-      0.79           482         21350.77           6.19       43.57
 
Scale applied to data: s=1.000000 (maximum obs:380074.063,used system gain:1.0)!

Without outlier rejection...
Rint      0.035; Rsigma      0.060:  data 482  -> merged 462
With outlier rejection (X-ray)...
Rint      0.034; Rsigma      0.060:  data 482  -> merged 462
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.063, 8.508, 14.057), (alpha, beta, gamma) = (90.000, 119.151, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.793075, 1.495487


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86        0      262     0.00     0.00        0
   1.86 -    1.45        5      262     1.00     1.91        5
   1.45 -    1.27       68      262     1.00    25.95       68
   1.27 -    1.15       63      262     1.02    24.05       64
   1.15 -    1.06       55      262     1.00    20.99       55
   1.06 -    1.00       57      262     1.11    21.76       63
   1.00 -    0.95       25      262     1.00     9.54       25
   0.95 -    0.90       48      262     1.19    18.32       57
   0.90 -    0.87       46      262     1.04    17.56       48
   0.87 -    0.84       34      266     1.06    12.78       36
 ---------------------------------------------------------------
  14.04 -    0.84      401     2624     1.05    15.28      421
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:37:45 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.079898   8.507207  14.045200  90.0695 119.1914  89.9407 

     482 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    6.19



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    242    245    245    240    366    321    324    482


N (int>3sigma) =      0    110    110      0    102    110    135    143    210


Mean intensity =    0.0   19.5   19.3    0.0   19.2   12.9   23.0   22.5   21.4


Mean int/sigma =    0.0    6.6    6.6    0.0    6.0    4.4    6.2    6.4    6.2

Lattice type: C chosen          Volume:      1364.37

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.798    7.805   12.979   99.12  101.43  113.92 

Niggli form:     a.a =    60.806      b.b =    60.922      c.c =   168.444
                 b.c =   -16.049      a.c =   -20.050      a.b =   -24.678 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.125    MONOCLINIC C-lattice R(int) = 0.033 [    10] Vol =   1364.4
Cell:   13.080   8.507  13.753   89.99  116.93   89.94    Volume:      1364.37
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    682.2
Cell:    7.798   7.805  12.979   99.12  101.43  113.92    Volume:       682.18
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    240    241    245    242    363    322    321    482


N (int>3sigma) =      0    102    102      0    110    102    137    140    210


Mean intensity =    0.0   19.2   19.1    0.0   19.5   12.7   22.6   19.2   21.4


Mean int/sigma =    0.0    6.0    6.0    0.0    6.6    4.0    6.2    6.2    6.2


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.019 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     0
 N I>3s    8     0
 <I>    46.2   0.0
 <I/s>  17.0   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.080 8.507 13.753  89.99 116.93 89.94
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        22.874 8.507 13.080  89.94 147.58 90.03
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.753 8.507 22.874  90.03 149.35 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.033       10        13.080 8.507 13.753  89.99 116.93 89.94
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.033       10        22.874 8.507 13.080  89.94 147.58 90.03
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.033       10        13.753 8.507 22.874  90.03 149.35 90.01
           C2 (be=117)     5     A     Y     Y     Y     Y     1965     249    0.033       10        13.080 8.507 13.753  89.99 116.93 89.94
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.033       10        22.874 8.507 13.080  89.94 147.58 90.03
           I2 (be=149)     5     A     Y     Y     Y     Y     1965     249    0.033       10        13.753 8.507 22.874  90.03 149.35 90.01
           Cm (be=117)     8     A     N     ?     Y     Y      132     137    0.000        0        13.080 8.507 13.753  89.99 116.93 89.94
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        22.874 8.507 13.080  89.94 147.58 90.03
           Im (be=149)     8     A     N     ?     Y     Y      132     137    0.000        0        13.753 8.507 22.874  90.03 149.35 90.01
         C2/m (be=117)    12     C     N     N     N     N     1190    2274    0.033       10        13.080 8.507 13.753  89.99 116.93 89.94
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.033       10        22.874 8.507 13.080  89.94 147.58 90.03
         I2/m (be=149)    12     C     N     N     N     N     1190    2274    0.033       10        13.753 8.507 22.874  90.03 149.35 90.01
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.079898   8.507207  13.753194  89.9854 116.9338  89.9407
ZERR    4.00   0.002269   0.001409   0.001231   0.0264   0.0087   0.0138
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    380074-    68934       49       49       46    1.1    144406.77    19.19    0.027    0.027
     67427-    28015       48       48       46    1.0     44574.09    17.23    0.041    0.041
     27215-     8342       47       47       46    1.0     17334.73    13.90    0.057    0.057
      8335-     2082       47       47       46    1.0      4876.59     9.23    0.009    0.009
      2055-      178       49       49       46    1.1       671.55     2.70    0.207    0.211
       173-       73       46       46       46    1.0       104.30     0.67    0.000    0.000
        72-       55       47       47       46    1.0        63.23     0.42    1.000    2.059
        54-      -56       53       53       46    1.2        -8.97    -0.06    1.000    4.267
       -57-      -75       48       48       46    1.0       -66.25    -0.42    0.085    0.085
       -75-     -299       48       48       48    1.0      -111.90    -0.67    0.000    0.000
-------------------------------------------------------------------------------------------
    380074-     -299      482      482      462    1.0     21350.77     6.19    0.034    0.034
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.33       46       46       46             1.0     45897.97     6.25    0.000    0.000     0.054
1.33-1.22       46       46       46             1.0     30248.54     7.57    0.000    0.000     0.058
1.22-1.15       47       47       46             1.0     26077.58     7.14    0.057    0.057     0.060
1.14-1.07       46       46       46             1.0     21783.52     6.50    0.000    0.000     0.063
1.07-1.02       52       52       46             1.1     17573.13     4.82    0.019    0.019     0.064
1.02-0.94       48       48       46             1.0     21573.69     5.92    0.818    1.020     0.061
0.94-0.90       53       53       46             1.2     19404.63     5.69    0.036    0.036     0.060
0.90-0.86       48       48       46             1.0     11788.68     6.04    0.048    0.048     0.066
0.86-0.83       48       48       46             1.0     11628.75     6.04    0.186    0.188     0.062
0.83-0.79       48       48       48             1.0      9558.74     6.16    0.000    0.000     0.065
------------------------------------------------------------------------------------------------------
 inf-0.79      482      482      462             1.0     21350.77     6.19    0.034    0.034     0.060
 inf-0.84      421      421      401             1.0     22847.61     6.18    0.034    0.034     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.33       46      688       46    6.7      1.0     45897.97     6.25    0.000    0.000
1.33-1.22       46      179       46   25.7      1.0     30248.54     7.57    0.000    0.000
1.22-1.15       47      172       46   26.7      1.0     26077.58     7.41    0.057    0.047
1.14-1.07       46      230       46   20.0      1.0     21783.52     6.50    0.000    0.000
1.07-1.02       52      187       46   24.6      1.1     17573.13     5.37    0.019    0.043
1.02-0.94       48      381       46   12.1      1.0     21573.69     5.94    0.818    0.943
0.94-0.90       53      240       46   19.2      1.2     19404.63     6.50    0.036    0.040
0.90-0.86       48      279       46   16.5      1.0     11788.68     6.35    0.048    0.040
0.86-0.83       48      296       46   15.5      1.0     11628.75     6.19    0.186    0.116
0.83-0.79       48      391       48   12.3      1.0      9558.74     6.16    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.79      482     3073      462   15.0      1.0     21350.77     6.41    0.034    0.042
 inf-0.84      421     2585      401   15.5      1.0     22847.61     6.43    0.034    0.042
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:             -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
RRPPROF to HKL transformation matrix:   -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
   No constraint
   UB - matrix:
       0.050293   -0.089803    0.109140   (  0.000018    0.000012    0.000021 )
       0.099962    0.117942    0.048078   (  0.000017    0.000011    0.000019 )
      -0.070224    0.104012    0.039536   (  0.000023    0.000015    0.000026 )
   M - matrix:
       0.017453   -0.000031    0.007519   (  0.000005    0.000004    0.000004 )
      -0.000031    0.032793   -0.000018   (  0.000004    0.000005    0.000004 )
       0.007519   -0.000018    0.015786   (  0.000004    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.050293   -0.089803    0.109140   (  0.000018    0.000012    0.000021 )
       0.099962    0.117942    0.048078   (  0.000017    0.000011    0.000019 )
      -0.070224    0.104012    0.039536   (  0.000023    0.000015    0.000026 )
   M - matrix:
       0.017472    0.000000    0.007493   (  0.000011    0.000000    0.000008 )
       0.000000    0.032786    0.000000   (  0.000000    0.000004    0.000000 )
       0.007493    0.000000    0.015746   (  0.000008    0.000000    0.000010 )
    unit cell:
      13.080(2)    8.5072(13) 13.753(2)        
      89.985(13) 116.934(17)  89.941(13) 
      V = 1364.4(4) 
    unit cell:
      13.063(6)   8.5078(5) 13.760(6)       
      90.0      116.85(6)   90.0      
      V = 1364.4(9) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 84.000,98 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.721)
PROFFIT INFO: signal sum: min=-14.0000 max=7280.0000
PROFFIT INFO: signal sum lp corr: min=-7.4750 max=9501.8517
PROFFIT INFO: background sum: min=5.0000 max=62.0000
PROFFIT INFO: background sum sig2: min=132.0000 max=429.0000
PROFFIT INFO: num of signal pixels: min=158 max=572
PROFFIT INFO: Inet: min=-82.5622 max=380074.0625
PROFFIT INFO: sig(Inet): min=125.7358 max=4960.7915
PROFFIT INFO: Inet/sig(Inet): min=-0.47 max=86.50
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      133     261     299     307     323     369     473     601     709     719     719
Percent     18.5    36.3    41.6    42.7    44.9    51.3    65.8    83.6    98.6   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          482    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          482    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    380074-    113528            23        201066.61          54.95     100.00
    113370-     78060            23         97099.69          40.19     100.00
     76018-     47086            23         59252.98          32.67     100.00
     45910-     29595            23         37071.46          25.55     100.00
     29386-     19835            23         25034.68          20.58     100.00
     19008-     10884            23         14288.65          15.95     100.00
      9509-      5489            23          7365.98          11.46     100.00
      5449-      2522            23          4199.89           8.42     100.00
      2465-       812            23          1642.68           4.91      95.65
       777-       -83            30           261.53           1.09       0.00
------------------------------------------------------------------------------------
    380074-       -83           237         43415.05          20.97      86.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.48-      1.31            23        112982.03          35.49       91.30
      1.31-      1.22            23         39234.73          18.86       91.30
      1.21-      1.16            23         49091.86          21.86       91.30
      1.16-      1.07            23         46109.88          20.12       91.30
      1.07-      1.03            23         40856.06          17.02       82.61
      1.02-      0.97            23         43014.03          18.98       78.26
      0.95-      0.92            23         38008.79          19.34       78.26
      0.91-      0.87            23         24893.58          17.04       86.96
      0.87-      0.84            23         23822.64          18.97       91.30
      0.84-      0.79            30         22501.77          21.78       86.67
------------------------------------------------------------------------------------
      1.48-      0.79           237         43415.05          20.97       86.92
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:37:46 2024
Sorting 237 observations
8 unique observations with >     7.00 F2/sig(F2)
237 observations in 1 runs
Run #  start #  end #  total #
    1       1      96      96
Total number of frames 96
Maximum number of 8 frame scales suggested for reliable scaling
Glued frame scales: 12 frame = 1 scale
237 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
183 observations >     7.00 F2/sig(F2)
183 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 183 removed 167 = 16, unique = 8)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-82.5622 max=380074.0625
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=125.7358 max=4960.7915

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/97
237 reflections read from tmp file
217 reflections are rejected (0 as outliers, 217 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     10

Initial Chi^2=   0.79115
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.24336
Current error model SIG(F2)^2 =   2.13*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00000
Current error model SIG(F2)^2 =   2.65*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   2.65*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    380074-    113528            23        201066.61          32.95     100.00
    113370-     78060            23         97099.69          24.28     100.00
     76018-     47086            23         59252.98          19.77     100.00
     45910-     29595            23         37071.46          15.31     100.00
     29386-     19835            23         25034.68          12.43     100.00
     19008-     10884            23         14288.65           9.65     100.00
      9509-      5489            23          7365.98           6.95     100.00
      5449-      2522            23          4199.89           5.09     100.00
      2465-       812            23          1642.68           2.95      39.13
       777-       -83            30           261.53           0.66       0.00
------------------------------------------------------------------------------------
    380074-       -83           237         43415.05          12.64      81.43
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.48-      1.31            23        112982.03          21.17       82.61
      1.31-      1.22            23         39234.73          11.36       86.96
      1.21-      1.16            23         49091.86          13.10       86.96
      1.16-      1.07            23         46109.88          12.18       86.96
      1.07-      1.03            23         40856.06          10.30       73.91
      1.02-      0.97            23         43014.03          11.55       73.91
      0.95-      0.92            23         38008.79          11.63       65.22
      0.91-      0.87            23         24893.58          10.34       82.61
      0.87-      0.84            23         23822.64          11.46       86.96
      0.84-      0.79            30         22501.77          13.17       86.67
------------------------------------------------------------------------------------
      1.48-      0.79           237         43415.05          12.64       81.43
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.48-      1.31            23        112982.03          21.17       82.61
      1.48-      1.22            46         76108.38          16.27       84.78
      1.48-      1.16            69         67102.88          15.21       85.51
      1.48-      1.07            92         61854.63          14.45       85.87
      1.48-      1.03           115         57654.91          13.62       83.48
      1.48-      0.97           138         55214.77          13.28       81.88
      1.48-      0.92           161         52756.77          13.04       79.50
      1.48-      0.87           184         49273.87          12.70       79.89
      1.48-      0.84           207         46445.96          12.56       80.68
      1.48-      0.79           237         43415.05          12.64       81.43
------------------------------------------------------------------------------------
      1.48-      0.79           237         43415.05          12.64       81.43
 
Scale applied to data: s=1.000000 (maximum obs:380074.063,used system gain:1.0)!

Without outlier rejection...
Rint      0.033; Rsigma      0.049:  data 237  -> merged 227
With outlier rejection (X-ray)...
Rint      0.033; Rsigma      0.049:  data 237  -> merged 227
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.063, 8.508, 13.760), (alpha, beta, gamma) = (90.000, 116.855, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.793881, 1.482751


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86        1      131     2.00     0.76        2
   1.86 -    1.46        2      131     1.00     1.53        2
   1.45 -    1.27       33      131     1.00    25.19       33
   1.27 -    1.15       34      131     1.03    25.95       35
   1.15 -    1.06       28      131     1.00    21.37       28
   1.06 -    1.00       30      131     1.07    22.90       32
   1.00 -    0.95       10      131     1.00     7.63       10
   0.95 -    0.91       22      131     1.23    16.79       27
   0.91 -    0.87       22      131     1.05    16.79       23
   0.86 -    0.84       17      138     1.06    12.32       18
 ---------------------------------------------------------------
  14.04 -    0.84      199     1317     1.06    15.11      210
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:37:45 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.079898   8.507207  14.045200  90.0695 119.1914  89.9407 

     482 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    6.19



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    242    245    245    240    366    321    324    482


N (int>3sigma) =      0    110    110      0    102    110    135    143    210


Mean intensity =    0.0   19.5   19.3    0.0   19.2   12.9   23.0   22.5   21.4


Mean int/sigma =    0.0    6.6    6.6    0.0    6.0    4.4    6.2    6.4    6.2

Lattice type: C chosen          Volume:      1364.37

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.798    7.805   12.979   99.12  101.43  113.92 

Niggli form:     a.a =    60.806      b.b =    60.922      c.c =   168.444
                 b.c =   -16.049      a.c =   -20.050      a.b =   -24.678 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.125    MONOCLINIC C-lattice R(int) = 0.033 [    10] Vol =   1364.4
Cell:   13.080   8.507  13.753   89.99  116.93   89.94    Volume:      1364.37
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    682.2
Cell:    7.798   7.805  12.979   99.12  101.43  113.92    Volume:       682.18
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    240    241    245    242    363    322    321    482


N (int>3sigma) =      0    102    102      0    110    102    137    140    210


Mean intensity =    0.0   19.2   19.1    0.0   19.5   12.7   22.6   19.2   21.4


Mean int/sigma =    0.0    6.0    6.0    0.0    6.6    4.0    6.2    6.2    6.2


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.019 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     0
 N I>3s    8     0
 <I>    46.2   0.0
 <I/s>  17.0   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.080 8.507 13.753  89.99 116.93 89.94
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        22.874 8.507 13.080  89.94 147.58 90.03
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.753 8.507 22.874  90.03 149.35 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.033       10        13.080 8.507 13.753  89.99 116.93 89.94
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.033       10        22.874 8.507 13.080  89.94 147.58 90.03
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.033       10        13.753 8.507 22.874  90.03 149.35 90.01
           C2 (be=117)     5     A     Y     Y     Y     Y     1965     249    0.033       10        13.080 8.507 13.753  89.99 116.93 89.94
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.033       10        22.874 8.507 13.080  89.94 147.58 90.03
           I2 (be=149)     5     A     Y     Y     Y     Y     1965     249    0.033       10        13.753 8.507 22.874  90.03 149.35 90.01
           Cm (be=117)     8     A     N     ?     Y     Y      132     137    0.000        0        13.080 8.507 13.753  89.99 116.93 89.94
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        22.874 8.507 13.080  89.94 147.58 90.03
           Im (be=149)     8     A     N     ?     Y     Y      132     137    0.000        0        13.753 8.507 22.874  90.03 149.35 90.01
         C2/m (be=117)    12     C     N     N     N     N     1190    2274    0.033       10        13.080 8.507 13.753  89.99 116.93 89.94
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.033       10        22.874 8.507 13.080  89.94 147.58 90.03
         I2/m (be=149)    12     C     N     N     N     N     1190    2274    0.033       10        13.753 8.507 22.874  90.03 149.35 90.01
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.079898   8.507207  13.753194  89.9854 116.9338  89.9407
ZERR    4.00   0.002269   0.001409   0.001231   0.0264   0.0087   0.0138
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    380074-   112726       25       25       25    1.0    194025.11    32.97    0.000    0.000
    111206-    64031       28       28       25    1.1     88815.71    22.55    0.027    0.027
     62283-    36774       26       26       25    1.0     50510.69    18.44    0.047    0.047
     36652-    24664       27       27       25    1.1     29484.02    13.76    0.043    0.043
     23953-    12531       25       25       25    1.0     17996.56    10.72    0.000    0.000
     12350-     6455       25       25       25    1.0      8874.51     7.31    0.000    0.000
      6323-     2992       26       26       25    1.0      4609.03     5.51    0.009    0.009
      2790-      667       27       27       25    1.1      1649.56     2.92    0.146    0.146
       603-      -83       28       28       27    1.0       228.64     0.58    1.000    1.326
-------------------------------------------------------------------------------------------
    380074-      -83      237      237      227    1.0     43415.05    12.64    0.033    0.033
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.30       25       25       25             1.0    104697.03    19.96    0.000    0.000     0.032
1.29-1.21       25       25       25             1.0     46016.86    12.59    0.000    0.000     0.054
1.20-1.14       26       26       25             1.0     38213.92    11.01    0.057    0.057     0.059
1.14-1.05       26       26       25             1.0     40999.81    11.51    0.031    0.031     0.060
1.05-1.01       26       26       25             1.0     45917.69    11.00    0.012    0.012     0.052
1.00-0.92       29       29       25             1.2     44658.48    12.44    0.036    0.036     0.051
0.92-0.87       27       27       25             1.1     27778.97    10.80    0.044    0.044     0.061
0.87-0.84       26       26       25             1.0     25786.52    11.96    0.174    0.174     0.053
0.83-0.79       27       27       27             1.0     20463.87    12.87    0.000    0.000     0.054
------------------------------------------------------------------------------------------------------
 inf-0.79      237      237      227             1.0     43415.05    12.64    0.033    0.033     0.049
 inf-0.84      208      208      198             1.1     46232.96    12.52    0.033    0.033     0.049
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.30       25      357       25    7.0      1.0    104697.03    19.96    0.000    0.000
1.29-1.21       25       94       25   26.6      1.0     46016.86    12.59    0.000    0.000
1.20-1.14       26       83       25   30.1      1.0     38213.92    11.37    0.057    0.063
1.14-1.05       26      129       25   19.4      1.0     40999.81    11.90    0.031    0.057
1.05-1.01       26       87       25   28.7      1.0     45917.69    11.73    0.012    0.031
1.00-0.92       29      220       25   11.4      1.2     44658.48    13.91    0.036    0.032
0.92-0.87       27      157       25   15.9      1.1     27778.97    11.64    0.044    0.040
0.87-0.84       26      174       25   14.4      1.0     25786.52    12.12    0.174    0.148
0.83-0.79       27      202       27   13.4      1.0     20463.87    12.87    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.79      237     1533      227   14.8      1.0     43415.05    13.10    0.033    0.037
 inf-0.84      208     1291      198   15.3      1.1     46232.96    13.04    0.033    0.037
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:37:47 2024)
ID: 15908; threads 115; handles 6808; mem 847084.00 (6949552.00)kB; time: 12w 4d 20h 40m 55s

MEMORY INFO: Memory PF:20549.0, Ph:12225.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6809, Memory: PF:827.0,peak PF: 1472.8, WS: 600.3, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20551.0, Ph:12226.0, V:6788.0;  
MEMORY INFO: Process info - Handles: 6809, Memory: PF:828.8,peak PF: 1472.8, WS: 602.1, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:37:48 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000020    0.000012    0.000021 )
      -0.051560   -0.116815    0.048314   (  0.000019    0.000011    0.000019 )
       0.110636   -0.104034    0.040459   (  0.000026    0.000015    0.000026 )
     13.06178 (    0.00227 )     8.54340 (    0.00142 )    14.10224 (    0.00218 )
     89.93928 (    0.01300 )   119.45447 (    0.01711 )    89.58629 (    0.01377 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:37:48 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000020    0.000012    0.000021 )
      -0.051560   -0.116815    0.048314   (  0.000019    0.000011    0.000019 )
       0.110636   -0.104034    0.040459   (  0.000026    0.000015    0.000026 )
   M - matrix:
       0.018202   -0.000012    0.008268   (  0.000006    0.000004    0.000004 )
      -0.000012    0.032793    0.000018   (  0.000004    0.000005    0.000004 )
       0.008268    0.000018    0.015786   (  0.000004    0.000004    0.000005 )
    unit cell:
      13.062(2)    8.5434(14) 14.102(2)        
      89.939(13) 119.454(17)  89.586(14) 
      V = 1370.2(4) 
    unit cell:
      13.063(4)   8.5078(5) 14.057(6)       
      90.0      119.15(5)   90.0      
      V = 1364.4(7) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=87, end=136,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_87.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_87.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_87.rpb
PROFFITPEAK info: 238 peaks in the peak location table
UB fit with 129 obs out of 129 (total:129,skipped:0) (100.00%)
   UB - matrix:
       0.058897    0.089082    0.108673   (  0.000072    0.000049    0.000078 )
      -0.051784   -0.117033    0.048193   (  0.000098    0.000066    0.000106 )
       0.109256   -0.104508    0.039377   (  0.000075    0.000050    0.000081 )
   M - matrix:
       0.018087   -0.000111    0.008207   (  0.000021    0.000017    0.000015 )
      -0.000111    0.032554   -0.000075   (  0.000017    0.000021    0.000018 )
       0.008207   -0.000075    0.015683   (  0.000015    0.000018    0.000021 )
    unit cell:
      13.118(9)   8.538(6) 14.087(10)       
      89.93(5)  119.16(7)  89.81(5)   
      V = 1378(2) 
UB fit with 129 obs out of 129 (total:129,skipped:0) (100.00%)
   UB - matrix:
       0.058897    0.089082    0.108673   (  0.000072    0.000049    0.000078 )
      -0.051784   -0.117033    0.048193   (  0.000098    0.000066    0.000106 )
       0.109256   -0.104508    0.039377   (  0.000075    0.000050    0.000081 )
   M - matrix:
       0.018087   -0.000111    0.008207   (  0.000021    0.000017    0.000015 )
      -0.000111    0.032554   -0.000075   (  0.000017    0.000021    0.000018 )
       0.008207   -0.000075    0.015683   (  0.000015    0.000018    0.000021 )
    unit cell:
      13.118(9)   8.538(6) 14.087(10)       
      89.93(5)  119.16(7)  89.81(5)   
      V = 1378(2) 
OTKP changes: 85 1 1 1 
   No constraint
   UB - matrix:
       0.058561    0.089838    0.108813   (  0.000050    0.000034    0.000054 )
      -0.051939   -0.117727    0.047970   (  0.000090    0.000061    0.000098 )
       0.109917   -0.103719    0.039960   (  0.000059    0.000040    0.000064 )
   M - matrix:
       0.018209   -0.000025    0.008273   (  0.000017    0.000014    0.000012 )
      -0.000025    0.032688   -0.000017   (  0.000014    0.000018    0.000015 )
       0.008273   -0.000017    0.015738   (  0.000012    0.000015    0.000016 )
   Constraint
   UB - matrix:
       0.058561    0.089838    0.108813   (  0.000050    0.000034    0.000054 )
      -0.051939   -0.117727    0.047970   (  0.000090    0.000061    0.000098 )
       0.109917   -0.103719    0.039960   (  0.000059    0.000040    0.000064 )
   M - matrix:
       0.018236    0.000000    0.008308   (  0.000017    0.000000    0.000018 )
       0.000000    0.032686    0.000000   (  0.000000    0.000011    0.000000 )
       0.008308    0.000000    0.015789   (  0.000018    0.000000    0.000027 )
UB fit with 129 obs out of 129 (total:129,skipped:0) (100.00%)
    unit cell:
      13.086(7)   8.521(5) 14.075(8)       
      89.98(5)  119.26(6)  89.96(5)  
      V = 1369(1) 
    unit cell:
      13.091(11)   8.5260(14) 14.069(17)       
      90.0       119.32(13)   90.0       
      V = 1369(2) 
UB fit with 129 obs out of 129 (total:129,skipped:0) (100.00%)
   UB - matrix:
       0.058561    0.089838    0.108813   (  0.000050    0.000034    0.000054 )
      -0.051939   -0.117727    0.047970   (  0.000090    0.000061    0.000098 )
       0.109917   -0.103719    0.039960   (  0.000059    0.000040    0.000064 )
   M - matrix:
       0.018209   -0.000025    0.008273   (  0.000017    0.000014    0.000012 )
      -0.000025    0.032688   -0.000017   (  0.000014    0.000018    0.000015 )
       0.008273   -0.000017    0.015738   (  0.000012    0.000015    0.000016 )
    unit cell:
      13.086(7)   8.521(5) 14.075(8)       
      89.98(5)  119.26(6)  89.96(5)  
      V = 1369(1) 
OTKP changes: 85 1 1 1 
OTKP changes: 85 1 1 1 
OTKP changes: 85 1 1 1 
OTKP changes: 85 1 1 1 
OTKP changes: 85 1 1 1 
OTKP changes: 85 1 1 1 
129 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Run 1 Omega scan: (35.000 - 103.000,136 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.765)
HKL list info: 1061 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058561    0.089838    0.108813   (  0.000050    0.000034    0.000054 )
      -0.051939   -0.117727    0.047970   (  0.000090    0.000061    0.000098 )
       0.109917   -0.103719    0.039960   (  0.000059    0.000040    0.000064 )
   M - matrix:
       0.018209   -0.000025    0.008273   (  0.000017    0.000014    0.000012 )
      -0.000025    0.032688   -0.000017   (  0.000014    0.000018    0.000015 )
       0.008273   -0.000017    0.015738   (  0.000012    0.000015    0.000016 )
   Constraint
   UB - matrix:
       0.058561    0.089838    0.108813   (  0.000050    0.000034    0.000054 )
      -0.051939   -0.117727    0.047970   (  0.000090    0.000061    0.000098 )
       0.109917   -0.103719    0.039960   (  0.000059    0.000040    0.000064 )
   M - matrix:
       0.018236    0.000000    0.008308   (  0.000017    0.000000    0.000018 )
       0.000000    0.032686    0.000000   (  0.000000    0.000011    0.000000 )
       0.008308    0.000000    0.015789   (  0.000018    0.000000    0.000027 )
UB fit with 129 obs out of 129 (total:129,skipped:0) (100.00%)
    unit cell:
      13.086(7)   8.521(5) 14.075(8)       
      89.98(5)  119.26(6)  89.96(5)  
      V = 1369(1) 
    unit cell:
      13.091(11)   8.5260(14) 14.069(17)       
      90.0       119.32(13)   90.0       
      V = 1369(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 129 obs out of 129 (total:129,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=87, end=136,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_87.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_87.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_87.rpb
33 of 253 peaks identified as outliers and rejected
220 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
220 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
220 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.50- 1.33  |        22    |    1.119 ( 0.204)   |    0.772 ( 0.218)   |    0.600 ( 0.212)   |
  1.33- 1.24  |        22    |    1.081 ( 0.178)   |    0.685 ( 0.116)   |    0.540 ( 0.166)   |
  1.24- 1.18  |        22    |    1.163 ( 0.195)   |    0.781 ( 0.104)   |    0.625 ( 0.191)   |
  1.17- 1.10  |        22    |    1.121 ( 0.160)   |    0.837 ( 0.168)   |    0.641 ( 0.199)   |
  1.10- 1.06  |        22    |    1.143 ( 0.154)   |    0.892 ( 0.126)   |    0.663 ( 0.138)   |
  1.06- 1.00  |        22    |    1.148 ( 0.222)   |    0.973 ( 0.119)   |    0.604 ( 0.133)   |
  1.00- 0.93  |        22    |    1.123 ( 0.228)   |    1.082 ( 0.187)   |    0.667 ( 0.120)   |
  0.93- 0.89  |        22    |    1.131 ( 0.207)   |    1.130 ( 0.175)   |    0.853 ( 0.220)   |
  0.89- 0.84  |        22    |    1.168 ( 0.148)   |    1.230 ( 0.185)   |    0.818 ( 0.187)   |
  0.84- 0.80  |        22    |    1.205 ( 0.146)   |    1.029 ( 0.188)   |    0.918 ( 0.201)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.50- 0.80  |       220    |    1.140 ( 0.189)   |    0.941 ( 0.234)   |    0.693 ( 0.216)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
UB fit with 220 obs out of 220 (total:220,skipped:0) (100.00%)
   UB - matrix:
       0.058659    0.089902    0.108840   (  0.000021    0.000015    0.000023 )
      -0.051962   -0.117615    0.047994   (  0.000019    0.000013    0.000020 )
       0.109702   -0.103859    0.039887   (  0.000016    0.000011    0.000017 )
   M - matrix:
       0.018175   -0.000008    0.008266   (  0.000005    0.000004    0.000004 )
      -0.000008    0.032702   -0.000002   (  0.000004    0.000005    0.000004 )
       0.008266   -0.000002    0.015741   (  0.000004    0.000004    0.000005 )
    unit cell:
      13.0979(17)   8.5190(12) 14.075(2)        
      90.004(13)  119.256(15)  89.981(11) 
      V = 1370.1(3) 
OTKP changes: 220 1 1 1 
   No constraint
   UB - matrix:
       0.058707    0.089826    0.108962   (  0.000017    0.000011    0.000018 )
      -0.051912   -0.117893    0.048028   (  0.000017    0.000012    0.000018 )
       0.109919   -0.103832    0.039857   (  0.000019    0.000013    0.000020 )
   M - matrix:
       0.018223   -0.000020    0.008285   (  0.000005    0.000004    0.000003 )
      -0.000020    0.032748   -0.000013   (  0.000004    0.000004    0.000004 )
       0.008285   -0.000013    0.015768   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058707    0.089826    0.108962   (  0.000017    0.000011    0.000018 )
      -0.051912   -0.117893    0.048028   (  0.000017    0.000012    0.000018 )
       0.109919   -0.103832    0.039857   (  0.000019    0.000013    0.000020 )
   M - matrix:
       0.018250    0.000000    0.008312   (  0.000004    0.000000    0.000005 )
       0.000000    0.032748    0.000000   (  0.000000    0.000003    0.000000 )
       0.008312    0.000000    0.015801   (  0.000005    0.000000    0.000008 )
UB fit with 220 obs out of 220 (total:220,skipped:0) (100.00%)
    unit cell:
      13.0807(18)   8.5130(12) 14.0624(19)       
      89.988(11)  119.257(14)  89.966(11)  
      V = 1366.2(3) 
    unit cell:
      13.083(3)   8.5168(4) 14.060(5)       
      90.0      119.30(4)   90.0      
      V = 1366.2(6) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (35.000 - 103.000,136 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.737)
HKL list info: 1062 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058707    0.089826    0.108962   (  0.000017    0.000011    0.000018 )
      -0.051912   -0.117893    0.048028   (  0.000017    0.000012    0.000018 )
       0.109919   -0.103832    0.039857   (  0.000019    0.000013    0.000020 )
   M - matrix:
       0.018223   -0.000020    0.008285   (  0.000005    0.000004    0.000003 )
      -0.000020    0.032748   -0.000013   (  0.000004    0.000004    0.000004 )
       0.008285   -0.000013    0.015768   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058707    0.089826    0.108962   (  0.000017    0.000011    0.000018 )
      -0.051912   -0.117893    0.048028   (  0.000017    0.000012    0.000018 )
       0.109919   -0.103832    0.039857   (  0.000019    0.000013    0.000020 )
   M - matrix:
       0.018250    0.000000    0.008312   (  0.000004    0.000000    0.000005 )
       0.000000    0.032748    0.000000   (  0.000000    0.000003    0.000000 )
       0.008312    0.000000    0.015801   (  0.000005    0.000000    0.000008 )
UB fit with 220 obs out of 220 (total:220,skipped:0) (100.00%)
    unit cell:
      13.0807(18)   8.5130(12) 14.0624(19)       
      89.988(11)  119.257(14)  89.966(11)  
      V = 1366.2(3) 
    unit cell:
      13.083(3)   8.5168(4) 14.060(5)       
      90.0      119.30(4)   90.0      
      V = 1366.2(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 220 obs out of 220 (total:220,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=87, end=136,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_87.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_87.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_87.rpb
33 of 247 peaks identified as outliers and rejected
214 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
214 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
214 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        21    |    1.160 ( 0.237)   |    0.802 ( 0.218)   |    0.556 ( 0.167)   |
  1.31- 1.24  |        21    |    1.166 ( 0.228)   |    0.695 ( 0.141)   |    0.597 ( 0.182)   |
  1.24- 1.18  |        21    |    1.205 ( 0.213)   |    0.761 ( 0.120)   |    0.591 ( 0.195)   |
  1.18- 1.09  |        21    |    1.127 ( 0.118)   |    0.837 ( 0.101)   |    0.692 ( 0.206)   |
  1.09- 1.05  |        21    |    1.113 ( 0.135)   |    0.860 ( 0.087)   |    0.667 ( 0.174)   |
  1.05- 0.99  |        21    |    1.140 ( 0.219)   |    0.998 ( 0.118)   |    0.610 ( 0.148)   |
  0.99- 0.92  |        21    |    1.148 ( 0.257)   |    1.082 ( 0.178)   |    0.669 ( 0.157)   |
  0.92- 0.89  |        21    |    1.162 ( 0.259)   |    1.155 ( 0.185)   |    0.832 ( 0.244)   |
  0.89- 0.84  |        21    |    1.225 ( 0.212)   |    1.215 ( 0.177)   |    0.882 ( 0.249)   |
  0.84- 0.80  |        25    |    1.170 ( 0.222)   |    1.020 ( 0.192)   |    0.959 ( 0.218)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       214    |    1.162 ( 0.217)   |    0.944 ( 0.229)   |    0.710 ( 0.238)   |

Optimal grid size for profile fitting: 7 x 7


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 9.2  |        21    |    1.150 ( 0.176)   |    1.040 ( 0.276)   |    0.860 ( 0.284)   |
  9.4-13.4  |        21    |    1.150 ( 0.193)   |    1.017 ( 0.220)   |    0.733 ( 0.254)   |
 13.4-16.0  |        21    |    1.111 ( 0.175)   |    0.944 ( 0.243)   |    0.777 ( 0.175)   |
 16.0-18.7  |        21    |    1.106 ( 0.171)   |    1.013 ( 0.236)   |    0.762 ( 0.220)   |
 18.7-21.3  |        21    |    1.167 ( 0.210)   |    0.935 ( 0.267)   |    0.744 ( 0.260)   |
 21.4-23.7  |        21    |    1.220 ( 0.309)   |    0.957 ( 0.210)   |    0.723 ( 0.213)   |
 23.8-27.0  |        21    |    1.192 ( 0.167)   |    0.910 ( 0.170)   |    0.654 ( 0.158)   |
 27.1-29.8  |        21    |    1.235 ( 0.253)   |    0.967 ( 0.171)   |    0.614 ( 0.312)   |
 29.8-33.9  |        21    |    1.080 ( 0.190)   |    0.824 ( 0.208)   |    0.673 ( 0.140)   |
 33.9-44.0  |        25    |    1.200 ( 0.227)   |    0.852 ( 0.168)   |    0.585 ( 0.175)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |       214    |    1.162 ( 0.217)   |    0.944 ( 0.229)   |    0.710 ( 0.238)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0013 b=0.97
 e2 dimension: a=-0.0062 b=1.14
 e3 dimension: a=-0.0105 b=1.23

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       100
Maximum peak integral for reflections I/sig<=    100 - raw:      8054 lp-corr:     11774
Maximum peak integral for reflections I/sig<=  10000 - raw:     12352 lp-corr:     18628
PROFFITPEAK - Finished at Mon Feb 19 09:37:51 2024
PROFFITMAIN - Started at Mon Feb 19 09:37:51 2024
OTKP changes: 214 1 1 1 
   No constraint
   UB - matrix:
       0.058828    0.089828    0.109071   (  0.000016    0.000011    0.000018 )
      -0.051888   -0.117877    0.048065   (  0.000016    0.000011    0.000017 )
       0.109684   -0.103986    0.039599   (  0.000020    0.000013    0.000021 )
   M - matrix:
       0.018184   -0.000005    0.008266   (  0.000005    0.000004    0.000003 )
      -0.000005    0.032777    0.000014   (  0.000004    0.000004    0.000004 )
       0.008266    0.000014    0.015775   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058828    0.089828    0.109071   (  0.000016    0.000011    0.000018 )
      -0.051888   -0.117877    0.048065   (  0.000016    0.000011    0.000017 )
       0.109684   -0.103986    0.039599   (  0.000020    0.000013    0.000021 )
   M - matrix:
       0.018189    0.000000    0.008251   (  0.000005    0.000000    0.000005 )
       0.000000    0.032771    0.000000   (  0.000000    0.000003    0.000000 )
       0.008251    0.000000    0.015753   (  0.000005    0.000000    0.000008 )
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
    unit cell:
      13.0892(18)   8.5093(12) 14.0531(19)       
      90.047(11)  119.212(14)  89.967(11)  
      V = 1366.2(3) 
    unit cell:
      13.081(3)   8.5094(4) 14.056(5)       
      90.0      119.17(4)   90.0      
      V = 1366.2(6) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Run 1 Omega scan: (35.000 - 103.000,136 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.736)
HKL list info: 1044 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058828    0.089828    0.109071   (  0.000016    0.000011    0.000018 )
      -0.051888   -0.117877    0.048065   (  0.000016    0.000011    0.000017 )
       0.109684   -0.103986    0.039599   (  0.000020    0.000013    0.000021 )
   M - matrix:
       0.018184   -0.000005    0.008266   (  0.000005    0.000004    0.000003 )
      -0.000005    0.032777    0.000014   (  0.000004    0.000004    0.000004 )
       0.008266    0.000014    0.015775   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058828    0.089828    0.109071   (  0.000016    0.000011    0.000018 )
      -0.051888   -0.117877    0.048065   (  0.000016    0.000011    0.000017 )
       0.109684   -0.103986    0.039599   (  0.000020    0.000013    0.000021 )
   M - matrix:
       0.018189    0.000000    0.008251   (  0.000005    0.000000    0.000005 )
       0.000000    0.032771    0.000000   (  0.000000    0.000003    0.000000 )
       0.008251    0.000000    0.015753   (  0.000005    0.000000    0.000008 )
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
    unit cell:
      13.0892(18)   8.5093(12) 14.0531(19)       
      90.047(11)  119.212(14)  89.967(11)  
      V = 1366.2(3) 
    unit cell:
      13.081(3)   8.5094(4) 14.056(5)       
      90.0      119.17(4)   90.0      
      V = 1366.2(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.134847   -0.000055    0.061287   (  0.000020    0.000014    0.000022 )
       0.000009    0.181040    0.000080   (  0.000013    0.000009    0.000014 )
      -0.000002    0.000005    0.109642   (  0.000018    0.000013    0.000020 )
   M - matrix:
       0.018184   -0.000006    0.008264   (  0.000005    0.000003    0.000004 )
      -0.000006    0.032775    0.000012   (  0.000003    0.000003    0.000003 )
       0.008264    0.000012    0.015777   (  0.000004    0.000003    0.000005 )
   Constraint
   UB - matrix:
       0.134847   -0.000055    0.061287   (  0.000020    0.000014    0.000022 )
       0.000009    0.181040    0.000080   (  0.000013    0.000009    0.000014 )
      -0.000002    0.000005    0.109642   (  0.000018    0.000013    0.000020 )
   M - matrix:
       0.018190    0.000000    0.008251   (  0.000005    0.000000    0.000005 )
       0.000000    0.032771    0.000000   (  0.000000    0.000003    0.000000 )
       0.008251    0.000000    0.015753   (  0.000005    0.000000    0.000008 )
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
    unit cell:
      13.088(2)   8.5095(4) 14.051(3)       
      90.041(9) 119.203(19) 89.968(7) 
      V = 1366.0(3) 
    unit cell:
      13.080(3)   8.5090(4) 14.056(5)       
      90.0      119.17(4)   90.0      
      V = 1366.0(6) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=136, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=87, end=136,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_87.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_87.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_87.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 24 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058826    0.089825    0.109075   (  0.000016    0.000011    0.000018 )
      -0.051887   -0.117880    0.048065   (  0.000016    0.000011    0.000017 )
       0.109685   -0.103987    0.039599   (  0.000020    0.000013    0.000021 )
   M - matrix:
       0.018184   -0.000005    0.008266   (  0.000005    0.000004    0.000003 )
      -0.000005    0.032778    0.000014   (  0.000004    0.000004    0.000004 )
       0.008266    0.000014    0.015776   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058826    0.089825    0.109075   (  0.000016    0.000011    0.000018 )
      -0.051887   -0.117880    0.048065   (  0.000016    0.000011    0.000017 )
       0.109685   -0.103987    0.039599   (  0.000020    0.000013    0.000021 )
   M - matrix:
       0.018190    0.000000    0.008251   (  0.000005    0.000000    0.000005 )
       0.000000    0.032771    0.000000   (  0.000000    0.000003    0.000000 )
       0.008251    0.000000    0.015753   (  0.000005    0.000000    0.000008 )
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
    unit cell:
      13.0893(18)   8.5092(12) 14.0527(19)       
      90.047(11)  119.212(14)  89.966(11)  
      V = 1366.1(3) 
    unit cell:
      13.081(3)   8.5093(4) 14.056(5)       
      90.0      119.17(4)   90.0      
      V = 1366.1(6) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 24 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
669 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:37:51 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 103.000,136 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.736)
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-14.0000 max=12349.0000
PROFFIT INFO: signal sum lp corr: min=-17.8515 max=18495.1766
PROFFIT INFO: background sum: min=5.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=123.0000 max=456.0000
PROFFIT INFO: num of signal pixels: min=155 max=528
PROFFIT INFO: Inet: min=-226.7805 max=739807.0000
PROFFIT INFO: sig(Inet): min=48.1817 max=6702.3057
PROFFIT INFO: Inet/sig(Inet): min=-2.96 max=110.38
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      182     336     367     372     385     422     494     579     660     667     667
Percent     27.3    50.4    55.0    55.8    57.7    63.3    74.1    86.8    99.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          669    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          669    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    739807-     76191            66        158822.37          47.90     100.00
     75561-     29823            66         49478.39          29.79     100.00
     29357-      9790            66         18950.84          17.73     100.00
      9614-      2388            66          5459.69           9.34     100.00
      2353-       201            66           933.92           3.09      46.97
       195-        78            66           120.04           0.68       0.00
        77-        54            66            66.18           0.39       0.00
        53-       -60            66           -16.88          -0.14       0.00
       -61-       -75            66           -67.79          -0.48       0.00
       -75-      -227            73          -111.91          -0.92       0.00
------------------------------------------------------------------------------------
    739807-      -227           667         23117.12          10.62      44.23
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.31            66         58506.88          15.91       37.88
      1.31-      1.20            66         36029.10          14.29       59.09
      1.20-      1.14            66         21869.28           9.50       40.91
      1.14-      1.06            66         21478.86          10.63       54.55
      1.06-      1.02            66         20528.12           8.39       39.39
      1.02-      0.94            66         19347.53           9.09       36.36
      0.94-      0.91            66         22574.28          11.16       46.97
      0.91-      0.87            66         10676.44           7.94       42.42
      0.87-      0.83            66         11099.68           8.82       43.94
      0.83-      0.79            73         10408.83          10.45       41.10
------------------------------------------------------------------------------------
      1.49-      0.79           667         23117.12          10.62       44.23
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:37:51 2024
Sorting 667 observations
9 unique observations with >     7.00 F2/sig(F2)
667 observations in 1 runs
Run #  start #  end #  total #
    1       1     134     134
Total number of frames 134
Maximum number of 9 frame scales suggested for reliable scaling
Glued frame scales: 15 frame = 1 scale
667 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
254 observations >     7.00 F2/sig(F2)
254 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 254 removed 236 = 18, unique = 9)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-226.7805 max=739807.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=48.1817 max=6702.3057

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/135
667 reflections read from tmp file
619 reflections are rejected (0 as outliers, 619 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     24

Initial Chi^2=   0.43648
Cycle 1, Chi^2=   0.95655
Current error model SIG(F2)^2 =   0.56*(I_RAW + I_BACK)+(0.03996*<F2>)^2
Cycle 2, Chi^2=   0.99980
Current error model SIG(F2)^2 =   0.50*(I_RAW + I_BACK)+(0.04267*<F2>)^2
Cycle 3, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.50*(I_RAW + I_BACK)+(0.04251*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.50*(I_RAW + I_BACK)+(0.04251*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    739807-     76191            66        158822.37          21.95     100.00
     75561-     29823            66         49478.39          20.17     100.00
     29357-      9790            66         18950.84          16.70     100.00
      9614-      2388            66          5459.69          11.13     100.00
      2353-       201            66           933.92           4.12      53.03
       195-        78            66           120.04           0.92       0.00
        77-        54            66            66.18           0.51       0.00
        53-       -60            66           -16.88          -0.14       0.00
       -61-       -75            66           -67.79          -0.50       0.00
       -75-      -227            73          -111.91          -0.83       0.00
------------------------------------------------------------------------------------
    739807-      -227           667         23117.12           7.32      44.83
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.31            66         58506.88           7.20       37.88
      1.31-      1.20            66         36029.10           9.47       59.09
      1.20-      1.14            66         21869.28           6.85       42.42
      1.14-      1.06            66         21478.86           8.74       54.55
      1.06-      1.02            66         20528.12           6.15       40.91
      1.02-      0.94            66         19347.53           6.71       36.36
      0.94-      0.91            66         22574.28           7.56       46.97
      0.91-      0.87            66         10676.44           6.56       43.94
      0.87-      0.83            66         11099.68           6.71       45.45
      0.83-      0.79            73         10408.83           7.23       41.10
------------------------------------------------------------------------------------
      1.49-      0.79           667         23117.12           7.32       44.83
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.31            66         58506.88           7.20       37.88
      1.49-      1.20           132         47267.99           8.33       48.48
      1.49-      1.14           198         38801.75           7.84       46.46
      1.49-      1.06           264         34471.03           8.07       48.48
      1.49-      1.02           330         31682.45           7.68       46.97
      1.49-      0.94           396         29626.63           7.52       45.20
      1.49-      0.91           462         28619.15           7.53       45.45
      1.49-      0.87           528         26376.31           7.41       45.27
      1.49-      0.83           594         24678.91           7.33       45.29
      1.49-      0.79           667         23117.12           7.32       44.83
------------------------------------------------------------------------------------
      1.49-      0.79           667         23117.12           7.32       44.83
 
Scale applied to data: s=1.000000 (maximum obs:739807.000,used system gain:1.0)!

Without outlier rejection...
Rint      0.033; Rsigma      0.051:  data 667  -> merged 643
With outlier rejection (X-ray)...
Rint      0.032; Rsigma      0.051:  data 667  -> merged 643
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.081, 8.509, 14.056), (alpha, beta, gamma) = (90.000, 119.171, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.793188, 1.496155


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86        0      262     0.00     0.00        0
   1.86 -    1.45        7      262     1.00     2.67        7
   1.45 -    1.27       89      262     1.00    33.97       89
   1.27 -    1.15       90      262     1.01    34.35       91
   1.15 -    1.06       79      262     1.00    30.15       79
   1.06 -    1.00       83      262     1.07    31.68       89
   1.00 -    0.95       34      262     1.00    12.98       34
   0.95 -    0.90       67      262     1.13    25.57       76
   0.90 -    0.87       63      262     1.05    24.05       66
   0.87 -    0.84       51      269     1.08    18.96       55
 ---------------------------------------------------------------
  14.05 -    0.84      563     2627     1.04    21.43      586
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:37:51 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.089284   8.509228  14.052717  90.0473 119.2121  89.9661 

     667 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    7.32



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    337    337    338    331    506    442    447    667


N (int>3sigma) =      0    157    157      0    147    157    195    204    299


Mean intensity =    0.0   24.5   24.5    0.0   21.1   16.3   24.3   24.1   23.1


Mean int/sigma =    0.0    7.9    7.9    0.0    7.2    5.3    7.4    7.6    7.3

Lattice type: C chosen          Volume:      1366.12

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.804    7.808   12.984   99.10  101.45  113.94 

Niggli form:     a.a =    60.901      b.b =    60.967      c.c =   168.576
                 b.c =   -16.032      a.c =   -20.105      a.b =   -24.731 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.078    MONOCLINIC C-lattice R(int) = 0.031 [    12] Vol =   1366.1
Cell:   13.089   8.509  13.757   89.98  116.93   89.97    Volume:      1366.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    683.1
Cell:    7.804   7.808  12.984   99.10  101.45  113.94    Volume:       683.06
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    331    337    338    337    503    443    447    667


N (int>3sigma) =      0    147    147      0    157    147    198    200    299


Mean intensity =    0.0   21.1   20.7    0.0   24.5   13.9   22.4   22.0   23.1


Mean int/sigma =    0.0    7.2    7.0    0.0    7.9    4.7    7.3    7.2    7.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.039 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     0
 N I>3s    8     0
 <I>    46.3   0.0
 <I/s>  19.6   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.089 8.509 13.757  89.98 116.93 89.97
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        22.885 8.509 13.089  89.97 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.757 8.509 22.885  90.01 149.34 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.031       12        13.089 8.509 13.757  89.98 116.93 89.97
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.031       12        22.885 8.509 13.089  89.97 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.031       12        13.757 8.509 22.885  90.01 149.34 90.02
           C2 (be=117)     5     A     Y     Y     Y     Y     1965     249    0.031       12        13.089 8.509 13.757  89.98 116.93 89.97
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.031       12        22.885 8.509 13.089  89.97 147.59 90.01
           I2 (be=149)     5     A     Y     Y     Y     Y     1965     249    0.031       12        13.757 8.509 22.885  90.01 149.34 90.02
           Cm (be=117)     8     A     N     ?     Y     Y      132     137    0.000        0        13.089 8.509 13.757  89.98 116.93 89.97
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        22.885 8.509 13.089  89.97 147.59 90.01
           Im (be=149)     8     A     N     ?     Y     Y      132     137    0.000        0        13.757 8.509 22.885  90.01 149.34 90.02
         C2/m (be=117)    12     C     N     N     N     N     1190    2274    0.031       12        13.089 8.509 13.757  89.98 116.93 89.97
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.031       12        22.885 8.509 13.089  89.97 147.59 90.01
         I2/m (be=149)    12     C     N     N     N     N     1190    2274    0.031       12        13.757 8.509 22.885  90.01 149.34 90.02
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.089284   8.509228  13.757419  89.9839 116.9309  89.9661
ZERR    4.00   0.001844   0.001171   0.001022   0.0220   0.0077   0.0113
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    739807-    75561       67       67       64    1.0    157579.66    21.95    0.028    0.028
     74228-    28389       67       67       64    1.0     48473.99    20.08    0.029    0.029
     28382-     9614       65       65       64    1.0     18501.91    16.59    0.064    0.064
      9587-     2388       65       65       64    1.0      5395.77    11.11    0.015    0.015
      2353-      195       66       66       64    1.0       930.60     4.10    0.061    0.061
       192-       77       65       65       64    1.0       120.22     0.91    1.000    1.326
        77-       46       65       65       64    1.0        65.15     0.51    0.409    0.409
        46-      -61       74       74       64    1.2       -16.15    -0.13    1.000    5.430
       -61-      -76       66       66       64    1.0       -68.36    -0.51    0.318    0.318
       -76-     -227       67       67       67    1.0      -113.28    -0.83    0.000    0.000
-------------------------------------------------------------------------------------------
    739807-     -227      667      667      643    1.0     23117.12     7.32    0.032    0.032
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.32       64       64       64             1.0     57967.14     7.09    0.000    0.000     0.046
1.32-1.21       64       64       64             1.0     38227.57     9.71    0.000    0.000     0.049
1.21-1.14       65       65       64             1.0     19851.26     6.88    0.064    0.064     0.054
1.14-1.07       64       64       64             1.0     25430.15     8.88    0.000    0.000     0.054
1.07-1.02       70       70       64             1.1     17099.67     5.51    0.017    0.017     0.055
1.02-0.95       64       64       64             1.0     21562.86     7.48    0.000    0.000     0.054
0.94-0.91       73       73       64             1.1     21519.01     7.19    0.040    0.040     0.052
0.90-0.87       67       67       64             1.0     12845.60     7.23    0.033    0.033     0.056
0.87-0.83       69       69       64             1.1      9730.02     6.53    0.027    0.027     0.056
0.83-0.79       67       67       67             1.0      9923.56     6.98    0.000    0.000     0.056
------------------------------------------------------------------------------------------------------
 inf-0.79      667      667      643             1.0     23117.12     7.32    0.032    0.032     0.051
 inf-0.84      586      586      563             1.0     24768.27     7.33    0.033    0.033     0.051
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.32       64      700       64    9.1      1.0     57967.14     7.09    0.000    0.000
1.32-1.21       64      199       64   32.2      1.0     38227.57     9.71    0.000    0.000
1.21-1.14       65      162       64   39.5      1.0     19851.26     7.10    0.064    0.040
1.14-1.07       64      211       64   30.3      1.0     25430.15     8.88    0.000    0.000
1.07-1.02       70      195       64   32.8      1.1     17099.67     5.97    0.017    0.037
1.02-0.95       64      367       64   17.4      1.0     21562.86     7.48    0.000    0.000
0.94-0.91       73      239       64   26.8      1.1     21519.01     7.87    0.040    0.036
0.90-0.87       67      258       64   24.8      1.0     12845.60     7.49    0.033    0.036
0.87-0.83       69      318       64   20.1      1.1      9730.02     6.91    0.027    0.039
0.83-0.79       67      398       67   16.8      1.0      9923.56     6.98    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.79      667     3076      643   20.9      1.0     23117.12     7.53    0.032    0.037
 inf-0.84      586     2616      563   21.5      1.0     24768.27     7.54    0.033    0.037
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:             -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
RRPPROF to HKL transformation matrix:   -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
   No constraint
   UB - matrix:
       0.050249   -0.089825    0.109075   (  0.000012    0.000011    0.000018 )
       0.099952    0.117880    0.048065   (  0.000012    0.000011    0.000017 )
      -0.070086    0.103987    0.039599   (  0.000015    0.000013    0.000021 )
   M - matrix:
       0.017427   -0.000019    0.007510   (  0.000003    0.000003    0.000003 )
      -0.000019    0.032778   -0.000014   (  0.000003    0.000004    0.000004 )
       0.007510   -0.000014    0.015776   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.050249   -0.089825    0.109075   (  0.000012    0.000011    0.000018 )
       0.099952    0.117880    0.048065   (  0.000012    0.000011    0.000017 )
      -0.070086    0.103987    0.039599   (  0.000015    0.000013    0.000021 )
   M - matrix:
       0.017441    0.000000    0.007502   (  0.000005    0.000000    0.000006 )
       0.000000    0.032771    0.000000   (  0.000000    0.000003    0.000000 )
       0.007502    0.000000    0.015753   (  0.000006    0.000000    0.000008 )
    unit cell:
      13.0893(16)   8.5092(10) 13.7574(19)       
      89.984(10)  116.931(13)  89.966(10)  
      V = 1366.1(3) 
    unit cell:
      13.081(3)   8.5093(4) 13.764(5)       
      90.0      116.91(4)   90.0      
      V = 1366.1(6) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 103.000,136 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.736)
PROFFIT INFO: signal sum: min=-14.0000 max=12349.0000
PROFFIT INFO: signal sum lp corr: min=-17.8515 max=18495.1766
PROFFIT INFO: background sum: min=5.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=123.0000 max=456.0000
PROFFIT INFO: num of signal pixels: min=155 max=528
PROFFIT INFO: Inet: min=-78.4269 max=739807.0000
PROFFIT INFO: sig(Inet): min=75.5705 max=6702.3057
PROFFIT INFO: Inet/sig(Inet): min=-1.04 max=110.38
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      185     351     396     406     432     506     650     820     982     996     996
Percent     18.6    35.2    39.8    40.8    43.4    50.8    65.3    82.3    98.6   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          669    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          669    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    739807-    127144            32        223230.46          56.93     100.00
    120468-     77898            32         99528.22          39.65     100.00
     77808-     51030            32         63154.52          32.62     100.00
     49604-     30821            32         39944.56          27.51     100.00
     30593-     22121            32         25928.53          21.54     100.00
     20043-     11586            32         14906.25          16.01     100.00
     11455-      5563            32          8280.22          11.76     100.00
      5456-      2910            32          4358.60           8.64     100.00
      2793-      1113            32          1960.08           5.27     100.00
      1097-       -78            41           390.98           1.61      17.07
------------------------------------------------------------------------------------
    739807-       -78           329         46861.26          21.59      89.67
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.30            32        130338.46          36.19       93.75
      1.29-      1.22            32         56289.02          22.50       93.75
      1.21-      1.14            32         46022.91          21.19       90.63
      1.14-      1.07            32         47979.98          20.90       96.88
      1.07-      1.02            32         39931.09          17.18       87.50
      1.02-      0.95            32         42111.36          20.16       84.38
      0.95-      0.91            32         43718.42          21.29       84.38
      0.91-      0.87            32         22894.34          16.31       87.50
      0.87-      0.84            32         22770.04          17.91       93.75
      0.84-      0.79            41         23209.17          22.13       85.37
------------------------------------------------------------------------------------
      1.49-      0.79           329         46861.26          21.59       89.67
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:37:52 2024
Sorting 329 observations
9 unique observations with >     7.00 F2/sig(F2)
329 observations in 1 runs
Run #  start #  end #  total #
    1       1     134     134
Total number of frames 134
Maximum number of 9 frame scales suggested for reliable scaling
Glued frame scales: 15 frame = 1 scale
329 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
254 observations >     7.00 F2/sig(F2)
254 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 254 removed 236 = 18, unique = 9)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-78.4269 max=739807.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=75.5705 max=6702.3057

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/135
329 reflections read from tmp file
305 reflections are rejected (0 as outliers, 305 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     12

Initial Chi^2=   0.55827
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.41618
Current error model SIG(F2)^2 =   1.42*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00000
Current error model SIG(F2)^2 =   2.01*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   2.01*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    739807-    127144            32        223230.46          39.33     100.00
    120468-     77898            32         99528.22          27.55     100.00
     77808-     51030            32         63154.52          22.61     100.00
     49604-     30821            32         39944.56          19.01     100.00
     30593-     22121            32         25928.53          14.91     100.00
     20043-     11586            32         14906.25          11.13     100.00
     11455-      5563            32          8280.22           8.17     100.00
      5456-      2910            32          4358.60           6.01     100.00
      2793-      1113            32          1960.08           3.65      71.88
      1097-       -78            41           390.98           1.12       2.44
------------------------------------------------------------------------------------
    739807-       -78           329         46861.26          14.96      85.11
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.30            32        130338.46          24.89       87.50
      1.29-      1.22            32         56289.02          15.56       90.63
      1.21-      1.14            32         46022.91          14.60       84.38
      1.14-      1.07            32         47979.98          14.54       90.63
      1.07-      1.02            32         39931.09          11.95       81.25
      1.02-      0.95            32         42111.36          14.03       84.38
      0.95-      0.91            32         43718.42          14.73       78.13
      0.91-      0.87            32         22894.34          11.38       84.38
      0.87-      0.84            32         22770.04          12.45       90.63
      0.84-      0.79            41         23209.17          15.35       80.49
------------------------------------------------------------------------------------
      1.49-      0.79           329         46861.26          14.96       85.11
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.49-      1.30            32        130338.46          24.89       87.50
      1.49-      1.22            64         93313.74          20.23       89.06
      1.49-      1.14            96         77550.13          18.35       87.50
      1.49-      1.07           128         70157.59          17.40       88.28
      1.49-      1.02           160         64112.29          16.31       86.88
      1.49-      0.95           192         60445.47          15.93       86.46
      1.49-      0.91           224         58055.89          15.76       85.27
      1.49-      0.87           256         53660.70          15.21       85.16
      1.49-      0.84           288         50228.40          14.90       85.76
      1.49-      0.79           329         46861.26          14.96       85.11
------------------------------------------------------------------------------------
      1.49-      0.79           329         46861.26          14.96       85.11
 
Scale applied to data: s=1.000000 (maximum obs:739807.000,used system gain:1.0)!

Without outlier rejection...
Rint      0.031; Rsigma      0.041:  data 329  -> merged 317
With outlier rejection (X-ray)...
Rint      0.031; Rsigma      0.041:  data 329  -> merged 317
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.081, 8.509, 13.764), (alpha, beta, gamma) = (90.000, 116.911, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.794080, 1.496005


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86        1      131     2.00     0.76        2
   1.86 -    1.46        4      131     1.00     3.05        4
   1.45 -    1.27       42      131     1.00    32.06       42
   1.27 -    1.15       46      131     1.02    35.11       47
   1.15 -    1.06       44      131     1.00    33.59       44
   1.06 -    1.00       38      131     1.05    29.01       40
   1.00 -    0.95       16      131     1.00    12.21       16
   0.95 -    0.91       33      131     1.15    25.19       38
   0.91 -    0.87       32      131     1.06    24.43       34
   0.87 -    0.84       24      139     1.04    17.27       25
 ---------------------------------------------------------------
  14.05 -    0.84      280     1318     1.04    21.24      292
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:37:51 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.089284   8.509228  14.052717  90.0473 119.2121  89.9661 

     667 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    7.32



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    337    337    338    331    506    442    447    667


N (int>3sigma) =      0    157    157      0    147    157    195    204    299


Mean intensity =    0.0   24.5   24.5    0.0   21.1   16.3   24.3   24.1   23.1


Mean int/sigma =    0.0    7.9    7.9    0.0    7.2    5.3    7.4    7.6    7.3

Lattice type: C chosen          Volume:      1366.12

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.804    7.808   12.984   99.10  101.45  113.94 

Niggli form:     a.a =    60.901      b.b =    60.967      c.c =   168.576
                 b.c =   -16.032      a.c =   -20.105      a.b =   -24.731 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.078    MONOCLINIC C-lattice R(int) = 0.031 [    12] Vol =   1366.1
Cell:   13.089   8.509  13.757   89.98  116.93   89.97    Volume:      1366.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    683.1
Cell:    7.804   7.808  12.984   99.10  101.45  113.94    Volume:       683.06
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    331    337    338    337    503    443    447    667


N (int>3sigma) =      0    147    147      0    157    147    198    200    299


Mean intensity =    0.0   21.1   20.7    0.0   24.5   13.9   22.4   22.0   23.1


Mean int/sigma =    0.0    7.2    7.0    0.0    7.9    4.7    7.3    7.2    7.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.039 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     0
 N I>3s    8     0
 <I>    46.3   0.0
 <I/s>  19.6   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.089 8.509 13.757  89.98 116.93 89.97
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        22.885 8.509 13.089  89.97 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.757 8.509 22.885  90.01 149.34 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.031       12        13.089 8.509 13.757  89.98 116.93 89.97
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.031       12        22.885 8.509 13.089  89.97 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.031       12        13.757 8.509 22.885  90.01 149.34 90.02
           C2 (be=117)     5     A     Y     Y     Y     Y     1965     249    0.031       12        13.089 8.509 13.757  89.98 116.93 89.97
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.031       12        22.885 8.509 13.089  89.97 147.59 90.01
           I2 (be=149)     5     A     Y     Y     Y     Y     1965     249    0.031       12        13.757 8.509 22.885  90.01 149.34 90.02
           Cm (be=117)     8     A     N     ?     Y     Y      132     137    0.000        0        13.089 8.509 13.757  89.98 116.93 89.97
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        22.885 8.509 13.089  89.97 147.59 90.01
           Im (be=149)     8     A     N     ?     Y     Y      132     137    0.000        0        13.757 8.509 22.885  90.01 149.34 90.02
         C2/m (be=117)    12     C     N     N     N     N     1190    2274    0.031       12        13.089 8.509 13.757  89.98 116.93 89.97
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.031       12        22.885 8.509 13.089  89.97 147.59 90.01
         I2/m (be=149)    12     C     N     N     N     N     1190    2274    0.031       12        13.757 8.509 22.885  90.01 149.34 90.02
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.089284   8.509228  13.757419  89.9839 116.9309  89.9661
ZERR    4.00   0.001844   0.001171   0.001022   0.0220   0.0077   0.0113
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    739807-   129492       31       31       31    1.0    226330.02    39.45    0.000    0.000
    127144-    77898       34       34       31    1.1     99701.62    27.75    0.028    0.028
     76191-    49604       32       32       31    1.0     62273.15    22.75    0.031    0.031
     48559-    29999       33       33       31    1.1     39067.12    18.67    0.027    0.027
     29986-    19536       32       32       31    1.0     25271.88    14.41    0.064    0.064
     18995-    11455       31       31       31    1.0     14479.85    11.05    0.000    0.000
     11253-     5563       31       31       31    1.0      8177.80     8.15    0.000    0.000
      5452-     2910       32       32       31    1.0      4358.60     6.01    0.015    0.015
      2793-     1097       32       32       31    1.0      1959.58     3.68    0.060    0.060
      1047-      -55       41       41       38    1.1       391.37     1.10    0.283    0.314
-------------------------------------------------------------------------------------------
    739807-      -55      329      329      317    1.0     46861.26    14.96    0.031    0.031
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.30       31       31       31             1.0    133942.65    25.34    0.000    0.000     0.024
1.30-1.22       31       31       31             1.0     56350.42    15.61    0.000    0.000     0.041
1.22-1.15       32       32       31             1.0     48178.19    15.20    0.064    0.064     0.048
1.14-1.08       31       31       31             1.0     48058.24    14.22    0.000    0.000     0.049
1.08-1.03       33       33       31             1.1     38806.52    11.93    0.015    0.015     0.050
1.03-0.97       31       31       31             1.0     43242.42    14.00    0.000    0.000     0.051
0.97-0.91       36       36       31             1.2     40443.26    14.18    0.039    0.039     0.045
0.91-0.87       33       33       31             1.1     22478.30    11.32    0.032    0.032     0.059
0.87-0.84       32       32       31             1.0     23810.30    12.79    0.060    0.060     0.048
0.84-0.79       39       39       38             1.0     23229.79    15.49    0.023    0.023     0.044
------------------------------------------------------------------------------------------------------
 inf-0.79      329      329      317             1.0     46861.26    14.96    0.031    0.031     0.041
 inf-0.84      290      290      279             1.0     50039.29    14.89    0.032    0.032     0.041
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.30       31      357       31    8.7      1.0    133942.65    25.34    0.000    0.000
1.30-1.22       31       75       31   41.3      1.0     56350.42    15.61    0.000    0.000
1.22-1.15       32       89       31   34.8      1.0     48178.19    15.53    0.064    0.055
1.14-1.08       31       90       31   34.4      1.0     48058.24    14.22    0.000    0.000
1.08-1.03       33      100       31   31.0      1.1     38806.52    12.95    0.015    0.032
1.03-0.97       31      124       31   25.0      1.0     43242.42    14.00    0.000    0.000
0.97-0.91       36      169       31   18.3      1.2     40443.26    15.69    0.039    0.030
0.91-0.87       33      128       31   24.2      1.1     22478.30    11.96    0.032    0.030
0.87-0.84       32      163       31   19.0      1.0     23810.30    12.93    0.060    0.128
0.84-0.79       39      213       38   17.8      1.0     23229.79    16.04    0.023    0.027
--------------------------------------------------------------------------------------------
 inf-0.79      329     1533      317   20.7      1.0     46861.26    15.40    0.031    0.032
 inf-0.84      290     1315      279   21.2      1.0     50039.29    15.32    0.032    0.033
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:38:05 2024)
ID: 15908; threads 115; handles 6811; mem 846828.00 (6950320.00)kB; time: 12w 4d 20h 41m 13s

MEMORY INFO: Memory PF:20550.0, Ph:12225.0, V:6787.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:827.0,peak PF: 1472.8, WS: 600.5, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20552.0, Ph:12225.0, V:6789.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:828.8,peak PF: 1472.8, WS: 602.3, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:38:05 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000016    0.000011    0.000018 )
      -0.051560   -0.116815    0.048314   (  0.000016    0.000011    0.000017 )
       0.110636   -0.104034    0.040459   (  0.000020    0.000013    0.000021 )
     13.06178 (    0.00184 )     8.54340 (    0.00118 )    14.10224 (    0.00187 )
     89.93928 (    0.01099 )   119.45447 (    0.01428 )    89.58629 (    0.01131 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:38:06 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000016    0.000011    0.000018 )
      -0.051560   -0.116815    0.048314   (  0.000016    0.000011    0.000017 )
       0.110636   -0.104034    0.040459   (  0.000020    0.000013    0.000021 )
   M - matrix:
       0.018184   -0.000005    0.008266   (  0.000005    0.000004    0.000003 )
      -0.000005    0.032778    0.000014   (  0.000004    0.000004    0.000004 )
       0.008266    0.000014    0.015776   (  0.000003    0.000004    0.000005 )
    unit cell:
      13.0618(18)   8.5434(12) 14.1022(19)       
      89.939(11)  119.454(14)  89.586(11)  
      V = 1370.2(3) 
    unit cell:
      13.081(3)   8.5093(4) 14.056(5)       
      90.0      119.17(4)   90.0      
      V = 1366.1(6) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=91, end=140,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_91.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_91.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_91.rpb
PROFFITPEAK info: 248 peaks in the peak location table
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
   UB - matrix:
       0.058892    0.089078    0.108656   (  0.000070    0.000048    0.000077 )
      -0.051804   -0.117040    0.048202   (  0.000092    0.000063    0.000102 )
       0.109319   -0.104479    0.039411   (  0.000076    0.000052    0.000084 )
   M - matrix:
       0.018103   -0.000112    0.008210   (  0.000021    0.000016    0.000015 )
      -0.000112    0.032549   -0.000080   (  0.000016    0.000020    0.000018 )
       0.008210   -0.000080    0.015683   (  0.000015    0.000018    0.000020 )
    unit cell:
      13.112(9)   8.539(6) 14.087(9)       
      89.91(5)  119.16(7)  89.81(5)  
      V = 1377(2) 
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
   UB - matrix:
       0.058892    0.089078    0.108656   (  0.000070    0.000048    0.000077 )
      -0.051804   -0.117040    0.048202   (  0.000092    0.000063    0.000102 )
       0.109319   -0.104479    0.039411   (  0.000076    0.000052    0.000084 )
   M - matrix:
       0.018103   -0.000112    0.008210   (  0.000021    0.000016    0.000015 )
      -0.000112    0.032549   -0.000080   (  0.000016    0.000020    0.000018 )
       0.008210   -0.000080    0.015683   (  0.000015    0.000018    0.000020 )
    unit cell:
      13.112(9)   8.539(6) 14.087(9)       
      89.91(5)  119.16(7)  89.81(5)  
      V = 1377(2) 
OTKP changes: 88 1 1 1 
   No constraint
   UB - matrix:
       0.058556    0.089874    0.108813   (  0.000048    0.000033    0.000054 )
      -0.051983   -0.117727    0.047962   (  0.000086    0.000059    0.000095 )
       0.109928   -0.103688    0.039993   (  0.000057    0.000039    0.000063 )
   M - matrix:
       0.018215   -0.000016    0.008275   (  0.000016    0.000014    0.000011 )
      -0.000016    0.032688   -0.000014   (  0.000014    0.000017    0.000015 )
       0.008275   -0.000014    0.015740   (  0.000011    0.000015    0.000016 )
   Constraint
   UB - matrix:
       0.058556    0.089874    0.108813   (  0.000048    0.000033    0.000054 )
      -0.051983   -0.117727    0.047962   (  0.000086    0.000059    0.000095 )
       0.109928   -0.103688    0.039993   (  0.000057    0.000039    0.000063 )
   M - matrix:
       0.018233    0.000000    0.008303   (  0.000016    0.000000    0.000017 )
       0.000000    0.032681    0.000000   (  0.000000    0.000010    0.000000 )
       0.008303    0.000000    0.015784   (  0.000017    0.000000    0.000026 )
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
      13.083(7)   8.521(5) 14.074(8)       
      89.98(4)  119.25(6)  89.98(4)  
      V = 1369(1) 
    unit cell:
      13.089(10)   8.5255(13) 14.068(17)       
      90.0       119.30(13)   90.0       
      V = 1369(2) 
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
   UB - matrix:
       0.058556    0.089874    0.108813   (  0.000048    0.000033    0.000054 )
      -0.051983   -0.117727    0.047962   (  0.000086    0.000059    0.000095 )
       0.109928   -0.103688    0.039993   (  0.000057    0.000039    0.000063 )
   M - matrix:
       0.018215   -0.000016    0.008275   (  0.000016    0.000014    0.000011 )
      -0.000016    0.032688   -0.000014   (  0.000014    0.000017    0.000015 )
       0.008275   -0.000014    0.015740   (  0.000011    0.000015    0.000016 )
    unit cell:
      13.083(7)   8.521(5) 14.074(8)       
      89.98(4)  119.25(6)  89.98(4)  
      V = 1369(1) 
OTKP changes: 88 1 1 1 
OTKP changes: 88 1 1 1 
OTKP changes: 88 1 1 1 
OTKP changes: 88 1 1 1 
OTKP changes: 88 1 1 1 
OTKP changes: 88 1 1 1 
133 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.757)
HKL list info: 1080 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058556    0.089874    0.108813   (  0.000048    0.000033    0.000054 )
      -0.051983   -0.117727    0.047962   (  0.000086    0.000059    0.000095 )
       0.109928   -0.103688    0.039993   (  0.000057    0.000039    0.000063 )
   M - matrix:
       0.018215   -0.000016    0.008275   (  0.000016    0.000014    0.000011 )
      -0.000016    0.032688   -0.000014   (  0.000014    0.000017    0.000015 )
       0.008275   -0.000014    0.015740   (  0.000011    0.000015    0.000016 )
   Constraint
   UB - matrix:
       0.058556    0.089874    0.108813   (  0.000048    0.000033    0.000054 )
      -0.051983   -0.117727    0.047962   (  0.000086    0.000059    0.000095 )
       0.109928   -0.103688    0.039993   (  0.000057    0.000039    0.000063 )
   M - matrix:
       0.018233    0.000000    0.008303   (  0.000016    0.000000    0.000017 )
       0.000000    0.032681    0.000000   (  0.000000    0.000010    0.000000 )
       0.008303    0.000000    0.015784   (  0.000017    0.000000    0.000026 )
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
      13.083(7)   8.521(5) 14.074(8)       
      89.98(4)  119.25(6)  89.98(4)  
      V = 1369(1) 
    unit cell:
      13.089(10)   8.5255(13) 14.068(17)       
      90.0       119.30(13)   90.0       
      V = 1369(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=91, end=140,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_91.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_91.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_91.rpb
31 of 263 peaks identified as outliers and rejected
232 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
232 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
232 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.50- 1.33  |        23    |    1.114 ( 0.187)   |    0.775 ( 0.208)   |    0.585 ( 0.190)   |
  1.33- 1.25  |        23    |    1.093 ( 0.231)   |    0.676 ( 0.101)   |    0.553 ( 0.179)   |
  1.25- 1.18  |        23    |    1.160 ( 0.204)   |    0.784 ( 0.119)   |    0.565 ( 0.218)   |
  1.18- 1.10  |        23    |    1.118 ( 0.164)   |    0.840 ( 0.165)   |    0.633 ( 0.199)   |
  1.10- 1.06  |        23    |    1.102 ( 0.186)   |    0.882 ( 0.113)   |    0.639 ( 0.163)   |
  1.06- 1.01  |        23    |    1.174 ( 0.186)   |    0.988 ( 0.169)   |    0.606 ( 0.148)   |
  1.01- 0.93  |        23    |    1.100 ( 0.228)   |    1.100 ( 0.173)   |    0.671 ( 0.124)   |
  0.93- 0.89  |        23    |    1.103 ( 0.180)   |    1.142 ( 0.207)   |    0.854 ( 0.232)   |
  0.89- 0.84  |        23    |    1.174 ( 0.112)   |    1.230 ( 0.178)   |    0.891 ( 0.235)   |
  0.84- 0.80  |        25    |    1.199 ( 0.137)   |    1.024 ( 0.173)   |    0.891 ( 0.219)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.50- 0.80  |       232    |    1.134 ( 0.188)   |    0.945 ( 0.237)   |    0.691 ( 0.234)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%)
   UB - matrix:
       0.058652    0.089937    0.108839   (  0.000021    0.000015    0.000023 )
      -0.051974   -0.117604    0.047991   (  0.000018    0.000013    0.000020 )
       0.109696   -0.103834    0.039900   (  0.000015    0.000010    0.000016 )
   M - matrix:
       0.018175   -0.000003    0.008266   (  0.000004    0.000004    0.000003 )
      -0.000003    0.032701    0.000002   (  0.000004    0.000005    0.000004 )
       0.008266    0.000002    0.015741   (  0.000003    0.000004    0.000006 )
    unit cell:
      13.0982(17)   8.5192(12) 14.074(2)        
      90.009(12)  119.256(15)  89.990(11) 
      V = 1370.2(3) 
OTKP changes: 232 1 1 1 
   No constraint
   UB - matrix:
       0.058718    0.089822    0.108958   (  0.000016    0.000011    0.000018 )
      -0.051928   -0.117877    0.048024   (  0.000016    0.000012    0.000018 )
       0.109913   -0.103827    0.039867   (  0.000018    0.000013    0.000020 )
   M - matrix:
       0.018225   -0.000017    0.008286   (  0.000005    0.000003    0.000003 )
      -0.000017    0.032743   -0.000013   (  0.000003    0.000004    0.000004 )
       0.008286   -0.000013    0.015768   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058718    0.089822    0.108958   (  0.000016    0.000011    0.000018 )
      -0.051928   -0.117877    0.048024   (  0.000016    0.000012    0.000018 )
       0.109913   -0.103827    0.039867   (  0.000018    0.000013    0.000020 )
   M - matrix:
       0.018247    0.000000    0.008313   (  0.000004    0.000000    0.000005 )
       0.000000    0.032743    0.000000   (  0.000000    0.000003    0.000000 )
       0.008313    0.000000    0.015802   (  0.000005    0.000000    0.000007 )
UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%)
    unit cell:
      13.0806(18)   8.5137(11) 14.0631(19)       
      89.983(11)  119.261(14)  89.974(11)  
      V = 1366.3(3) 
    unit cell:
      13.084(3)   8.5172(4) 14.060(5)       
      90.0      119.31(3)   90.0      
      V = 1366.3(5) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.734)
HKL list info: 1081 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058718    0.089822    0.108958   (  0.000016    0.000011    0.000018 )
      -0.051928   -0.117877    0.048024   (  0.000016    0.000012    0.000018 )
       0.109913   -0.103827    0.039867   (  0.000018    0.000013    0.000020 )
   M - matrix:
       0.018225   -0.000017    0.008286   (  0.000005    0.000003    0.000003 )
      -0.000017    0.032743   -0.000013   (  0.000003    0.000004    0.000004 )
       0.008286   -0.000013    0.015768   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058718    0.089822    0.108958   (  0.000016    0.000011    0.000018 )
      -0.051928   -0.117877    0.048024   (  0.000016    0.000012    0.000018 )
       0.109913   -0.103827    0.039867   (  0.000018    0.000013    0.000020 )
   M - matrix:
       0.018247    0.000000    0.008313   (  0.000004    0.000000    0.000005 )
       0.000000    0.032743    0.000000   (  0.000000    0.000003    0.000000 )
       0.008313    0.000000    0.015802   (  0.000005    0.000000    0.000007 )
UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%)
    unit cell:
      13.0806(18)   8.5137(11) 14.0631(19)       
      89.983(11)  119.261(14)  89.974(11)  
      V = 1366.3(3) 
    unit cell:
      13.084(3)   8.5172(4) 14.060(5)       
      90.0      119.31(3)   90.0      
      V = 1366.3(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=91, end=140,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_91.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_91.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_91.rpb
37 of 259 peaks identified as outliers and rejected
222 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
222 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1.tabbin file
222 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 9.2  |        22    |    1.139 ( 0.165)   |    1.051 ( 0.279)   |    0.835 ( 0.275)   |
  9.4-13.4  |        22    |    1.153 ( 0.187)   |    1.014 ( 0.210)   |    0.760 ( 0.244)   |
 13.7-16.0  |        22    |    1.111 ( 0.170)   |    0.935 ( 0.228)   |    0.759 ( 0.224)   |
 16.0-18.7  |        22    |    1.101 ( 0.163)   |    1.014 ( 0.242)   |    0.755 ( 0.211)   |
 18.7-21.2  |        22    |    1.123 ( 0.226)   |    0.911 ( 0.271)   |    0.742 ( 0.242)   |
 21.3-23.6  |        22    |    1.188 ( 0.304)   |    0.971 ( 0.221)   |    0.673 ( 0.204)   |
 23.7-26.9  |        22    |    1.198 ( 0.167)   |    0.916 ( 0.165)   |    0.643 ( 0.178)   |
 27.0-29.8  |        22    |    1.223 ( 0.259)   |    0.972 ( 0.180)   |    0.617 ( 0.301)   |
 29.8-33.9  |        22    |    1.070 ( 0.224)   |    0.832 ( 0.203)   |    0.663 ( 0.166)   |
 34.1-44.0  |        24    |    1.215 ( 0.199)   |    0.841 ( 0.163)   |    0.567 ( 0.164)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0016 b=0.97
 e2 dimension: a=-0.0064 b=1.14
 e3 dimension: a=-0.0110 b=1.24

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       100
Maximum peak integral for reflections I/sig<=    100 - raw:      8054 lp-corr:     11771
Maximum peak integral for reflections I/sig<=  10000 - raw:     12352 lp-corr:     18624
PROFFITPEAK - Finished at Mon Feb 19 09:38:08 2024
PROFFITMAIN - Started at Mon Feb 19 09:38:08 2024
OTKP changes: 222 1 1 1 
   No constraint
   UB - matrix:
       0.058834    0.089831    0.109076   (  0.000016    0.000011    0.000018 )
      -0.051885   -0.117875    0.048074   (  0.000015    0.000011    0.000017 )
       0.109687   -0.103984    0.039602   (  0.000019    0.000013    0.000021 )
   M - matrix:
       0.018185   -0.000005    0.008267   (  0.000005    0.000003    0.000003 )
      -0.000005    0.032777    0.000014   (  0.000003    0.000004    0.000004 )
       0.008267    0.000014    0.015777   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058834    0.089831    0.109076   (  0.000016    0.000011    0.000018 )
      -0.051885   -0.117875    0.048074   (  0.000015    0.000011    0.000017 )
       0.109687   -0.103984    0.039602   (  0.000019    0.000013    0.000021 )
   M - matrix:
       0.018188    0.000000    0.008252   (  0.000004    0.000000    0.000005 )
       0.000000    0.032771    0.000000   (  0.000000    0.000003    0.000000 )
       0.008252    0.000000    0.015758   (  0.000005    0.000000    0.000008 )
UB fit with 222 obs out of 222 (total:222,skipped:0) (100.00%)
    unit cell:
      13.0891(18)   8.5093(12) 14.0524(18)       
      90.046(11)  119.214(14)  89.968(11)  
      V = 1366.1(3) 
    unit cell:
      13.082(3)   8.5095(4) 14.054(5)       
      90.0      119.17(4)   90.0      
      V = 1366.1(6) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
UB fit with 222 obs out of 222 (total:222,skipped:0) (100.00%)
   UB - matrix:
       0.058834    0.089831    0.109076   (  0.000016    0.000011    0.000018 )
      -0.051885   -0.117875    0.048074   (  0.000015    0.000011    0.000017 )
       0.109687   -0.103984    0.039602   (  0.000019    0.000013    0.000021 )
   M - matrix:
       0.018185   -0.000005    0.008267   (  0.000005    0.000003    0.000003 )
      -0.000005    0.032777    0.000014   (  0.000003    0.000004    0.000004 )
       0.008267    0.000014    0.015777   (  0.000003    0.000004    0.000005 )
    unit cell:
      13.0891(18)   8.5093(12) 14.0524(18)       
      90.046(11)  119.214(14)  89.968(11)  
      V = 1366.1(3) 
OTKP changes: 222 1 1 1 
   No constraint
   UB - matrix:
       0.058844    0.089795    0.109071   (  0.000015    0.000011    0.000017 )
      -0.051891   -0.117874    0.048067   (  0.000015    0.000011    0.000017 )
       0.109703   -0.103991    0.039615   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018190   -0.000008    0.008270   (  0.000005    0.000003    0.000003 )
      -0.000008    0.032772    0.000009   (  0.000003    0.000004    0.000004 )
       0.008270    0.000009    0.015776   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058844    0.089795    0.109071   (  0.000015    0.000011    0.000017 )
      -0.051891   -0.117874    0.048067   (  0.000015    0.000011    0.000017 )
       0.109703   -0.103991    0.039615   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018199    0.000000    0.008265   (  0.000004    0.000000    0.000005 )
       0.000000    0.032766    0.000000   (  0.000000    0.000003    0.000000 )
       0.008265    0.000000    0.015769   (  0.000005    0.000000    0.000008 )
UB fit with 222 obs out of 222 (total:222,skipped:0) (100.00%)
    unit cell:
      13.0880(18)   8.5100(12) 14.0537(18)       
      90.035(11)  119.221(14)  89.967(11)  
      V = 1366.1(3) 
    unit cell:
      13.083(3)   8.5111(4) 14.055(5)       
      90.0      119.20(4)   90.0      
      V = 1366.1(6) 
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
HKL list info: 1059 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058844    0.089795    0.109071   (  0.000015    0.000011    0.000017 )
      -0.051891   -0.117874    0.048067   (  0.000015    0.000011    0.000017 )
       0.109703   -0.103991    0.039615   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018190   -0.000008    0.008270   (  0.000005    0.000003    0.000003 )
      -0.000008    0.032772    0.000009   (  0.000003    0.000004    0.000004 )
       0.008270    0.000009    0.015776   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058844    0.089795    0.109071   (  0.000015    0.000011    0.000017 )
      -0.051891   -0.117874    0.048067   (  0.000015    0.000011    0.000017 )
       0.109703   -0.103991    0.039615   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018199    0.000000    0.008265   (  0.000004    0.000000    0.000005 )
       0.000000    0.032766    0.000000   (  0.000000    0.000003    0.000000 )
       0.008265    0.000000    0.015769   (  0.000005    0.000000    0.000008 )
UB fit with 222 obs out of 222 (total:222,skipped:0) (100.00%)
    unit cell:
      13.0880(18)   8.5100(12) 14.0537(18)       
      90.035(11)  119.221(14)  89.967(11)  
      V = 1366.1(3) 
    unit cell:
      13.083(3)   8.5111(4) 14.055(5)       
      90.0      119.20(4)   90.0      
      V = 1366.1(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 222 obs out of 222 (total:222,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.058844    0.089795    0.109071   (  0.000015    0.000011    0.000017 )
      -0.051891   -0.117874    0.048067   (  0.000015    0.000011    0.000017 )
       0.109703   -0.103991    0.039615   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018190   -0.000008    0.008270   (  0.000005    0.000003    0.000003 )
      -0.000008    0.032772    0.000009   (  0.000003    0.000004    0.000004 )
       0.008270    0.000009    0.015776   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058844    0.089795    0.109071   (  0.000015    0.000011    0.000017 )
      -0.051891   -0.117874    0.048067   (  0.000015    0.000011    0.000017 )
       0.109703   -0.103991    0.039615   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018199    0.000000    0.008265   (  0.000004    0.000000    0.000005 )
       0.000000    0.032766    0.000000   (  0.000000    0.000003    0.000000 )
       0.008265    0.000000    0.015769   (  0.000005    0.000000    0.000008 )
UB fit with 222 obs out of 222 (total:222,skipped:0) (100.00%)
    unit cell:
      13.0880(18)   8.5100(12) 14.0537(18)       
      90.035(11)  119.221(14)  89.967(11)  
      V = 1366.1(3) 
    unit cell:
      13.083(3)   8.5111(4) 14.055(5)       
      90.0      119.20(4)   90.0      
      V = 1366.1(6) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -95.32 ph=    120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=140, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=91, end=140,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_91.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_1_91.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_1_91.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 25 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058844    0.089795    0.109071   (  0.000015    0.000011    0.000017 )
      -0.051891   -0.117874    0.048067   (  0.000015    0.000011    0.000017 )
       0.109703   -0.103991    0.039615   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018190   -0.000008    0.008270   (  0.000005    0.000003    0.000003 )
      -0.000008    0.032772    0.000009   (  0.000003    0.000004    0.000004 )
       0.008270    0.000009    0.015776   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058844    0.089795    0.109071   (  0.000015    0.000011    0.000017 )
      -0.051891   -0.117874    0.048067   (  0.000015    0.000011    0.000017 )
       0.109703   -0.103991    0.039615   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018199    0.000000    0.008265   (  0.000004    0.000000    0.000005 )
       0.000000    0.032766    0.000000   (  0.000000    0.000003    0.000000 )
       0.008265    0.000000    0.015769   (  0.000005    0.000000    0.000008 )
UB fit with 222 obs out of 222 (total:222,skipped:0) (100.00%)
    unit cell:
      13.0880(18)   8.5100(12) 14.0537(18)       
      90.035(11)  119.221(14)  89.967(11)  
      V = 1366.1(3) 
    unit cell:
      13.083(3)   8.5111(4) 14.055(5)       
      90.0      119.20(4)   90.0      
      V = 1366.1(6) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 25 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
688 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:38:09 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-14.0000 max=12349.0000
PROFFIT INFO: signal sum lp corr: min=-7.5081 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=125.0000 max=429.0000
PROFFIT INFO: num of signal pixels: min=154 max=548
PROFFIT INFO: Inet: min=-300.3244 max=738113.7500
PROFFIT INFO: sig(Inet): min=48.1783 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.20 max=110.12
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      189     344     373     380     392     432     505     595     680     687     687
Percent     27.5    50.1    54.3    55.3    57.1    62.9    73.5    86.6    99.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          688    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          688    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-     77934            68        162083.01          48.58     100.00
     76554-     30454            68         50658.92          30.11     100.00
     30055-     10884            68         19610.44          18.32     100.00
     10806-      2465            68          5797.99           9.71     100.00
      2440-       201            68          1040.22           3.31      51.47
       195-        77            68           123.30           0.69       0.00
        77-        54            68            66.57           0.41       0.00
        54-       -59            68           -18.96          -0.16       0.00
       -59-       -74            68           -66.03          -0.49       0.00
       -74-      -300            75          -105.73          -0.83       0.00
------------------------------------------------------------------------------------
    738114-      -300           687         23674.18          10.85      44.69
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.33            68         60659.45          16.92       41.18
      1.32-      1.21            68         37196.72          14.61       58.82
      1.21-      1.14            68         19055.03           9.02       41.18
      1.14-      1.06            68         27497.63          11.66       52.94
      1.06-      1.02            68         18103.34           7.63       39.71
      1.02-      0.94            68         19936.62           9.35       36.76
      0.94-      0.91            68         23184.00          11.44       47.06
      0.91-      0.87            68         12253.74           8.43       42.65
      0.87-      0.83            68          9778.74           8.79       45.59
      0.83-      0.79            75         10438.98          10.64       41.33
------------------------------------------------------------------------------------
      1.50-      0.79           687         23674.18          10.85       44.69
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:38:09 2024
Sorting 687 observations
9 unique observations with >     7.00 F2/sig(F2)
687 observations in 1 runs
Run #  start #  end #  total #
    1       1     138     138
Total number of frames 138
Maximum number of 9 frame scales suggested for reliable scaling
Glued frame scales: 16 frame = 1 scale
687 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
264 observations >     7.00 F2/sig(F2)
264 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 264 removed 246 = 18, unique = 9)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-300.3244 max=738113.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=48.1783 max=6702.8008

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/139
687 reflections read from tmp file
637 reflections are rejected (0 as outliers, 637 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     25

Initial Chi^2=   0.58259
Cycle 1, Chi^2=   0.97840
Current error model SIG(F2)^2 =   0.76*(I_RAW + I_BACK)+(0.03802*<F2>)^2
Cycle 2, Chi^2=   1.00024
Current error model SIG(F2)^2 =   0.69*(I_RAW + I_BACK)+(0.04296*<F2>)^2
Cycle 3, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.70*(I_RAW + I_BACK)+(0.04235*<F2>)^2
Cycle 4, Chi^2=   1.00000
Current error model SIG(F2)^2 =   0.70*(I_RAW + I_BACK)+(0.04242*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   0.70*(I_RAW + I_BACK)+(0.04242*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-     77934            68        162083.01          21.53     100.00
     76554-     30454            68         50658.92          19.36     100.00
     30055-     10884            68         19610.44          15.63     100.00
     10806-      2465            68          5797.99          10.13     100.00
      2440-       201            68          1040.22           3.78      55.88
       195-        77            68           123.30           0.80       0.00
        77-        54            68            66.57           0.44       0.00
        54-       -59            68           -18.96          -0.14       0.00
       -59-       -74            68           -66.03          -0.44       0.00
       -74-      -300            75          -105.73          -0.67       0.00
------------------------------------------------------------------------------------
    738114-      -300           687         23674.18           6.96      45.12
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.33            68         60659.45           7.46       41.18
      1.32-      1.21            68         37196.72           9.02       58.82
      1.21-      1.14            68         19055.03           6.25       41.18
      1.14-      1.06            68         27497.63           8.23       52.94
      1.06-      1.02            68         18103.34           5.40       41.18
      1.02-      0.94            68         19936.62           6.46       36.76
      0.94-      0.91            68         23184.00           7.26       47.06
      0.91-      0.87            68         12253.74           6.16       44.12
      0.87-      0.83            68          9778.74           6.49       47.06
      0.83-      0.79            75         10438.98           6.90       41.33
------------------------------------------------------------------------------------
      1.50-      0.79           687         23674.18           6.96       45.12
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.33            68         60659.45           7.46       41.18
      1.50-      1.21           136         48928.09           8.24       50.00
      1.50-      1.14           204         38970.40           7.58       47.06
      1.50-      1.06           272         36102.21           7.74       48.53
      1.50-      1.02           340         32502.43           7.27       47.06
      1.50-      0.94           408         30408.13           7.14       45.34
      1.50-      0.91           476         29376.11           7.16       45.59
      1.50-      0.87           544         27235.82           7.03       45.40
      1.50-      0.83           612         25296.14           6.97       45.59
      1.50-      0.79           687         23674.18           6.96       45.12
------------------------------------------------------------------------------------
      1.50-      0.79           687         23674.18           6.96       45.12
 
Scale applied to data: s=1.000000 (maximum obs:738113.750,used system gain:1.0)!

Without outlier rejection...
Rint      0.032; Rsigma      0.054:  data 687  -> merged 662
With outlier rejection (X-ray)...
Rint      0.032; Rsigma      0.054:  data 687  -> merged 662
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.083, 8.511, 14.055), (alpha, beta, gamma) = (90.000, 119.201, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791849, 1.496404


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86        0      262     0.00     0.00        0
   1.86 -    1.45        8      262     1.00     3.05        8
   1.45 -    1.27       94      262     1.00    35.88       94
   1.27 -    1.15       93      262     1.01    35.50       94
   1.15 -    1.06       82      262     1.00    31.30       82
   1.06 -    1.00       83      262     1.07    31.68       89
   1.00 -    0.95       35      262     1.00    13.36       35
   0.95 -    0.90       67      262     1.15    25.57       77
   0.90 -    0.87       65      262     1.05    24.81       68
   0.87 -    0.84       53      270     1.08    19.63       57
 ---------------------------------------------------------------
  14.05 -    0.84      580     2628     1.04    22.07      604
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:38:09 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.088015   8.510016  14.053666  90.0349 119.2207  89.9675 

     687 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    6.96



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    346    344    346    341    518    455    460    687


N (int>3sigma) =      0    160    160      0    151    160    200    210    310


Mean intensity =    0.0   25.2   25.4    0.0   20.8   16.9   24.6   24.6   23.7


Mean int/sigma =    0.0    7.5    7.5    0.0    6.7    5.0    7.0    7.2    7.0

Lattice type: C chosen          Volume:      1366.10

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.804    7.808   12.985   99.10  101.46  113.93 

Niggli form:     a.a =    60.898      b.b =    60.961      c.c =   168.601
                 b.c =   -16.028      a.c =   -20.141      a.b =   -24.719 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.066    MONOCLINIC C-lattice R(int) = 0.031 [    12] Vol =   1366.1
Cell:   13.088   8.510  13.756   90.00  116.92   89.97    Volume:      1366.10
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    683.0
Cell:    7.804   7.808  12.985   99.10  101.46  113.93    Volume:       683.05
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    341    345    346    346    516    461    461    687


N (int>3sigma) =      0    151    151      0    160    151    208    208    310


Mean intensity =    0.0   20.8   20.5    0.0   25.2   13.7   22.9   22.5   23.7


Mean int/sigma =    0.0    6.7    6.6    0.0    7.5    4.4    7.0    6.9    7.0


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.011 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     0
 N I>3s    8     0
 <I>    46.2   0.0
 <I/s>  18.6   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.088 8.510 13.756  90.00 116.92 89.97
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        22.881 8.510 13.088  89.97 147.58 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.756 8.510 22.881  90.02 149.33 90.00
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.031       12        13.088 8.510 13.756  90.00 116.92 89.97
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.031       12        22.881 8.510 13.088  89.97 147.58 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.031       12        13.756 8.510 22.881  90.02 149.33 90.00
           C2 (be=117)     5     A     Y     Y     Y     Y     1965     249    0.031       12        13.088 8.510 13.756  90.00 116.92 89.97
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.031       12        22.881 8.510 13.088  89.97 147.58 90.02
           I2 (be=149)     5     A     Y     Y     Y     Y     1965     249    0.031       12        13.756 8.510 22.881  90.02 149.33 90.00
           Cm (be=117)     8     A     N     ?     Y     Y      132     137    0.000        0        13.088 8.510 13.756  90.00 116.92 89.97
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        22.881 8.510 13.088  89.97 147.58 90.02
           Im (be=149)     8     A     N     ?     Y     Y      132     137    0.000        0        13.756 8.510 22.881  90.02 149.33 90.00
         C2/m (be=117)    12     C     N     N     N     N     1190    2274    0.031       12        13.088 8.510 13.756  90.00 116.92 89.97
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.031       12        22.881 8.510 13.088  89.97 147.58 90.02
         I2/m (be=149)    12     C     N     N     N     N     1190    2274    0.031       12        13.756 8.510 22.881  90.02 149.33 90.00
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.088015   8.510016  13.755622  89.9953 116.9180  89.9675
ZERR    4.00   0.001834   0.001157   0.001012   0.0217   0.0074   0.0112
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    738114-    76554       69       69       66    1.0    160843.47    21.51    0.025    0.025
     75021-    29822       69       69       66    1.0     49683.03    19.32    0.036    0.036
     29348-    10806       67       67       66    1.0     19170.73    15.52    0.053    0.053
     10381-     2465       67       67       66    1.0      5723.25    10.06    0.015    0.015
      2440-      201       69       69       66    1.0      1024.30     3.72    0.156    0.158
       195-       77       66       66       66    1.0       122.27     0.79    0.000    0.000
        77-       49       68       68       66    1.0        65.45     0.44    0.710    1.087
        48-      -58       77       77       66    1.2       -20.96    -0.15    0.954    3.271
       -59-      -74       67       67       66    1.0       -66.37    -0.44    0.091    0.091
       -75-     -300       68       68       68    1.0      -105.86    -0.66    0.000    0.000
-------------------------------------------------------------------------------------------
    738114-     -300      687      687      662    1.0     23674.18     6.96    0.032    0.032
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.33       66       66       66             1.0     61565.05     7.40    0.000    0.000     0.047
1.33-1.22       66       66       66             1.0     36471.47     8.98    0.000    0.000     0.052
1.21-1.14       67       67       66             1.0     21973.64     6.73    0.053    0.053     0.056
1.14-1.07       66       66       66             1.0     27889.60     8.22    0.000    0.000     0.055
1.07-1.02       72       72       66             1.1     17097.75     5.16    0.013    0.013     0.059
1.02-0.95       66       66       66             1.0     21087.49     7.04    0.000    0.000     0.057
0.95-0.90       76       76       66             1.2     20777.29     6.61    0.037    0.038     0.054
0.90-0.87       69       69       66             1.0     12464.14     6.36    0.038    0.038     0.060
0.87-0.83       71       71       66             1.1     10516.73     6.68    0.051    0.052     0.059
0.83-0.79       68       68       68             1.0      9885.36     6.74    0.000    0.000     0.059
------------------------------------------------------------------------------------------------------
 inf-0.79      687      687      662             1.0     23674.18     6.96    0.032    0.032     0.054
 inf-0.84      604      604      580             1.0     25331.33     6.91    0.031    0.031     0.053
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.33       66      691       66    9.6      1.0     61565.05     7.40    0.000    0.000
1.33-1.22       66      191       66   34.6      1.0     36471.47     8.98    0.000    0.000
1.21-1.14       67      168       66   39.3      1.0     21973.64     6.93    0.053    0.044
1.14-1.07       66      212       66   31.1      1.0     27889.60     8.22    0.000    0.000
1.07-1.02       72      204       66   32.4      1.1     17097.75     5.59    0.013    0.039
1.02-0.95       66      366       66   18.0      1.0     21087.49     7.04    0.000    0.000
0.95-0.90       76      254       66   26.0      1.2     20777.29     7.25    0.037    0.038
0.90-0.87       69      264       66   25.0      1.0     12464.14     6.60    0.038    0.037
0.87-0.83       71      311       66   21.2      1.1     10516.73     7.02    0.051    0.042
0.83-0.79       68      405       68   16.8      1.0      9885.36     6.74    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.79      687     3090      662   21.4      1.0     23674.18     7.16    0.032    0.039
 inf-0.84      604     2628      580   22.1      1.0     25331.33     7.11    0.031    0.039
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:             -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
RRPPROF to HKL transformation matrix:   -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
   No constraint
   UB - matrix:
       0.050227   -0.089795    0.109071   (  0.000011    0.000011    0.000017 )
       0.099958    0.117874    0.048067   (  0.000011    0.000011    0.000017 )
      -0.070088    0.103991    0.039615   (  0.000014    0.000014    0.000022 )
   M - matrix:
       0.017427   -0.000016    0.007506   (  0.000003    0.000003    0.000003 )
      -0.000016    0.032772   -0.000009   (  0.000003    0.000004    0.000004 )
       0.007506   -0.000009    0.015776   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.050227   -0.089795    0.109071   (  0.000011    0.000011    0.000017 )
       0.099958    0.117874    0.048067   (  0.000011    0.000011    0.000017 )
      -0.070088    0.103991    0.039615   (  0.000014    0.000014    0.000022 )
   M - matrix:
       0.017439    0.000000    0.007504   (  0.000005    0.000000    0.000005 )
       0.000000    0.032766    0.000000   (  0.000000    0.000003    0.000000 )
       0.007504    0.000000    0.015769   (  0.000005    0.000000    0.000008 )
    unit cell:
      13.0880(16)   8.5100(10) 13.7556(19)       
      89.995(10)  116.918(13)  89.967(10)  
      V = 1366.1(3) 
    unit cell:
      13.083(3)   8.5111(4) 13.758(5)       
      90.0      116.91(4)   90.0      
      V = 1366.1(6) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
PROFFIT INFO: signal sum: min=-14.0000 max=12349.0000
PROFFIT INFO: signal sum lp corr: min=-7.5081 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=125.0000 max=429.0000
PROFFIT INFO: num of signal pixels: min=154 max=548
PROFFIT INFO: Inet: min=-156.8567 max=738113.7500
PROFFIT INFO: sig(Inet): min=75.5694 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.08 max=110.12
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      194     359     400     414     438     518     664     844    1014    1028    1028
Percent     18.9    34.9    38.9    40.3    42.6    50.4    64.6    82.1    98.6   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          688    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          688    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-    129484            34        224063.03          57.02     100.00
    127904-     77934            34        100103.00          40.14     100.00
     76554-     48938            34         62498.72          32.77     100.00
     47761-     30454            34         38819.13          27.45     100.00
     30055-     19069            34         25023.31          20.62     100.00
     18893-     10884            34         14197.56          16.03     100.00
     10806-      5300            34          7654.48          11.44     100.00
      5260-      2465            34          3941.50           7.98     100.00
      2440-       778            34          1696.29           4.95      97.06
       777-      -157            35           285.17           1.20       5.71
------------------------------------------------------------------------------------
    738114-      -157           341         47688.80          21.90      90.03
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.30            34        133885.03          37.49       94.12
      1.30-      1.22            34         54207.63          22.21       94.12
      1.22-      1.14            34         45555.62          21.08       91.18
      1.14-      1.07            34         52439.97          21.67       97.06
      1.07-      1.02            34         37991.82          16.62       88.24
      1.02-      0.94            34         43133.89          20.47       79.41
      0.94-      0.91            34         43975.46          21.80       91.18
      0.91-      0.87            34         24622.26          17.10       88.24
      0.87-      0.83            34         21637.51          19.71       94.12
      0.83-      0.79            35         20245.92          20.86       82.86
------------------------------------------------------------------------------------
      1.50-      0.79           341         47688.80          21.90       90.03
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:38:10 2024
Sorting 341 observations
9 unique observations with >     7.00 F2/sig(F2)
341 observations in 1 runs
Run #  start #  end #  total #
    1       1     138     138
Total number of frames 138
Maximum number of 9 frame scales suggested for reliable scaling
Glued frame scales: 16 frame = 1 scale
341 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
264 observations >     7.00 F2/sig(F2)
264 observations in 1 runs
Run #  start #  end #  total #
    1       0       8       9
Total number of frames 9
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 264 removed 246 = 18, unique = 9)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-156.8567 max=738113.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=75.5694 max=6702.8008

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/139
341 reflections read from tmp file
317 reflections are rejected (0 as outliers, 317 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     12

Initial Chi^2=   0.80284
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.05663
Current error model SIG(F2)^2 =   2.25*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00000
Current error model SIG(F2)^2 =   2.37*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   2.37*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-    129484            34        224063.03          36.26     100.00
    127904-     77934            34        100103.00          25.66     100.00
     76554-     48938            34         62498.72          20.93     100.00
     47761-     30454            34         38819.13          17.44     100.00
     30055-     19069            34         25023.31          13.17     100.00
     18893-     10884            34         14197.56          10.26     100.00
     10806-      5300            34          7654.48           7.31     100.00
      5260-      2465            34          3941.50           5.10     100.00
      2440-       778            34          1696.29           3.14      52.94
       777-      -157            35           285.17           0.78       0.00
------------------------------------------------------------------------------------
    738114-      -157           341         47688.80          13.97      85.04
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.30            34        133885.03          23.74       88.24
      1.30-      1.22            34         54207.63          14.16       94.12
      1.22-      1.14            34         45555.62          13.37       82.35
      1.14-      1.07            34         52439.97          13.89       91.18
      1.07-      1.02            34         37991.82          10.63       82.35
      1.02-      0.94            34         43133.89          13.10       79.41
      0.94-      0.91            34         43975.46          13.91       82.35
      0.91-      0.87            34         24622.26          10.99       82.35
      0.87-      0.83            34         21637.51          12.57       88.24
      0.83-      0.79            35         20245.92          13.34       80.00
------------------------------------------------------------------------------------
      1.50-      0.79           341         47688.80          13.97       85.04
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.50-      1.30            34        133885.03          23.74       88.24
      1.50-      1.22            68         94046.33          18.95       91.18
      1.50-      1.14           102         77882.76          17.09       88.24
      1.50-      1.07           136         71522.06          16.29       88.97
      1.50-      1.02           170         64816.01          15.16       87.65
      1.50-      0.94           204         61202.33          14.81       86.27
      1.50-      0.91           238         58741.35          14.68       85.71
      1.50-      0.87           272         54476.46          14.22       85.29
      1.50-      0.83           306         50827.69          14.04       85.62
      1.50-      0.79           341         47688.80          13.97       85.04
------------------------------------------------------------------------------------
      1.50-      0.79           341         47688.80          13.97       85.04
 
Scale applied to data: s=1.000000 (maximum obs:738113.750,used system gain:1.0)!

Without outlier rejection...
Rint      0.031; Rsigma      0.044:  data 341  -> merged 329
With outlier rejection (X-ray)...
Rint      0.031; Rsigma      0.044:  data 341  -> merged 329
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.083, 8.511, 13.758), (alpha, beta, gamma) = (90.000, 116.906, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791849, 1.496329


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86        1      131     2.00     0.76        2
   1.86 -    1.46        4      131     1.00     3.05        4
   1.45 -    1.27       47      131     1.00    35.88       47
   1.27 -    1.15       47      131     1.02    35.88       48
   1.15 -    1.06       47      131     1.00    35.88       47
   1.06 -    1.00       37      131     1.05    28.24       39
   1.00 -    0.95       16      131     1.00    12.21       16
   0.95 -    0.91       33      131     1.15    25.19       38
   0.91 -    0.87       32      131     1.06    24.43       34
   0.87 -    0.84       25      139     1.04    17.99       26
 ---------------------------------------------------------------
  14.05 -    0.84      289     1318     1.04    21.93      301
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:38:09 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.088015   8.510016  14.053666  90.0349 119.2207  89.9675 

     687 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    6.96



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    346    344    346    341    518    455    460    687


N (int>3sigma) =      0    160    160      0    151    160    200    210    310


Mean intensity =    0.0   25.2   25.4    0.0   20.8   16.9   24.6   24.6   23.7


Mean int/sigma =    0.0    7.5    7.5    0.0    6.7    5.0    7.0    7.2    7.0

Lattice type: C chosen          Volume:      1366.10

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.804    7.808   12.985   99.10  101.46  113.93 

Niggli form:     a.a =    60.898      b.b =    60.961      c.c =   168.601
                 b.c =   -16.028      a.c =   -20.141      a.b =   -24.719 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.066    MONOCLINIC C-lattice R(int) = 0.031 [    12] Vol =   1366.1
Cell:   13.088   8.510  13.756   90.00  116.92   89.97    Volume:      1366.10
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    683.0
Cell:    7.804   7.808  12.985   99.10  101.46  113.93    Volume:       683.05
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    341    345    346    346    516    461    461    687


N (int>3sigma) =      0    151    151      0    160    151    208    208    310


Mean intensity =    0.0   20.8   20.5    0.0   25.2   13.7   22.9   22.5   23.7


Mean int/sigma =    0.0    6.7    6.6    0.0    7.5    4.4    7.0    6.9    7.0


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.011 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     0
 N I>3s    8     0
 <I>    46.2   0.0
 <I/s>  18.6   0.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.088 8.510 13.756  90.00 116.92 89.97
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.000        0        22.881 8.510 13.088  89.97 147.58 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.000        0        13.756 8.510 22.881  90.02 149.33 90.00
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.031       12        13.088 8.510 13.756  90.00 116.92 89.97
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.031       12        22.881 8.510 13.088  89.97 147.58 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.031       12        13.756 8.510 22.881  90.02 149.33 90.00
           C2 (be=117)     5     A     Y     Y     Y     Y     1965     249    0.031       12        13.088 8.510 13.756  90.00 116.92 89.97
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.031       12        22.881 8.510 13.088  89.97 147.58 90.02
           I2 (be=149)     5     A     Y     Y     Y     Y     1965     249    0.031       12        13.756 8.510 22.881  90.02 149.33 90.00
           Cm (be=117)     8     A     N     ?     Y     Y      132     137    0.000        0        13.088 8.510 13.756  90.00 116.92 89.97
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.000        0        22.881 8.510 13.088  89.97 147.58 90.02
           Im (be=149)     8     A     N     ?     Y     Y      132     137    0.000        0        13.756 8.510 22.881  90.02 149.33 90.00
         C2/m (be=117)    12     C     N     N     N     N     1190    2274    0.031       12        13.088 8.510 13.756  90.00 116.92 89.97
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.031       12        22.881 8.510 13.088  89.97 147.58 90.02
         I2/m (be=149)    12     C     N     N     N     N     1190    2274    0.031       12        13.756 8.510 22.881  90.02 149.33 90.00
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.088015   8.510016  13.755622  89.9953 116.9180  89.9675
ZERR    4.00   0.001834   0.001157   0.001012   0.0217   0.0074   0.0112
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    738114-   131204       32       32       32    1.0    229971.79    36.84    0.000    0.000
    129562-    79435       35       35       32    1.1    102407.20    25.90    0.025    0.025
     78296-    52373       33       33       32    1.0     63741.59    20.78    0.035    0.035
     50841-    31610       34       34       32    1.1     39957.46    17.39    0.037    0.037
     30623-    21901       33       33       32    1.0     25839.60    14.08    0.053    0.053
     20182-    11787       32       32       32    1.0     15154.06    10.40    0.000    0.000
     11664-     6536       32       32       32    1.0      8685.51     7.75    0.000    0.000
      6197-     3168       33       33       32    1.0      4579.05     5.75    0.015    0.015
      3160-     1194       33       33       32    1.0      2144.63     3.57    0.093    0.093
      1188-      -77       44       44       41    1.1       432.96     1.08    0.317    0.353
-------------------------------------------------------------------------------------------
    738114-      -77      341      341      329    1.0     47688.80    13.97    0.031    0.031
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.32       32       32       32             1.0    142113.94    25.01    0.000    0.000     0.026
1.31-1.24       32       32       32             1.0     53791.19    14.07    0.000    0.000     0.046
1.24-1.16       33       33       32             1.0     46497.78    13.32    0.053    0.053     0.051
1.16-1.09       32       32       32             1.0     48461.53    13.26    0.000    0.000     0.053
1.08-1.03       34       34       32             1.1     43580.83    11.59    0.011    0.011     0.051
1.03-0.97       32       32       32             1.0     43852.22    13.03    0.000    0.000     0.055
0.97-0.91       37       37       32             1.2     41233.19    13.25    0.036    0.036     0.049
0.91-0.87       34       34       32             1.1     22000.39    10.33    0.037    0.037     0.065
0.87-0.84       33       33       32             1.0     23761.99    11.81    0.093    0.093     0.053
0.84-0.79       42       42       41             1.0     22974.13    14.44    0.046    0.046     0.049
------------------------------------------------------------------------------------------------------
 inf-0.79      341      341      329             1.0     47688.80    13.97    0.031    0.031     0.044
 inf-0.84      299      299      288             1.0     51160.42    13.90    0.029    0.029     0.044
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.32       32      349       32    9.2      1.0    142113.94    25.01    0.000    0.000
1.31-1.24       32       69       32   46.4      1.0     53791.19    14.07    0.000    0.000
1.24-1.16       33       91       32   35.2      1.0     46497.78    13.61    0.053    0.059
1.16-1.09       32      100       32   32.0      1.0     48461.53    13.26    0.000    0.000
1.08-1.03       34       99       32   32.3      1.1     43580.83    12.51    0.011    0.035
1.03-0.97       32      124       32   25.8      1.0     43852.22    13.03    0.000    0.000
0.97-0.91       37      180       32   17.8      1.2     41233.19    14.60    0.036    0.032
0.91-0.87       34      134       32   23.9      1.1     22000.39    10.89    0.037    0.033
0.87-0.84       33      162       32   19.8      1.0     23761.99    11.93    0.093    0.139
0.84-0.79       42      226       41   18.1      1.0     22974.13    14.90    0.046    0.030
--------------------------------------------------------------------------------------------
 inf-0.79      341     1545      329   21.3      1.0     47688.80    14.36    0.031    0.035
 inf-0.84      299     1313      288   21.9      1.0     51160.42    14.28    0.029    0.035
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:38:11 2024)
ID: 15908; threads 115; handles 6809; mem 846824.00 (6949292.00)kB; time: 12w 4d 20h 41m 19s

MEMORY INFO: Memory PF:20554.0, Ph:12224.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6811, Memory: PF:827.0,peak PF: 1472.8, WS: 600.5, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20556.0, Ph:12225.0, V:6788.0;  
MEMORY INFO: Process info - Handles: 6811, Memory: PF:828.8,peak PF: 1472.8, WS: 602.3, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:38:12 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000015    0.000011    0.000017 )
      -0.051560   -0.116815    0.048314   (  0.000015    0.000011    0.000017 )
       0.110636   -0.104034    0.040459   (  0.000019    0.000014    0.000022 )
     13.06178 (    0.00183 )     8.54340 (    0.00116 )    14.10224 (    0.00183 )
     89.93928 (    0.01080 )   119.45447 (    0.01411 )    89.58629 (    0.01122 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:38:12 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000015    0.000011    0.000017 )
      -0.051560   -0.116815    0.048314   (  0.000015    0.000011    0.000017 )
       0.110636   -0.104034    0.040459   (  0.000019    0.000014    0.000022 )
   M - matrix:
       0.018190   -0.000008    0.008270   (  0.000005    0.000003    0.000003 )
      -0.000008    0.032772    0.000009   (  0.000003    0.000004    0.000004 )
       0.008270    0.000009    0.015776   (  0.000003    0.000004    0.000004 )
    unit cell:
      13.0618(18)   8.5434(12) 14.1022(18)       
      89.939(11)  119.454(14)  89.586(11)  
      V = 1370.2(3) 
    unit cell:
      13.083(3)   8.5111(4) 14.055(5)       
      90.0      119.20(4)   90.0      
      V = 1366.1(6) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=130, end=182, width=0.500
  - Required frames: #=50, start=130, end=179,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_130.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_130.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_130.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=130, end=182, width=0.500
  - Required frames: #=50, start=180, end=229,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
PROFFITPEAK info: 124 peaks in the peak location table
UB fit with 51 obs out of 66 (total:66,skipped:0) (77.27%)
   UB - matrix:
       0.058966    0.089686    0.107928   (  0.000119    0.000209    0.000163 )
      -0.050638   -0.116978    0.048861   (  0.000086    0.000151    0.000118 )
       0.109797   -0.103491    0.039746   (  0.000078    0.000137    0.000107 )
   M - matrix:
       0.018097   -0.000151    0.008254   (  0.000024    0.000027    0.000021 )
      -0.000151    0.032438   -0.000149   (  0.000027    0.000059    0.000033 )
       0.008254   -0.000149    0.015616   (  0.000021    0.000033    0.000038 )
    unit cell:
      13.146(11)   8.554(8) 14.152(17)       
      89.76(9)   119.40(10) 89.80(7)   
      V = 1386(2) 
UB fit with 51 obs out of 66 (total:66,skipped:0) (77.27%)
   UB - matrix:
       0.058966    0.089686    0.107928   (  0.000119    0.000209    0.000163 )
      -0.050638   -0.116978    0.048861   (  0.000086    0.000151    0.000118 )
       0.109797   -0.103491    0.039746   (  0.000078    0.000137    0.000107 )
   M - matrix:
       0.018097   -0.000151    0.008254   (  0.000024    0.000027    0.000021 )
      -0.000151    0.032438   -0.000149   (  0.000027    0.000059    0.000033 )
       0.008254   -0.000149    0.015616   (  0.000021    0.000033    0.000038 )
    unit cell:
      13.146(11)   8.554(8) 14.152(17)       
      89.76(9)   119.40(10) 89.80(7)   
      V = 1386(2) 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
   No constraint
   UB - matrix:
       0.058961    0.089925    0.107989   (  0.000109    0.000179    0.000158 )
      -0.050766   -0.117348    0.048761   (  0.000074    0.000122    0.000108 )
       0.109891   -0.103211    0.039721   (  0.000080    0.000132    0.000117 )
   M - matrix:
       0.018130   -0.000083    0.008257   (  0.000023    0.000024    0.000021 )
      -0.000083    0.032510   -0.000111   (  0.000024    0.000051    0.000031 )
       0.008257   -0.000111    0.015617   (  0.000021    0.000031    0.000037 )
   Constraint
   UB - matrix:
       0.058961    0.089925    0.107989   (  0.000109    0.000179    0.000158 )
      -0.050766   -0.117348    0.048761   (  0.000074    0.000122    0.000108 )
       0.109891   -0.103211    0.039721   (  0.000080    0.000132    0.000117 )
   M - matrix:
       0.018140    0.000000    0.008359   (  0.000017    0.000000    0.000028 )
       0.000000    0.032561    0.000000   (  0.000000    0.000032    0.000000 )
       0.008359    0.000000    0.016077   (  0.000028    0.000000    0.000096 )
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
    unit cell:
      13.131(10)   8.544(8) 14.148(15)       
      89.79(8)   119.39(10) 89.94(7)   
      V = 1383(2) 
    unit cell:
      13.189(18)   8.584(4) 14.01(6)       
      90.0       119.3(3)   90.0     
      V = 1383(6) 
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.058961    0.089925    0.107989   (  0.000109    0.000179    0.000158 )
      -0.050766   -0.117348    0.048761   (  0.000074    0.000122    0.000108 )
       0.109891   -0.103211    0.039721   (  0.000080    0.000132    0.000117 )
   M - matrix:
       0.018130   -0.000083    0.008257   (  0.000023    0.000024    0.000021 )
      -0.000083    0.032510   -0.000111   (  0.000024    0.000051    0.000031 )
       0.008257   -0.000111    0.015617   (  0.000021    0.000031    0.000037 )
    unit cell:
      13.131(10)   8.544(8) 14.148(15)       
      89.79(8)   119.39(10) 89.94(7)   
      V = 1383(2) 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
66 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Run 2 Omega scan: (85.500 - 112.000,53 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=44.000)
HKL list info: 581 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=130, end=182, width=0.500
  - Required frames: #=50, start=130, end=179,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_130.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_130.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_130.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=130, end=182, width=0.500
  - Required frames: #=50, start=180, end=229,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
15 of 108 peaks identified as outliers and rejected
93 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
93 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2.tabbin file
93 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.73- 1.50  |         9    |    1.122 ( 0.147)   |    0.860 ( 0.126)   |    0.459 ( 0.238)   |
  1.50- 1.37  |         9    |    1.128 ( 0.126)   |    0.790 ( 0.094)   |    0.610 ( 0.154)   |
  1.35- 1.27  |         9    |    0.903 ( 0.152)   |    0.633 ( 0.144)   |    0.684 ( 0.173)   |
  1.26- 1.21  |         9    |    1.084 ( 0.128)   |    0.813 ( 0.107)   |    0.662 ( 0.094)   |
  1.19- 1.12  |         9    |    1.103 ( 0.077)   |    0.886 ( 0.128)   |    0.569 ( 0.164)   |
  1.11- 1.07  |         9    |    0.966 ( 0.134)   |    0.881 ( 0.119)   |    0.617 ( 0.170)   |
  1.07- 0.96  |         9    |    1.103 ( 0.264)   |    1.014 ( 0.164)   |    0.650 ( 0.139)   |
  0.96- 0.92  |         9    |    1.075 ( 0.232)   |    1.112 ( 0.177)   |    0.733 ( 0.157)   |
  0.92- 0.87  |         9    |    1.104 ( 0.219)   |    1.011 ( 0.249)   |    0.922 ( 0.203)   |
  0.87- 0.82  |        12    |    1.168 ( 0.124)   |    1.056 ( 0.241)   |    1.097 ( 0.360)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.73- 0.82  |        93    |    1.079 ( 0.185)   |    0.911 ( 0.215)   |    0.713 ( 0.276)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
   UB - matrix:
       0.059047    0.089833    0.108264   (  0.000044    0.000068    0.000064 )
      -0.050923   -0.117447    0.048582   (  0.000052    0.000079    0.000075 )
       0.109758   -0.103297    0.039536   (  0.000040    0.000061    0.000057 )
   M - matrix:
       0.018127   -0.000053    0.008258   (  0.000012    0.000012    0.000010 )
      -0.000053    0.032534   -0.000064   (  0.000012    0.000026    0.000015 )
       0.008258   -0.000064    0.015644   (  0.000010    0.000015    0.000016 )
    unit cell:
      13.130(6)   8.541(4) 14.133(7)       
      89.88(4)  119.37(5)  89.95(4)  
      V = 1381(1) 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
   No constraint
   UB - matrix:
       0.058936    0.090120    0.108317   (  0.000041    0.000062    0.000058 )
      -0.050907   -0.117570    0.048581   (  0.000047    0.000071    0.000067 )
       0.110277   -0.102972    0.039961   (  0.000044    0.000067    0.000063 )
   M - matrix:
       0.018226   -0.000059    0.008318   (  0.000012    0.000012    0.000010 )
      -0.000059    0.032548   -0.000065   (  0.000012    0.000024    0.000014 )
       0.008318   -0.000065    0.015690   (  0.000010    0.000014    0.000015 )
   Constraint
   UB - matrix:
       0.058936    0.090120    0.108317   (  0.000041    0.000062    0.000058 )
      -0.050907   -0.117570    0.048581   (  0.000047    0.000071    0.000067 )
       0.110277   -0.102972    0.039961   (  0.000044    0.000067    0.000063 )
   M - matrix:
       0.018228    0.000000    0.008360   (  0.000007    0.000000    0.000011 )
       0.000000    0.032600    0.000000   (  0.000000    0.000012    0.000000 )
       0.008360    0.000000    0.015944   (  0.000011    0.000000    0.000036 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
      13.106(6)   8.539(4) 14.126(7)       
      89.89(4)  119.46(5)  89.93(4)  
      V = 1376(1) 
    unit cell:
      13.136(7)   8.5605(16) 14.05(2)       
      90.0      119.37(13)   90.0     
      V = 1376(2) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (85.500 - 112.000,53 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=44.000)
HKL list info: 580 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=130, end=182, width=0.500
  - Required frames: #=50, start=130, end=179,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_130.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_130.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_130.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=130, end=182, width=0.500
  - Required frames: #=50, start=180, end=229,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
11 of 107 peaks identified as outliers and rejected
96 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
96 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2.tabbin file
96 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.73- 1.49  |        10    |    1.108 ( 0.124)   |    0.852 ( 0.117)   |    0.446 ( 0.209)   |
  1.47- 1.35  |        10    |    1.098 ( 0.106)   |    0.698 ( 0.101)   |    0.610 ( 0.137)   |
  1.33- 1.25  |        10    |    1.036 ( 0.243)   |    0.702 ( 0.146)   |    0.606 ( 0.185)   |
  1.24- 1.17  |        10    |    1.108 ( 0.102)   |    0.837 ( 0.084)   |    0.580 ( 0.167)   |
  1.16- 1.09  |        10    |    1.014 ( 0.138)   |    0.915 ( 0.126)   |    0.509 ( 0.271)   |
  1.09- 0.97  |        10    |    1.085 ( 0.301)   |    0.956 ( 0.158)   |    0.655 ( 0.136)   |
  0.97- 0.93  |        10    |    0.978 ( 0.194)   |    1.109 ( 0.185)   |    0.696 ( 0.167)   |
  0.93- 0.87  |        10    |    1.113 ( 0.223)   |    1.016 ( 0.249)   |    0.842 ( 0.226)   |
  0.87- 0.84  |        10    |    1.230 ( 0.188)   |    1.163 ( 0.264)   |    0.959 ( 0.282)   |
  0.84- 0.82  |         6    |    1.122 ( 0.092)   |    1.041 ( 0.124)   |    1.027 ( 0.368)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.73- 0.82  |        96    |    1.088 ( 0.198)   |    0.924 ( 0.226)   |    0.679 ( 0.277)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 9.2  |        32    |    1.122 ( 0.153)   |    1.036 ( 0.261)   |    0.734 ( 0.302)   |
  9.4-13.7  |        32    |    1.118 ( 0.183)   |    0.976 ( 0.234)   |    0.747 ( 0.244)   |
 13.8-16.2  |        32    |    1.132 ( 0.195)   |    0.952 ( 0.242)   |    0.766 ( 0.230)   |
 16.2-19.1  |        32    |    1.089 ( 0.156)   |    0.956 ( 0.237)   |    0.731 ( 0.220)   |
 19.2-21.7  |        32    |    1.129 ( 0.213)   |    0.944 ( 0.254)   |    0.765 ( 0.270)   |
 21.8-24.2  |        32    |    1.166 ( 0.265)   |    0.977 ( 0.209)   |    0.647 ( 0.243)   |
 24.4-27.9  |        32    |    1.156 ( 0.184)   |    0.929 ( 0.158)   |    0.677 ( 0.244)   |
 28.0-30.4  |        32    |    1.118 ( 0.281)   |    0.912 ( 0.227)   |    0.630 ( 0.267)   |
 30.5-35.5  |        32    |    1.150 ( 0.226)   |    0.857 ( 0.208)   |    0.662 ( 0.207)   |
 35.5-44.0  |        30    |    1.153 ( 0.226)   |    0.840 ( 0.165)   |    0.570 ( 0.175)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |       318    |    1.133 ( 0.213)   |    0.939 ( 0.229)   |    0.694 ( 0.251)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0010 b=0.98
 e2 dimension: a=-0.0055 b=1.12
 e3 dimension: a=-0.0076 b=1.17

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       112
Maximum peak integral for reflections I/sig<=    100 - raw:      6047 lp-corr:      9411
Maximum peak integral for reflections I/sig<=  10000 - raw:      6047 lp-corr:      9411
PROFFITPEAK - Finished at Mon Feb 19 09:38:14 2024
PROFFITMAIN - Started at Mon Feb 19 09:38:14 2024
OTKP changes: 318 2 2 2 
   No constraint
   UB - matrix:
       0.058647    0.090010    0.108815   (  0.000010    0.000008    0.000013 )
      -0.051899   -0.117571    0.048046   (  0.000008    0.000007    0.000011 )
       0.109654   -0.103862    0.039915   (  0.000007    0.000006    0.000009 )
   M - matrix:
       0.018157   -0.000008    0.008265   (  0.000002    0.000002    0.000002 )
      -0.000008    0.032712    0.000000   (  0.000002    0.000003    0.000002 )
       0.008265    0.000000    0.015742   (  0.000002    0.000002    0.000003 )
   Constraint
   UB - matrix:
       0.058647    0.090010    0.108815   (  0.000010    0.000008    0.000013 )
      -0.051899   -0.117571    0.048046   (  0.000008    0.000007    0.000011 )
       0.109654   -0.103862    0.039915   (  0.000007    0.000006    0.000009 )
   M - matrix:
       0.018166    0.000000    0.008268   (  0.000002    0.000000    0.000003 )
       0.000000    0.032712    0.000000   (  0.000000    0.000002    0.000000 )
       0.008268    0.000000    0.015750   (  0.000003    0.000000    0.000005 )
UB fit with 318 obs out of 318 (total:318,skipped:0) (100.00%)
    unit cell:
      13.1057(8)   8.5178(6) 14.0750(12)       
      90.011(7)  119.266(8)  89.978(6)   
      V = 1370.66(18) 
    unit cell:
      13.1043(15)   8.5193(2) 14.074(3)       
      90.0        119.26(2)   90.0      
      V = 1370.7(3) 
Run 1 has been already processed

*** 3D integration started - run 2 (iprocessrunproffitmain) ***

Discarded reflections (start of 2, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.08 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
       0.058603    0.089973    0.108725   (  0.000022    0.000033    0.000031 )
      -0.051865   -0.117551    0.048121   (  0.000013    0.000020    0.000019 )
       0.109676   -0.103806    0.039924   (  0.000010    0.000015    0.000014 )
   M - matrix:
       0.018153   -0.000016    0.008255   (  0.000004    0.000004    0.000004 )
      -0.000016    0.032689   -0.000019   (  0.000004    0.000008    0.000005 )
       0.008255   -0.000019    0.015731   (  0.000004    0.000005    0.000007 )
    unit cell:
      13.1039(15)   8.5208(13) 14.077(3)        
      89.966(14)  119.241(16)  89.985(11) 
      V = 1371.5(4) 
OTKP changes: 96 1 1 1 
OTKP changes: 96 1 1 1 
OTKP changes: 96 1 1 1 
OTKP changes: 96 1 1 1 
OTKP changes: 96 1 1 1 
OTKP changes: 96 1 1 1 
Run 2 Omega scan: (85.500 - 112.000,53 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.817)
HKL list info: 552 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.058603    0.089973    0.108725   (  0.000022    0.000033    0.000031 )
      -0.051865   -0.117551    0.048121   (  0.000013    0.000020    0.000019 )
       0.109676   -0.103806    0.039924   (  0.000010    0.000015    0.000014 )
   M - matrix:
       0.018153   -0.000016    0.008255   (  0.000004    0.000004    0.000004 )
      -0.000016    0.032689   -0.000019   (  0.000004    0.000008    0.000005 )
       0.008255   -0.000019    0.015731   (  0.000004    0.000005    0.000007 )
   Constraint
   UB - matrix:
       0.058603    0.089973    0.108725   (  0.000022    0.000033    0.000031 )
      -0.051865   -0.117551    0.048121   (  0.000013    0.000020    0.000019 )
       0.109676   -0.103806    0.039924   (  0.000010    0.000015    0.000014 )
   M - matrix:
       0.018167    0.000000    0.008261   (  0.000003    0.000000    0.000005 )
       0.000000    0.032710    0.000000   (  0.000000    0.000005    0.000000 )
       0.008261    0.000000    0.015697   (  0.000005    0.000000    0.000014 )
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
      13.1039(15)   8.5208(13) 14.077(3)        
      89.966(14)  119.241(16)  89.985(11) 
      V = 1371.5(4) 
    unit cell:
      13.101(3)   8.5157(6) 14.094(9)       
      90.0      119.29(5)   90.0      
      V = 1371.5(9) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.08 ka=   -125.32 ph=   -150.00
BACKGROUND INFO: Ranges
  - Red run list: start=130, end=182, width=0.500
  - Required frames: #=50, start=130, end=179,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_130.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_130.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_130.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=130, end=182, width=0.500
  - Required frames: #=50, start=180, end=229,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 2: 12 0
Discarded reflections (end of 2, iprocessrunproffitmain):
 12 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 2 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058648    0.089742    0.108915   (  0.000017    0.000015    0.000023 )
      -0.051975   -0.117879    0.048031   (  0.000014    0.000012    0.000018 )
       0.109593   -0.104010    0.039616   (  0.000018    0.000015    0.000023 )
   M - matrix:
       0.018152   -0.000009    0.008233   (  0.000005    0.000004    0.000004 )
      -0.000009    0.032767   -0.000008   (  0.000004    0.000005    0.000004 )
       0.008233   -0.000008    0.015739   (  0.000004    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058648    0.089742    0.108915   (  0.000017    0.000015    0.000023 )
      -0.051975   -0.117879    0.048031   (  0.000014    0.000012    0.000018 )
       0.109593   -0.104010    0.039616   (  0.000018    0.000015    0.000023 )
   M - matrix:
       0.018162    0.000000    0.008263   (  0.000004    0.000000    0.000006 )
       0.000000    0.032769    0.000000   (  0.000000    0.000004    0.000000 )
       0.008263    0.000000    0.015776   (  0.000006    0.000000    0.000011 )
UB fit with 318 obs out of 318 (total:318,skipped:0) (100.00%)
    unit cell:
      13.0927(18)   8.5106(12) 14.061(2)        
      89.988(12)  119.149(15)  89.988(11) 
      V = 1368.3(3) 
    unit cell:
      13.101(3)   8.5127(5) 14.057(7)       
      90.0      119.22(5)   90.0      
      V = 1368.3(7) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 12 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 12 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
951 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:38:15 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (85.500 - 112.000,53 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.817)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-14.0000 max=12349.0000
PROFFIT INFO: signal sum lp corr: min=-7.5081 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=125.0000 max=429.0000
PROFFIT INFO: num of signal pixels: min=143 max=548
PROFFIT INFO: Inet: min=-300.3244 max=738113.7500
PROFFIT INFO: sig(Inet): min=48.1783 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.20 max=110.12
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      260     467     506     516     531     586     686     813     938     950     950
Percent     27.4    49.2    53.3    54.3    55.9    61.7    72.2    85.6    98.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          951    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          951    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-     85245            95        174359.20          50.81     100.00
     83532-     32422            95         54870.61          30.84     100.00
     32251-     12003            95         20823.89          19.24     100.00
     11794-      3093            95          6902.02          10.57     100.00
      3001-       208            95          1211.39           3.58      56.84
       205-        76            95           122.31           0.67       0.00
        76-        48            95            63.87           0.40       0.00
        48-       -59            95           -25.60          -0.20       0.00
       -59-       -75            95           -66.51          -0.49       0.00
       -75-      -300            95          -108.91          -0.91       0.00
------------------------------------------------------------------------------------
    738114-      -300           950         25815.23          11.45      45.68
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.77-      1.36            95         70415.59          20.70       48.42
      1.36-      1.25            95         37128.96          13.31       48.42
      1.25-      1.17            95         27315.77          11.48       45.26
      1.17-      1.09            95         28895.16          11.07       46.32
      1.09-      1.03            95         18867.03           8.75       47.37
      1.02-      0.95            95         21437.13          10.16       44.21
      0.95-      0.91            95         19955.10          10.55       47.37
      0.91-      0.87            95          8630.59           6.43       33.68
      0.87-      0.84            95         13721.56          10.39       50.53
      0.84-      0.79            95         11785.37          11.67       45.26
------------------------------------------------------------------------------------
      1.77-      0.79           950         25815.23          11.45       45.68
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:38:15 2024
Sorting 950 observations
65 unique observations with >     7.00 F2/sig(F2)
950 observations in 2 runs
Run #  start #  end #  total #
    1       1     138     138
    2     129     180     190
Total number of frames 190
Maximum number of 65 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
950 observations in 2 runs
Run #  start #  end #  total #
    1       0      46      47
    2      43      60      65
Total number of frames 65
376 observations >     7.00 F2/sig(F2)
376 observations in 2 runs
Run #  start #  end #  total #
    1       0      46      47
    2      43      60      65
Total number of frames 65
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 376 removed 250 = 126, unique = 63)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
126 observations in 2 runs
Run #  start #  end #  total #
    1       2      46      45
    2      43      58      61
Total number of frames 61
Frame #4 of 61 skipped from refinement
Frame #5 of 61 skipped from refinement
Frame #7 of 61 skipped from refinement
Frame #9 of 61 skipped from refinement
Frame #10 of 61 skipped from refinement
Frame #14 of 61 skipped from refinement
Frame #19 of 61 skipped from refinement
Frame #20 of 61 skipped from refinement
Frame #25 of 61 skipped from refinement
Frame #29 of 61 skipped from refinement
Frame #38 of 61 skipped from refinement
Frame #39 of 61 skipped from refinement
Frame #40 of 61 skipped from refinement
Frame #59 of 61 skipped from refinement
14 frames need to be skipped from refinement, because of missing redundant and/or observable data
63 unique data precomputed (should be 63)
63 unique data with 126 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 126 removed 0 = 126, unique = 63)
63 unique data precomputed (should be 63)
63 unique data with 126 observations
RMS deviation of equivalent data = 0.03117
Rint = 0.02451
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02451,  wR=   0.03133
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02175,  wR=   0.02888,  Acormin=0.990,  Acormax=1.012, Acor_av=0.999
 F test:    Probability=0.727, F=     1.170
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02171,  wR=   0.02879,  Acormin=0.988,  Acormax=1.013, Acor_av=0.999
 F test:    Probability=0.656, F=     1.113
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.01962,  wR=   0.02675,  Acormin=0.971,  Acormax=1.019, Acor_av=0.999
 F test:    Probability=0.759, F=     1.214
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01956,  wR=   0.02658,  Acormin=0.968,  Acormax=1.021, Acor_av=0.999
 F test:    Probability=0.684, F=     1.147
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01809,  wR=   0.02512,  Acormin=0.965,  Acormax=1.021, Acor_av=0.999
 F test:    Probability=0.662, F=     1.137
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01771,  wR=   0.02464,  Acormin=0.963,  Acormax=1.025, Acor_av=0.999
 F test:    Probability=0.609, F=     1.095
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01739,  wR=   0.02451,  Acormin=0.963,  Acormax=1.025, Acor_av=0.999
 F test:    Probability=0.540, F=     1.041
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01671,  wR=   0.02357,  Acormin=0.965,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.000, F=     0.888
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01603,  wR=   0.02254,  Acormin=0.966,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.000, F=     0.557

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.02637
There are 47 active scales (one needs to be fixed)
Refinement control: frame scale #52 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 51 pars with 1326 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03117
Using Levenberg-Marquardt:    0.00010
New wR=   0.02448
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02451 with corrections    0.01879
Rint for all data:        0.02637 with corrections    0.02069
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02448
Using Levenberg-Marquardt:    0.00001
New wR=   0.02444
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02451 with corrections    0.01871
Rint for all data:        0.02637 with corrections    0.02060
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02444
Using Levenberg-Marquardt:    0.00000
New wR=   0.02444
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02451 with corrections    0.01871
Rint for all data:        0.02637 with corrections    0.02060
Final wR=   0.02444
Final frame scales: Min=  0.9867 Max=  1.0560
Final absorption correction factors: Amin=  0.9914 Amax=  1.0121
PROFFIT INFO: Inet (after scale3 abspack): min=-301.8525 max=739934.1250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=46.4736 max=6719.3315

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/181
950 reflections read from tmp file
648 reflections are rejected (0 as outliers, 648 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    151

Initial Chi^2=   0.36398
Cycle 1, Chi^2=   0.92696
Current error model SIG(F2)^2 =   0.50*(I_RAW + I_BACK)+(0.03275*<F2>)^2
Cycle 2, Chi^2=   0.99806
Current error model SIG(F2)^2 =   0.50*(I_RAW + I_BACK)+(0.02633*<F2>)^2
Cycle 3, Chi^2=   0.99988
Current error model SIG(F2)^2 =   0.51*(I_RAW + I_BACK)+(0.02444*<F2>)^2
Cycle 4, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.52*(I_RAW + I_BACK)+(0.02376*<F2>)^2
Cycle 5, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.52*(I_RAW + I_BACK)+(0.02351*<F2>)^2
Cycle 6, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.52*(I_RAW + I_BACK)+(0.02342*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.52*(I_RAW + I_BACK)+(0.02342*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    739934-     85567            95        175253.55          35.71     100.00
     83581-     32021            95         54838.12          29.55     100.00
     31651-     12089            95         20807.76          21.95     100.00
     11986-      3090            95          6916.17          13.47     100.00
      3063-       213            95          1211.05           4.81      63.16
       211-        76            95           121.86           0.90       0.00
        76-        48            95            63.83           0.50       0.00
        48-       -60            95           -25.67          -0.22       0.00
       -60-       -74            95           -66.52          -0.50       0.00
       -74-      -302            95          -108.82          -0.79       0.00
------------------------------------------------------------------------------------
    739934-      -302           950         25901.13          10.54      46.32
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.77-      1.36            95         71026.92          14.41       48.42
      1.36-      1.25            95         37384.69          11.44       48.42
      1.25-      1.17            95         27494.61          10.71       46.32
      1.17-      1.09            95         29070.03          10.74       47.37
      1.09-      1.03            95         18703.07           9.06       48.42
      1.02-      0.95            95         21498.02          10.30       44.21
      0.95-      0.91            95         19857.64          10.23       48.42
      0.91-      0.87            95          8539.19           6.93       34.74
      0.87-      0.84            95         13783.44          10.33       51.58
      0.84-      0.79            95         11653.74          11.24       45.26
------------------------------------------------------------------------------------
      1.77-      0.79           950         25901.13          10.54       46.32
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.77-      1.36            95         71026.92          14.41       48.42
      1.77-      1.25           190         54205.80          12.92       48.42
      1.77-      1.17           285         45302.07          12.19       47.72
      1.77-      1.09           380         41244.06          11.83       47.63
      1.77-      1.03           475         36735.86          11.27       47.79
      1.77-      0.95           570         34196.22          11.11       47.19
      1.77-      0.91           665         32147.85          10.98       47.37
      1.77-      0.87           760         29196.77          10.48       45.79
      1.77-      0.84           855         27484.18          10.46       46.43
      1.77-      0.79           950         25901.13          10.54       46.32
------------------------------------------------------------------------------------
      1.77-      0.79           950         25901.13          10.54       46.32
 
Scale applied to data: s=1.000000 (maximum obs:739934.125,used system gain:1.0)!

Without outlier rejection...
Rint      0.021; Rsigma      0.035:  data 950  -> merged 799
With outlier rejection (X-ray)...
Rint      0.021; Rsigma      0.035:  data 950  -> merged 799
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.101, 8.513, 14.057), (alpha, beta, gamma) = (90.000, 119.218, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.792291, 1.774128


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.08 -    1.86        0      263     0.00     0.00        0
   1.86 -    1.45       38      263     1.00    14.45       38
   1.45 -    1.26      119      263     1.15    45.25      137
   1.26 -    1.15      108      263     1.20    41.06      130
   1.15 -    1.06       91      263     1.23    34.60      112
   1.06 -    1.00       89      263     1.13    33.84      101
   1.00 -    0.95       54      263     1.13    20.53       61
   0.95 -    0.90       82      263     1.30    31.18      107
   0.90 -    0.87       68      263     1.28    25.86       87
   0.87 -    0.84       65      269     1.26    24.16       82
 ---------------------------------------------------------------
  14.08 -    0.84      714     2636     1.20    27.09      855
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:38:15 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.092749   8.510609  14.060535  89.9878 119.1493  89.9879 

     950 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =   10.54



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    476    481    475    476    716    635    637    950


N (int>3sigma) =      0    227    227      0    216    227    290    294    440


Mean intensity =    0.0   31.2   30.9    0.0   23.4   20.7   26.9   26.3   25.9


Mean int/sigma =    0.0   11.8   11.7    0.0    9.9    7.8   10.5   10.7   10.5

Lattice type: C chosen          Volume:      1368.31

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.807    7.809   12.998  101.41   99.13  113.95 

Niggli form:     a.a =    60.951      b.b =    60.974      c.c =   168.956
                 b.c =   -20.074      a.c =   -16.104      a.b =   -24.747 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.019 [    75] Vol =   1368.3
Cell:   13.093   8.511  14.061   89.99  119.15   89.99    Volume:      1368.31
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.019 [    63] Vol =    684.2
Cell:    7.807   7.809  12.998  101.41   99.13  113.95    Volume:       684.15
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    476    481    475    476    716    635    637    950


N (int>3sigma) =      0    227    227      0    216    227    290    294    440


Mean intensity =    0.0   31.2   30.9    0.0   23.4   20.7   26.9   26.3   25.9


Mean int/sigma =    0.0   11.8   11.7    0.0    9.9    7.8   10.5   10.7   10.5


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.970 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     1
 N I>3s    8     0
 <I>    45.3   0.2
 <I/s>  27.4   1.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.019       63        13.093 8.511 14.061  89.99 119.15 89.99
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.019       63        23.419 8.511 13.093  89.99 148.38 90.00
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.019       63        14.061 8.511 23.419  90.00 150.77 90.01
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.019       75        13.093 8.511 14.061  89.99 119.15 89.99
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.019       75        23.419 8.511 13.093  89.99 148.38 90.00
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.019       75        14.061 8.511 23.419  90.00 150.77 90.01
           C2 (be=119)     5     A     Y     Y     Y     Y     1965     249    0.019       75        13.093 8.511 14.061  89.99 119.15 89.99
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.019       75        23.419 8.511 13.093  89.99 148.38 90.00
           I2 (be=151)     5     A     Y     Y     Y     Y     1965     249    0.019       75        14.061 8.511 23.419  90.00 150.77 90.01
           Cm (be=119)     8     A     N     ?     Y     Y      132     137    0.019       63        13.093 8.511 14.061  89.99 119.15 89.99
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.019       63        23.419 8.511 13.093  89.99 148.38 90.00
           Im (be=151)     8     A     N     ?     Y     Y      132     137    0.019       63        14.061 8.511 23.419  90.00 150.77 90.01
         C2/m (be=119)    12     C     N     N     N     N     1190    2274    0.019       75        13.093 8.511 14.061  89.99 119.15 89.99
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.019       75        23.419 8.511 13.093  89.99 148.38 90.00
         I2/m (be=151)    12     C     N     N     N     N     1190    2274    0.019       75        14.061 8.511 23.419  90.00 150.77 90.01
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.092749   8.510609  14.060535  89.9878 119.1493  89.9879
ZERR    4.00   0.001807   0.001238   0.002172   0.0122   0.0151   0.0115
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    739934-    85814       94       94       79    1.2    176207.67    35.75    0.015    0.015
     85567-    32021       95       95       79    1.2     55394.98    29.62    0.017    0.017
     31651-    11986       96       96       79    1.2     20913.52    21.91    0.035    0.035
     11869-     3090       97       97       79    1.2      6853.74    13.42    0.052    0.052
      3056-      214       88       88       79    1.1      1217.74     4.89    0.132    0.132
       213-       76       89       89       79    1.1       123.70     0.89    0.635    0.720
        76-       42       92       92       79    1.2        62.28     0.48    0.682    1.003
        42-      -54      117      117       79    1.5       -11.49    -0.10    0.983    4.798
       -54-      -73       86       86       79    1.1       -63.55    -0.48    0.287    0.318
       -73-     -210       96       96       88    1.1       -99.66    -0.72    0.462    0.554
-------------------------------------------------------------------------------------------
    739934-     -210      950      950      799    1.2     25901.13    10.54    0.021    0.021
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.38       83       83       79             1.1     64371.28    14.30    0.007    0.007     0.028
1.38-1.26       93       93       79             1.2     44789.89    10.90    0.016    0.016     0.030
1.26-1.18       97       97       79             1.2     34831.35    12.78    0.016    0.016     0.034
1.17-1.10       92       92       79             1.2     20703.23     8.62    0.027    0.027     0.039
1.10-1.03       98       98       79             1.2     25443.34    10.63    0.028    0.028     0.037
1.03-0.97       89       89       79             1.1     19905.60     9.17    0.021    0.021     0.039
0.97-0.91       99       99       79             1.3     22948.27    11.54    0.023    0.023     0.037
0.91-0.87      102      102       79             1.3      7948.43     6.85    0.023    0.023     0.050
0.87-0.84       98       98       79             1.2     12989.82     9.70    0.021    0.022     0.039
0.84-0.79       99       99       88             1.1     12058.55    11.41    0.029    0.029     0.039
------------------------------------------------------------------------------------------------------
 inf-0.79      950      950      799             1.2     25901.13    10.54    0.021    0.021     0.035
 inf-0.84      855      855      714             1.2     27484.18    10.46    0.020    0.020     0.034
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.38       83      614       79   12.9      1.1     64371.28    15.06    0.007    0.021
1.38-1.26       93      177       79   44.6      1.2     44789.89    11.85    0.016    0.024
1.26-1.18       97      181       79   43.6      1.2     34831.35    15.32    0.016    0.023
1.17-1.10       92      216       79   36.6      1.2     20703.23     9.59    0.027    0.029
1.10-1.03       98      232       79   34.1      1.2     25443.34    12.74    0.028    0.026
1.03-0.97       89      281       79   28.1      1.1     19905.60    10.11    0.021    0.026
0.97-0.91       99      319       79   24.8      1.3     22948.27    13.85    0.023    0.025
0.91-0.87      102      284       79   27.8      1.3      7948.43     7.82    0.023    0.041
0.87-0.84       98      292       79   27.1      1.2     12989.82    10.81    0.021    0.029
0.84-0.79       99      477       88   18.4      1.1     12058.55    12.91    0.029    0.027
--------------------------------------------------------------------------------------------
 inf-0.79      950     3092      799   25.8      1.2     25901.13    11.97    0.021    0.026
 inf-0.84      855     2632      714   27.1      1.2     27484.18    11.91    0.020    0.026
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.058648    0.089742    0.108915   (  0.000017    0.000015    0.000023 )
      -0.051975   -0.117879    0.048031   (  0.000014    0.000012    0.000018 )
       0.109593   -0.104010    0.039616   (  0.000018    0.000015    0.000023 )
   M - matrix:
       0.018152   -0.000009    0.008233   (  0.000005    0.000004    0.000004 )
      -0.000009    0.032767   -0.000008   (  0.000004    0.000005    0.000004 )
       0.008233   -0.000008    0.015739   (  0.000004    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058648    0.089742    0.108915   (  0.000017    0.000015    0.000023 )
      -0.051975   -0.117879    0.048031   (  0.000014    0.000012    0.000018 )
       0.109593   -0.104010    0.039616   (  0.000018    0.000015    0.000023 )
   M - matrix:
       0.018162    0.000000    0.008263   (  0.000004    0.000000    0.000006 )
       0.000000    0.032769    0.000000   (  0.000000    0.000004    0.000000 )
       0.008263    0.000000    0.015776   (  0.000006    0.000000    0.000011 )
    unit cell:
      13.0927(18)   8.5106(12) 14.061(2)        
      89.988(12)  119.149(15)  89.988(11) 
      V = 1368.3(3) 
    unit cell:
      13.101(3)   8.5127(5) 14.057(7)       
      90.0      119.22(5)   90.0      
      V = 1368.3(7) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (85.500 - 112.000,53 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.817)
PROFFIT INFO: signal sum: min=-14.0000 max=12349.0000
PROFFIT INFO: signal sum lp corr: min=-7.5081 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=125.0000 max=429.0000
PROFFIT INFO: num of signal pixels: min=143 max=548
PROFFIT INFO: Inet: min=-156.8567 max=738113.7500
PROFFIT INFO: sig(Inet): min=66.1206 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.08 max=110.12
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      266     484     537     557     587     697     897    1151    1401    1425    1425
Percent     18.7    34.0    37.7    39.1    41.2    48.9    62.9    80.8    98.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          951    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          951    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-    148169            47        240366.29          60.15     100.00
    143171-     85366            47        110248.15          41.68     100.00
     85245-     57123            47         68197.59          34.07     100.00
     56986-     32693            47         43140.15          28.21     100.00
     32658-     22155            47         26570.37          21.87     100.00
     21901-     12296            47         16127.94          17.13     100.00
     12278-      6676            47          9649.29          12.61     100.00
      6625-      3214            47          4810.44           9.01     100.00
      3193-      1124            47          2155.84           5.51     100.00
      1113-      -157            52           425.22           1.66      21.15
------------------------------------------------------------------------------------
    738114-      -157           475         51624.45          22.96      91.37
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.77-      1.37            47        140048.63          40.76       93.62
      1.36-      1.25            47         71152.41          25.68       95.74
      1.25-      1.17            47         60847.05          25.07       93.62
      1.17-      1.09            47         55359.23          21.60       93.62
      1.09-      1.04            47         34670.94          16.26       89.36
      1.03-      0.97            47         45869.60          20.58       85.11
      0.97-      0.92            47         36423.77          19.42       87.23
      0.92-      0.87            47         25781.43          17.72       91.49
      0.87-      0.84            47         25909.34          19.68       95.74
      0.84-      0.79            52         23205.45          22.87       88.46
------------------------------------------------------------------------------------
      1.77-      0.79           475         51624.45          22.96       91.37
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:38:16 2024
Sorting 475 observations
65 unique observations with >     7.00 F2/sig(F2)
475 observations in 2 runs
Run #  start #  end #  total #
    1       1     138     138
    2     130     180     189
Total number of frames 189
Maximum number of 65 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
475 observations in 2 runs
Run #  start #  end #  total #
    1       0      46      47
    2      43      60      65
Total number of frames 65
376 observations >     7.00 F2/sig(F2)
376 observations in 2 runs
Run #  start #  end #  total #
    1       0      46      47
    2      43      60      65
Total number of frames 65
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 376 removed 250 = 126, unique = 63)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
126 observations in 2 runs
Run #  start #  end #  total #
    1       2      46      45
    2      43      58      61
Total number of frames 61
Frame #4 of 61 skipped from refinement
Frame #5 of 61 skipped from refinement
Frame #7 of 61 skipped from refinement
Frame #9 of 61 skipped from refinement
Frame #10 of 61 skipped from refinement
Frame #14 of 61 skipped from refinement
Frame #19 of 61 skipped from refinement
Frame #20 of 61 skipped from refinement
Frame #25 of 61 skipped from refinement
Frame #29 of 61 skipped from refinement
Frame #38 of 61 skipped from refinement
Frame #39 of 61 skipped from refinement
Frame #40 of 61 skipped from refinement
Frame #59 of 61 skipped from refinement
14 frames need to be skipped from refinement, because of missing redundant and/or observable data
63 unique data precomputed (should be 63)
63 unique data with 126 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 126 removed 0 = 126, unique = 63)
63 unique data precomputed (should be 63)
63 unique data with 126 observations
RMS deviation of equivalent data = 0.03117
Rint = 0.02451
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02451,  wR=   0.03133
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02175,  wR=   0.02888,  Acormin=0.990,  Acormax=1.012, Acor_av=0.999
 F test:    Probability=0.727, F=     1.170
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02171,  wR=   0.02879,  Acormin=0.988,  Acormax=1.013, Acor_av=0.999
 F test:    Probability=0.656, F=     1.113
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.01962,  wR=   0.02675,  Acormin=0.971,  Acormax=1.019, Acor_av=0.999
 F test:    Probability=0.759, F=     1.214
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01956,  wR=   0.02658,  Acormin=0.968,  Acormax=1.021, Acor_av=0.999
 F test:    Probability=0.684, F=     1.147
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01809,  wR=   0.02512,  Acormin=0.965,  Acormax=1.021, Acor_av=0.999
 F test:    Probability=0.662, F=     1.137
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01771,  wR=   0.02464,  Acormin=0.963,  Acormax=1.025, Acor_av=0.999
 F test:    Probability=0.609, F=     1.095
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01739,  wR=   0.02451,  Acormin=0.963,  Acormax=1.025, Acor_av=0.999
 F test:    Probability=0.540, F=     1.041
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01671,  wR=   0.02357,  Acormin=0.965,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.000, F=     0.888
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01603,  wR=   0.02254,  Acormin=0.966,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.000, F=     0.557

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.02501
There are 47 active scales (one needs to be fixed)
Refinement control: frame scale #52 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 51 pars with 1326 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03117
Using Levenberg-Marquardt:    0.00010
New wR=   0.02453
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02451 with corrections    0.01882
Rint for all data:        0.02501 with corrections    0.01934
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02453
Using Levenberg-Marquardt:    0.00001
New wR=   0.02448
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02451 with corrections    0.01874
Rint for all data:        0.02501 with corrections    0.01926
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02448
Using Levenberg-Marquardt:    0.00000
New wR=   0.02448
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02451 with corrections    0.01873
Rint for all data:        0.02501 with corrections    0.01925
Final wR=   0.02448
Final frame scales: Min=  0.9868 Max=  1.0558
Final absorption correction factors: Amin=  0.9939 Amax=  1.0086
PROFFIT INFO: Inet (after scale3 abspack): min=-156.9982 max=740652.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=67.6408 max=6725.8530

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/181
475 reflections read from tmp file
325 reflections are rejected (0 as outliers, 325 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     75

Initial Chi^2=   0.32221
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.92114
Current error model SIG(F2)^2 =   1.11*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00000
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    740652-    149348            47        242302.93          58.39     100.00
    143243-     85699            47        110094.83          40.73     100.00
     85531-     56880            47         68282.74          32.76     100.00
     56235-     32277            47         43028.95          27.63     100.00
     32046-     22250            47         26458.51          21.27     100.00
     22191-     12369            47         16192.19          16.42     100.00
     12190-      6594            47          9690.25          12.41     100.00
      6543-      3275            47          4799.99           8.80     100.00
      3169-      1110            47          2155.12           5.33     100.00
      1110-      -157            52           423.42           1.66      19.23
------------------------------------------------------------------------------------
    740652-      -157           475         51796.37          22.32      91.16
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.77-      1.37            47        141318.22          39.52       91.49
      1.36-      1.25            47         71547.20          24.90       95.74
      1.25-      1.17            47         61263.39          24.22       93.62
      1.17-      1.09            47         55770.12          21.15       93.62
      1.09-      1.04            47         34291.04          15.82       89.36
      1.03-      0.97            47         45854.84          20.10       85.11
      0.97-      0.92            47         36382.55          18.84       87.23
      0.92-      0.87            47         25574.99          17.30       91.49
      0.87-      0.84            47         26015.30          19.14       95.74
      0.84-      0.79            52         23008.60          22.24       88.46
------------------------------------------------------------------------------------
      1.77-      0.79           475         51796.37          22.32       91.16
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.77-      1.37            47        141318.22          39.52       91.49
      1.77-      1.25            94        106432.71          32.21       93.62
      1.77-      1.17           141         91376.27          29.54       93.62
      1.77-      1.09           188         82474.73          27.44       93.62
      1.77-      1.04           235         72837.99          25.12       92.77
      1.77-      0.97           282         68340.80          24.28       91.49
      1.77-      0.92           329         63775.34          23.51       90.88
      1.77-      0.87           376         59000.30          22.73       90.96
      1.77-      0.84           423         55335.30          22.33       91.49
      1.77-      0.79           475         51796.37          22.32       91.16
------------------------------------------------------------------------------------
      1.77-      0.79           475         51796.37          22.32       91.16
 
Scale applied to data: s=1.000000 (maximum obs:740652.250,used system gain:1.0)!

Without outlier rejection...
Rint      0.019; Rsigma      0.028:  data 475  -> merged 400
With outlier rejection (X-ray)...
Rint      0.019; Rsigma      0.028:  data 475  -> merged 400
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (13.101, 8.513, 14.057), (alpha, beta, gamma) = (90.000, 119.218, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.792291, 1.774128


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.08 -    1.86        1      132     2.00     0.76        2
   1.84 -    1.45       17      132     1.00    12.88       17
   1.44 -    1.26       62      132     1.11    46.97       69
   1.26 -    1.15       55      132     1.22    41.67       67
   1.14 -    1.06       49      132     1.29    37.12       63
   1.06 -    1.00       41      132     1.12    31.06       46
   0.99 -    0.94       29      132     1.14    21.97       33
   0.94 -    0.90       37      132     1.35    28.03       50
   0.90 -    0.86       34      132     1.21    25.76       41
   0.86 -    0.84       33      134     1.21    24.63       40
 ---------------------------------------------------------------
  14.08 -    0.84      358     1322     1.20    27.08      428
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:38:15 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.092749   8.510609  14.060535  89.9878 119.1493  89.9879 

     950 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =   10.54



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    476    481    475    476    716    635    637    950


N (int>3sigma) =      0    227    227      0    216    227    290    294    440


Mean intensity =    0.0   31.2   30.9    0.0   23.4   20.7   26.9   26.3   25.9


Mean int/sigma =    0.0   11.8   11.7    0.0    9.9    7.8   10.5   10.7   10.5

Lattice type: C chosen          Volume:      1368.31

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.807    7.809   12.998  101.41   99.13  113.95 

Niggli form:     a.a =    60.951      b.b =    60.974      c.c =   168.956
                 b.c =   -20.074      a.c =   -16.104      a.b =   -24.747 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.019 [    75] Vol =   1368.3
Cell:   13.093   8.511  14.061   89.99  119.15   89.99    Volume:      1368.31
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.019 [    63] Vol =    684.2
Cell:    7.807   7.809  12.998  101.41   99.13  113.95    Volume:       684.15
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    476    481    475    476    716    635    637    950


N (int>3sigma) =      0    227    227      0    216    227    290    294    440


Mean intensity =    0.0   31.2   30.9    0.0   23.4   20.7   26.9   26.3   25.9


Mean int/sigma =    0.0   11.8   11.7    0.0    9.9    7.8   10.5   10.7   10.5


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.970 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     1
 N I>3s    8     0
 <I>    45.3   0.2
 <I/s>  27.4   1.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.019       63        13.093 8.511 14.061  89.99 119.15 89.99
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.019       63        23.419 8.511 13.093  89.99 148.38 90.00
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.019       63        14.061 8.511 23.419  90.00 150.77 90.01
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.019       75        13.093 8.511 14.061  89.99 119.15 89.99
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.019       75        23.419 8.511 13.093  89.99 148.38 90.00
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.019       75        14.061 8.511 23.419  90.00 150.77 90.01
           C2 (be=119)     5     A     Y     Y     Y     Y     1965     249    0.019       75        13.093 8.511 14.061  89.99 119.15 89.99
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.019       75        23.419 8.511 13.093  89.99 148.38 90.00
           I2 (be=151)     5     A     Y     Y     Y     Y     1965     249    0.019       75        14.061 8.511 23.419  90.00 150.77 90.01
           Cm (be=119)     8     A     N     ?     Y     Y      132     137    0.019       63        13.093 8.511 14.061  89.99 119.15 89.99
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.019       63        23.419 8.511 13.093  89.99 148.38 90.00
           Im (be=151)     8     A     N     ?     Y     Y      132     137    0.019       63        14.061 8.511 23.419  90.00 150.77 90.01
         C2/m (be=119)    12     C     N     N     N     N     1190    2274    0.019       75        13.093 8.511 14.061  89.99 119.15 89.99
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.019       75        23.419 8.511 13.093  89.99 148.38 90.00
         I2/m (be=151)    12     C     N     N     N     N     1190    2274    0.019       75        14.061 8.511 23.419  90.00 150.77 90.01
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.092749   8.510609  14.060535  89.9878 119.1493  89.9879
ZERR    4.00   0.001807   0.001238   0.002172   0.0122   0.0151   0.0115
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    740652-   153900       45       45       40    1.1    246400.78    58.99    0.013    0.013
    150855-    85531       50       50       40    1.3    111203.83    40.76    0.017    0.017
     82974-    55335       49       49       40    1.2     67162.45    32.64    0.014    0.014
     54040-    31363       48       48       40    1.2     41268.96    26.84    0.025    0.025
     31176-    21487       46       46       40    1.1     25718.59    21.24    0.037    0.037
     21438-    11669       52       52       40    1.3     15184.21    15.95    0.032    0.032
     11628-     5905       47       47       40    1.2      8737.10    11.54    0.071    0.071
      5687-     2759       49       49       40    1.2      4219.96     8.14    0.047    0.047
      2726-      844       45       45       40    1.1      1753.56     4.81    0.103    0.103
       827-     -140       44       44       40    1.1       323.06     1.33    0.305    0.333
-------------------------------------------------------------------------------------------
    740652-     -140      475      475      400    1.2     51796.37    22.32    0.019    0.019
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.38       43       43       40             1.1    124206.18    37.64    0.007    0.007     0.019
1.38-1.26       44       44       40             1.1     94761.16    28.26    0.014    0.014     0.021
1.26-1.18       52       52       40             1.3     64071.98    24.58    0.015    0.015     0.029
1.18-1.09       47       47       40             1.2     52552.29    20.24    0.023    0.023     0.032
1.09-1.03       50       50       40             1.3     39248.10    17.11    0.031    0.031     0.036
1.03-0.97       46       46       40             1.1     43427.04    19.59    0.019    0.019     0.035
0.97-0.92       51       51       40             1.3     37728.70    19.36    0.024    0.024     0.034
0.91-0.87       49       49       40             1.2     28281.60    18.28    0.010    0.010     0.037
0.87-0.84       48       48       40             1.2     22258.47    18.75    0.047    0.047     0.037
0.83-0.79       45       45       40             1.1     21173.38    21.60    0.020    0.020     0.034
------------------------------------------------------------------------------------------------------
 inf-0.79      475      475      400             1.2     51796.37    22.32    0.019    0.019     0.028
 inf-0.84      426      426      357             1.2     55151.07    22.34    0.019    0.019     0.028
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.38       43      309       40   12.9      1.1    124206.18    39.37    0.007    0.017
1.38-1.26       44       88       40   45.5      1.1     94761.16    30.53    0.014    0.018
1.26-1.18       52       85       40   47.1      1.3     64071.98    29.71    0.015    0.019
1.18-1.09       47      112       40   35.7      1.2     52552.29    23.16    0.023    0.021
1.09-1.03       50      114       40   35.1      1.3     39248.10    20.00    0.031    0.031
1.03-0.97       46      150       40   26.7      1.1     43427.04    21.68    0.019    0.025
0.97-0.92       51      149       40   26.8      1.3     37728.70    23.11    0.024    0.023
0.91-0.87       49      158       40   25.3      1.2     28281.60    21.43    0.010    0.023
0.87-0.84       48      151       40   26.5      1.2     22258.47    21.04    0.047    0.034
0.83-0.79       45      219       40   18.3      1.1     21173.38    23.77    0.020    0.026
--------------------------------------------------------------------------------------------
 inf-0.79      475     1546      400   25.9      1.2     51796.37    25.21    0.019    0.022
 inf-0.84      426     1314      357   27.2      1.2     55151.07    25.29    0.019    0.022
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:38:18 2024)
ID: 15908; threads 113; handles 6800; mem 846740.00 (6932908.00)kB; time: 12w 4d 20h 41m 26s

MEMORY INFO: Memory PF:20549.0, Ph:12220.0, V:6770.0;  
MEMORY INFO: Process info - Handles: 6801, Memory: PF:826.9,peak PF: 1472.8, WS: 601.3, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20551.0, Ph:12219.0, V:6772.0;  
MEMORY INFO: Process info - Handles: 6801, Memory: PF:828.7,peak PF: 1472.8, WS: 603.1, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:38:18 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000017    0.000015    0.000023 )
      -0.051560   -0.116815    0.048314   (  0.000014    0.000012    0.000018 )
       0.110636   -0.104034    0.040459   (  0.000018    0.000015    0.000023 )
     13.06178 (    0.00181 )     8.54340 (    0.00125 )    14.10224 (    0.00218 )
     89.93928 (    0.01220 )   119.45447 (    0.01524 )    89.58629 (    0.01152 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:38:18 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000017    0.000015    0.000023 )
      -0.051560   -0.116815    0.048314   (  0.000014    0.000012    0.000018 )
       0.110636   -0.104034    0.040459   (  0.000018    0.000015    0.000023 )
   M - matrix:
       0.018152   -0.000009    0.008233   (  0.000005    0.000004    0.000004 )
      -0.000009    0.032767   -0.000008   (  0.000004    0.000005    0.000004 )
       0.008233   -0.000008    0.015739   (  0.000004    0.000004    0.000006 )
    unit cell:
      13.0618(18)   8.5434(12) 14.102(2)        
      89.939(12)  119.454(15)  89.586(12) 
      V = 1370.2(3) 
    unit cell:
      13.101(3)   8.5127(5) 14.057(7)       
      90.0      119.22(5)   90.0      
      V = 1368.3(7) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=88, end=182, width=0.500
  - Required frames: #=50, start=88, end=137,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_88.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_88.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_88.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=88, end=182, width=0.500
  - Required frames: #=50, start=138, end=187,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
PROFFITPEAK info: 204 peaks in the peak location table
UB fit with 90 obs out of 110 (total:110,skipped:0) (81.82%)
   UB - matrix:
       0.059073    0.089976    0.108071   (  0.000081    0.000115    0.000105 )
      -0.050957   -0.117660    0.048476   (  0.000078    0.000110    0.000100 )
       0.109693   -0.103679    0.039591   (  0.000063    0.000089    0.000082 )
   M - matrix:
       0.018119   -0.000062    0.008257   (  0.000019    0.000019    0.000016 )
      -0.000062    0.032689   -0.000085   (  0.000019    0.000038    0.000022 )
       0.008257   -0.000085    0.015597   (  0.000016    0.000022    0.000025 )
    unit cell:
      13.139(8)   8.521(6) 14.162(11)       
      89.84(6)  119.42(7)  89.95(5)   
      V = 1381(2) 
UB fit with 90 obs out of 110 (total:110,skipped:0) (81.82%)
   UB - matrix:
       0.059073    0.089976    0.108071   (  0.000081    0.000115    0.000105 )
      -0.050957   -0.117660    0.048476   (  0.000078    0.000110    0.000100 )
       0.109693   -0.103679    0.039591   (  0.000063    0.000089    0.000082 )
   M - matrix:
       0.018119   -0.000062    0.008257   (  0.000019    0.000019    0.000016 )
      -0.000062    0.032689   -0.000085   (  0.000019    0.000038    0.000022 )
       0.008257   -0.000085    0.015597   (  0.000016    0.000022    0.000025 )
    unit cell:
      13.139(8)   8.521(6) 14.162(11)       
      89.84(6)  119.42(7)  89.95(5)   
      V = 1381(2) 
OTKP changes: 66 1 1 1 
OTKP changes: 66 1 1 1 
   No constraint
   UB - matrix:
       0.058621    0.090416    0.108838   (  0.000065    0.000090    0.000086 )
      -0.051929   -0.117957    0.048386   (  0.000047    0.000066    0.000063 )
       0.109857   -0.103768    0.040301   (  0.000051    0.000071    0.000068 )
   M - matrix:
       0.018202    0.000026    0.008295   (  0.000014    0.000014    0.000012 )
       0.000026    0.032857   -0.000049   (  0.000014    0.000027    0.000017 )
       0.008295   -0.000049    0.015811   (  0.000012    0.000017    0.000021 )
   Constraint
   UB - matrix:
       0.058621    0.090416    0.108838   (  0.000065    0.000090    0.000086 )
      -0.051929   -0.117957    0.048386   (  0.000047    0.000066    0.000063 )
       0.109857   -0.103768    0.040301   (  0.000051    0.000071    0.000068 )
   M - matrix:
       0.018195    0.000000    0.008307   (  0.000012    0.000000    0.000020 )
       0.000000    0.032778    0.000000   (  0.000000    0.000018    0.000000 )
       0.008307    0.000000    0.015792   (  0.000020    0.000000    0.000045 )
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
      13.091(6)   8.499(4) 14.045(8)       
      89.83(4)  119.27(5)  90.14(4)  
      V = 1363(1) 
    unit cell:
      13.090(11)   8.502(2) 14.05(3)       
      90.0       119.34(18) 90.0     
      V = 1363(3) 
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
       0.058621    0.090416    0.108838   (  0.000065    0.000090    0.000086 )
      -0.051929   -0.117957    0.048386   (  0.000047    0.000066    0.000063 )
       0.109857   -0.103768    0.040301   (  0.000051    0.000071    0.000068 )
   M - matrix:
       0.018202    0.000026    0.008295   (  0.000014    0.000014    0.000012 )
       0.000026    0.032857   -0.000049   (  0.000014    0.000027    0.000017 )
       0.008295   -0.000049    0.015811   (  0.000012    0.000017    0.000021 )
    unit cell:
      13.091(6)   8.499(4) 14.045(8)       
      89.83(4)  119.27(5)  90.14(4)  
      V = 1363(1) 
OTKP changes: 66 1 1 1 
OTKP changes: 66 1 1 1 
   No constraint
   UB - matrix:
       0.058620    0.090417    0.108839   (  0.000065    0.000090    0.000086 )
      -0.051930   -0.117957    0.048385   (  0.000047    0.000066    0.000063 )
       0.109857   -0.103769    0.040302   (  0.000051    0.000071    0.000068 )
   M - matrix:
       0.018202    0.000026    0.008295   (  0.000014    0.000014    0.000012 )
       0.000026    0.032857   -0.000049   (  0.000014    0.000027    0.000017 )
       0.008295   -0.000049    0.015811   (  0.000012    0.000017    0.000021 )
   Constraint
   UB - matrix:
       0.058620    0.090417    0.108839   (  0.000065    0.000090    0.000086 )
      -0.051930   -0.117957    0.048385   (  0.000047    0.000066    0.000063 )
       0.109857   -0.103769    0.040302   (  0.000051    0.000071    0.000068 )
   M - matrix:
       0.018195    0.000000    0.008307   (  0.000012    0.000000    0.000020 )
       0.000000    0.032778    0.000000   (  0.000000    0.000018    0.000000 )
       0.008307    0.000000    0.015791   (  0.000020    0.000000    0.000045 )
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
      13.091(6)   8.499(4) 14.045(8)       
      89.83(4)  119.27(5)  90.14(4)  
      V = 1363(1) 
    unit cell:
      13.090(11)   8.501(2) 14.05(3)       
      90.0       119.34(18) 90.0     
      V = 1363(3) 
110 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Run 2 Omega scan: (64.500 - 112.000,95 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.624)
HKL list info: 795 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058620    0.090417    0.108839   (  0.000065    0.000090    0.000086 )
      -0.051930   -0.117957    0.048385   (  0.000047    0.000066    0.000063 )
       0.109857   -0.103769    0.040302   (  0.000051    0.000071    0.000068 )
   M - matrix:
       0.018202    0.000026    0.008295   (  0.000014    0.000014    0.000012 )
       0.000026    0.032857   -0.000049   (  0.000014    0.000027    0.000017 )
       0.008295   -0.000049    0.015811   (  0.000012    0.000017    0.000021 )
   Constraint
   UB - matrix:
       0.058620    0.090417    0.108839   (  0.000065    0.000090    0.000086 )
      -0.051930   -0.117957    0.048385   (  0.000047    0.000066    0.000063 )
       0.109857   -0.103769    0.040302   (  0.000051    0.000071    0.000068 )
   M - matrix:
       0.018195    0.000000    0.008307   (  0.000012    0.000000    0.000020 )
       0.000000    0.032778    0.000000   (  0.000000    0.000018    0.000000 )
       0.008307    0.000000    0.015791   (  0.000020    0.000000    0.000045 )
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
      13.091(6)   8.499(4) 14.045(8)       
      89.83(4)  119.27(5)  90.14(4)  
      V = 1363(1) 
    unit cell:
      13.090(11)   8.501(2) 14.05(3)       
      90.0       119.34(18) 90.0     
      V = 1363(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=88, end=182, width=0.500
  - Required frames: #=50, start=88, end=137,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_88.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_88.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_88.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=88, end=182, width=0.500
  - Required frames: #=50, start=138, end=187,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
24 of 189 peaks identified as outliers and rejected
165 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
165 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2.tabbin file
165 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.47  |        17    |    1.096 ( 0.182)   |    0.755 ( 0.137)   |    0.495 ( 0.216)   |
  1.44- 1.31  |        17    |    1.070 ( 0.201)   |    0.724 ( 0.133)   |    0.616 ( 0.191)   |
  1.31- 1.24  |        17    |    1.008 ( 0.115)   |    0.764 ( 0.116)   |    0.646 ( 0.186)   |
  1.24- 1.14  |        17    |    1.142 ( 0.164)   |    0.871 ( 0.126)   |    0.581 ( 0.165)   |
  1.14- 1.09  |        17    |    1.067 ( 0.108)   |    0.909 ( 0.119)   |    0.530 ( 0.207)   |
  1.08- 0.99  |        17    |    1.091 ( 0.186)   |    0.900 ( 0.145)   |    0.591 ( 0.132)   |
  0.99- 0.95  |        17    |    1.146 ( 0.229)   |    1.142 ( 0.167)   |    0.643 ( 0.167)   |
  0.95- 0.90  |        17    |    1.114 ( 0.249)   |    1.112 ( 0.222)   |    0.653 ( 0.144)   |
  0.90- 0.85  |        17    |    1.136 ( 0.162)   |    1.204 ( 0.126)   |    0.958 ( 0.194)   |
  0.85- 0.82  |        12    |    1.185 ( 0.117)   |    1.049 ( 0.261)   |    0.945 ( 0.329)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       165    |    1.103 ( 0.185)   |    0.940 ( 0.229)   |    0.657 ( 0.243)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
   UB - matrix:
       0.058666    0.090292    0.109036   (  0.000021    0.000028    0.000027 )
      -0.051952   -0.117878    0.048276   (  0.000020    0.000027    0.000025 )
       0.109792   -0.103684    0.040091   (  0.000013    0.000017    0.000016 )
   M - matrix:
       0.018195    0.000037    0.008290   (  0.000004    0.000004    0.000004 )
       0.000037    0.032798   -0.000002   (  0.000004    0.000009    0.000005 )
       0.008290   -0.000002    0.015827   (  0.000004    0.000005    0.000006 )
    unit cell:
      13.0894(19)   8.5066(15) 14.035(3)        
      89.944(15)  119.245(18)  90.104(13) 
      V = 1363.5(4) 
OTKP changes: 165 1 1 1 
OTKP changes: 165 1 1 1 
   No constraint
   UB - matrix:
       0.058605    0.090483    0.109004   (  0.000016    0.000021    0.000020 )
      -0.051894   -0.117932    0.048226   (  0.000015    0.000019    0.000018 )
       0.110126   -0.103525    0.040284   (  0.000014    0.000018    0.000018 )
   M - matrix:
       0.018255    0.000022    0.008322   (  0.000004    0.000004    0.000003 )
       0.000022    0.032813    0.000005   (  0.000004    0.000007    0.000004 )
       0.008322    0.000005    0.015830   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058605    0.090483    0.109004   (  0.000016    0.000021    0.000020 )
      -0.051894   -0.117932    0.048226   (  0.000015    0.000019    0.000018 )
       0.110126   -0.103525    0.040284   (  0.000014    0.000018    0.000018 )
   M - matrix:
       0.018237    0.000000    0.008309   (  0.000003    0.000000    0.000005 )
       0.000000    0.032780    0.000000   (  0.000000    0.000004    0.000000 )
       0.008309    0.000000    0.015813   (  0.000005    0.000000    0.000010 )
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
    unit cell:
      13.0760(17)   8.5047(12) 14.042(2)        
      89.986(12)  119.310(14)  90.051(11) 
      V = 1361.7(3) 
    unit cell:
      13.074(3)   8.5050(5) 14.041(6)       
      90.0      119.29(4)   90.0      
      V = 1361.7(7) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (64.500 - 112.000,95 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.678)
HKL list info: 793 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058605    0.090483    0.109004   (  0.000016    0.000021    0.000020 )
      -0.051894   -0.117932    0.048226   (  0.000015    0.000019    0.000018 )
       0.110126   -0.103525    0.040284   (  0.000014    0.000018    0.000018 )
   M - matrix:
       0.018255    0.000022    0.008322   (  0.000004    0.000004    0.000003 )
       0.000022    0.032813    0.000005   (  0.000004    0.000007    0.000004 )
       0.008322    0.000005    0.015830   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058605    0.090483    0.109004   (  0.000016    0.000021    0.000020 )
      -0.051894   -0.117932    0.048226   (  0.000015    0.000019    0.000018 )
       0.110126   -0.103525    0.040284   (  0.000014    0.000018    0.000018 )
   M - matrix:
       0.018237    0.000000    0.008309   (  0.000003    0.000000    0.000005 )
       0.000000    0.032780    0.000000   (  0.000000    0.000004    0.000000 )
       0.008309    0.000000    0.015813   (  0.000005    0.000000    0.000010 )
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
    unit cell:
      13.0760(17)   8.5047(12) 14.042(2)        
      89.986(12)  119.310(14)  90.051(11) 
      V = 1361.7(3) 
    unit cell:
      13.074(3)   8.5050(5) 14.041(6)       
      90.0      119.29(4)   90.0      
      V = 1361.7(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=88, end=182, width=0.500
  - Required frames: #=50, start=88, end=137,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_88.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_88.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_88.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=88, end=182, width=0.500
  - Required frames: #=50, start=138, end=187,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
18 of 187 peaks identified as outliers and rejected
169 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
169 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2.tabbin file
169 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.50  |        17    |    1.173 ( 0.137)   |    0.761 ( 0.171)   |    0.506 ( 0.245)   |
  1.50- 1.35  |        17    |    1.102 ( 0.131)   |    0.705 ( 0.147)   |    0.595 ( 0.225)   |
  1.33- 1.25  |        17    |    0.986 ( 0.155)   |    0.774 ( 0.151)   |    0.620 ( 0.230)   |
  1.25- 1.16  |        17    |    1.130 ( 0.143)   |    0.833 ( 0.103)   |    0.580 ( 0.135)   |
  1.16- 1.09  |        17    |    1.094 ( 0.077)   |    0.904 ( 0.137)   |    0.493 ( 0.196)   |
  1.09- 1.00  |        17    |    1.056 ( 0.170)   |    0.899 ( 0.160)   |    0.602 ( 0.220)   |
  0.99- 0.95  |        17    |    1.078 ( 0.241)   |    1.072 ( 0.148)   |    0.629 ( 0.151)   |
  0.95- 0.90  |        17    |    1.195 ( 0.299)   |    1.120 ( 0.257)   |    0.724 ( 0.183)   |
  0.90- 0.86  |        17    |    1.132 ( 0.136)   |    1.195 ( 0.124)   |    0.893 ( 0.141)   |
  0.86- 0.82  |        16    |    1.185 ( 0.118)   |    1.116 ( 0.262)   |    1.027 ( 0.274)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.82  |       169    |    1.113 ( 0.182)   |    0.937 ( 0.239)   |    0.665 ( 0.259)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 9.8  |        39    |    1.126 ( 0.186)   |    1.031 ( 0.259)   |    0.762 ( 0.265)   |
  9.9-13.7  |        39    |    1.118 ( 0.155)   |    1.009 ( 0.216)   |    0.685 ( 0.281)   |
 13.7-16.2  |        39    |    1.098 ( 0.204)   |    0.965 ( 0.249)   |    0.726 ( 0.235)   |
 16.3-19.2  |        39    |    1.086 ( 0.109)   |    0.952 ( 0.221)   |    0.726 ( 0.240)   |
 19.2-21.9  |        39    |    1.148 ( 0.219)   |    0.934 ( 0.259)   |    0.753 ( 0.261)   |
 22.0-24.2  |        39    |    1.161 ( 0.236)   |    0.993 ( 0.271)   |    0.664 ( 0.247)   |
 24.4-27.4  |        39    |    1.128 ( 0.158)   |    0.923 ( 0.163)   |    0.624 ( 0.205)   |
 27.9-30.4  |        39    |    1.158 ( 0.253)   |    0.912 ( 0.209)   |    0.658 ( 0.274)   |
 30.5-35.2  |        39    |    1.143 ( 0.219)   |    0.882 ( 0.218)   |    0.658 ( 0.169)   |
 35.3-44.0  |        40    |    1.187 ( 0.230)   |    0.816 ( 0.170)   |    0.596 ( 0.225)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |       391    |    1.135 ( 0.204)   |    0.941 ( 0.234)   |    0.685 ( 0.248)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0018 b=0.96
 e2 dimension: a=-0.0061 b=1.14
 e3 dimension: a=-0.0064 b=1.14

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:        98
Maximum peak integral for reflections I/sig<=    100 - raw:      5774 lp-corr:      8983
Maximum peak integral for reflections I/sig<=  10000 - raw:      5774 lp-corr:      8983
PROFFITPEAK - Finished at Mon Feb 19 09:38:20 2024
PROFFITMAIN - Started at Mon Feb 19 09:38:20 2024
OTKP changes: 391 2 2 2 
   No constraint
   UB - matrix:
       0.058702    0.090087    0.108867   (  0.000009    0.000007    0.000011 )
      -0.051916   -0.117545    0.048100   (  0.000008    0.000007    0.000010 )
       0.109691   -0.103881    0.039967   (  0.000007    0.000006    0.000008 )
   M - matrix:
       0.018173   -0.000004    0.008278   (  0.000002    0.000002    0.000002 )
      -0.000004    0.032724    0.000002   (  0.000002    0.000002    0.000002 )
       0.008278    0.000002    0.015763   (  0.000002    0.000002    0.000003 )
   Constraint
   UB - matrix:
       0.058702    0.090087    0.108867   (  0.000009    0.000007    0.000011 )
      -0.051916   -0.117545    0.048100   (  0.000008    0.000007    0.000010 )
       0.109691   -0.103881    0.039967   (  0.000007    0.000006    0.000008 )
   M - matrix:
       0.018178    0.000000    0.008275   (  0.000002    0.000000    0.000002 )
       0.000000    0.032723    0.000000   (  0.000000    0.000002    0.000000 )
       0.008275    0.000000    0.015759   (  0.000002    0.000000    0.000004 )
UB fit with 391 obs out of 391 (total:391,skipped:0) (100.00%)
    unit cell:
      13.1015(8)   8.5162(6) 14.0676(11)       
      90.011(6)  119.279(7)  89.987(5)   
      V = 1369.08(16) 
    unit cell:
      13.0987(14)   8.5167(2) 14.068(3)       
      90.0        119.27(2)   90.0      
      V = 1369.1(3) 
Run 1 has been already processed

*** 3D integration started - run 2 (iprocessrunproffitmain) ***

Discarded reflections (start of 2, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.10 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
UB fit with 169 obs out of 169 (total:169,skipped:0) (100.00%)
   UB - matrix:
       0.058729    0.090135    0.108846   (  0.000014    0.000018    0.000017 )
      -0.051881   -0.117540    0.048178   (  0.000009    0.000012    0.000011 )
       0.109705   -0.103821    0.039947   (  0.000009    0.000012    0.000011 )
   M - matrix:
       0.018176    0.000002    0.008275   (  0.000003    0.000003    0.000002 )
       0.000002    0.032719    0.000001   (  0.000003    0.000005    0.000003 )
       0.008275    0.000001    0.015764   (  0.000002    0.000003    0.000004 )
    unit cell:
      13.0989(11)   8.5169(8) 14.0652(16)       
      90.000(9)   119.266(10) 90.004(7)   
      V = 1368.9(2) 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
   No constraint
   UB - matrix:
       0.058738    0.090186    0.108865   (  0.000013    0.000017    0.000016 )
      -0.051858   -0.117613    0.048218   (  0.000009    0.000012    0.000012 )
       0.109747   -0.103787    0.039956   (  0.000009    0.000012    0.000011 )
   M - matrix:
       0.018184    0.000006    0.008279   (  0.000003    0.000003    0.000002 )
       0.000006    0.032738    0.000000   (  0.000003    0.000005    0.000003 )
       0.008279    0.000000    0.015773   (  0.000002    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058738    0.090186    0.108865   (  0.000013    0.000017    0.000016 )
      -0.051858   -0.117613    0.048218   (  0.000009    0.000012    0.000012 )
       0.109747   -0.103787    0.039956   (  0.000009    0.000012    0.000011 )
   M - matrix:
       0.018180    0.000000    0.008275   (  0.000002    0.000000    0.000004 )
       0.000000    0.032732    0.000000   (  0.000000    0.000003    0.000000 )
       0.008275    0.000000    0.015760   (  0.000004    0.000000    0.000007 )
UB fit with 169 obs out of 169 (total:169,skipped:0) (100.00%)
    unit cell:
      13.0961(11)   8.5144(8) 14.0612(16)       
      89.992(8)   119.266(10) 90.017(7)   
      V = 1367.8(2) 
    unit cell:
      13.0946(19)   8.5135(4) 14.064(4)       
      90.0        119.27(3)   90.0      
      V = 1367.8(5) 
Run 2 Omega scan: (64.500 - 112.000,95 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.773)
HKL list info: 760 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058738    0.090186    0.108865   (  0.000013    0.000017    0.000016 )
      -0.051858   -0.117613    0.048218   (  0.000009    0.000012    0.000012 )
       0.109747   -0.103787    0.039956   (  0.000009    0.000012    0.000011 )
   M - matrix:
       0.018184    0.000006    0.008279   (  0.000003    0.000003    0.000002 )
       0.000006    0.032738    0.000000   (  0.000003    0.000005    0.000003 )
       0.008279    0.000000    0.015773   (  0.000002    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058738    0.090186    0.108865   (  0.000013    0.000017    0.000016 )
      -0.051858   -0.117613    0.048218   (  0.000009    0.000012    0.000012 )
       0.109747   -0.103787    0.039956   (  0.000009    0.000012    0.000011 )
   M - matrix:
       0.018180    0.000000    0.008275   (  0.000002    0.000000    0.000004 )
       0.000000    0.032732    0.000000   (  0.000000    0.000003    0.000000 )
       0.008275    0.000000    0.015760   (  0.000004    0.000000    0.000007 )
UB fit with 169 obs out of 169 (total:169,skipped:0) (100.00%)
    unit cell:
      13.0961(11)   8.5144(8) 14.0612(16)       
      89.992(8)   119.266(10) 90.017(7)   
      V = 1367.8(2) 
    unit cell:
      13.0946(19)   8.5135(4) 14.064(4)       
      90.0        119.27(3)   90.0      
      V = 1367.8(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 169 obs out of 169 (total:169,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.058738    0.090186    0.108865   (  0.000013    0.000017    0.000016 )
      -0.051858   -0.117613    0.048218   (  0.000009    0.000012    0.000012 )
       0.109747   -0.103787    0.039956   (  0.000009    0.000012    0.000011 )
   M - matrix:
       0.018184    0.000006    0.008279   (  0.000003    0.000003    0.000002 )
       0.000006    0.032738    0.000000   (  0.000003    0.000005    0.000003 )
       0.008279    0.000000    0.015773   (  0.000002    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058738    0.090186    0.108865   (  0.000013    0.000017    0.000016 )
      -0.051858   -0.117613    0.048218   (  0.000009    0.000012    0.000012 )
       0.109747   -0.103787    0.039956   (  0.000009    0.000012    0.000011 )
   M - matrix:
       0.018180    0.000000    0.008275   (  0.000002    0.000000    0.000004 )
       0.000000    0.032732    0.000000   (  0.000000    0.000003    0.000000 )
       0.008275    0.000000    0.015760   (  0.000004    0.000000    0.000007 )
UB fit with 169 obs out of 169 (total:169,skipped:0) (100.00%)
    unit cell:
      13.0961(11)   8.5144(8) 14.0612(16)       
      89.992(8)   119.266(10) 90.017(7)   
      V = 1367.8(2) 
    unit cell:
      13.0946(19)   8.5135(4) 14.064(4)       
      90.0        119.27(3)   90.0      
      V = 1367.8(5) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.10 ka=   -125.32 ph=   -150.00
BACKGROUND INFO: Ranges
  - Red run list: start=88, end=182, width=0.500
  - Required frames: #=50, start=88, end=137,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_88.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_88.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_88.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=88, end=182, width=0.500
  - Required frames: #=50, start=138, end=187,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 2: 15 0
Discarded reflections (end of 2, iprocessrunproffitmain):
 15 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 2 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058692    0.089822    0.109001   (  0.000019    0.000016    0.000023 )
      -0.051928   -0.117824    0.048143   (  0.000015    0.000012    0.000017 )
       0.109681   -0.103933    0.039764   (  0.000018    0.000015    0.000021 )
   M - matrix:
       0.018171   -0.000009    0.008259   (  0.000005    0.000004    0.000004 )
      -0.000009    0.032752   -0.000015   (  0.000004    0.000005    0.000004 )
       0.008259   -0.000015    0.015780   (  0.000004    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058692    0.089822    0.109001   (  0.000019    0.000016    0.000023 )
      -0.051928   -0.117824    0.048143   (  0.000015    0.000012    0.000017 )
       0.109681   -0.103933    0.039764   (  0.000018    0.000015    0.000021 )
   M - matrix:
       0.018182    0.000000    0.008273   (  0.000003    0.000000    0.000004 )
       0.000000    0.032763    0.000000   (  0.000000    0.000003    0.000000 )
       0.008273    0.000000    0.015769   (  0.000004    0.000000    0.000008 )
UB fit with 391 obs out of 391 (total:391,skipped:0) (100.00%)
    unit cell:
      13.0910(18)   8.5125(12) 14.048(2)        
      89.970(12)  119.191(15)  89.996(11) 
      V = 1366.6(3) 
    unit cell:
      13.093(2)   8.5098(4) 14.059(5)       
      90.0      119.25(3)   90.0      
      V = 1366.6(5) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 15 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 15 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
1170 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:38:21 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (64.500 - 112.000,95 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.773)
4 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-14.0000 max=12349.0000
PROFFIT INFO: signal sum lp corr: min=-13.0245 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=115.0000 max=429.0000
PROFFIT INFO: num of signal pixels: min=144 max=548
PROFFIT INFO: Inet: min=-300.3244 max=738113.7500
PROFFIT INFO: sig(Inet): min=48.1783 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.20 max=110.12
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      317     572     619     633     650     721     844    1001    1152    1166    1166
Percent     27.2    49.1    53.1    54.3    55.7    61.8    72.4    85.8    98.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1170    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1170    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-     85366           116        169616.96          50.42     100.00
     85142-     31950           116         54050.15          30.47     100.00
     31662-     12662           116         21109.94          19.26     100.00
     12296-      3168           116          7106.40          10.58     100.00
      3160-       230           116          1304.92           3.75      59.48
       225-        75           116           125.76           0.69       0.00
        75-        49           116            63.71           0.40       0.00
        49-       -57           116           -19.15          -0.16       0.00
       -57-       -73           116           -64.74          -0.48       0.00
       -73-      -300           122          -104.03          -0.83       0.00
------------------------------------------------------------------------------------
    738114-      -300          1166         25188.17          11.35      45.71
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.39           116         49163.87          16.56       44.83
      1.39-      1.27           116         47056.28          15.09       46.55
      1.27-      1.18           116         33678.88          13.43       53.45
      1.18-      1.10           116         20305.27           8.39       36.21
      1.10-      1.04           116         25203.81          10.85       55.17
      1.03-      0.97           116         18684.32           8.87       38.79
      0.97-      0.92           116         21564.32          11.34       51.72
      0.92-      0.88           116         12027.59           7.93       37.93
      0.88-      0.84           116         12425.46           8.91       43.10
      0.84-      0.79           122         12431.73          12.05       49.18
------------------------------------------------------------------------------------
      1.78-      0.79          1166         25188.17          11.35       45.71
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:38:21 2024
Sorting 1166 observations
119 unique observations with >     7.00 F2/sig(F2)
1166 observations in 2 runs
Run #  start #  end #  total #
    1       1     138     138
    2      87     180     232
Total number of frames 232
Maximum number of 119 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1166 observations in 2 runs
Run #  start #  end #  total #
    1       0      69      70
    2      43      90     118
Total number of frames 118
461 observations >     7.00 F2/sig(F2)
461 observations in 2 runs
Run #  start #  end #  total #
    1       0      69      70
    2      44      90     117
Total number of frames 117
Frame #16 of 117 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 461 removed 223 = 238, unique = 117)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
238 observations in 2 runs
Run #  start #  end #  total #
    1       2      69      68
    2      44      87     112
Total number of frames 112
Frame #5 of 112 skipped from refinement
Frame #7 of 112 skipped from refinement
Frame #8 of 112 skipped from refinement
Frame #10 of 112 skipped from refinement
Frame #14 of 112 skipped from refinement
Frame #15 of 112 skipped from refinement
Frame #16 of 112 skipped from refinement
Frame #21 of 112 skipped from refinement
Frame #22 of 112 skipped from refinement
Frame #29 of 112 skipped from refinement
Frame #30 of 112 skipped from refinement
Frame #31 of 112 skipped from refinement
Frame #35 of 112 skipped from refinement
Frame #37 of 112 skipped from refinement
Frame #39 of 112 skipped from refinement
Frame #44 of 112 skipped from refinement
Frame #108 of 112 skipped from refinement
Frame #111 of 112 skipped from refinement
18 frames need to be skipped from refinement, because of missing redundant and/or observable data
117 unique data precomputed (should be 117)
117 unique data with 238 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 238 removed 0 = 238, unique = 117)
117 unique data precomputed (should be 117)
117 unique data with 238 observations
RMS deviation of equivalent data = 0.03153
Rint = 0.02432
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02432,  wR=   0.03175
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02118,  wR=   0.02900,  Acormin=0.987,  Acormax=1.014, Acor_av=0.999
 F test:    Probability=0.898, F=     1.264
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02107,  wR=   0.02891,  Acormin=0.986,  Acormax=1.016, Acor_av=0.999
 F test:    Probability=0.879, F=     1.244
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.01945,  wR=   0.02783,  Acormin=0.979,  Acormax=1.015, Acor_av=0.999
 F test:    Probability=0.956, F=     1.383
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01938,  wR=   0.02780,  Acormin=0.978,  Acormax=1.021, Acor_av=0.999
 F test:    Probability=0.000, F=     0.978
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01912,  wR=   0.02738,  Acormin=0.976,  Acormax=1.020, Acor_av=0.999
 F test:    Probability=0.000, F=     0.938
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01854,  wR=   0.02703,  Acormin=0.978,  Acormax=1.022, Acor_av=0.999
 F test:    Probability=0.000, F=     0.966
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01860,  wR=   0.02681,  Acormin=0.976,  Acormax=1.021, Acor_av=0.999
 F test:    Probability=0.000, F=     0.930
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01845,  wR=   0.02649,  Acormin=0.972,  Acormax=1.025, Acor_av=0.999
 F test:    Probability=0.000, F=     0.873
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01790,  wR=   0.02579,  Acormin=0.973,  Acormax=1.028, Acor_av=0.999
 F test:    Probability=0.000, F=     0.806
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.01800,  wR=   0.02582,  Acormin=0.973,  Acormax=1.029, Acor_av=0.999
 F test:    Probability=0.000, F=     0.840
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.01786,  wR=   0.02560,  Acormin=0.975,  Acormax=1.029, Acor_av=0.999
 F test:    Probability=0.000, F=     0.820
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.01740,  wR=   0.02515,  Acormin=0.971,  Acormax=1.027, Acor_av=0.999
 F test:    Probability=0.000, F=     0.782
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.01709,  wR=   0.02480,  Acormin=0.969,  Acormax=1.025, Acor_av=0.999
 F test:    Probability=0.000, F=     0.677
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01627,  wR=   0.02366,  Acormin=0.963,  Acormax=1.028, Acor_av=0.999
 F test:    Probability=0.000, F=     0.547

Final absorption model (ne=4, no=0):
   Rint=   0.01945, Acormin=0.979, Acormax=1.015, Acor_av=0.999

Combined refinement in use
Rint:    0.02610
There are 94 active scales (one needs to be fixed)
Refinement control: frame scale #50 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 107 pars with 5778 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03153
Using Levenberg-Marquardt:    0.00010
New wR=   0.02440
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02432 with corrections    0.01705
Rint for all data:        0.02610 with corrections    0.01886
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02440
Using Levenberg-Marquardt:    0.00001
New wR=   0.02443
Using Levenberg-Marquardt:    0.00010
New wR=   0.02443
Using Levenberg-Marquardt:    0.00100
New wR=   0.02443
Using Levenberg-Marquardt:    0.01000
New wR=   0.02442
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02432 with corrections    0.01706
Rint for all data:        0.02610 with corrections    0.01887
Final wR=   0.02442
Final frame scales: Min=  0.9585 Max=  1.0234
Final absorption correction factors: Amin=  0.9845 Amax=  1.0294
PROFFIT INFO: Inet (after scale3 abspack): min=-297.4635 max=746916.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=47.2736 max=6782.7378

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/181
1166 reflections read from tmp file
570 reflections are rejected (0 as outliers, 570 as groups of 1 refl)

Redundancy:             1      2      3+
Number of groups:       0    283     10

Initial Chi^2=   0.31113
Cycle 1, Chi^2=   0.93674
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.03946*<F2>)^2
Cycle 2, Chi^2=   0.99680
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.03269*<F2>)^2
Cycle 3, Chi^2=   0.99932
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.02988*<F2>)^2
Cycle 4, Chi^2=   0.99992
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.02843*<F2>)^2
Cycle 5, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.02767*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.02726*<F2>)^2
Cycle 7, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.02705*<F2>)^2
Cycle 8, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.02693*<F2>)^2
Cycle 9, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.02687*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.02687*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    746916-     85742           116        170173.11          32.90     100.00
     85152-     31880           116         54047.36          28.36     100.00
     31696-     12635           116         21132.13          22.22     100.00
     12393-      3164           116          7116.51          14.36     100.00
      3146-       226           116          1304.70           5.46      71.55
       223-        75           116           125.47           1.01       0.00
        75-        50           116            63.68           0.55       0.00
        50-       -58           116           -19.11          -0.18       0.00
       -58-       -72           116           -64.69          -0.53       0.00
       -72-      -297           122          -103.71          -0.82       0.00
------------------------------------------------------------------------------------
    746916-      -297          1166         25246.42          10.28      46.91
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.39           116         49643.75          11.49       44.83
      1.39-      1.27           116         47127.85          11.48       46.55
      1.27-      1.18           116         33892.09          12.02       54.31
      1.18-      1.10           116         20396.28           8.34       37.07
      1.10-      1.04           116         25129.08          10.89       57.76
      1.03-      0.97           116         18515.91           8.94       40.52
      0.97-      0.92           116         21642.93          11.08       55.17
      0.92-      0.88           116         11971.94           8.16       37.93
      0.88-      0.84           116         12432.54           8.81       44.83
      0.84-      0.79           122         12377.50          11.48       50.00
------------------------------------------------------------------------------------
      1.78-      0.79          1166         25246.42          10.28       46.91
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.39           116         49643.75          11.49       44.83
      1.78-      1.27           232         48385.80          11.48       45.69
      1.78-      1.18           348         43554.56          11.66       48.56
      1.78-      1.10           464         37764.99          10.83       45.69
      1.78-      1.04           580         35237.81          10.84       48.10
      1.78-      0.97           696         32450.83          10.53       46.84
      1.78-      0.92           812         30906.84          10.61       48.03
      1.78-      0.88           928         28539.98          10.30       46.77
      1.78-      0.84          1044         26750.26          10.13       46.55
      1.78-      0.79          1166         25246.42          10.28       46.91
------------------------------------------------------------------------------------
      1.78-      0.79          1166         25246.42          10.28       46.91
 
Scale applied to data: s=1.000000 (maximum obs:746916.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.019; Rsigma      0.036:  data 1166  -> merged 863
With outlier rejection (X-ray)...
Rint      0.019; Rsigma      0.036:  data 1165  -> merged 863
Rejected total: 1, method kkm 1, method Blessing 0

Completeness
direct cell (a, b, c) = (13.093, 8.510, 14.059), (alpha, beta, gamma) = (90.000, 119.249, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791927, 1.779303


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.06 -    1.86        0      262     0.00     0.00        0
   1.86 -    1.45       66      262     1.05    25.19       69
   1.45 -    1.27      117      262     1.42    44.66      166
   1.27 -    1.15      107      262     1.48    40.84      158
   1.15 -    1.06       92      262     1.54    35.11      142
   1.06 -    1.00       90      262     1.23    34.35      111
   1.00 -    0.95       64      262     1.28    24.43       82
   0.95 -    0.91       86      262     1.49    32.82      128
   0.90 -    0.87       77      262     1.38    29.39      106
   0.87 -    0.84       74      270     1.35    27.41      100
 ---------------------------------------------------------------
  14.06 -    0.84      773     2628     1.37    29.41     1062
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:38:21 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.091026   8.512505  14.047843  89.9701 119.1909  89.9957 

    1165 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =   10.26



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    583    578    579    581    870    776    782   1165


N (int>3sigma) =      0    274    274      0    265    274    358    367    546


Mean intensity =    0.0   28.1   28.3    0.0   22.6   18.8   26.4   25.4   25.2


Mean int/sigma =    0.0   10.9   11.0    0.0    9.7    7.3   10.3   10.3   10.3

Lattice type: C chosen          Volume:      1366.64

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.807    7.808   12.982  101.43   99.13  113.93 

Niggli form:     a.a =    60.955      b.b =    60.964      c.c =   168.543
                 b.c =   -20.087      a.c =   -16.078      a.b =   -24.728 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.064    MONOCLINIC C-lattice R(int) = 0.017 [   149] Vol =   1366.6
Cell:   13.091   8.513  14.048   89.97  119.19   90.00    Volume:      1366.64
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   133] Vol =    683.3
Cell:    7.807   7.808  12.982  101.43   99.13  113.93    Volume:       683.32
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    583    578    579    581    870    776    782   1165


N (int>3sigma) =      0    274    274      0    265    274    358    367    546


Mean intensity =    0.0   28.1   28.3    0.0   22.6   18.8   26.4   25.4   25.2


Mean int/sigma =    0.0   10.9   11.0    0.0    9.7    7.3   10.3   10.3   10.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.996 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     1
 N I>3s    8     0
 <I>    44.9   0.2
 <I/s>  26.8   2.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.017      133        13.091 8.513 14.048  89.97 119.19 90.00
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.017      133        23.412 8.513 13.091  90.00 148.41 89.98
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.017      133        14.048 8.513 23.412  89.98 150.78 90.03
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.017      149        13.091 8.513 14.048  89.97 119.19 90.00
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      149        23.412 8.513 13.091  90.00 148.41 89.98
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.017      149        14.048 8.513 23.412  89.98 150.78 90.03
           C2 (be=119)     5     A     Y     Y     Y     Y     1965     249    0.017      149        13.091 8.513 14.048  89.97 119.19 90.00
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.017      149        23.412 8.513 13.091  90.00 148.41 89.98
           I2 (be=151)     5     A     Y     Y     Y     Y     1965     249    0.017      149        14.048 8.513 23.412  89.98 150.78 90.03
           Cm (be=119)     8     A     N     ?     Y     Y      132     137    0.017      133        13.091 8.513 14.048  89.97 119.19 90.00
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.017      133        23.412 8.513 13.091  90.00 148.41 89.98
           Im (be=151)     8     A     N     ?     Y     Y      132     137    0.017      133        14.048 8.513 23.412  89.98 150.78 90.03
         C2/m (be=119)    12     C     N     N     N     N     1190    2274    0.017      149        13.091 8.513 14.048  89.97 119.19 90.00
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.017      149        23.412 8.513 13.091  90.00 148.41 89.98
         I2/m (be=151)    12     C     N     N     N     N     1190    2274    0.017      149        14.048 8.513 23.412  89.98 150.78 90.03
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.091026   8.512505  14.047843  89.9701 119.1909  89.9957
ZERR    4.00   0.001761   0.001223   0.002187   0.0121   0.0150   0.0113
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    746916-    83104      120      120       86    1.4    167273.90    32.81    0.012    0.011
     79281-    30988      115      114       86    1.3     52503.62    28.15    0.021    0.021
     30943-    11820      121      121       86    1.4     20273.38    21.95    0.033    0.033
     11716-     3001      114      114       86    1.3      6573.79    13.77    0.061    0.061
      2931-      212      109      109       86    1.3      1215.98     5.25    0.107    0.107
       210-       71      119      119       86    1.4       110.69     0.88    0.483    0.526
        71-       23      114      114       86    1.3        52.62     0.46    0.790    1.488
        23-      -48      144      144       86    1.7       -10.70    -0.11    0.983    9.385
       -49-      -70      102      102       86    1.2       -61.36    -0.52    0.174    0.168
       -70-     -219      108      108       89    1.2       -98.42    -0.77    0.342    0.370
-------------------------------------------------------------------------------------------
    746916-     -219     1166     1165      863    1.3     25230.95    10.26    0.019    0.018
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.41       96       96       86             1.1     51233.57    12.58    0.006    0.006     0.032
1.41-1.28      122      122       86             1.4     44110.91    10.11    0.014    0.014     0.032
1.28-1.18      129      129       86             1.5     36986.16    12.31    0.017    0.017     0.035
1.18-1.10      129      129       86             1.5     23825.34     9.18    0.016    0.016     0.038
1.10-1.03      120      120       86             1.4     22224.48    10.21    0.026    0.026     0.040
1.03-0.96      112      112       86             1.3     17953.20     8.87    0.029    0.029     0.041
0.96-0.91      119      119       86             1.4     21961.82    11.13    0.022    0.022     0.038
0.91-0.87      123      123       86             1.4      9507.01     7.80    0.034    0.036     0.046
0.87-0.84      113      113       86             1.3     14270.05    10.14    0.018    0.018     0.039
0.84-0.79      103      102       89             1.1     11533.21    10.67    0.023    0.023     0.040
------------------------------------------------------------------------------------------------------
 inf-0.79     1166     1165      863             1.3     25230.95    10.26    0.019    0.018     0.036
 inf-0.84     1062     1062      773             1.4     26570.41    10.23    0.018    0.018     0.036
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.41       96      573       86   15.0      1.1     51233.57    14.06    0.006    0.022
1.41-1.28      122      187       86   46.0      1.4     44110.91    12.37    0.014    0.024
1.28-1.18      129      203       86   42.4      1.5     36986.16    15.91    0.017    0.026
1.18-1.10      129      227       86   37.9      1.5     23825.34    11.57    0.016    0.027
1.10-1.03      120      243       86   35.4      1.4     22224.48    12.95    0.026    0.029
1.03-0.96      112      308       86   27.9      1.3     17953.20    10.55    0.029    0.031
0.96-0.91      119      285       86   30.2      1.4     21961.82    14.17    0.022    0.025
0.91-0.87      123      279       86   30.8      1.4      9507.01     9.80    0.034    0.034
0.87-0.84      113      302       86   28.5      1.3     14270.05    11.69    0.018    0.027
0.84-0.79      102      462       89   19.3      1.1     11533.21    12.19    0.023    0.027
--------------------------------------------------------------------------------------------
 inf-0.79     1165     3092      863   27.9      1.3     25230.95    12.53    0.019    0.026
 inf-0.84     1062     2628      773   29.4      1.4     26570.41    12.57    0.018    0.026
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.058692    0.089822    0.109001   (  0.000019    0.000016    0.000023 )
      -0.051928   -0.117824    0.048143   (  0.000015    0.000012    0.000017 )
       0.109681   -0.103933    0.039764   (  0.000018    0.000015    0.000021 )
   M - matrix:
       0.018171   -0.000009    0.008259   (  0.000005    0.000004    0.000004 )
      -0.000009    0.032752   -0.000015   (  0.000004    0.000005    0.000004 )
       0.008259   -0.000015    0.015780   (  0.000004    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058692    0.089822    0.109001   (  0.000019    0.000016    0.000023 )
      -0.051928   -0.117824    0.048143   (  0.000015    0.000012    0.000017 )
       0.109681   -0.103933    0.039764   (  0.000018    0.000015    0.000021 )
   M - matrix:
       0.018182    0.000000    0.008273   (  0.000003    0.000000    0.000004 )
       0.000000    0.032763    0.000000   (  0.000000    0.000003    0.000000 )
       0.008273    0.000000    0.015769   (  0.000004    0.000000    0.000008 )
    unit cell:
      13.0910(18)   8.5125(12) 14.048(2)        
      89.970(12)  119.191(15)  89.996(11) 
      V = 1366.6(3) 
    unit cell:
      13.093(2)   8.5098(4) 14.059(5)       
      90.0      119.25(3)   90.0      
      V = 1366.6(5) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (64.500 - 112.000,95 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.773)
PROFFIT INFO: signal sum: min=-14.0000 max=12349.0000
PROFFIT INFO: signal sum lp corr: min=-13.0245 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=115.0000 max=429.0000
PROFFIT INFO: num of signal pixels: min=144 max=548
PROFFIT INFO: Inet: min=-156.8567 max=738113.7500
PROFFIT INFO: sig(Inet): min=75.5694 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.08 max=110.12
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      325     593     659     687     721     863    1109    1423    1725    1753    1753
Percent     18.5    33.8    37.6    39.2    41.1    49.2    63.3    81.2    98.4   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1170    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1170    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-    138641            58        230884.11          59.14     100.00
    136151-     85366            58        108349.82          41.69     100.00
     85142-     53168            58         66756.94          33.59     100.00
     52399-     31950            58         41343.36          27.35     100.00
     31662-     21695            58         26009.11          21.63     100.00
     21685-     12662            58         16210.78          16.88     100.00
     12296-      6622            58          9586.50          12.44     100.00
      6593-      3168            58          4626.31           8.71     100.00
      3160-      1125            58          2100.66           5.43     100.00
      1113-      -157            65           398.13           1.60      16.92
------------------------------------------------------------------------------------
    738114-      -157           587         50027.59          22.59      90.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.39            58         98330.74          33.24       89.66
      1.38-      1.26            58         99803.78          31.52       96.55
      1.26-      1.18            58         54000.76          22.41       94.83
      1.18-      1.10            58         54792.59          22.66       93.10
      1.10-      1.05            58         43496.70          18.47       91.38
      1.05-      0.97            58         37708.39          18.37       84.48
      0.97-      0.92            58         35177.97          18.97       86.21
      0.92-      0.88            58         32524.03          20.22       96.55
      0.88-      0.84            58         25488.35          18.25       86.21
      0.84-      0.79            65         22299.18          21.90       89.23
------------------------------------------------------------------------------------
      1.78-      0.79           587         50027.59          22.59       90.80
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:38:22 2024
Sorting 587 observations
118 unique observations with >     7.00 F2/sig(F2)
587 observations in 2 runs
Run #  start #  end #  total #
    1       1     138     138
    2      88     180     231
Total number of frames 231
Maximum number of 118 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
587 observations in 2 runs
Run #  start #  end #  total #
    1       0      69      70
    2      44      90     117
Total number of frames 117
461 observations >     7.00 F2/sig(F2)
461 observations in 2 runs
Run #  start #  end #  total #
    1       0      69      70
    2      44      90     117
Total number of frames 117
Frame #16 of 117 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 461 removed 223 = 238, unique = 117)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
238 observations in 2 runs
Run #  start #  end #  total #
    1       2      69      68
    2      44      87     112
Total number of frames 112
Frame #5 of 112 skipped from refinement
Frame #7 of 112 skipped from refinement
Frame #8 of 112 skipped from refinement
Frame #10 of 112 skipped from refinement
Frame #14 of 112 skipped from refinement
Frame #15 of 112 skipped from refinement
Frame #16 of 112 skipped from refinement
Frame #21 of 112 skipped from refinement
Frame #22 of 112 skipped from refinement
Frame #29 of 112 skipped from refinement
Frame #30 of 112 skipped from refinement
Frame #31 of 112 skipped from refinement
Frame #35 of 112 skipped from refinement
Frame #37 of 112 skipped from refinement
Frame #39 of 112 skipped from refinement
Frame #44 of 112 skipped from refinement
Frame #108 of 112 skipped from refinement
Frame #111 of 112 skipped from refinement
18 frames need to be skipped from refinement, because of missing redundant and/or observable data
117 unique data precomputed (should be 117)
117 unique data with 238 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 238 removed 0 = 238, unique = 117)
117 unique data precomputed (should be 117)
117 unique data with 238 observations
RMS deviation of equivalent data = 0.03153
Rint = 0.02432
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02432,  wR=   0.03175
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02118,  wR=   0.02900,  Acormin=0.987,  Acormax=1.014, Acor_av=0.999
 F test:    Probability=0.898, F=     1.264
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02107,  wR=   0.02891,  Acormin=0.986,  Acormax=1.016, Acor_av=0.999
 F test:    Probability=0.879, F=     1.244
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.01945,  wR=   0.02783,  Acormin=0.979,  Acormax=1.015, Acor_av=0.999
 F test:    Probability=0.956, F=     1.383
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01938,  wR=   0.02780,  Acormin=0.978,  Acormax=1.021, Acor_av=0.999
 F test:    Probability=0.000, F=     0.978
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01912,  wR=   0.02738,  Acormin=0.976,  Acormax=1.020, Acor_av=0.999
 F test:    Probability=0.000, F=     0.938
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01854,  wR=   0.02703,  Acormin=0.978,  Acormax=1.022, Acor_av=0.999
 F test:    Probability=0.000, F=     0.966
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01860,  wR=   0.02681,  Acormin=0.976,  Acormax=1.021, Acor_av=0.999
 F test:    Probability=0.000, F=     0.930
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01845,  wR=   0.02649,  Acormin=0.972,  Acormax=1.025, Acor_av=0.999
 F test:    Probability=0.000, F=     0.873
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01790,  wR=   0.02579,  Acormin=0.973,  Acormax=1.028, Acor_av=0.999
 F test:    Probability=0.000, F=     0.806
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.01800,  wR=   0.02582,  Acormin=0.973,  Acormax=1.029, Acor_av=0.999
 F test:    Probability=0.000, F=     0.840
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.01786,  wR=   0.02560,  Acormin=0.975,  Acormax=1.029, Acor_av=0.999
 F test:    Probability=0.000, F=     0.820
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.01740,  wR=   0.02515,  Acormin=0.971,  Acormax=1.027, Acor_av=0.999
 F test:    Probability=0.000, F=     0.782
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.01709,  wR=   0.02480,  Acormin=0.969,  Acormax=1.025, Acor_av=0.999
 F test:    Probability=0.000, F=     0.677
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01627,  wR=   0.02366,  Acormin=0.963,  Acormax=1.028, Acor_av=0.999
 F test:    Probability=0.000, F=     0.547

Final absorption model (ne=4, no=0):
   Rint=   0.01945, Acormin=0.979, Acormax=1.015, Acor_av=0.999

Combined refinement in use
Rint:    0.02495
There are 94 active scales (one needs to be fixed)
Refinement control: frame scale #50 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 107 pars with 5778 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03153
Using Levenberg-Marquardt:    0.00010
New wR=   0.02461
There are 14 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02432 with corrections    0.01724
Rint for all data:        0.02495 with corrections    0.01788
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02461
Using Levenberg-Marquardt:    0.00001
New wR=   0.02464
Using Levenberg-Marquardt:    0.00010
New wR=   0.02464
Using Levenberg-Marquardt:    0.00100
New wR=   0.02464
Using Levenberg-Marquardt:    0.01000
New wR=   0.02463
There are 14 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02432 with corrections    0.01725
Rint for all data:        0.02495 with corrections    0.01789
Final wR=   0.02463
Final frame scales: Min=  0.9589 Max=  1.0244
Final absorption correction factors: Amin=  0.9871 Amax=  1.0235
PROFFIT INFO: Inet (after scale3 abspack): min=-157.9288 max=745643.3125
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=76.0859 max=6771.1768

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/181
587 reflections read from tmp file
292 reflections are rejected (0 as outliers, 292 as groups of 1 refl)

Redundancy:             1      2      3+
Number of groups:       0    140      5

Initial Chi^2=   0.30843
Cycle 1, Chi^2=   0.93594
Current error model SIG(F2)^2 =   0.84*(I_RAW + I_BACK)+(0.02039*<F2>)^2
Cycle 2, Chi^2=   0.99653
Current error model SIG(F2)^2 =   0.94*(I_RAW + I_BACK)+(0.01021*<F2>)^2
Cycle 3, Chi^2=   0.99980
Current error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.00478*<F2>)^2
Negative value encountered! Resetting parameters to initial values...
Cycle 4, Chi^2=   0.99252
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 5, Chi^2=   1.00000
Current error model SIG(F2)^2 =   1.00*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   1.00*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    745643-    138308            58        231997.24          57.93     100.00
    137338-     85519            58        108227.96          41.21     100.00
     85239-     53049            58         66830.11          32.91     100.00
     52411-     31818            58         41244.94          26.83     100.00
     31692-     21863            58         25957.41          21.09     100.00
     21694-     12619            58         16299.80          16.59     100.00
     12400-      6532            58          9617.53          12.31     100.00
      6500-      3158            58          4613.03           8.63     100.00
      3143-      1118            58          2100.77           5.32     100.00
      1097-      -158            65           395.85           1.60      13.85
------------------------------------------------------------------------------------
    745643-      -158           587         50128.24          22.19      90.46
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.39            58         99269.35          32.61       87.93
      1.38-      1.26            58         99987.38          30.81       96.55
      1.26-      1.18            58         54276.30          21.92       94.83
      1.18-      1.10            58         55163.90          22.33       93.10
      1.10-      1.05            58         43157.51          18.20       91.38
      1.05-      0.97            58         37375.10          18.11       84.48
      0.97-      0.92            58         35253.60          18.62       86.21
      0.92-      0.88            58         32479.19          19.92       96.55
      0.88-      0.84            58         25468.32          17.97       86.21
      0.84-      0.79            65         22220.02          21.52       87.69
------------------------------------------------------------------------------------
      1.78-      0.79           587         50128.24          22.19       90.46
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.39            58         99269.35          32.61       87.93
      1.78-      1.26           116         99628.37          31.71       92.24
      1.78-      1.18           174         84511.01          28.45       93.10
      1.78-      1.10           232         77174.23          26.92       93.10
      1.78-      1.05           290         70370.89          25.17       92.76
      1.78-      0.97           348         64871.59          24.00       91.38
      1.78-      0.92           406         60640.45          23.23       90.64
      1.78-      0.88           464         57120.29          22.81       91.38
      1.78-      0.84           522         53603.41          22.28       90.80
      1.78-      0.79           587         50128.24          22.19       90.46
------------------------------------------------------------------------------------
      1.78-      0.79           587         50128.24          22.19       90.46
 
Scale applied to data: s=1.000000 (maximum obs:745643.313,used system gain:1.0)!

Without outlier rejection...
Rint      0.018; Rsigma      0.028:  data 587  -> merged 437
With outlier rejection (X-ray)...
Rint      0.017; Rsigma      0.028:  data 585  -> merged 437
Rejected total: 2, method kkm 2, method Blessing 0

Completeness
direct cell (a, b, c) = (13.093, 8.510, 14.059), (alpha, beta, gamma) = (90.000, 119.249, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791927, 1.779303


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.06 -    1.86        1      131     2.00     0.76        2
   1.86 -    1.46       31      131     1.06    23.66       33
   1.45 -    1.27       60      131     1.35    45.80       81
   1.27 -    1.15       55      131     1.47    41.98       81
   1.15 -    1.06       51      131     1.57    38.93       80
   1.06 -    1.00       40      131     1.23    30.53       49
   1.00 -    0.95       37      131     1.22    28.24       45
   0.95 -    0.91       40      131     1.48    30.53       59
   0.91 -    0.87       38      131     1.42    29.01       54
   0.87 -    0.84       41      139     1.24    29.50       51
 ---------------------------------------------------------------
  14.06 -    0.84      394     1318     1.36    29.89      535
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:38:21 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.091026   8.512505  14.047843  89.9701 119.1909  89.9957 

    1165 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =   10.26



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    583    578    579    581    870    776    782   1165


N (int>3sigma) =      0    274    274      0    265    274    358    367    546


Mean intensity =    0.0   28.1   28.3    0.0   22.6   18.8   26.4   25.4   25.2


Mean int/sigma =    0.0   10.9   11.0    0.0    9.7    7.3   10.3   10.3   10.3

Lattice type: C chosen          Volume:      1366.64

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.807    7.808   12.982  101.43   99.13  113.93 

Niggli form:     a.a =    60.955      b.b =    60.964      c.c =   168.543
                 b.c =   -20.087      a.c =   -16.078      a.b =   -24.728 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.064    MONOCLINIC C-lattice R(int) = 0.017 [   149] Vol =   1366.6
Cell:   13.091   8.513  14.048   89.97  119.19   90.00    Volume:      1366.64
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   133] Vol =    683.3
Cell:    7.807   7.808  12.982  101.43   99.13  113.93    Volume:       683.32
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    583    578    579    581    870    776    782   1165


N (int>3sigma) =      0    274    274      0    265    274    358    367    546


Mean intensity =    0.0   28.1   28.3    0.0   22.6   18.8   26.4   25.4   25.2


Mean int/sigma =    0.0   10.9   11.0    0.0    9.7    7.3   10.3   10.3   10.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.996 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         8     1
 N I>3s    8     0
 <I>    44.9   0.2
 <I/s>  26.8   2.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.017      133        13.091 8.513 14.048  89.97 119.19 90.00
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.017      133        23.412 8.513 13.091  90.00 148.41 89.98
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.017      133        14.048 8.513 23.412  89.98 150.78 90.03
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.017      149        13.091 8.513 14.048  89.97 119.19 90.00
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      149        23.412 8.513 13.091  90.00 148.41 89.98
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.017      149        14.048 8.513 23.412  89.98 150.78 90.03
           C2 (be=119)     5     A     Y     Y     Y     Y     1965     249    0.017      149        13.091 8.513 14.048  89.97 119.19 90.00
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.017      149        23.412 8.513 13.091  90.00 148.41 89.98
           I2 (be=151)     5     A     Y     Y     Y     Y     1965     249    0.017      149        14.048 8.513 23.412  89.98 150.78 90.03
           Cm (be=119)     8     A     N     ?     Y     Y      132     137    0.017      133        13.091 8.513 14.048  89.97 119.19 90.00
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.017      133        23.412 8.513 13.091  90.00 148.41 89.98
           Im (be=151)     8     A     N     ?     Y     Y      132     137    0.017      133        14.048 8.513 23.412  89.98 150.78 90.03
         C2/m (be=119)    12     C     N     N     N     N     1190    2274    0.017      149        13.091 8.513 14.048  89.97 119.19 90.00
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.017      149        23.412 8.513 13.091  90.00 148.41 89.98
         I2/m (be=151)    12     C     N     N     N     N     1190    2274    0.017      149        14.048 8.513 23.412  89.98 150.78 90.03
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.091026   8.512505  14.047843  89.9701 119.1909  89.9957
ZERR    4.00   0.001761   0.001223   0.002187   0.0121   0.0150   0.0113
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    745643-   145143       55       55       43    1.3    237024.13    58.69    0.009    0.009
    140345-    83138       65       64       43    1.5    108164.75    40.88    0.013    0.013
     79367-    50499       58       58       43    1.3     64599.61    32.44    0.020    0.020
     50466-    30955       57       56       43    1.3     39949.13    26.37    0.024    0.024
     30942-    21480       58       58       43    1.3     25475.27    21.17    0.031    0.031
     21132-    11828       63       63       43    1.5     15479.58    16.07    0.036    0.036
     11743-     6050       56       56       43    1.3      8955.74    11.72    0.058    0.058
      5898-     2998       58       58       43    1.3      4271.67     8.23    0.067    0.069
      2925-     1026       57       57       43    1.3      1917.00     5.07    0.094    0.094
       969-     -140       60       60       50    1.2       344.80     1.43    0.187    0.185
-------------------------------------------------------------------------------------------
    745643-     -140      587      585      437    1.3     50042.42    22.14    0.017    0.017
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.42       50       50       43             1.2     90008.47    31.58    0.005    0.005     0.020
1.42-1.28       56       56       43             1.3    108809.61    32.03    0.014    0.014     0.020
1.28-1.19       69       69       43             1.6     61482.15    23.49    0.015    0.015     0.028
1.19-1.09       60       60       43             1.4     55275.30    22.09    0.016    0.016     0.032
1.09-1.03       64       64       43             1.5     38798.71    17.05    0.024    0.024     0.035
1.03-0.96       54       54       43             1.3     40176.16    19.24    0.027    0.027     0.036
0.96-0.92       58       57       43             1.3     31462.51    17.92    0.018    0.018     0.038
0.92-0.87       63       63       43             1.5     29950.14    18.53    0.024    0.024     0.036
0.87-0.84       52       52       43             1.2     27291.79    19.23    0.013    0.013     0.032
0.84-0.79       61       60       50             1.2     22837.36    21.90    0.025    0.025     0.033
------------------------------------------------------------------------------------------------------
 inf-0.79      587      585      437             1.3     50042.42    22.14    0.017    0.017     0.028
 inf-0.84      534      533      393             1.4     52716.88    22.15    0.017    0.017     0.028
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.42       50      284       43   15.1      1.2     90008.47    35.42    0.005    0.016
1.42-1.28       56       93       43   46.2      1.3    108809.61    37.98    0.014    0.017
1.28-1.19       69       95       43   45.3      1.6     61482.15    30.18    0.015    0.022
1.19-1.09       60      118       43   36.4      1.4     55275.30    27.93    0.016    0.023
1.09-1.03       64      118       43   36.4      1.5     38798.71    21.76    0.024    0.027
1.03-0.96       54      157       43   27.4      1.3     40176.16    22.44    0.027    0.028
0.96-0.92       57      119       43   36.1      1.3     31462.51    22.04    0.018    0.024
0.92-0.87       63      159       43   27.0      1.5     29950.14    23.65    0.024    0.025
0.87-0.84       52      127       43   33.9      1.2     27291.79    22.25    0.013    0.020
0.84-0.79       60      258       50   19.4      1.2     22837.36    25.03    0.025    0.024
--------------------------------------------------------------------------------------------
 inf-0.79      585     1546      437   28.3      1.3     50042.42    26.78    0.017    0.022
 inf-0.84      533     1313      393   29.9      1.4     52716.88    26.94    0.017    0.022
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:38:24 2024)
ID: 15908; threads 113; handles 6800; mem 846680.00 (6932908.00)kB; time: 12w 4d 20h 41m 32s

MEMORY INFO: Memory PF:20551.0, Ph:12220.0, V:6770.0;  
MEMORY INFO: Process info - Handles: 6801, Memory: PF:826.8,peak PF: 1472.8, WS: 601.5, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20553.0, Ph:12220.0, V:6772.0;  
MEMORY INFO: Process info - Handles: 6801, Memory: PF:828.6,peak PF: 1472.8, WS: 603.3, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:38:24 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000019    0.000016    0.000023 )
      -0.051560   -0.116815    0.048314   (  0.000015    0.000012    0.000017 )
       0.110636   -0.104034    0.040459   (  0.000018    0.000015    0.000021 )
     13.06178 (    0.00176 )     8.54340 (    0.00123 )    14.10224 (    0.00220 )
     89.93928 (    0.01217 )   119.45447 (    0.01506 )    89.58629 (    0.01130 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:38:24 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000019    0.000016    0.000023 )
      -0.051560   -0.116815    0.048314   (  0.000015    0.000012    0.000017 )
       0.110636   -0.104034    0.040459   (  0.000018    0.000015    0.000021 )
   M - matrix:
       0.018171   -0.000009    0.008259   (  0.000005    0.000004    0.000004 )
      -0.000009    0.032752   -0.000015   (  0.000004    0.000005    0.000004 )
       0.008259   -0.000015    0.015780   (  0.000004    0.000004    0.000006 )
    unit cell:
      13.0618(18)   8.5434(12) 14.102(2)        
      89.939(12)  119.454(15)  89.586(11) 
      V = 1370.2(3) 
    unit cell:
      13.093(2)   8.5098(4) 14.059(5)       
      90.0      119.25(3)   90.0      
      V = 1366.6(5) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=48, end=97,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_48.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_48.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_48.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=98, end=147,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_98.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_98.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_98.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=148, end=197,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
PROFFITPEAK info: 266 peaks in the peak location table
UB fit with 124 obs out of 145 (total:145,skipped:0) (85.52%)
   UB - matrix:
       0.059010    0.089876    0.108130   (  0.000066    0.000085    0.000092 )
      -0.051153   -0.117959    0.048260   (  0.000064    0.000084    0.000090 )
       0.109657   -0.103697    0.039470   (  0.000049    0.000063    0.000068 )
   M - matrix:
       0.018123   -0.000034    0.008240   (  0.000015    0.000014    0.000013 )
      -0.000034    0.032745   -0.000067   (  0.000014    0.000028    0.000018 )
       0.008240   -0.000067    0.015579   (  0.000013    0.000018    0.000022 )
    unit cell:
      13.131(7)   8.514(5) 14.163(10)       
      89.85(5)  119.37(6)  90.01(4)   
      V = 1380(1) 
UB fit with 124 obs out of 145 (total:145,skipped:0) (85.52%)
   UB - matrix:
       0.059010    0.089876    0.108130   (  0.000066    0.000085    0.000092 )
      -0.051153   -0.117959    0.048260   (  0.000064    0.000084    0.000090 )
       0.109657   -0.103697    0.039470   (  0.000049    0.000063    0.000068 )
   M - matrix:
       0.018123   -0.000034    0.008240   (  0.000015    0.000014    0.000013 )
      -0.000034    0.032745   -0.000067   (  0.000014    0.000028    0.000018 )
       0.008240   -0.000067    0.015579   (  0.000013    0.000018    0.000022 )
    unit cell:
      13.131(7)   8.514(5) 14.163(10)       
      89.85(5)  119.37(6)  90.01(4)   
      V = 1380(1) 
OTKP changes: 92 1 1 1 
OTKP changes: 92 1 1 1 
   No constraint
   UB - matrix:
       0.058626    0.090318    0.108778   (  0.000050    0.000066    0.000071 )
      -0.051878   -0.117836    0.048387   (  0.000035    0.000047    0.000050 )
       0.109801   -0.103790    0.040191   (  0.000044    0.000058    0.000063 )
   M - matrix:
       0.018185    0.000012    0.008280   (  0.000012    0.000011    0.000010 )
       0.000012    0.032815   -0.000048   (  0.000011    0.000020    0.000013 )
       0.008280   -0.000048    0.015789   (  0.000010    0.000013    0.000017 )
   Constraint
   UB - matrix:
       0.058626    0.090318    0.108778   (  0.000050    0.000066    0.000071 )
      -0.051878   -0.117836    0.048387   (  0.000035    0.000047    0.000050 )
       0.109801   -0.103790    0.040191   (  0.000044    0.000058    0.000063 )
   M - matrix:
       0.018179    0.000000    0.008298   (  0.000012    0.000000    0.000017 )
       0.000000    0.032757    0.000000   (  0.000000    0.000014    0.000000 )
       0.008298    0.000000    0.015791   (  0.000017    0.000000    0.000032 )
UB fit with 145 obs out of 145 (total:145,skipped:0) (100.00%)
    unit cell:
      13.094(5)   8.504(4) 14.052(7)       
      89.84(4)  119.25(4)  90.10(3)  
      V = 1365(1) 
    unit cell:
      13.098(9)   8.5071(18) 14.05(2)       
      90.0      119.32(14)   90.0     
      V = 1365(2) 
UB fit with 145 obs out of 145 (total:145,skipped:0) (100.00%)
   UB - matrix:
       0.058626    0.090318    0.108778   (  0.000050    0.000066    0.000071 )
      -0.051878   -0.117836    0.048387   (  0.000035    0.000047    0.000050 )
       0.109801   -0.103790    0.040191   (  0.000044    0.000058    0.000063 )
   M - matrix:
       0.018185    0.000012    0.008280   (  0.000012    0.000011    0.000010 )
       0.000012    0.032815   -0.000048   (  0.000011    0.000020    0.000013 )
       0.008280   -0.000048    0.015789   (  0.000010    0.000013    0.000017 )
    unit cell:
      13.094(5)   8.504(4) 14.052(7)       
      89.84(4)  119.25(4)  90.10(3)  
      V = 1365(1) 
OTKP changes: 92 1 1 1 
OTKP changes: 92 1 1 1 
   No constraint
   UB - matrix:
       0.058626    0.090319    0.108779   (  0.000050    0.000066    0.000071 )
      -0.051879   -0.117836    0.048387   (  0.000035    0.000047    0.000050 )
       0.109802   -0.103790    0.040192   (  0.000044    0.000058    0.000063 )
   M - matrix:
       0.018185    0.000012    0.008280   (  0.000012    0.000011    0.000010 )
       0.000012    0.032815   -0.000048   (  0.000011    0.000020    0.000013 )
       0.008280   -0.000048    0.015790   (  0.000010    0.000013    0.000017 )
   Constraint
   UB - matrix:
       0.058626    0.090319    0.108779   (  0.000050    0.000066    0.000071 )
      -0.051879   -0.117836    0.048387   (  0.000035    0.000047    0.000050 )
       0.109802   -0.103790    0.040192   (  0.000044    0.000058    0.000063 )
   M - matrix:
       0.018179    0.000000    0.008298   (  0.000012    0.000000    0.000017 )
       0.000000    0.032757    0.000000   (  0.000000    0.000014    0.000000 )
       0.008298    0.000000    0.015791   (  0.000017    0.000000    0.000032 )
UB fit with 145 obs out of 145 (total:145,skipped:0) (100.00%)
    unit cell:
      13.094(5)   8.504(4) 14.052(7)       
      89.84(4)  119.25(4)  90.10(3)  
      V = 1365(1) 
    unit cell:
      13.098(9)   8.5071(18) 14.05(2)       
      90.0      119.32(14)   90.0     
      V = 1365(2) 
145 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Run 2 Omega scan: (44.500 - 112.000,135 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.665)
HKL list info: 1016 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058626    0.090319    0.108779   (  0.000050    0.000066    0.000071 )
      -0.051879   -0.117836    0.048387   (  0.000035    0.000047    0.000050 )
       0.109802   -0.103790    0.040192   (  0.000044    0.000058    0.000063 )
   M - matrix:
       0.018185    0.000012    0.008280   (  0.000012    0.000011    0.000010 )
       0.000012    0.032815   -0.000048   (  0.000011    0.000020    0.000013 )
       0.008280   -0.000048    0.015790   (  0.000010    0.000013    0.000017 )
   Constraint
   UB - matrix:
       0.058626    0.090319    0.108779   (  0.000050    0.000066    0.000071 )
      -0.051879   -0.117836    0.048387   (  0.000035    0.000047    0.000050 )
       0.109802   -0.103790    0.040192   (  0.000044    0.000058    0.000063 )
   M - matrix:
       0.018179    0.000000    0.008298   (  0.000012    0.000000    0.000017 )
       0.000000    0.032757    0.000000   (  0.000000    0.000014    0.000000 )
       0.008298    0.000000    0.015791   (  0.000017    0.000000    0.000032 )
UB fit with 145 obs out of 145 (total:145,skipped:0) (100.00%)
    unit cell:
      13.094(5)   8.504(4) 14.052(7)       
      89.84(4)  119.25(4)  90.10(3)  
      V = 1365(1) 
    unit cell:
      13.098(9)   8.5071(18) 14.05(2)       
      90.0      119.32(14)   90.0     
      V = 1365(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 145 obs out of 145 (total:145,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=48, end=97,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_48.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_48.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_48.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=98, end=147,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_98.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_98.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_98.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=148, end=197,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
34 of 264 peaks identified as outliers and rejected
230 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
230 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2.tabbin file
230 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.50  |        23    |    1.144 ( 0.194)   |    0.790 ( 0.155)   |    0.592 ( 0.277)   |
  1.50- 1.37  |        23    |    1.094 ( 0.207)   |    0.754 ( 0.139)   |    0.576 ( 0.209)   |
  1.35- 1.26  |        23    |    0.959 ( 0.157)   |    0.755 ( 0.172)   |    0.648 ( 0.195)   |
  1.25- 1.17  |        23    |    1.124 ( 0.178)   |    0.802 ( 0.102)   |    0.556 ( 0.158)   |
  1.17- 1.10  |        23    |    1.119 ( 0.131)   |    0.909 ( 0.140)   |    0.616 ( 0.191)   |
  1.10- 1.05  |        23    |    1.051 ( 0.149)   |    0.866 ( 0.116)   |    0.581 ( 0.213)   |
  1.01- 0.95  |        23    |    1.075 ( 0.191)   |    1.130 ( 0.193)   |    0.611 ( 0.159)   |
  0.95- 0.90  |        23    |    1.148 ( 0.226)   |    1.151 ( 0.228)   |    0.745 ( 0.162)   |
  0.90- 0.87  |        23    |    1.128 ( 0.183)   |    1.193 ( 0.150)   |    0.894 ( 0.180)   |
  0.87- 0.82  |        23    |    1.168 ( 0.095)   |    1.117 ( 0.191)   |    1.019 ( 0.274)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       230    |    1.101 ( 0.184)   |    0.947 ( 0.236)   |    0.684 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
UB fit with 230 obs out of 230 (total:230,skipped:0) (100.00%)
   UB - matrix:
       0.058666    0.090198    0.108920   (  0.000015    0.000019    0.000021 )
      -0.051876   -0.117720    0.048299   (  0.000016    0.000020    0.000021 )
       0.109771   -0.103668    0.040058   (  0.000010    0.000013    0.000014 )
   M - matrix:
       0.018183    0.000019    0.008281   (  0.000003    0.000003    0.000003 )
       0.000019    0.032741   -0.000014   (  0.000003    0.000006    0.000004 )
       0.008281   -0.000014    0.015801   (  0.000003    0.000004    0.000005 )
    unit cell:
      13.0942(15)   8.5140(11) 14.046(2)        
      89.935(12)  119.248(14)  90.070(10) 
      V = 1366.3(3) 
OTKP changes: 230 1 1 1 
OTKP changes: 230 1 1 1 
   No constraint
   UB - matrix:
       0.058604    0.090415    0.108936   (  0.000013    0.000016    0.000017 )
      -0.051826   -0.117860    0.048288   (  0.000012    0.000015    0.000016 )
       0.110060   -0.103566    0.040203   (  0.000011    0.000014    0.000015 )
   M - matrix:
       0.018234    0.000008    0.008306   (  0.000003    0.000003    0.000003 )
       0.000008    0.032792   -0.000006   (  0.000003    0.000005    0.000003 )
       0.008306   -0.000006    0.015815   (  0.000003    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058604    0.090415    0.108936   (  0.000013    0.000016    0.000017 )
      -0.051826   -0.117860    0.048288   (  0.000012    0.000015    0.000016 )
       0.110060   -0.103566    0.040203   (  0.000011    0.000014    0.000015 )
   M - matrix:
       0.018221    0.000000    0.008294   (  0.000003    0.000000    0.000004 )
       0.000000    0.032777    0.000000   (  0.000000    0.000003    0.000000 )
       0.008294    0.000000    0.015795   (  0.000004    0.000000    0.000006 )
UB fit with 230 obs out of 230 (total:230,skipped:0) (100.00%)
    unit cell:
      13.0805(14)   8.5074(10) 14.0451(18)       
      89.973(10)  119.284(12)  90.030(9)   
      V = 1363.2(3) 
    unit cell:
      13.078(2)   8.5063(4) 14.047(4)       
      90.0      119.27(3)   90.0      
      V = 1363.2(4) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (44.500 - 112.000,135 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.682)
HKL list info: 1012 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058604    0.090415    0.108936   (  0.000013    0.000016    0.000017 )
      -0.051826   -0.117860    0.048288   (  0.000012    0.000015    0.000016 )
       0.110060   -0.103566    0.040203   (  0.000011    0.000014    0.000015 )
   M - matrix:
       0.018234    0.000008    0.008306   (  0.000003    0.000003    0.000003 )
       0.000008    0.032792   -0.000006   (  0.000003    0.000005    0.000003 )
       0.008306   -0.000006    0.015815   (  0.000003    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058604    0.090415    0.108936   (  0.000013    0.000016    0.000017 )
      -0.051826   -0.117860    0.048288   (  0.000012    0.000015    0.000016 )
       0.110060   -0.103566    0.040203   (  0.000011    0.000014    0.000015 )
   M - matrix:
       0.018221    0.000000    0.008294   (  0.000003    0.000000    0.000004 )
       0.000000    0.032777    0.000000   (  0.000000    0.000003    0.000000 )
       0.008294    0.000000    0.015795   (  0.000004    0.000000    0.000006 )
UB fit with 230 obs out of 230 (total:230,skipped:0) (100.00%)
    unit cell:
      13.0805(14)   8.5074(10) 14.0451(18)       
      89.973(10)  119.284(12)  90.030(9)   
      V = 1363.2(3) 
    unit cell:
      13.078(2)   8.5063(4) 14.047(4)       
      90.0      119.27(3)   90.0      
      V = 1363.2(4) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 230 obs out of 230 (total:230,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=48, end=97,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_48.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_48.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_48.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=98, end=147,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_98.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_98.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_98.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=148, end=197,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
35 of 258 peaks identified as outliers and rejected
223 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
223 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2.tabbin file
223 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        22    |    1.178 ( 0.201)   |    0.786 ( 0.203)   |    0.617 ( 0.296)   |
  1.51- 1.37  |        22    |    1.095 ( 0.229)   |    0.740 ( 0.178)   |    0.545 ( 0.216)   |
  1.37- 1.28  |        22    |    0.984 ( 0.200)   |    0.728 ( 0.145)   |    0.596 ( 0.208)   |
  1.28- 1.19  |        22    |    1.098 ( 0.148)   |    0.770 ( 0.117)   |    0.669 ( 0.221)   |
  1.19- 1.11  |        22    |    1.139 ( 0.120)   |    0.824 ( 0.147)   |    0.580 ( 0.179)   |
  1.11- 1.06  |        22    |    1.061 ( 0.142)   |    0.880 ( 0.116)   |    0.569 ( 0.217)   |
  1.06- 0.96  |        22    |    1.127 ( 0.189)   |    1.011 ( 0.164)   |    0.588 ( 0.163)   |
  0.96- 0.91  |        22    |    1.088 ( 0.197)   |    1.130 ( 0.157)   |    0.692 ( 0.135)   |
  0.91- 0.87  |        22    |    1.156 ( 0.220)   |    1.143 ( 0.179)   |    0.841 ( 0.165)   |
  0.87- 0.82  |        25    |    1.162 ( 0.118)   |    1.118 ( 0.187)   |    1.059 ( 0.256)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       223    |    1.109 ( 0.188)   |    0.916 ( 0.229)   |    0.681 ( 0.263)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 9.9  |        45    |    1.111 ( 0.163)   |    1.020 ( 0.254)   |    0.759 ( 0.249)   |
 10.0-13.9  |        45    |    1.118 ( 0.199)   |    0.961 ( 0.241)   |    0.739 ( 0.264)   |
 13.9-16.4  |        45    |    1.102 ( 0.183)   |    0.959 ( 0.237)   |    0.709 ( 0.241)   |
 16.5-19.1  |        45    |    1.082 ( 0.159)   |    0.944 ( 0.249)   |    0.704 ( 0.231)   |
 19.2-22.0  |        45    |    1.136 ( 0.204)   |    0.937 ( 0.255)   |    0.742 ( 0.281)   |
 22.1-24.7  |        45    |    1.171 ( 0.227)   |    0.948 ( 0.225)   |    0.685 ( 0.244)   |
 24.7-28.1  |        45    |    1.134 ( 0.180)   |    0.922 ( 0.149)   |    0.649 ( 0.259)   |
 28.4-30.7  |        45    |    1.129 ( 0.236)   |    0.879 ( 0.212)   |    0.680 ( 0.269)   |
 30.7-36.0  |        45    |    1.185 ( 0.219)   |    0.881 ( 0.216)   |    0.669 ( 0.230)   |
 36.1-44.0  |        40    |    1.142 ( 0.234)   |    0.843 ( 0.185)   |    0.551 ( 0.150)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |       445    |    1.131 ( 0.204)   |    0.930 ( 0.230)   |    0.690 ( 0.251)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0016 b=0.97
 e2 dimension: a=-0.0051 b=1.11
 e3 dimension: a=-0.0073 b=1.16

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:        99
Maximum peak integral for reflections I/sig<=    100 - raw:      7894 lp-corr:     11541
Maximum peak integral for reflections I/sig<=  10000 - raw:     13838 lp-corr:     17895
PROFFITPEAK - Finished at Mon Feb 19 09:38:28 2024
PROFFITMAIN - Started at Mon Feb 19 09:38:28 2024
OTKP changes: 445 2 2 2 
OTKP changes: 445 2 2 2 
   No constraint
   UB - matrix:
       0.058650    0.090039    0.108878   (  0.000013    0.000011    0.000015 )
      -0.051889   -0.117574    0.048104   (  0.000012    0.000011    0.000014 )
       0.109736   -0.103761    0.040009   (  0.000010    0.000008    0.000011 )
   M - matrix:
       0.018174   -0.000005    0.008280   (  0.000003    0.000002    0.000002 )
      -0.000005    0.032697   -0.000004   (  0.000002    0.000004    0.000003 )
       0.008280   -0.000004    0.015769   (  0.000002    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058650    0.090039    0.108878   (  0.000013    0.000011    0.000015 )
      -0.051889   -0.117574    0.048104   (  0.000012    0.000011    0.000014 )
       0.109736   -0.103761    0.040009   (  0.000010    0.000008    0.000011 )
   M - matrix:
       0.018167    0.000000    0.008269   (  0.000003    0.000000    0.000003 )
       0.000000    0.032710    0.000000   (  0.000000    0.000002    0.000000 )
       0.008269    0.000000    0.015752   (  0.000003    0.000000    0.000005 )
UB fit with 445 obs out of 445 (total:445,skipped:0) (100.00%)
    unit cell:
      13.1015(12)   8.5197(8) 14.0652(15)       
      89.995(8)   119.282(10) 89.993(8)   
      V = 1369.4(2) 
    unit cell:
      13.1003(18)   8.5170(3) 14.069(3)       
      90.0        119.26(2)   90.0      
      V = 1369.4(4) 
Run 1 has been already processed

*** 3D integration started - run 2 (iprocessrunproffitmain) ***

Discarded reflections (start of 2, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
UB fit with 223 obs out of 223 (total:223,skipped:0) (100.00%)
   UB - matrix:
       0.058681    0.090135    0.108860   (  0.000014    0.000018    0.000019 )
      -0.051842   -0.117540    0.048171   (  0.000016    0.000021    0.000021 )
       0.109740   -0.103707    0.040019   (  0.000010    0.000013    0.000014 )
   M - matrix:
       0.018174    0.000002    0.008282   (  0.000003    0.000003    0.000003 )
       0.000002    0.032695   -0.000000   (  0.000003    0.000006    0.000004 )
       0.008282   -0.000000    0.015773   (  0.000003    0.000004    0.000005 )
    unit cell:
      13.1024(16)   8.5200(11) 14.065(2)        
      89.997(12)  119.288(14)  90.005(10) 
      V = 1369.4(3) 
OTKP changes: 223 1 1 1 
OTKP changes: 223 1 1 1 
   No constraint
   UB - matrix:
       0.058597    0.090442    0.108958   (  0.000012    0.000016    0.000016 )
      -0.051811   -0.117874    0.048279   (  0.000011    0.000015    0.000015 )
       0.110108   -0.103545    0.040234   (  0.000012    0.000015    0.000015 )
   M - matrix:
       0.018242    0.000006    0.008313   (  0.000003    0.000003    0.000003 )
       0.000006    0.032796   -0.000002   (  0.000003    0.000005    0.000003 )
       0.008313   -0.000002    0.015822   (  0.000003    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058597    0.090442    0.108958   (  0.000012    0.000016    0.000016 )
      -0.051811   -0.117874    0.048279   (  0.000011    0.000015    0.000015 )
       0.110108   -0.103545    0.040234   (  0.000012    0.000015    0.000015 )
   M - matrix:
       0.018231    0.000000    0.008301   (  0.000003    0.000000    0.000004 )
       0.000000    0.032785    0.000000   (  0.000000    0.000003    0.000000 )
       0.008301    0.000000    0.015803   (  0.000004    0.000000    0.000006 )
UB fit with 223 obs out of 223 (total:223,skipped:0) (100.00%)
    unit cell:
      13.0793(14)   8.5069(9) 14.0441(17)       
      89.985(9)   119.298(12) 90.019(9)   
      V = 1362.7(3) 
    unit cell:
      13.077(2)   8.5059(4) 14.046(4)       
      90.0      119.28(3)   90.0      
      V = 1362.7(4) 
Run 2 Omega scan: (44.500 - 112.000,135 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.682)
HKL list info: 978 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058597    0.090442    0.108958   (  0.000012    0.000016    0.000016 )
      -0.051811   -0.117874    0.048279   (  0.000011    0.000015    0.000015 )
       0.110108   -0.103545    0.040234   (  0.000012    0.000015    0.000015 )
   M - matrix:
       0.018242    0.000006    0.008313   (  0.000003    0.000003    0.000003 )
       0.000006    0.032796   -0.000002   (  0.000003    0.000005    0.000003 )
       0.008313   -0.000002    0.015822   (  0.000003    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058597    0.090442    0.108958   (  0.000012    0.000016    0.000016 )
      -0.051811   -0.117874    0.048279   (  0.000011    0.000015    0.000015 )
       0.110108   -0.103545    0.040234   (  0.000012    0.000015    0.000015 )
   M - matrix:
       0.018231    0.000000    0.008301   (  0.000003    0.000000    0.000004 )
       0.000000    0.032785    0.000000   (  0.000000    0.000003    0.000000 )
       0.008301    0.000000    0.015803   (  0.000004    0.000000    0.000006 )
UB fit with 223 obs out of 223 (total:223,skipped:0) (100.00%)
    unit cell:
      13.0793(14)   8.5069(9) 14.0441(17)       
      89.985(9)   119.298(12) 90.019(9)   
      V = 1362.7(3) 
    unit cell:
      13.077(2)   8.5059(4) 14.046(4)       
      90.0      119.28(3)   90.0      
      V = 1362.7(4) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 223 obs out of 223 (total:223,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.058597    0.090442    0.108958   (  0.000012    0.000016    0.000016 )
      -0.051811   -0.117874    0.048279   (  0.000011    0.000015    0.000015 )
       0.110108   -0.103545    0.040234   (  0.000012    0.000015    0.000015 )
   M - matrix:
       0.018242    0.000006    0.008313   (  0.000003    0.000003    0.000003 )
       0.000006    0.032796   -0.000002   (  0.000003    0.000005    0.000003 )
       0.008313   -0.000002    0.015822   (  0.000003    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058597    0.090442    0.108958   (  0.000012    0.000016    0.000016 )
      -0.051811   -0.117874    0.048279   (  0.000011    0.000015    0.000015 )
       0.110108   -0.103545    0.040234   (  0.000012    0.000015    0.000015 )
   M - matrix:
       0.018231    0.000000    0.008301   (  0.000003    0.000000    0.000004 )
       0.000000    0.032785    0.000000   (  0.000000    0.000003    0.000000 )
       0.008301    0.000000    0.015803   (  0.000004    0.000000    0.000006 )
UB fit with 223 obs out of 223 (total:223,skipped:0) (100.00%)
    unit cell:
      13.0793(14)   8.5069(9) 14.0441(17)       
      89.985(9)   119.298(12) 90.019(9)   
      V = 1362.7(3) 
    unit cell:
      13.077(2)   8.5059(4) 14.046(4)       
      90.0      119.28(3)   90.0      
      V = 1362.7(4) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=48, end=97,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_48.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_48.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_48.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=98, end=147,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_98.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_98.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_98.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=48, end=182, width=0.500
  - Required frames: #=50, start=148, end=197,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 2: 20 0
Discarded reflections (end of 2, iprocessrunproffitmain):
 20 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 2 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058653    0.089960    0.109178   (  0.000031    0.000027    0.000036 )
      -0.051827   -0.117839    0.048183   (  0.000010    0.000008    0.000011 )
       0.109978   -0.103745    0.040069   (  0.000020    0.000017    0.000023 )
   M - matrix:
       0.018221   -0.000026    0.008313   (  0.000006    0.000004    0.000005 )
      -0.000026    0.032742   -0.000013   (  0.000004    0.000006    0.000005 )
       0.008313   -0.000013    0.015847   (  0.000005    0.000005    0.000008 )
   Constraint
   UB - matrix:
       0.058653    0.089960    0.109178   (  0.000031    0.000027    0.000036 )
      -0.051827   -0.117839    0.048183   (  0.000010    0.000008    0.000011 )
       0.109978   -0.103745    0.040069   (  0.000020    0.000017    0.000023 )
   M - matrix:
       0.018220    0.000000    0.008284   (  0.000003    0.000000    0.000004 )
       0.000000    0.032769    0.000000   (  0.000000    0.000002    0.000000 )
       0.008284    0.000000    0.015788   (  0.000004    0.000000    0.000006 )
UB fit with 445 obs out of 445 (total:445,skipped:0) (100.00%)
    unit cell:
      13.0855(17)   8.5139(14) 14.032(3)        
      89.997(15)  119.289(18)  89.948(12) 
      V = 1363.4(4) 
    unit cell:
      13.075(2)   8.5076(3) 14.046(4)       
      90.0      119.24(3)   90.0      
      V = 1363.4(4) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 20 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 20 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
1370 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:38:29 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (44.500 - 112.000,135 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.682)
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-14.0000 max=13779.0000
PROFFIT INFO: signal sum lp corr: min=-12.3042 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=115.0000 max=457.0000
PROFFIT INFO: num of signal pixels: min=140 max=583
PROFFIT INFO: Inet: min=-300.3244 max=738113.7500
PROFFIT INFO: sig(Inet): min=48.1783 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.20 max=119.38
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      366     677     731     745     768     856    1001    1180    1349    1367    1367
Percent     26.8    49.5    53.5    54.5    56.2    62.6    73.2    86.3    98.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1370    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1370    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-     80731           136        172271.38          50.90     100.00
     80212-     30623           136         52098.54          29.93     100.00
     30454-     11297           136         19944.04          18.45     100.00
     11238-      2906           136          6323.08           9.93     100.00
      2807-       206           136          1151.61           3.49      57.35
       205-        75           136           119.55           0.66       0.00
        75-        50           136            64.30           0.40       0.00
        50-       -56           136           -15.06          -0.14       0.00
       -57-       -72           136           -64.35          -0.48       0.00
       -72-      -300           143          -100.32          -0.80       0.00
------------------------------------------------------------------------------------
    738114-      -300          1367         25049.83          11.17      45.50
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.40           136         49495.26          16.82       46.32
      1.40-      1.27           136         49293.81          14.66       43.38
      1.27-      1.18           136         35127.55          13.78       54.41
      1.18-      1.10           136         20233.98           8.48       35.29
      1.10-      1.04           136         23839.22          10.81       57.35
      1.04-      0.97           136         18583.20           8.72       37.50
      0.96-      0.92           136         18714.77          10.30       50.00
      0.92-      0.88           136         12170.70           8.13       39.71
      0.88-      0.84           136         11552.77           8.30       41.18
      0.84-      0.79           143         12150.95          11.69       49.65
------------------------------------------------------------------------------------
      1.78-      0.79          1367         25049.83          11.17       45.50
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:38:29 2024
Sorting 1367 observations
166 unique observations with >     7.00 F2/sig(F2)
1367 observations in 2 runs
Run #  start #  end #  total #
    1       1     138     138
    2      47     180     272
Total number of frames 272
Maximum number of 166 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1367 observations in 2 runs
Run #  start #  end #  total #
    1       0      69      70
    2      23      90     138
Total number of frames 138
531 observations >     7.00 F2/sig(F2)
531 observations in 2 runs
Run #  start #  end #  total #
    1       0      69      70
    2      24      90     137
Total number of frames 137
Frame #16 of 137 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 531 removed 195 = 336, unique = 165)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
336 observations in 2 runs
Run #  start #  end #  total #
    1       1      69      69
    2      24      87     133
Total number of frames 133
Frame #8 of 133 skipped from refinement
Frame #15 of 133 skipped from refinement
Frame #16 of 133 skipped from refinement
Frame #31 of 133 skipped from refinement
Frame #32 of 133 skipped from refinement
Frame #36 of 133 skipped from refinement
Frame #40 of 133 skipped from refinement
Frame #45 of 133 skipped from refinement
Frame #81 of 133 skipped from refinement
Frame #129 of 133 skipped from refinement
10 frames need to be skipped from refinement, because of missing redundant and/or observable data
165 unique data precomputed (should be 165)
165 unique data with 336 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 336 removed 0 = 336, unique = 165)
165 unique data precomputed (should be 165)
165 unique data with 336 observations
RMS deviation of equivalent data = 0.03279
Rint = 0.02416
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02416,  wR=   0.03304
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.01999,  wR=   0.02912,  Acormin=0.977,  Acormax=1.022, Acor_av=0.999
 F test:    Probability=0.988, F=     1.418
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.01989,  wR=   0.02903,  Acormin=0.976,  Acormax=1.023, Acor_av=0.999
 F test:    Probability=0.000, F=     0.991
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.01934,  wR=   0.02844,  Acormin=0.978,  Acormax=1.022, Acor_av=0.999
 F test:    Probability=0.526, F=     1.010
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01925,  wR=   0.02828,  Acormin=0.973,  Acormax=1.026, Acor_av=0.999
 F test:    Probability=0.500, F=     1.000
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01841,  wR=   0.02755,  Acormin=0.972,  Acormax=1.029, Acor_av=0.999
 F test:    Probability=0.603, F=     1.044
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01833,  wR=   0.02742,  Acormin=0.974,  Acormax=1.028, Acor_av=0.999
 F test:    Probability=0.574, F=     1.031
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01802,  wR=   0.02719,  Acormin=0.973,  Acormax=1.028, Acor_av=0.999
 F test:    Probability=0.606, F=     1.045
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01802,  wR=   0.02695,  Acormin=0.972,  Acormax=1.031, Acor_av=0.999
 F test:    Probability=0.000, F=     0.993
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01760,  wR=   0.02664,  Acormin=0.970,  Acormax=1.031, Acor_av=0.999
 F test:    Probability=0.000, F=     0.956
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.01800,  wR=   0.02685,  Acormin=0.970,  Acormax=1.033, Acor_av=0.999
 F test:    Probability=0.000, F=     0.944
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.01785,  wR=   0.02672,  Acormin=0.971,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.000, F=     0.937
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.01762,  wR=   0.02653,  Acormin=0.968,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.000, F=     0.907
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.01667,  wR=   0.02593,  Acormin=0.964,  Acormax=1.037, Acor_av=0.999
 F test:    Probability=0.000, F=     0.918
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01599,  wR=   0.02509,  Acormin=0.962,  Acormax=1.037, Acor_av=0.999
 F test:    Probability=0.000, F=     0.856

Final absorption model (ne=2, no=0):
   Rint=   0.01999, Acormin=0.977, Acormax=1.022, Acor_av=0.999

Combined refinement in use
Rint:    0.02583
There are 123 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 127 pars with 8128 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03279
Using Levenberg-Marquardt:    0.00010
New wR=   0.02501
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02416 with corrections    0.01664
Rint for all data:        0.02583 with corrections    0.01835
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02501
Using Levenberg-Marquardt:    0.00001
New wR=   0.02502
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02416 with corrections    0.01664
Rint for all data:        0.02583 with corrections    0.01836
Final wR=   0.02502
Final frame scales: Min=  0.9537 Max=  1.0471
Final absorption correction factors: Amin=  0.9823 Amax=  1.0168
PROFFIT INFO: Inet (after scale3 abspack): min=-299.7197 max=736949.6250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=47.0260 max=6692.2290

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/181
1367 reflections read from tmp file
522 reflections are rejected (0 as outliers, 522 as groups of 1 refl)

Redundancy:             1      2      3+
Number of groups:       0    397     17

Initial Chi^2=   0.34442
Cycle 1, Chi^2=   0.94062
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.04391*<F2>)^2
Cycle 2, Chi^2=   0.99761
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03726*<F2>)^2
Cycle 3, Chi^2=   0.99956
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03451*<F2>)^2
Cycle 4, Chi^2=   1.00000
Current error model SIG(F2)^2 =   0.46*(I_RAW + I_BACK)+(0.03308*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   0.46*(I_RAW + I_BACK)+(0.03308*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    736950-     79545           136        172795.47          27.64     100.00
     79289-     30326           136         52094.62          24.56     100.00
     29710-     11360           136         19943.54          19.73     100.00
     11336-      2915           136          6328.58          12.85     100.00
      2884-       213           136          1150.08           4.94      65.44
       213-        75           136           119.38           0.95       0.00
        75-        51           136            64.26           0.54       0.00
        51-       -56           136           -15.01          -0.13       0.00
       -56-       -72           136           -64.28          -0.52       0.00
       -72-      -300           143          -100.04          -0.79       0.00
------------------------------------------------------------------------------------
    736950-      -300          1367         25101.94           8.93      46.31
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.40           136         50125.74          10.06       46.32
      1.40-      1.27           136         49474.82           9.27       43.38
      1.27-      1.18           136         35188.59          10.73       55.15
      1.18-      1.10           136         20325.89           7.41       36.76
      1.10-      1.04           136         23702.66          10.03       58.82
      1.04-      0.97           136         18423.62           7.70       38.24
      0.96-      0.92           136         18701.51           9.18       52.21
      0.92-      0.88           136         12099.00           7.52       39.71
      0.88-      0.84           136         11583.69           7.38       42.65
      0.84-      0.79           143         12064.95           9.93       49.65
------------------------------------------------------------------------------------
      1.78-      0.79          1367         25101.94           8.93       46.31
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.40           136         50125.74          10.06       46.32
      1.78-      1.27           272         49800.28           9.67       44.85
      1.78-      1.18           408         44929.72          10.02       48.28
      1.78-      1.10           544         38778.76           9.37       45.40
      1.78-      1.04           680         35763.54           9.50       48.09
      1.78-      0.97           816         32873.55           9.20       46.45
      1.78-      0.92           952         30848.97           9.20       47.27
      1.78-      0.88          1088         28505.23           8.99       46.32
      1.78-      0.84          1224         26625.06           8.81       45.92
      1.78-      0.79          1367         25101.94           8.93       46.31
------------------------------------------------------------------------------------
      1.78-      0.79          1367         25101.94           8.93       46.31
 
Scale applied to data: s=1.000000 (maximum obs:736949.625,used system gain:1.0)!

Without outlier rejection...
Rint      0.019; Rsigma      0.042:  data 1367  -> merged 936
With outlier rejection (X-ray)...
Rint      0.018; Rsigma      0.042:  data 1366  -> merged 936
Rejected total: 1, method kkm 1, method Blessing 0

Completeness
direct cell (a, b, c) = (13.075, 8.508, 14.046), (alpha, beta, gamma) = (90.000, 119.238, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791469, 1.782561


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86        0      262     0.00     0.00        0
   1.86 -    1.45       85      262     1.07    32.44       91
   1.45 -    1.27      118      262     1.64    45.04      194
   1.27 -    1.15      109      262     1.70    41.60      185
   1.15 -    1.06       96      262     1.67    36.64      160
   1.06 -    1.00       94      262     1.32    35.88      124
   1.00 -    0.95       81      262     1.26    30.92      102
   0.95 -    0.90       97      262     1.56    37.02      151
   0.90 -    0.87       88      262     1.53    33.59      135
   0.87 -    0.84       75      264     1.45    28.41      109
 ---------------------------------------------------------------
  14.04 -    0.84      843     2622     1.48    32.15     1251
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:38:29 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.085537   8.513870  14.031641  89.9966 119.2891  89.9485 

    1366 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    8.91



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    685    682    683    681   1025    908    918   1366


N (int>3sigma) =      0    321    321      0    308    321    413    428    632


Mean intensity =    0.0   29.3   29.4    0.0   22.8   19.6   25.6   25.7   25.1


Mean int/sigma =    0.0    9.5    9.6    0.0    8.5    6.4    8.9    9.0    8.9

Lattice type: C chosen          Volume:      1363.40

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.803    7.809   12.959  101.53   99.08  113.90 

Niggli form:     a.a =    60.879      b.b =    60.979      c.c =   167.933
                 b.c =   -20.223      a.c =   -15.963      a.b =   -24.686 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.104    MONOCLINIC C-lattice R(int) = 0.017 [   218] Vol =   1363.4
Cell:   13.086   8.514  14.032   90.00  119.29   89.95    Volume:      1363.40
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   180] Vol =    681.7
Cell:    7.803   7.809  12.959  101.53   99.08  113.90    Volume:       681.70
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    685    682    683    681   1025    908    918   1366


N (int>3sigma) =      0    321    321      0    308    321    413    428    632


Mean intensity =    0.0   29.3   29.4    0.0   22.8   19.6   25.6   25.7   25.1


Mean int/sigma =    0.0    9.5    9.6    0.0    8.5    6.4    8.9    9.0    8.9


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.017 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         9     1
 N I>3s    9     0
 <I>    43.0   0.2
 <I/s>  23.2   2.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.017      180        13.086 8.514 14.032  90.00 119.29 89.95
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.017      180        23.404 8.514 13.086  89.95 148.47 90.03
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.017      180        14.032 8.514 23.404  90.03 150.82 90.00
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.017      218        13.086 8.514 14.032  90.00 119.29 89.95
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      218        23.404 8.514 13.086  89.95 148.47 90.03
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.017      218        14.032 8.514 23.404  90.03 150.82 90.00
           C2 (be=119)     5     A     Y     Y     Y     Y     1965     249    0.017      218        13.086 8.514 14.032  90.00 119.29 89.95
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.017      218        23.404 8.514 13.086  89.95 148.47 90.03
           I2 (be=151)     5     A     Y     Y     Y     Y     1965     249    0.017      218        14.032 8.514 23.404  90.03 150.82 90.00
           Cm (be=119)     8     A     N     ?     Y     Y      132     137    0.017      180        13.086 8.514 14.032  90.00 119.29 89.95
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.017      180        23.404 8.514 13.086  89.95 148.47 90.03
           Im (be=151)     8     A     N     ?     Y     Y      132     137    0.017      180        14.032 8.514 23.404  90.03 150.82 90.00
         C2/m (be=119)    12     C     N     N     N     N     1190    2274    0.017      218        13.086 8.514 14.032  90.00 119.29 89.95
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.017      218        23.404 8.514 13.086  89.95 148.47 90.03
         I2/m (be=151)    12     C     N     N     N     N     1190    2274    0.017      218        14.032 8.514 23.404  90.03 150.82 90.00
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.085537   8.513870  14.031641  89.9966 119.2891  89.9485
ZERR    4.00   0.001720   0.001445   0.002991   0.0155   0.0179   0.0122
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    736653-    76464      142      142       93    1.5    168726.09    27.57    0.011    0.011
     76387-    29077      136      135       93    1.5     50057.69    24.38    0.024    0.024
     28806-    10970      138      138       93    1.5     19011.86    19.34    0.038    0.038
     10919-     2564      139      139       93    1.5      5775.87    12.37    0.059    0.059
      2477-      168      129      129       93    1.4       983.85     4.46    0.123    0.124
       166-       70      138      138       93    1.5       100.35     0.78    0.479    0.526
        69-       26      134      134       93    1.4        49.43     0.43    0.826    1.629
        25-      -45      174      174       93    1.9        -7.85    -0.07    0.969    7.155
       -45-      -69      111      111       93    1.2       -58.74    -0.50    0.172    0.166
       -70-     -191      126      126       99    1.3       -93.11    -0.73    0.283    0.302
-------------------------------------------------------------------------------------------
    736653-     -191     1367     1366      936    1.5     25088.69     8.91    0.018    0.018
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.43      103      103       93             1.1     46932.61     9.62    0.004    0.004     0.037
1.43-1.29      154      154       93             1.7     51378.98     9.36    0.010    0.010     0.038
1.29-1.18      157      157       93             1.7     36641.48    10.88    0.020    0.020     0.041
1.18-1.09      159      159       93             1.7     21589.85     8.17    0.022    0.022     0.045
1.09-1.02      135      135       93             1.5     20710.30     8.75    0.024    0.025     0.046
1.02-0.96      121      121       93             1.3     18123.39     8.09    0.030    0.030     0.046
0.96-0.91      133      133       93             1.4     20461.68     9.32    0.024    0.024     0.044
0.91-0.88      143      143       93             1.5      9945.75     7.24    0.034    0.035     0.051
0.88-0.84      138      138       93             1.5     12533.78     8.24    0.016    0.016     0.045
0.84-0.79      124      123       99             1.2     12008.94     9.46    0.027    0.027     0.045
------------------------------------------------------------------------------------------------------
 inf-0.79     1367     1366      936             1.5     25088.69     8.91    0.018    0.018     0.042
 inf-0.84     1251     1251      843             1.5     26346.27     8.90    0.018    0.018     0.042
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.43      103      547       93   17.0      1.1     46932.61    10.86    0.004    0.025
1.43-1.29      154      198       93   47.0      1.7     51378.98    12.22    0.010    0.027
1.29-1.18      157      216       93   43.1      1.7     36641.48    14.63    0.020    0.029
1.18-1.09      159      240       93   38.8      1.7     21589.85    10.97    0.022    0.033
1.09-1.02      135      264       93   35.2      1.5     20710.30    11.68    0.024    0.032
1.02-0.96      121      287       93   32.4      1.3     18123.39     9.50    0.030    0.035
0.96-0.91      133      268       93   34.7      1.4     20461.68    12.03    0.024    0.029
0.91-0.88      143      266       93   35.0      1.5      9945.75     9.57    0.034    0.036
0.88-0.84      138      290       93   32.1      1.5     12533.78    10.07    0.016    0.032
0.84-0.79      123      507       99   19.5      1.2     12008.94    11.35    0.027    0.030
--------------------------------------------------------------------------------------------
 inf-0.79     1366     3088      936   30.3      1.5     25088.69    11.36    0.018    0.030
 inf-0.84     1251     2613      843   32.3      1.5     26346.27    11.41    0.018    0.030
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.058653    0.089960    0.109178   (  0.000031    0.000027    0.000036 )
      -0.051827   -0.117839    0.048183   (  0.000010    0.000008    0.000011 )
       0.109978   -0.103745    0.040069   (  0.000020    0.000017    0.000023 )
   M - matrix:
       0.018221   -0.000026    0.008313   (  0.000006    0.000004    0.000005 )
      -0.000026    0.032742   -0.000013   (  0.000004    0.000006    0.000005 )
       0.008313   -0.000013    0.015847   (  0.000005    0.000005    0.000008 )
   Constraint
   UB - matrix:
       0.058653    0.089960    0.109178   (  0.000031    0.000027    0.000036 )
      -0.051827   -0.117839    0.048183   (  0.000010    0.000008    0.000011 )
       0.109978   -0.103745    0.040069   (  0.000020    0.000017    0.000023 )
   M - matrix:
       0.018220    0.000000    0.008284   (  0.000003    0.000000    0.000004 )
       0.000000    0.032769    0.000000   (  0.000000    0.000002    0.000000 )
       0.008284    0.000000    0.015788   (  0.000004    0.000000    0.000006 )
    unit cell:
      13.0855(17)   8.5139(14) 14.032(3)        
      89.997(15)  119.289(18)  89.948(12) 
      V = 1363.4(4) 
    unit cell:
      13.075(2)   8.5076(3) 14.046(4)       
      90.0      119.24(3)   90.0      
      V = 1363.4(4) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (44.500 - 112.000,135 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.682)
PROFFIT INFO: signal sum: min=-14.0000 max=13779.0000
PROFFIT INFO: signal sum lp corr: min=-12.3042 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=61.0000
PROFFIT INFO: background sum sig2: min=115.0000 max=457.0000
PROFFIT INFO: num of signal pixels: min=140 max=583
PROFFIT INFO: Inet: min=-156.8567 max=738113.7500
PROFFIT INFO: sig(Inet): min=75.5694 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.08 max=119.38
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      374     702     779     807     853    1029    1319    1677    2015    2051    2051
Percent     18.2    34.2    38.0    39.3    41.6    50.2    64.3    81.8    98.2   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1370    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1370    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-    133073            68        240273.94          60.32     100.00
    132861-     80731            68        104268.83          41.49     100.00
     80212-     51098            68         64370.51          32.90     100.00
     50841-     30623            68         39826.57          26.97     100.00
     30454-     20108            68         25051.95          20.89     100.00
     19912-     11297            68         14836.14          16.01     100.00
     11238-      5855            68          8475.80          11.65     100.00
      5615-      2906            68          4170.35           8.21     100.00
      2807-      1018            68          1845.22           5.08      98.53
      1014-      -157            72           363.84           1.49      15.28
------------------------------------------------------------------------------------
    738114-      -157           684         50056.01          22.38      90.94
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.40            68         94161.18          32.65       91.18
      1.40-      1.27            68        107006.15          32.14       97.06
      1.27-      1.18            68         62901.35          24.23       95.59
      1.18-      1.10            68         47832.96          21.07       91.18
      1.10-      1.05            68         43545.37          18.47       89.71
      1.05-      0.96            68         38202.84          18.65       86.76
      0.96-      0.92            68         30565.64          17.52       85.29
      0.92-      0.88            68         30868.17          19.35       95.59
      0.88-      0.84            68         24220.78          17.76       88.24
      0.84-      0.79            72         22855.65          21.96       88.89
------------------------------------------------------------------------------------
      1.78-      0.79           684         50056.01          22.38       90.94
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:38:30 2024
Sorting 684 observations
166 unique observations with >     7.00 F2/sig(F2)
684 observations in 2 runs
Run #  start #  end #  total #
    1       1     138     138
    2      48     180     271
Total number of frames 271
Maximum number of 166 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
684 observations in 2 runs
Run #  start #  end #  total #
    1       0      69      70
    2      24      90     137
Total number of frames 137
531 observations >     7.00 F2/sig(F2)
531 observations in 2 runs
Run #  start #  end #  total #
    1       0      69      70
    2      24      90     137
Total number of frames 137
Frame #16 of 137 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 531 removed 195 = 336, unique = 165)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
336 observations in 2 runs
Run #  start #  end #  total #
    1       1      69      69
    2      24      87     133
Total number of frames 133
Frame #8 of 133 skipped from refinement
Frame #15 of 133 skipped from refinement
Frame #16 of 133 skipped from refinement
Frame #31 of 133 skipped from refinement
Frame #32 of 133 skipped from refinement
Frame #36 of 133 skipped from refinement
Frame #40 of 133 skipped from refinement
Frame #45 of 133 skipped from refinement
Frame #81 of 133 skipped from refinement
Frame #129 of 133 skipped from refinement
10 frames need to be skipped from refinement, because of missing redundant and/or observable data
165 unique data precomputed (should be 165)
165 unique data with 336 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 336 removed 0 = 336, unique = 165)
165 unique data precomputed (should be 165)
165 unique data with 336 observations
RMS deviation of equivalent data = 0.03279
Rint = 0.02416
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02416,  wR=   0.03304
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.01999,  wR=   0.02912,  Acormin=0.977,  Acormax=1.022, Acor_av=0.999
 F test:    Probability=0.988, F=     1.418
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.01989,  wR=   0.02903,  Acormin=0.976,  Acormax=1.023, Acor_av=0.999
 F test:    Probability=0.000, F=     0.991
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.01934,  wR=   0.02844,  Acormin=0.978,  Acormax=1.022, Acor_av=0.999
 F test:    Probability=0.526, F=     1.010
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01925,  wR=   0.02828,  Acormin=0.973,  Acormax=1.026, Acor_av=0.999
 F test:    Probability=0.500, F=     1.000
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01841,  wR=   0.02755,  Acormin=0.972,  Acormax=1.029, Acor_av=0.999
 F test:    Probability=0.603, F=     1.044
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01833,  wR=   0.02742,  Acormin=0.974,  Acormax=1.028, Acor_av=0.999
 F test:    Probability=0.574, F=     1.031
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01802,  wR=   0.02719,  Acormin=0.973,  Acormax=1.028, Acor_av=0.999
 F test:    Probability=0.606, F=     1.045
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01802,  wR=   0.02695,  Acormin=0.972,  Acormax=1.031, Acor_av=0.999
 F test:    Probability=0.000, F=     0.993
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01760,  wR=   0.02664,  Acormin=0.970,  Acormax=1.031, Acor_av=0.999
 F test:    Probability=0.000, F=     0.956
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.01800,  wR=   0.02685,  Acormin=0.970,  Acormax=1.033, Acor_av=0.999
 F test:    Probability=0.000, F=     0.944
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.01785,  wR=   0.02672,  Acormin=0.971,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.000, F=     0.937
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.01762,  wR=   0.02653,  Acormin=0.968,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.000, F=     0.907
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.01667,  wR=   0.02593,  Acormin=0.964,  Acormax=1.037, Acor_av=0.999
 F test:    Probability=0.000, F=     0.918
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01599,  wR=   0.02509,  Acormin=0.962,  Acormax=1.037, Acor_av=0.999
 F test:    Probability=0.000, F=     0.856

Final absorption model (ne=2, no=0):
   Rint=   0.01999, Acormin=0.977, Acormax=1.022, Acor_av=0.999

Combined refinement in use
Rint:    0.02479
There are 123 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 127 pars with 8128 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03279
Using Levenberg-Marquardt:    0.00010
New wR=   0.02510
There are 10 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02416 with corrections    0.01672
Rint for all data:        0.02479 with corrections    0.01737
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02510
Using Levenberg-Marquardt:    0.00001
New wR=   0.02510
There are 10 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.02416 with corrections    0.01672
Rint for all data:        0.02479 with corrections    0.01738
Final wR=   0.02510
Final frame scales: Min=  0.9538 Max=  1.0465
Final absorption correction factors: Amin=  0.9845 Amax=  1.0146
PROFFIT INFO: Inet (after scale3 abspack): min=-156.4695 max=736735.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=75.3829 max=6690.2827

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/181
684 reflections read from tmp file
254 reflections are rejected (0 as outliers, 254 as groups of 1 refl)

Redundancy:             1      2      3+
Number of groups:       0    203      8

Initial Chi^2=   0.37034
Cycle 1, Chi^2=   0.94468
Current error model SIG(F2)^2 =   0.94*(I_RAW + I_BACK)+(0.02280*<F2>)^2
Cycle 2, Chi^2=   0.99473
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.01327*<F2>)^2
Cycle 3, Chi^2=   0.99804
Current error model SIG(F2)^2 =   1.12*(I_RAW + I_BACK)+(0.00735*<F2>)^2
Negative value encountered! Resetting parameters to initial values...
Cycle 4, Chi^2=   0.98774
Current error model SIG(F2)^2 =   1.17*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 5, Chi^2=   1.00000
Current error model SIG(F2)^2 =   1.15*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   1.15*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    736735-    134812            68        241581.00          55.22     100.00
    134706-     79536            68        103954.74          37.95     100.00
     79394-     50560            68         64369.14          30.20     100.00
     50171-     30309            68         39820.37          24.70     100.00
     29722-     20415            68         25042.88          19.14     100.00
     19989-     11380            68         14851.09          14.65     100.00
     11327-      5775            68          8494.93          10.63     100.00
      5699-      2915            68          4164.35           7.58     100.00
      2884-      1041            68          1843.48           4.61      95.59
      1013-      -156            72           362.12           1.40      11.11
------------------------------------------------------------------------------------
    736735-      -156           684         50155.51          20.50      90.20
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.40            68         95443.85          29.86       88.24
      1.40-      1.27            68        107255.92          29.28       97.06
      1.27-      1.18            68         63068.88          22.13       95.59
      1.18-      1.10            68         47980.46          19.36       91.18
      1.10-      1.05            68         43275.39          16.96       89.71
      1.05-      0.96            68         37910.51          17.13       85.29
      0.96-      0.92            68         30487.16          16.03       85.29
      0.92-      0.88            68         30771.50          17.78       95.59
      0.88-      0.84            68         24312.47          16.31       86.76
      0.84-      0.79            72         22665.98          20.13       87.50
------------------------------------------------------------------------------------
      1.78-      0.79           684         50155.51          20.50       90.20
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1.78-      1.40            68         95443.85          29.86       88.24
      1.78-      1.27           136        101349.89          29.57       92.65
      1.78-      1.18           204         88589.55          27.09       93.63
      1.78-      1.10           272         78437.28          25.16       93.01
      1.78-      1.05           340         71404.90          23.52       92.35
      1.78-      0.96           408         65822.50          22.45       91.18
      1.78-      0.92           476         60774.60          21.54       90.34
      1.78-      0.88           544         57024.21          21.07       90.99
      1.78-      0.84           612         53389.57          20.54       90.52
      1.78-      0.79           684         50155.51          20.50       90.20
------------------------------------------------------------------------------------
      1.78-      0.79           684         50155.51          20.50       90.20
 
Scale applied to data: s=1.000000 (maximum obs:736735.250,used system gain:1.0)!

Without outlier rejection...
Rint      0.017; Rsigma      0.030:  data 684  -> merged 465
With outlier rejection (X-ray)...
Rint      0.017; Rsigma      0.030:  data 682  -> merged 465
Rejected total: 2, method kkm 2, method Blessing 0

Completeness
direct cell (a, b, c) = (13.075, 8.508, 14.046), (alpha, beta, gamma) = (90.000, 119.238, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791469, 1.782561


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86        1      131     2.00     0.76        2
   1.86 -    1.46       37      131     1.11    28.24       41
   1.45 -    1.27       60      131     1.62    45.80       97
   1.27 -    1.15       56      131     1.70    42.75       95
   1.15 -    1.06       51      131     1.73    38.93       88
   1.06 -    1.00       42      131     1.33    32.06       56
   1.00 -    0.95       45      131     1.20    34.35       54
   0.94 -    0.91       45      131     1.58    34.35       71
   0.91 -    0.87       43      131     1.58    32.82       68
   0.86 -    0.84       41      138     1.34    29.71       55
 ---------------------------------------------------------------
  14.04 -    0.84      421     1317     1.49    31.97      627
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:38:29 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.085537   8.513870  14.031641  89.9966 119.2891  89.9485 

    1366 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    8.91



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    685    682    683    681   1025    908    918   1366


N (int>3sigma) =      0    321    321      0    308    321    413    428    632


Mean intensity =    0.0   29.3   29.4    0.0   22.8   19.6   25.6   25.7   25.1


Mean int/sigma =    0.0    9.5    9.6    0.0    8.5    6.4    8.9    9.0    8.9

Lattice type: C chosen          Volume:      1363.40

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.803    7.809   12.959  101.53   99.08  113.90 

Niggli form:     a.a =    60.879      b.b =    60.979      c.c =   167.933
                 b.c =   -20.223      a.c =   -15.963      a.b =   -24.686 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.104    MONOCLINIC C-lattice R(int) = 0.017 [   218] Vol =   1363.4
Cell:   13.086   8.514  14.032   90.00  119.29   89.95    Volume:      1363.40
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   180] Vol =    681.7
Cell:    7.803   7.809  12.959  101.53   99.08  113.90    Volume:       681.70
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    685    682    683    681   1025    908    918   1366


N (int>3sigma) =      0    321    321      0    308    321    413    428    632


Mean intensity =    0.0   29.3   29.4    0.0   22.8   19.6   25.6   25.7   25.1


Mean int/sigma =    0.0    9.5    9.6    0.0    8.5    6.4    8.9    9.0    8.9


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.017 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         9     1
 N I>3s    9     0
 <I>    43.0   0.2
 <I/s>  23.2   2.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.017      180        13.086 8.514 14.032  90.00 119.29 89.95
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.017      180        23.404 8.514 13.086  89.95 148.47 90.03
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.017      180        14.032 8.514 23.404  90.03 150.82 90.00
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.017      218        13.086 8.514 14.032  90.00 119.29 89.95
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      218        23.404 8.514 13.086  89.95 148.47 90.03
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.017      218        14.032 8.514 23.404  90.03 150.82 90.00
           C2 (be=119)     5     A     Y     Y     Y     Y     1965     249    0.017      218        13.086 8.514 14.032  90.00 119.29 89.95
           A2 (be=148)     5     A     Y     Y     Y     Y     1965     249    0.017      218        23.404 8.514 13.086  89.95 148.47 90.03
           I2 (be=151)     5     A     Y     Y     Y     Y     1965     249    0.017      218        14.032 8.514 23.404  90.03 150.82 90.00
           Cm (be=119)     8     A     N     ?     Y     Y      132     137    0.017      180        13.086 8.514 14.032  90.00 119.29 89.95
           Am (be=148)     8     A     N     ?     Y     Y      132     137    0.017      180        23.404 8.514 13.086  89.95 148.47 90.03
           Im (be=151)     8     A     N     ?     Y     Y      132     137    0.017      180        14.032 8.514 23.404  90.03 150.82 90.00
         C2/m (be=119)    12     C     N     N     N     N     1190    2274    0.017      218        13.086 8.514 14.032  90.00 119.29 89.95
         A2/m (be=148)    12     C     N     N     N     N     1190    2274    0.017      218        23.404 8.514 13.086  89.95 148.47 90.03
         I2/m (be=151)    12     C     N     N     N     N     1190    2274    0.017      218        14.032 8.514 23.404  90.03 150.82 90.00
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.085537   8.513870  14.031641  89.9966 119.2891  89.9485
ZERR    4.00   0.001720   0.001445   0.002991   0.0155   0.0179   0.0122
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    736351-   137401       64       64       46    1.4    248070.84    56.08    0.007    0.007
    136782-    76465       76       75       46    1.6    104251.99    37.89    0.015    0.015
     76456-    49394       69       69       46    1.5     62600.39    29.72    0.021    0.021
     47481-    30026       67       66       46    1.4     38378.07    24.09    0.031    0.031
     29398-    19614       66       66       46    1.4     24614.30    19.16    0.036    0.036
     18652-    11380       69       69       46    1.5     14524.45    14.41    0.042    0.042
     11349-     5684       67       67       46    1.5      8308.91    10.51    0.048    0.048
      5478-     2757       70       70       46    1.5      4049.82     7.45    0.072    0.073
      2701-      923       71       71       46    1.5      1711.11     4.39    0.094    0.094
       850-      -74       65       65       51    1.3       307.89     1.24    0.233    0.237
-------------------------------------------------------------------------------------------
    736351-      -74      684      682      465    1.5     50082.45    20.45    0.017    0.017
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.42       57       57       46             1.2     95926.10    30.85    0.005    0.005     0.021
1.42-1.28       72       72       46             1.6    111945.70    29.70    0.011    0.011     0.020
1.28-1.18       80       80       46             1.7     62032.83    22.28    0.019    0.019     0.031
1.18-1.09       78       78       46             1.7     50168.07    19.38    0.021    0.021     0.036
1.09-1.02       70       70       46             1.5     33219.86    14.74    0.025    0.026     0.041
1.02-0.96       59       59       46             1.3     38286.57    17.57    0.029    0.029     0.040
0.96-0.92       66       65       46             1.4     29256.25    15.71    0.021    0.021     0.040
0.92-0.87       73       73       46             1.6     28609.87    16.75    0.025    0.025     0.039
0.87-0.84       63       63       46             1.4     26600.54    17.77    0.013    0.013     0.035
0.84-0.79       66       65       51             1.3     23112.41    20.40    0.026    0.026     0.035
------------------------------------------------------------------------------------------------------
 inf-0.79      684      682      465             1.5     50082.45    20.45    0.017    0.017     0.030
 inf-0.84      626      625      420             1.5     52548.83    20.44    0.017    0.017     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.42       57      280       46   16.4      1.2     95926.10    36.26    0.005    0.015
1.42-1.28       72       98       46   46.9      1.6    111945.70    37.98    0.011    0.015
1.28-1.18       80       97       46   47.4      1.7     62032.83    29.65    0.019    0.023
1.18-1.09       78      121       46   38.0      1.7     50168.07    25.86    0.021    0.027
1.09-1.02       70      135       46   34.1      1.5     33219.86    19.41    0.025    0.032
1.02-0.96       59      140       46   32.9      1.3     38286.57    20.58    0.029    0.031
0.96-0.92       65      118       46   39.0      1.4     29256.25    19.94    0.021    0.025
0.92-0.87       73      149       46   30.9      1.6     28609.87    22.20    0.025    0.027
0.87-0.84       63      137       46   33.6      1.4     26600.54    21.85    0.013    0.023
0.84-0.79       65      256       51   19.9      1.3     23112.41    24.42    0.026    0.023
--------------------------------------------------------------------------------------------
 inf-0.79      682     1544      465   30.1      1.5     50082.45    25.87    0.017    0.022
 inf-0.84      625     1313      420   32.0      1.5     52548.83    25.98    0.017    0.022
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
AC5 unit cell: 13.07932 8.50690 14.04409 89.98547 119.29781 90.01856
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:39:02 2024)
ID: 15908; threads 114; handles 6803; mem 846716.00 (6941100.00)kB; time: 12w 4d 20h 42m 10s

MEMORY INFO: Memory PF:20542.0, Ph:12251.0, V:6778.0;  
MEMORY INFO: Process info - Handles: 6805, Memory: PF:826.9,peak PF: 1472.8, WS: 607.4, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20542.0, Ph:12249.0, V:6780.0;  
MEMORY INFO: Process info - Handles: 6804, Memory: PF:828.7,peak PF: 1472.8, WS: 609.2, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:39:02 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000031    0.000027    0.000036 )
      -0.051560   -0.116815    0.048314   (  0.000010    0.000008    0.000011 )
       0.110636   -0.104034    0.040459   (  0.000020    0.000017    0.000023 )
     13.06178 (    0.00172 )     8.54340 (    0.00146 )    14.10224 (    0.00301 )
     89.93928 (    0.01556 )   119.45447 (    0.01798 )    89.58629 (    0.01226 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:39:02 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000031    0.000027    0.000036 )
      -0.051560   -0.116815    0.048314   (  0.000010    0.000008    0.000011 )
       0.110636   -0.104034    0.040459   (  0.000020    0.000017    0.000023 )
   M - matrix:
       0.018221   -0.000026    0.008313   (  0.000006    0.000004    0.000005 )
      -0.000026    0.032742   -0.000013   (  0.000004    0.000006    0.000005 )
       0.008313   -0.000013    0.015847   (  0.000005    0.000005    0.000008 )
    unit cell:
      13.0618(17)   8.5434(15) 14.102(3)        
      89.939(16)  119.454(18)  89.586(12) 
      V = 1370.2(4) 
    unit cell:
      13.075(2)   8.5076(3) 14.046(4)       
      90.0      119.24(3)   90.0      
      V = 1363.4(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_101.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_101.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
PROFFITPEAK info: 356 peaks in the peak location table
UB fit with 174 obs out of 195 (total:195,skipped:0) (89.23%)
   UB - matrix:
       0.059018    0.089874    0.108227   (  0.000049    0.000068    0.000070 )
      -0.051311   -0.118110    0.048059   (  0.000049    0.000068    0.000070 )
       0.109768   -0.103529    0.039453   (  0.000042    0.000059    0.000061 )
   M - matrix:
       0.018165    0.000000    0.008252   (  0.000012    0.000012    0.000010 )
       0.000000    0.032746   -0.000034   (  0.000012    0.000024    0.000015 )
       0.008252   -0.000034    0.015579   (  0.000010    0.000015    0.000017 )
    unit cell:
      13.117(6)   8.513(4) 14.164(8)       
      89.90(4)  119.38(5)  90.05(4)  
      V = 1378(1) 
UB fit with 174 obs out of 195 (total:195,skipped:0) (89.23%)
   UB - matrix:
       0.059018    0.089874    0.108227   (  0.000049    0.000068    0.000070 )
      -0.051311   -0.118110    0.048059   (  0.000049    0.000068    0.000070 )
       0.109768   -0.103529    0.039453   (  0.000042    0.000059    0.000061 )
   M - matrix:
       0.018165    0.000000    0.008252   (  0.000012    0.000012    0.000010 )
       0.000000    0.032746   -0.000034   (  0.000012    0.000024    0.000015 )
       0.008252   -0.000034    0.015579   (  0.000010    0.000015    0.000017 )
    unit cell:
      13.117(6)   8.513(4) 14.164(8)       
      89.90(4)  119.38(5)  90.05(4)  
      V = 1378(1) 
OTKP changes: 124 1 1 1 
   No constraint
   UB - matrix:
       0.058675    0.090325    0.108713   (  0.000037    0.000052    0.000054 )
      -0.051701   -0.117913    0.048420   (  0.000026    0.000036    0.000038 )
       0.109974   -0.103648    0.040228   (  0.000040    0.000056    0.000058 )
   M - matrix:
       0.018210   -0.000003    0.008299   (  0.000010    0.000009    0.000009 )
      -0.000003    0.032805   -0.000059   (  0.000009    0.000017    0.000011 )
       0.008299   -0.000059    0.015781   (  0.000009    0.000011    0.000013 )
   Constraint
   UB - matrix:
       0.058675    0.090325    0.108713   (  0.000037    0.000052    0.000054 )
      -0.051701   -0.117913    0.048420   (  0.000026    0.000036    0.000038 )
       0.109974   -0.103648    0.040228   (  0.000040    0.000056    0.000058 )
   M - matrix:
       0.018171    0.000000    0.008274   (  0.000011    0.000000    0.000011 )
       0.000000    0.032787    0.000000   (  0.000000    0.000013    0.000000 )
       0.008274    0.000000    0.015710   (  0.000011    0.000000    0.000016 )
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
    unit cell:
      13.093(4)   8.506(3) 14.064(5)       
      89.83(3)  119.31(4)  90.08(3)  
      V = 1365.7(8) 
    unit cell:
      13.092(7)   8.4975(16) 14.080(10)       
      90.0      119.32(8)    90.0       
      V = 1366(1) 
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
   UB - matrix:
       0.058675    0.090325    0.108713   (  0.000037    0.000052    0.000054 )
      -0.051701   -0.117913    0.048420   (  0.000026    0.000036    0.000038 )
       0.109974   -0.103648    0.040228   (  0.000040    0.000056    0.000058 )
   M - matrix:
       0.018210   -0.000003    0.008299   (  0.000010    0.000009    0.000009 )
      -0.000003    0.032805   -0.000059   (  0.000009    0.000017    0.000011 )
       0.008299   -0.000059    0.015781   (  0.000009    0.000011    0.000013 )
    unit cell:
      13.093(4)   8.506(3) 14.064(5)       
      89.83(3)  119.31(4)  90.08(3)  
      V = 1365.7(8) 
OTKP changes: 124 1 1 1 
   No constraint
   UB - matrix:
       0.058674    0.090326    0.108713   (  0.000037    0.000052    0.000054 )
      -0.051702   -0.117912    0.048421   (  0.000026    0.000036    0.000038 )
       0.109974   -0.103649    0.040229   (  0.000040    0.000056    0.000058 )
   M - matrix:
       0.018210   -0.000003    0.008299   (  0.000010    0.000009    0.000009 )
      -0.000003    0.032805   -0.000059   (  0.000009    0.000017    0.000011 )
       0.008299   -0.000059    0.015782   (  0.000009    0.000011    0.000013 )
   Constraint
   UB - matrix:
       0.058674    0.090326    0.108713   (  0.000037    0.000052    0.000054 )
      -0.051702   -0.117912    0.048421   (  0.000026    0.000036    0.000038 )
       0.109974   -0.103649    0.040229   (  0.000040    0.000056    0.000058 )
   M - matrix:
       0.018172    0.000000    0.008274   (  0.000011    0.000000    0.000011 )
       0.000000    0.032788    0.000000   (  0.000000    0.000013    0.000000 )
       0.008274    0.000000    0.015710   (  0.000011    0.000000    0.000016 )
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
    unit cell:
      13.093(4)   8.506(3) 14.064(5)       
      89.83(3)  119.31(4)  90.08(3)  
      V = 1365.7(8) 
    unit cell:
      13.092(7)   8.4975(16) 14.080(10)       
      90.0      119.32(8)    90.0       
      V = 1366(1) 
195 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.694)
HKL list info: 1266 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058674    0.090326    0.108713   (  0.000037    0.000052    0.000054 )
      -0.051702   -0.117912    0.048421   (  0.000026    0.000036    0.000038 )
       0.109974   -0.103649    0.040229   (  0.000040    0.000056    0.000058 )
   M - matrix:
       0.018210   -0.000003    0.008299   (  0.000010    0.000009    0.000009 )
      -0.000003    0.032805   -0.000059   (  0.000009    0.000017    0.000011 )
       0.008299   -0.000059    0.015782   (  0.000009    0.000011    0.000013 )
   Constraint
   UB - matrix:
       0.058674    0.090326    0.108713   (  0.000037    0.000052    0.000054 )
      -0.051702   -0.117912    0.048421   (  0.000026    0.000036    0.000038 )
       0.109974   -0.103649    0.040229   (  0.000040    0.000056    0.000058 )
   M - matrix:
       0.018172    0.000000    0.008274   (  0.000011    0.000000    0.000011 )
       0.000000    0.032788    0.000000   (  0.000000    0.000013    0.000000 )
       0.008274    0.000000    0.015710   (  0.000011    0.000000    0.000016 )
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
    unit cell:
      13.093(4)   8.506(3) 14.064(5)       
      89.83(3)  119.31(4)  90.08(3)  
      V = 1365.7(8) 
    unit cell:
      13.092(7)   8.4975(16) 14.080(10)       
      90.0      119.32(8)    90.0       
      V = 1366(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
46 of 351 peaks identified as outliers and rejected
305 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
305 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2.tabbin file
305 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.50  |        31    |    1.153 ( 0.184)   |    0.812 ( 0.152)   |    0.569 ( 0.307)   |
  1.50- 1.38  |        31    |    1.075 ( 0.203)   |    0.750 ( 0.137)   |    0.566 ( 0.227)   |
  1.37- 1.27  |        31    |    1.010 ( 0.182)   |    0.755 ( 0.187)   |    0.588 ( 0.226)   |
  1.27- 1.19  |        31    |    1.162 ( 0.207)   |    0.791 ( 0.158)   |    0.566 ( 0.174)   |
  1.19- 1.11  |        31    |    1.134 ( 0.130)   |    0.858 ( 0.130)   |    0.574 ( 0.206)   |
  1.11- 1.06  |        31    |    1.025 ( 0.184)   |    0.857 ( 0.150)   |    0.601 ( 0.249)   |
  1.06- 0.96  |        31    |    1.120 ( 0.173)   |    1.017 ( 0.178)   |    0.596 ( 0.180)   |
  0.96- 0.90  |        31    |    1.174 ( 0.210)   |    1.120 ( 0.184)   |    0.693 ( 0.162)   |
  0.90- 0.86  |        31    |    1.110 ( 0.208)   |    1.120 ( 0.189)   |    0.852 ( 0.178)   |
  0.86- 0.82  |        26    |    1.201 ( 0.142)   |    1.063 ( 0.214)   |    0.988 ( 0.314)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       305    |    1.115 ( 0.194)   |    0.912 ( 0.221)   |    0.654 ( 0.263)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
UB fit with 305 obs out of 305 (total:305,skipped:0) (100.00%)
   UB - matrix:
       0.058696    0.090177    0.108845   (  0.000012    0.000016    0.000016 )
      -0.051703   -0.117793    0.048347   (  0.000011    0.000015    0.000016 )
       0.109852   -0.103616    0.040057   (  0.000009    0.000011    0.000012 )
   M - matrix:
       0.018186    0.000001    0.008289   (  0.000003    0.000003    0.000002 )
       0.000001    0.032743   -0.000030   (  0.000003    0.000005    0.000003 )
       0.008289   -0.000030    0.015789   (  0.000002    0.000003    0.000004 )
    unit cell:
      13.0981(12)   8.5137(9) 14.0571(17)       
      89.912(9)   119.288(11) 90.045(8)   
      V = 1367.2(2) 
OTKP changes: 305 1 1 1 
   No constraint
   UB - matrix:
       0.058626    0.090391    0.108901   (  0.000011    0.000014    0.000014 )
      -0.051685   -0.117968    0.048353   (  0.000009    0.000012    0.000012 )
       0.110102   -0.103573    0.040231   (  0.000010    0.000013    0.000013 )
   M - matrix:
       0.018231   -0.000007    0.008315   (  0.000003    0.000002    0.000002 )
      -0.000007    0.032814   -0.000027   (  0.000002    0.000005    0.000003 )
       0.008315   -0.000027    0.015816   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058626    0.090391    0.108901   (  0.000011    0.000014    0.000014 )
      -0.051685   -0.117968    0.048353   (  0.000009    0.000012    0.000012 )
       0.110102   -0.103573    0.040231   (  0.000010    0.000013    0.000013 )
   M - matrix:
       0.018222    0.000000    0.008298   (  0.000003    0.000000    0.000003 )
       0.000000    0.032810    0.000000   (  0.000000    0.000003    0.000000 )
       0.008298    0.000000    0.015765   (  0.000003    0.000000    0.000004 )
UB fit with 305 obs out of 305 (total:305,skipped:0) (100.00%)
    unit cell:
      13.0860(11)   8.5045(8) 14.0495(14)       
      89.931(8)   119.319(10) 90.019(7)   
      V = 1363.3(2) 
    unit cell:
      13.0803(18)   8.4997(4) 14.063(2)       
      90.0        119.31(2)   90.0      
      V = 1363.3(3) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.679)
HKL list info: 1266 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058626    0.090391    0.108901   (  0.000011    0.000014    0.000014 )
      -0.051685   -0.117968    0.048353   (  0.000009    0.000012    0.000012 )
       0.110102   -0.103573    0.040231   (  0.000010    0.000013    0.000013 )
   M - matrix:
       0.018231   -0.000007    0.008315   (  0.000003    0.000002    0.000002 )
      -0.000007    0.032814   -0.000027   (  0.000002    0.000005    0.000003 )
       0.008315   -0.000027    0.015816   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058626    0.090391    0.108901   (  0.000011    0.000014    0.000014 )
      -0.051685   -0.117968    0.048353   (  0.000009    0.000012    0.000012 )
       0.110102   -0.103573    0.040231   (  0.000010    0.000013    0.000013 )
   M - matrix:
       0.018222    0.000000    0.008298   (  0.000003    0.000000    0.000003 )
       0.000000    0.032810    0.000000   (  0.000000    0.000003    0.000000 )
       0.008298    0.000000    0.015765   (  0.000003    0.000000    0.000004 )
UB fit with 305 obs out of 305 (total:305,skipped:0) (100.00%)
    unit cell:
      13.0860(11)   8.5045(8) 14.0495(14)       
      89.931(8)   119.319(10) 90.019(7)   
      V = 1363.3(2) 
    unit cell:
      13.0803(18)   8.4997(4) 14.063(2)       
      90.0        119.31(2)   90.0      
      V = 1363.3(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 305 obs out of 305 (total:305,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
35 of 352 peaks identified as outliers and rejected
317 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
317 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2.tabbin file
317 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=93, end=142,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_93.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_93.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_93.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=143, end=192,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_143.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_143.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_143.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=193, end=242,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_153.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.rpb
PROFFITPEAK info: 270 peaks in the peak location table
UB fit with 126 obs out of 127 (total:127,skipped:0) (99.21%)
   UB - matrix:
       0.058996    0.089747    0.108834   (  0.000122    0.000155    0.000047 )
      -0.050921   -0.117168    0.049124   (  0.000155    0.000197    0.000059 )
       0.111252   -0.101849    0.040549   (  0.000196    0.000249    0.000075 )
   M - matrix:
       0.018451   -0.000070    0.008430   (  0.000049    0.000042    0.000020 )
      -0.000070    0.032156   -0.000118   (  0.000042    0.000074    0.000025 )
       0.008430   -0.000118    0.015902   (  0.000020    0.000025    0.000013 )
    unit cell:
      13.029(18)   8.591(10) 14.034(12)       
      89.75(8)   119.48(11)  89.98(10)  
      V = 1367(3) 
UB fit with 126 obs out of 127 (total:127,skipped:0) (99.21%)
   UB - matrix:
       0.058996    0.089747    0.108834   (  0.000122    0.000155    0.000047 )
      -0.050921   -0.117168    0.049124   (  0.000155    0.000197    0.000059 )
       0.111252   -0.101849    0.040549   (  0.000196    0.000249    0.000075 )
   M - matrix:
       0.018451   -0.000070    0.008430   (  0.000049    0.000042    0.000020 )
      -0.000070    0.032156   -0.000118   (  0.000042    0.000074    0.000025 )
       0.008430   -0.000118    0.015902   (  0.000020    0.000025    0.000013 )
    unit cell:
      13.029(18)   8.591(10) 14.034(12)       
      89.75(8)   119.48(11)  89.98(10)  
      V = 1367(3) 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
   No constraint
   UB - matrix:
       0.057866    0.089693    0.108197   (  0.000048    0.000062    0.000018 )
      -0.051808   -0.116434    0.047458   (  0.000057    0.000073    0.000022 )
       0.108985   -0.102967    0.039980   (  0.000062    0.000079    0.000024 )
   M - matrix:
       0.017910    0.000001    0.008159   (  0.000016    0.000014    0.000007 )
       0.000001    0.032204    0.000062   (  0.000014    0.000026    0.000009 )
       0.008159    0.000062    0.015557   (  0.000007    0.000009    0.000005 )
   Constraint
   UB - matrix:
       0.057866    0.089693    0.108197   (  0.000048    0.000062    0.000018 )
      -0.051808   -0.116434    0.047458   (  0.000057    0.000073    0.000022 )
       0.108985   -0.102967    0.039980   (  0.000062    0.000079    0.000024 )
   M - matrix:
       0.018020    0.000000    0.008137   (  0.000036    0.000000    0.000010 )
       0.000000    0.032132    0.000000   (  0.000000    0.000072    0.000000 )
       0.008137    0.000000    0.015553   (  0.000010    0.000000    0.000007 )
UB fit with 126 obs out of 127 (total:127,skipped:0) (99.21%)
    unit cell:
      13.195(6)   8.585(3) 14.158(4)       
      90.18(3)  119.26(4)  89.91(3)  
      V = 1399.1(9) 
    unit cell:
      13.147(18)   8.605(10) 14.152(7)       
      90.0       119.08(11)  90.0      
      V = 1399(3) 
UB fit with 126 obs out of 127 (total:127,skipped:0) (99.21%)
   UB - matrix:
       0.057866    0.089693    0.108197   (  0.000048    0.000062    0.000018 )
      -0.051808   -0.116434    0.047458   (  0.000057    0.000073    0.000022 )
       0.108985   -0.102967    0.039980   (  0.000062    0.000079    0.000024 )
   M - matrix:
       0.017910    0.000001    0.008159   (  0.000016    0.000014    0.000007 )
       0.000001    0.032204    0.000062   (  0.000014    0.000026    0.000009 )
       0.008159    0.000062    0.015557   (  0.000007    0.000009    0.000005 )
    unit cell:
      13.195(6)   8.585(3) 14.158(4)       
      90.18(3)  119.26(4)  89.91(3)  
      V = 1399.1(9) 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
127 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Run 3 Omega scan: (-31.000 - 24.000,110 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=44.000)
HKL list info: 593 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.057866    0.089693    0.108197   (  0.000048    0.000062    0.000018 )
      -0.051808   -0.116434    0.047458   (  0.000057    0.000073    0.000022 )
       0.108985   -0.102967    0.039980   (  0.000062    0.000079    0.000024 )
   M - matrix:
       0.017910    0.000001    0.008159   (  0.000016    0.000014    0.000007 )
       0.000001    0.032204    0.000062   (  0.000014    0.000026    0.000009 )
       0.008159    0.000062    0.015557   (  0.000007    0.000009    0.000005 )
   Constraint
   UB - matrix:
       0.057866    0.089693    0.108197   (  0.000048    0.000062    0.000018 )
      -0.051808   -0.116434    0.047458   (  0.000057    0.000073    0.000022 )
       0.108985   -0.102967    0.039980   (  0.000062    0.000079    0.000024 )
   M - matrix:
       0.018020    0.000000    0.008137   (  0.000036    0.000000    0.000010 )
       0.000000    0.032132    0.000000   (  0.000000    0.000072    0.000000 )
       0.008137    0.000000    0.015553   (  0.000010    0.000000    0.000007 )
UB fit with 126 obs out of 127 (total:127,skipped:0) (99.21%)
    unit cell:
      13.195(6)   8.585(3) 14.158(4)       
      90.18(3)  119.26(4)  89.91(3)  
      V = 1399.1(9) 
    unit cell:
      13.147(18)   8.605(10) 14.152(7)       
      90.0       119.08(11)  90.0      
      V = 1399(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 126 obs out of 127 (total:127,skipped:0) (99.21%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=93, end=142,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_93.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_93.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_93.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=143, end=192,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_143.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_143.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_143.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=193, end=242,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.rpb
8 of 164 peaks identified as outliers and rejected
156 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
156 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3.tabbin file
156 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.73- 2.97  |        16    |    1.192 ( 0.171)   |    0.836 ( 0.176)   |    0.566 ( 0.310)   |
  2.96- 2.18  |        16    |    1.099 ( 0.192)   |    0.777 ( 0.131)   |    0.540 ( 0.259)   |
  2.14- 1.83  |        16    |    1.108 ( 0.097)   |    0.834 ( 0.173)   |    0.557 ( 0.276)   |
  1.75- 1.60  |        16    |    1.104 ( 0.123)   |    0.839 ( 0.151)   |    0.680 ( 0.250)   |
  1.57- 1.45  |        16    |    1.107 ( 0.186)   |    0.774 ( 0.130)   |    0.581 ( 0.192)   |
  1.43- 1.35  |        16    |    0.981 ( 0.217)   |    0.738 ( 0.190)   |    0.556 ( 0.205)   |
  1.35- 1.28  |        16    |    1.136 ( 0.156)   |    0.768 ( 0.171)   |    0.488 ( 0.227)   |
  1.28- 1.18  |        16    |    1.082 ( 0.211)   |    0.863 ( 0.201)   |    0.575 ( 0.190)   |
  1.18- 1.11  |        16    |    1.139 ( 0.116)   |    0.876 ( 0.098)   |    0.614 ( 0.098)   |
  1.10- 1.06  |        12    |    1.057 ( 0.282)   |    0.964 ( 0.151)   |    0.685 ( 0.221)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.73- 1.06  |       156    |    1.102 ( 0.187)   |    0.823 ( 0.171)   |    0.582 ( 0.237)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.057926    0.089520    0.108245   (  0.000023    0.000028    0.000008 )
      -0.051763   -0.116822    0.047492   (  0.000023    0.000028    0.000008 )
       0.109024   -0.103206    0.040046   (  0.000025    0.000031    0.000008 )
   M - matrix:
       0.017921   -0.000019    0.008178   (  0.000007    0.000006    0.000003 )
      -0.000019    0.032313    0.000009   (  0.000006    0.000010    0.000004 )
       0.008178    0.000009    0.015576   (  0.000003    0.000004    0.000002 )
    unit cell:
      13.197(2)    8.5702(14) 14.1554(19)       
      90.052(12) 119.306(16)  89.934(14)  
      V = 1396.1(4) 
OTKP changes: 156 1 1 1 
OTKP changes: 156 1 1 1 
OTKP changes: 156 1 1 1 
OTKP changes: 156 1 1 1 
OTKP changes: 156 1 1 1 
OTKP changes: 156 1 1 1 

*** 3D peak analysis started - run 3 (2nd cycle) ***
Run 3 Omega scan: (-31.000 - 24.000,110 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=44.000)
HKL list info: 592 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.057926    0.089520    0.108245   (  0.000023    0.000028    0.000008 )
      -0.051763   -0.116822    0.047492   (  0.000023    0.000028    0.000008 )
       0.109024   -0.103206    0.040046   (  0.000025    0.000031    0.000008 )
   M - matrix:
       0.017921   -0.000019    0.008178   (  0.000007    0.000006    0.000003 )
      -0.000019    0.032313    0.000009   (  0.000006    0.000010    0.000004 )
       0.008178    0.000009    0.015576   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.057926    0.089520    0.108245   (  0.000023    0.000028    0.000008 )
      -0.051763   -0.116822    0.047492   (  0.000023    0.000028    0.000008 )
       0.109024   -0.103206    0.040046   (  0.000025    0.000031    0.000008 )
   M - matrix:
       0.017935    0.000000    0.008164   (  0.000015    0.000000    0.000004 )
       0.000000    0.032422    0.000000   (  0.000000    0.000027    0.000000 )
       0.008164    0.000000    0.015569   (  0.000004    0.000000    0.000002 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
      13.197(2)    8.5702(14) 14.1554(19)       
      90.052(12) 119.306(16)  89.934(14)  
      V = 1396.1(4) 
    unit cell:
      13.195(7)   8.563(3) 14.162(3)       
      90.0      119.25(4)  90.0      
      V = 1396.1(10) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=93, end=142,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_93.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_93.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_93.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=143, end=192,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_143.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_143.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_143.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=193, end=242,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.rpb
5 of 165 peaks identified as outliers and rejected
160 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
160 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3.tabbin file
160 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.73- 3.03  |        16    |    1.130 ( 0.206)   |    0.843 ( 0.182)   |    0.762 ( 0.565)   |
  3.02- 2.22  |        16    |    1.127 ( 0.174)   |    0.792 ( 0.121)   |    0.528 ( 0.259)   |
  2.22- 1.83  |        16    |    1.136 ( 0.189)   |    0.891 ( 0.280)   |    0.629 ( 0.327)   |
  1.83- 1.60  |        16    |    1.096 ( 0.133)   |    0.811 ( 0.135)   |    0.667 ( 0.282)   |
  1.60- 1.45  |        16    |    1.103 ( 0.186)   |    0.785 ( 0.168)   |    0.539 ( 0.155)   |
  1.45- 1.38  |        16    |    1.053 ( 0.146)   |    0.778 ( 0.171)   |    0.582 ( 0.210)   |
  1.37- 1.28  |        16    |    0.993 ( 0.226)   |    0.715 ( 0.158)   |    0.538 ( 0.183)   |
  1.28- 1.22  |        16    |    1.142 ( 0.141)   |    0.863 ( 0.192)   |    0.481 ( 0.211)   |
  1.20- 1.13  |        16    |    1.079 ( 0.232)   |    0.869 ( 0.125)   |    0.579 ( 0.141)   |
  1.12- 1.06  |        16    |    1.057 ( 0.232)   |    0.893 ( 0.077)   |    0.629 ( 0.161)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.73- 1.06  |       160    |    1.092 ( 0.195)   |    0.824 ( 0.178)   |    0.593 ( 0.287)   |

Optimal grid size for profile fitting: 7 x 7


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.5  |        70    |    1.123 ( 0.186)   |    1.014 ( 0.253)   |    0.712 ( 0.350)   |
 10.5-13.6  |        70    |    1.120 ( 0.165)   |    0.949 ( 0.210)   |    0.672 ( 0.301)   |
 13.7-16.5  |        70    |    1.117 ( 0.198)   |    0.936 ( 0.236)   |    0.690 ( 0.237)   |
 16.5-19.5  |        70    |    1.093 ( 0.162)   |    0.960 ( 0.266)   |    0.691 ( 0.253)   |
 19.6-22.0  |        70    |    1.118 ( 0.176)   |    0.932 ( 0.235)   |    0.663 ( 0.259)   |
 22.1-24.6  |        70    |    1.155 ( 0.201)   |    0.929 ( 0.207)   |    0.643 ( 0.245)   |
 24.6-28.5  |        70    |    1.135 ( 0.211)   |    0.907 ( 0.176)   |    0.621 ( 0.249)   |
 28.5-31.9  |        70    |    1.134 ( 0.221)   |    0.902 ( 0.222)   |    0.647 ( 0.265)   |
 31.9-35.2  |        70    |    1.082 ( 0.257)   |    0.800 ( 0.222)   |    0.633 ( 0.240)   |
 35.3-44.0  |        69    |    1.141 ( 0.240)   |    0.822 ( 0.175)   |    0.584 ( 0.191)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |       699    |    1.122 ( 0.205)   |    0.915 ( 0.230)   |    0.656 ( 0.265)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0002 b=0.99
 e2 dimension: a=-0.0061 b=1.14
 e3 dimension: a=-0.0052 b=1.12

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:        99
Maximum peak integral for reflections I/sig<=    100 - raw:      9969 lp-corr:     11258
Maximum peak integral for reflections I/sig<=  10000 - raw:     53854 lp-corr:     17889
PROFFITPEAK - Finished at Mon Feb 19 09:39:11 2024
PROFFITMAIN - Started at Mon Feb 19 09:39:11 2024
OTKP changes: 699 3 3 3 
OTKP changes: 699 3 3 3 
   No constraint
   UB - matrix:
       0.058702    0.090084    0.108991   (  0.000011    0.000011    0.000010 )
      -0.051763   -0.117627    0.048268   (  0.000011    0.000010    0.000009 )
       0.109864   -0.103645    0.040015   (  0.000009    0.000009    0.000008 )
   M - matrix:
       0.018195   -0.000010    0.008296   (  0.000003    0.000002    0.000002 )
      -0.000010    0.032694   -0.000007   (  0.000002    0.000004    0.000002 )
       0.008296   -0.000007    0.015810   (  0.000002    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058702    0.090084    0.108991   (  0.000011    0.000011    0.000010 )
      -0.051763   -0.117627    0.048268   (  0.000011    0.000010    0.000009 )
       0.109864   -0.103645    0.040015   (  0.000009    0.000009    0.000008 )
   M - matrix:
       0.018189    0.000000    0.008281   (  0.000002    0.000000    0.000002 )
       0.000000    0.032734    0.000000   (  0.000000    0.000002    0.000000 )
       0.008281    0.000000    0.015765   (  0.000002    0.000000    0.000002 )
UB fit with 699 obs out of 699 (total:699,skipped:0) (100.00%)
    unit cell:
      13.0939(10)   8.5202(7) 14.0470(12)       
      89.994(6)   119.282(8)  89.982(6)   
      V = 1366.88(18) 
    unit cell:
      13.0917(13)   8.5122(2) 14.0619(13)       
      90.0        119.277(13) 90.0        
      V = 1366.88(19) 
Run 1 has been already processed

*** 3D integration started - run 2 (iprocessrunproffitmain) ***

Discarded reflections (start of 2, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
   UB - matrix:
       0.058667    0.090261    0.108871   (  0.000010    0.000014    0.000014 )
      -0.051758   -0.117655    0.048341   (  0.000012    0.000016    0.000017 )
       0.109888   -0.103592    0.040085   (  0.000008    0.000011    0.000011 )
   M - matrix:
       0.018196    0.000001    0.008290   (  0.000002    0.000003    0.000002 )
       0.000001    0.032721   -0.000013   (  0.000003    0.000005    0.000003 )
       0.008290   -0.000013    0.015796   (  0.000002    0.000003    0.000004 )
    unit cell:
      13.0925(12)   8.5166(9) 14.0519(16)       
      89.960(9)   119.273(11) 90.023(8)   
      V = 1366.8(2) 
OTKP changes: 317 1 1 1 
   No constraint
   UB - matrix:
       0.058625    0.090398    0.108915   (  0.000009    0.000013    0.000013 )
      -0.051676   -0.117970    0.048341   (  0.000008    0.000011    0.000011 )
       0.110124   -0.103545    0.040226   (  0.000009    0.000012    0.000013 )
   M - matrix:
       0.018235   -0.000007    0.008317   (  0.000002    0.000002    0.000002 )
      -0.000007    0.032810   -0.000022   (  0.000002    0.000004    0.000003 )
       0.008317   -0.000022    0.015817   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058625    0.090398    0.108915   (  0.000009    0.000013    0.000013 )
      -0.051676   -0.117970    0.048341   (  0.000008    0.000011    0.000011 )
       0.110124   -0.103545    0.040226   (  0.000009    0.000012    0.000013 )
   M - matrix:
       0.018224    0.000000    0.008299   (  0.000003    0.000000    0.000003 )
       0.000000    0.032810    0.000000   (  0.000000    0.000003    0.000000 )
       0.008299    0.000000    0.015773   (  0.000003    0.000000    0.000003 )
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
    unit cell:
      13.0850(11)   8.5050(7) 14.0493(13)       
      89.945(7)   119.322(9)  90.013(7)   
      V = 1363.2(2) 
    unit cell:
      13.0804(17)   8.5006(4) 14.060(2)       
      90.0        119.31(2)   90.0      
      V = 1363.2(3) 
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
HKL list info: 1230 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058625    0.090398    0.108915   (  0.000009    0.000013    0.000013 )
      -0.051676   -0.117970    0.048341   (  0.000008    0.000011    0.000011 )
       0.110124   -0.103545    0.040226   (  0.000009    0.000012    0.000013 )
   M - matrix:
       0.018235   -0.000007    0.008317   (  0.000002    0.000002    0.000002 )
      -0.000007    0.032810   -0.000022   (  0.000002    0.000004    0.000003 )
       0.008317   -0.000022    0.015817   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058625    0.090398    0.108915   (  0.000009    0.000013    0.000013 )
      -0.051676   -0.117970    0.048341   (  0.000008    0.000011    0.000011 )
       0.110124   -0.103545    0.040226   (  0.000009    0.000012    0.000013 )
   M - matrix:
       0.018224    0.000000    0.008299   (  0.000003    0.000000    0.000003 )
       0.000000    0.032810    0.000000   (  0.000000    0.000003    0.000000 )
       0.008299    0.000000    0.015773   (  0.000003    0.000000    0.000003 )
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
    unit cell:
      13.0850(11)   8.5050(7) 14.0493(13)       
      89.945(7)   119.322(9)  90.013(7)   
      V = 1363.2(2) 
    unit cell:
      13.0804(17)   8.5006(4) 14.060(2)       
      90.0        119.31(2)   90.0      
      V = 1363.2(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.058625    0.090398    0.108915   (  0.000009    0.000013    0.000013 )
      -0.051676   -0.117970    0.048341   (  0.000008    0.000011    0.000011 )
       0.110124   -0.103545    0.040226   (  0.000009    0.000012    0.000013 )
   M - matrix:
       0.018235   -0.000007    0.008317   (  0.000002    0.000002    0.000002 )
      -0.000007    0.032810   -0.000022   (  0.000002    0.000004    0.000003 )
       0.008317   -0.000022    0.015817   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058625    0.090398    0.108915   (  0.000009    0.000013    0.000013 )
      -0.051676   -0.117970    0.048341   (  0.000008    0.000011    0.000011 )
       0.110124   -0.103545    0.040226   (  0.000009    0.000012    0.000013 )
   M - matrix:
       0.018224    0.000000    0.008299   (  0.000003    0.000000    0.000003 )
       0.000000    0.032810    0.000000   (  0.000000    0.000003    0.000000 )
       0.008299    0.000000    0.015773   (  0.000003    0.000000    0.000003 )
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
    unit cell:
      13.0850(11)   8.5050(7) 14.0493(13)       
      89.945(7)   119.322(9)  90.013(7)   
      V = 1363.2(2) 
    unit cell:
      13.0804(17)   8.5006(4) 14.060(2)       
      90.0        119.31(2)   90.0      
      V = 1363.2(3) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=   -125.32 ph=   -150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=182, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=133, end=182,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_2_133.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_2_133.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 2: 27 0
Discarded reflections (end of 2, iprocessrunproffitmain):
 27 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 2 ***


*** 3D integration started - run 3 (iprocessrunproffitmain) ***

Discarded reflections (start of 3, iprocessrunproffitmain):
 27 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
       0.058962    0.089843    0.108952   (  0.000043    0.000054    0.000015 )
      -0.051651   -0.117299    0.048263   (  0.000041    0.000051    0.000014 )
       0.109950   -0.103529    0.039926   (  0.000036    0.000045    0.000012 )
   M - matrix:
       0.018233   -0.000027    0.008321   (  0.000010    0.000010    0.000006 )
      -0.000027    0.032549   -0.000006   (  0.000010    0.000018    0.000007 )
       0.008321   -0.000006    0.015794   (  0.000006    0.000007    0.000004 )
    unit cell:
      13.091(4)   8.539(2) 14.065(3)       
      90.02(2)  119.36(3)  89.94(2)  
      V = 1370.3(6) 
OTKP changes: 160 1 1 1 
OTKP changes: 160 1 1 1 
OTKP changes: 160 1 1 1 
   No constraint
   UB - matrix:
       0.058446    0.089878    0.108648   (  0.000016    0.000020    0.000005 )
      -0.051772   -0.117311    0.047908   (  0.000022    0.000027    0.000007 )
       0.109416   -0.103708    0.039889   (  0.000021    0.000026    0.000007 )
   M - matrix:
       0.018068   -0.000021    0.008234   (  0.000005    0.000005    0.000002 )
      -0.000021    0.032595    0.000008   (  0.000005    0.000009    0.000003 )
       0.008234    0.000008    0.015691   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.058446    0.089878    0.108648   (  0.000016    0.000020    0.000005 )
      -0.051772   -0.117311    0.047908   (  0.000022    0.000027    0.000007 )
       0.109416   -0.103708    0.039889   (  0.000021    0.000026    0.000007 )
   M - matrix:
       0.018091    0.000000    0.008230   (  0.000010    0.000000    0.000002 )
       0.000000    0.032649    0.000000   (  0.000000    0.000018    0.000000 )
       0.008230    0.000000    0.015685   (  0.000002    0.000000    0.000002 )
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
    unit cell:
      13.139(2)    8.5330(12) 14.0998(15)       
      90.051(10) 119.278(14)  89.932(12)  
      V = 1378.9(3) 
    unit cell:
      13.134(5)   8.530(2) 14.1056(17)       
      90.0      119.25(3)  90.0        
      V = 1378.9(6) 
Run 3 Omega scan: (-31.000 - 24.000,110 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.703)
HKL list info: 561 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058446    0.089878    0.108648   (  0.000016    0.000020    0.000005 )
      -0.051772   -0.117311    0.047908   (  0.000022    0.000027    0.000007 )
       0.109416   -0.103708    0.039889   (  0.000021    0.000026    0.000007 )
   M - matrix:
       0.018068   -0.000021    0.008234   (  0.000005    0.000005    0.000002 )
      -0.000021    0.032595    0.000008   (  0.000005    0.000009    0.000003 )
       0.008234    0.000008    0.015691   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.058446    0.089878    0.108648   (  0.000016    0.000020    0.000005 )
      -0.051772   -0.117311    0.047908   (  0.000022    0.000027    0.000007 )
       0.109416   -0.103708    0.039889   (  0.000021    0.000026    0.000007 )
   M - matrix:
       0.018091    0.000000    0.008230   (  0.000010    0.000000    0.000002 )
       0.000000    0.032649    0.000000   (  0.000000    0.000018    0.000000 )
       0.008230    0.000000    0.015685   (  0.000002    0.000000    0.000002 )
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
    unit cell:
      13.139(2)    8.5330(12) 14.0998(15)       
      90.051(10) 119.278(14)  89.932(12)  
      V = 1378.9(3) 
    unit cell:
      13.134(5)   8.530(2) 14.1056(17)       
      90.0      119.25(3)  90.0        
      V = 1378.9(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 3) *******
   No constraint
   UB - matrix:
       0.058446    0.089878    0.108648   (  0.000016    0.000020    0.000005 )
      -0.051772   -0.117311    0.047908   (  0.000022    0.000027    0.000007 )
       0.109416   -0.103708    0.039889   (  0.000021    0.000026    0.000007 )
   M - matrix:
       0.018068   -0.000021    0.008234   (  0.000005    0.000005    0.000002 )
      -0.000021    0.032595    0.000008   (  0.000005    0.000009    0.000003 )
       0.008234    0.000008    0.015691   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.058446    0.089878    0.108648   (  0.000016    0.000020    0.000005 )
      -0.051772   -0.117311    0.047908   (  0.000022    0.000027    0.000007 )
       0.109416   -0.103708    0.039889   (  0.000021    0.000026    0.000007 )
   M - matrix:
       0.018091    0.000000    0.008230   (  0.000010    0.000000    0.000002 )
       0.000000    0.032649    0.000000   (  0.000000    0.000018    0.000000 )
       0.008230    0.000000    0.015685   (  0.000002    0.000000    0.000002 )
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
    unit cell:
      13.139(2)    8.5330(12) 14.0998(15)       
      90.051(10) 119.278(14)  89.932(12)  
      V = 1378.9(3) 
    unit cell:
      13.134(5)   8.530(2) 14.1056(17)       
      90.0      119.25(3)  90.0        
      V = 1378.9(6) 
*** End best per run unit cell (run 3) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=     74.68 ph=     11.00
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=93, end=142,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_93.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_93.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_93.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=143, end=192,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_143.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_143.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_143.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=93, end=202, width=0.500
  - Required frames: #=50, start=193, end=242,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 3: 5 0
Discarded reflections (end of 3, iprocessrunproffitmain):
 32 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 3 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058593    0.090022    0.108914   (  0.000021    0.000020    0.000018 )
      -0.051780   -0.117815    0.048053   (  0.000011    0.000011    0.000010 )
       0.109969   -0.103682    0.040008   (  0.000015    0.000015    0.000013 )
   M - matrix:
       0.018208   -0.000027    0.008293   (  0.000004    0.000004    0.000003 )
      -0.000027    0.032734   -0.000005   (  0.000004    0.000005    0.000003 )
       0.008293   -0.000005    0.015772   (  0.000003    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058593    0.090022    0.108914   (  0.000021    0.000020    0.000018 )
      -0.051780   -0.117815    0.048053   (  0.000011    0.000011    0.000010 )
       0.109969   -0.103682    0.040008   (  0.000015    0.000015    0.000013 )
   M - matrix:
       0.018190    0.000000    0.008243   (  0.000003    0.000000    0.000003 )
       0.000000    0.032804    0.000000   (  0.000000    0.000003    0.000000 )
       0.008243    0.000000    0.015700   (  0.000003    0.000000    0.000003 )
UB fit with 699 obs out of 699 (total:699,skipped:0) (100.00%)
    unit cell:
      13.0919(14)   8.5149(10) 14.0665(18)       
      90.021(10)  119.300(12)  89.935(9)   
      V = 1367.5(3) 
    unit cell:
      13.0818(19)   8.5039(4) 14.081(2)       
      90.0        119.195(19) 90.0      
      V = 1367.5(3) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 32 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 32 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
2023 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:39:13 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-31.000 - 24.000,110 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.703)
5 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-14.0000 max=53357.0000
PROFFIT INFO: signal sum lp corr: min=-15.3821 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=75.0000
PROFFIT INFO: background sum sig2: min=98.0000 max=443.0000
PROFFIT INFO: num of signal pixels: min=102 max=571
PROFFIT INFO: Inet: min=-319.0353 max=738113.7500
PROFFIT INFO: sig(Inet): min=32.4295 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.92 max=226.13
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      554    1020    1092    1119    1149    1258    1445    1706    1941    2006    2018
Percent     27.5    50.5    54.1    55.5    56.9    62.3    71.6    84.5    96.2    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2023    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2023    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-    102128           201        228149.17          67.26     100.00
    102067-     34393           201         63374.68          33.83     100.00
     34198-     12290           201         22552.53          19.88     100.00
     12278-      2847           201          6841.41          10.51     100.00
      2807-       173           201          1001.25           3.14      47.26
       173-        72           201           102.78           0.59       0.00
        71-        45           201            60.49           0.40       0.00
        45-       -57           201           -22.24          -0.20       0.00
       -57-       -74           201           -65.47          -0.48       0.00
       -74-      -319           209          -112.39          -0.92       0.00
------------------------------------------------------------------------------------
    738114-      -319          2018         32060.17          13.34      44.55
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.41-      1.60           201         78498.87          32.02       43.78
      1.59-      1.39           201         58276.78          18.39       48.76
      1.39-      1.28           201         46037.11          13.99       42.29
      1.28-      1.19           201         36611.57          13.28       48.76
      1.19-      1.11           201         20593.57           8.47       35.32
      1.11-      1.05           201         22176.08          10.28       53.73
      1.05-      0.96           201         18701.25           8.76       38.31
      0.96-      0.90           201         17831.98           9.54       45.27
      0.90-      0.85           201         12418.15           8.68       42.79
      0.85-      0.79           209         10321.54          10.15       46.41
------------------------------------------------------------------------------------
     11.41-      0.79          2018         32060.17          13.34       44.55
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:39:13 2024
Sorting 2018 observations
264 unique observations with >     7.00 F2/sig(F2)
2018 observations in 3 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3      93     201     428
Total number of frames 428
Maximum number of 264 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2018 observations in 3 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3      46     100     216
Total number of frames 216
789 observations >     7.00 F2/sig(F2)
789 observations in 3 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3      46     100     216
Total number of frames 216
Frame #16 of 216 skipped from refinement
Frame #77 of 216 skipped from refinement
Frame #85 of 216 skipped from refinement
Frame #164 of 216 skipped from refinement
Frame #168 of 216 skipped from refinement
Frame #172 of 216 skipped from refinement
Frame #174 of 216 skipped from refinement
Frame #184 of 216 skipped from refinement
Frame #205 of 216 skipped from refinement
9 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 789 removed 254 = 535, unique = 262)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
535 observations in 3 runs
Run #  start #  end #  total #
    1       1      69      69
    2       1      89     158
    3      46     100     213
Total number of frames 213
Frame #8 of 213 skipped from refinement
Frame #15 of 213 skipped from refinement
Frame #32 of 213 skipped from refinement
Frame #36 of 213 skipped from refinement
Frame #45 of 213 skipped from refinement
Frame #71 of 213 skipped from refinement
Frame #73 of 213 skipped from refinement
Frame #75 of 213 skipped from refinement
Frame #82 of 213 skipped from refinement
Frame #83 of 213 skipped from refinement
Frame #86 of 213 skipped from refinement
Frame #87 of 213 skipped from refinement
Frame #90 of 213 skipped from refinement
Frame #104 of 213 skipped from refinement
Frame #152 of 213 skipped from refinement
Frame #157 of 213 skipped from refinement
Frame #161 of 213 skipped from refinement
Frame #165 of 213 skipped from refinement
Frame #169 of 213 skipped from refinement
Frame #171 of 213 skipped from refinement
Frame #181 of 213 skipped from refinement
Frame #202 of 213 skipped from refinement
22 frames need to be skipped from refinement, because of missing redundant and/or observable data
262 unique data precomputed (should be 262)
262 unique data with 535 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 535 removed 0 = 535, unique = 262)
262 unique data precomputed (should be 262)
262 unique data with 535 observations
RMS deviation of equivalent data = 0.03221
Rint = 0.02408
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02408,  wR=   0.03232
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.01813,  wR=   0.02350,  Acormin=0.963,  Acormax=1.042, Acor_av=1.004
 F test:    Probability=1.000, F=     1.733
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.01757,  wR=   0.02276,  Acormin=0.961,  Acormax=1.039, Acor_av=1.001
 F test:    Probability=0.660, F=     1.052
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.01702,  wR=   0.02218,  Acormin=0.963,  Acormax=1.039, Acor_av=1.001
 F test:    Probability=0.771, F=     1.096
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01654,  wR=   0.02168,  Acormin=0.953,  Acormax=1.037, Acor_av=0.999
 F test:    Probability=0.867, F=     1.148
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01648,  wR=   0.02150,  Acormin=0.948,  Acormax=1.033, Acor_av=0.999
 F test:    Probability=0.824, F=     1.123
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01682,  wR=   0.02151,  Acormin=0.957,  Acormax=1.040, Acor_av=0.999
 F test:    Probability=0.696, F=     1.066
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01668,  wR=   0.02142,  Acormin=0.956,  Acormax=1.041, Acor_av=0.999
 F test:    Probability=0.706, F=     1.071
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01634,  wR=   0.02133,  Acormin=0.947,  Acormax=1.034, Acor_av=0.999
 F test:    Probability=0.736, F=     1.083
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01603,  wR=   0.02086,  Acormin=0.941,  Acormax=1.036, Acor_av=0.999
 F test:    Probability=0.707, F=     1.073
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.01647,  wR=   0.02122,  Acormin=0.958,  Acormax=1.040, Acor_av=0.999
 F test:    Probability=0.607, F=     1.035
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.01626,  wR=   0.02105,  Acormin=0.948,  Acormax=1.036, Acor_av=0.999
 F test:    Probability=0.641, F=     1.048
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.01617,  wR=   0.02095,  Acormin=0.937,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.578, F=     1.026
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.01540,  wR=   0.02006,  Acormin=0.940,  Acormax=1.033, Acor_av=0.999
 F test:    Probability=0.708, F=     1.075
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01450,  wR=   0.01922,  Acormin=0.938,  Acormax=1.037, Acor_av=0.999
 F test:    Probability=0.808, F=     1.125

Final absorption model (ne=2, no=0):
   Rint=   0.01813, Acormin=0.963, Acormax=1.042, Acor_av=1.004

Combined refinement in use
Rint:    0.02522
There are 191 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 195 pars with 19110 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03221
Using Levenberg-Marquardt:    0.00010
New wR=   0.02037
There are 23 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02408 with corrections    0.01591
Rint for all data:        0.02522 with corrections    0.01708
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02037
Using Levenberg-Marquardt:    0.00001
New wR=   0.02020
There are 23 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02408 with corrections    0.01579
Rint for all data:        0.02522 with corrections    0.01696
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02020
Using Levenberg-Marquardt:    0.00000
New wR=   0.02012
There are 23 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02408 with corrections    0.01574
Rint for all data:        0.02522 with corrections    0.01691
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02012
Using Levenberg-Marquardt:    0.00000
New wR=   0.02007
There are 23 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02408 with corrections    0.01571
Rint for all data:        0.02522 with corrections    0.01689
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02007
Using Levenberg-Marquardt:    0.00000
New wR=   0.02004
There are 23 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02408 with corrections    0.01570
Rint for all data:        0.02522 with corrections    0.01687
0 observations identified as outliers and rejected
Final wR=   0.02004
Final frame scales: Min=  0.9476 Max=  1.0993
Final absorption correction factors: Amin=  0.9608 Amax=  1.0333
PROFFIT INFO: Inet (after scale3 abspack): min=-297.3785 max=729036.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=33.1096 max=6620.3706

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/3 frame:1/202
2018 reflections read from tmp file
674 reflections are rejected (1 as outliers, 673 as groups of 1 refl)

Redundancy:             1      2      3+
Number of groups:       0    633     26

Initial Chi^2=   0.31425
Cycle 1, Chi^2=   0.94677
Current error model SIG(F2)^2 =   0.38*(I_RAW + I_BACK)+(0.04206*<F2>)^2
Cycle 2, Chi^2=   0.99524
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.03498*<F2>)^2
Cycle 3, Chi^2=   0.99849
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03159*<F2>)^2
Cycle 4, Chi^2=   0.99957
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.02965*<F2>)^2
Cycle 5, Chi^2=   0.99992
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.02850*<F2>)^2
Cycle 6, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.02782*<F2>)^2
Cycle 7, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.46*(I_RAW + I_BACK)+(0.02742*<F2>)^2
Cycle 8, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.46*(I_RAW + I_BACK)+(0.02717*<F2>)^2
Cycle 9, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.46*(I_RAW + I_BACK)+(0.02703*<F2>)^2
Cycle 10, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.46*(I_RAW + I_BACK)+(0.02694*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.46*(I_RAW + I_BACK)+(0.02694*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    729037-    102707           201        226033.69          33.82     100.00
    102322-     34406           201         63395.63          28.91     100.00
     34010-     12546           201         22543.59          22.30     100.00
     12529-      2920           201          6863.47          13.85     100.00
      2893-       173           201          1005.48           4.46      59.20
       171-        72           201           102.64           0.83       0.00
        72-        45           201            60.38           0.54       0.00
        45-       -57           201           -22.30          -0.21       0.00
       -57-       -73           201           -65.51          -0.53       0.00
       -73-      -297           209          -112.52          -0.86       0.00
------------------------------------------------------------------------------------
    729037-      -297          2018         31853.23          10.27      45.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.41-      1.60           201         77264.06          13.81       43.78
      1.59-      1.39           201         57113.15          12.41       48.76
      1.39-      1.28           201         45957.44          10.26       42.79
      1.28-      1.19           201         36414.48          11.26       49.75
      1.19-      1.11           201         20568.01           7.97       38.31
      1.11-      1.05           201         22173.11          10.61       55.72
      1.05-      0.96           201         18803.49           8.61       40.30
      0.96-      0.90           201         18053.72           9.18       46.77
      0.90-      0.85           201         12602.74           8.63       44.28
      0.85-      0.79           209         10434.56           9.93       46.89
------------------------------------------------------------------------------------
     11.41-      0.79          2018         31853.23          10.27       45.74
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.41-      1.60           201         77264.06          13.81       43.78
     11.41-      1.39           402         67188.61          13.11       46.27
     11.41-      1.28           603         60111.55          12.16       45.11
     11.41-      1.19           804         54187.28          11.94       46.27
     11.41-      1.11          1005         47463.43          11.14       44.68
     11.41-      1.05          1206         43248.37          11.05       46.52
     11.41-      0.96          1407         39756.25          10.71       45.63
     11.41-      0.90          1608         37043.43          10.51       45.77
     11.41-      0.85          1809         34327.80          10.31       45.61
     11.41-      0.79          2018         31853.23          10.27       45.74
------------------------------------------------------------------------------------
     11.41-      0.79          2018         31853.23          10.27       45.74
 
Scale applied to data: s=1.000000 (maximum obs:729036.500,used system gain:1.0)!

Without outlier rejection...
Rint      0.017; Rsigma      0.034:  data 2018  -> merged 1332
With outlier rejection (X-ray)...
Rint      0.017; Rsigma      0.034:  data 2016  -> merged 1332
Rejected total: 2, method kkm 2, method Blessing 0

Completeness
direct cell (a, b, c) = (13.082, 8.504, 14.081), (alpha, beta, gamma) = (90.000, 119.195, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791342, 11.419955


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.10 -    1.86       65      262     1.68    24.81      109
   1.86 -    1.45      158      262     1.28    60.31      203
   1.45 -    1.27      181      262     1.72    69.08      312
   1.27 -    1.15      170      262     1.69    64.89      287
   1.15 -    1.06      155      262     1.64    59.16      254
   1.06 -    1.00      103      262     1.36    39.31      140
   1.00 -    0.95      101      262     1.28    38.55      129
   0.95 -    0.90      105      262     1.61    40.08      169
   0.90 -    0.87       99      262     1.59    37.79      157
   0.87 -    0.84       93      270     1.42    34.44      132
 ---------------------------------------------------------------
  14.10 -    0.84     1230     2628     1.54    46.80     1892
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:39:13 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.091869   8.514862  14.066470  90.0207 119.2999  89.9353 

    2016 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =   10.25



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1005   1003   1010   1005   1509   1343   1355   2016


N (int>3sigma) =      0    458    458      0    444    458    608    621    921


Mean intensity =    0.0   34.0   34.1    0.0   27.1   22.7   32.2   32.8   31.9


Mean int/sigma =    0.0   10.6   10.6    0.0    9.7    7.0   10.3   10.3   10.3

Lattice type: C chosen          Volume:      1367.46

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.805    7.813   12.988  101.57   99.01  113.92 

Niggli form:     a.a =    60.912      b.b =    61.038      c.c =   168.698
                 b.c =   -20.359      a.c =   -15.872      a.b =   -24.724 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.130    MONOCLINIC C-lattice R(int) = 0.016 [   343] Vol =   1367.5
Cell:   13.092   8.515  14.066   90.02  119.30   89.94    Volume:      1367.46
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   192] Vol =    683.7
Cell:    7.805   7.813  12.988  101.57   99.01  113.92    Volume:       683.73
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1005   1003   1010   1005   1509   1343   1355   2016


N (int>3sigma) =      0    458    458      0    444    458    608    621    921


Mean intensity =    0.0   34.0   34.1    0.0   27.1   22.7   32.2   32.8   31.9


Mean int/sigma =    0.0   10.6   10.6    0.0    9.7    7.0   10.3   10.3   10.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.986 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        33    14
 N I>3s   28     0
 <I>    68.6   0.0
 <I/s>  22.5   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.015      281        13.092 8.515 14.066  90.02 119.30 89.94
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.015      281        23.442 8.515 13.092  89.94 148.45 90.05
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.015      281        14.066 8.515 23.442  90.05 150.85 89.98
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.016      343        13.092 8.515 14.066  90.02 119.30 89.94
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.016      343        23.442 8.515 13.092  89.94 148.45 90.05
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.016      343        14.066 8.515 23.442  90.05 150.85 89.98

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.091869   8.514862  14.066470  90.0207 119.2999  89.9353
ZERR    4.00   0.001386   0.000996   0.001806   0.0100   0.0123   0.0091
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    727399-    96985      212      212      133    1.6    219470.29    33.68    0.012    0.012
     96106-    32315      202      201      133    1.5     59679.71    28.53    0.020    0.020
     32308-    11508      204      204      133    1.5     21143.28    21.81    0.036    0.037
     11415-     2424      201      200      133    1.5      6197.22    13.15    0.058    0.059
      2406-      135      196      196      133    1.5       826.17     3.89    0.143    0.144
       134-       66      190      190      133    1.4        90.14     0.73    0.478    0.535
        66-        6      203      203      133    1.5        42.05     0.38    0.819    1.710
         5-      -43      251      251      133    1.9        -9.09    -0.09    0.968    7.873
       -43-      -73      174      174      133    1.3       -60.32    -0.51    0.178    0.178
       -73-     -234      185      185      135    1.4      -107.55    -0.81    0.357    0.365
-------------------------------------------------------------------------------------------
    727399-     -234     2018     2016     1332    1.5     31860.57    10.25    0.017    0.017
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.60      192      192      133             1.4     78305.90    13.88    0.013    0.013     0.029
1.60-1.40      194      193      133             1.5     57462.26    12.70    0.013    0.013     0.031
1.40-1.27      230      230      133             1.7     46056.63    10.54    0.011    0.011     0.033
1.27-1.17      228      228      133             1.7     34749.40    10.84    0.017    0.017     0.035
1.17-1.10      221      221      133             1.7     20987.15     8.50    0.026    0.026     0.040
1.10-1.02      197      197      133             1.5     20121.70     9.35    0.023    0.024     0.041
1.02-0.95      171      171      133             1.3     17917.01     9.23    0.034    0.034     0.042
0.95-0.90      210      210      133             1.6     16626.99     8.71    0.024    0.024     0.040
0.90-0.85      206      206      133             1.5     12275.77     8.34    0.029    0.030     0.042
0.85-0.79      169      168      135             1.2     11331.29    10.82    0.022    0.022     0.041
------------------------------------------------------------------------------------------------------
 inf-0.79     2018     2016     1332             1.5     31860.57    10.25    0.017    0.017     0.034
 inf-0.84     1893     1892     1230             1.5     33211.76    10.27    0.017    0.017     0.034
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.60      192      399      133   33.3      1.4     78305.90    18.02    0.013    0.020
1.60-1.40      193      186      133   71.5      1.5     57462.26    16.04    0.013    0.022
1.40-1.27      230      194      133   68.6      1.7     46056.63    14.34    0.011    0.023
1.27-1.17      228      198      133   67.2      1.7     34749.40    14.77    0.017    0.025
1.17-1.10      221      214      133   62.1      1.7     20987.15    11.32    0.026    0.030
1.10-1.02      197      287      133   46.3      1.5     20121.70    12.46    0.023    0.029
1.02-0.95      171      351      133   37.9      1.3     17917.01    10.67    0.034    0.032
0.95-0.90      210      324      133   41.0      1.6     16626.99    11.58    0.024    0.027
0.90-0.85      206      377      133   35.3      1.5     12275.77    10.66    0.029    0.030
0.85-0.79      168      564      135   23.9      1.2     11331.29    12.90    0.022    0.028
--------------------------------------------------------------------------------------------
 inf-0.79     2016     3100     1332   43.0      1.5     31860.57    13.29    0.017    0.024
 inf-0.84     1892     2624     1230   46.9      1.5     33211.76    13.39    0.017    0.024
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.058594    0.090022    0.108914   (  0.000021    0.000020    0.000018 )
      -0.051780   -0.117815    0.048054   (  0.000011    0.000011    0.000010 )
       0.109970   -0.103682    0.040009   (  0.000015    0.000015    0.000013 )
   M - matrix:
       0.018208   -0.000027    0.008293   (  0.000004    0.000003    0.000003 )
      -0.000027    0.032734   -0.000005   (  0.000003    0.000005    0.000003 )
       0.008293   -0.000005    0.015772   (  0.000003    0.000003    0.000004 )
   Constraint
   UB - matrix:
       0.058594    0.090022    0.108914   (  0.000021    0.000020    0.000018 )
      -0.051780   -0.117815    0.048054   (  0.000011    0.000011    0.000010 )
       0.109970   -0.103682    0.040009   (  0.000015    0.000015    0.000013 )
   M - matrix:
       0.018190    0.000000    0.008243   (  0.000003    0.000000    0.000003 )
       0.000000    0.032804    0.000000   (  0.000000    0.000003    0.000000 )
       0.008243    0.000000    0.015700   (  0.000003    0.000000    0.000003 )
    unit cell:
      13.0919(14)   8.5149(10) 14.0664(18)       
      90.021(10)  119.300(12)  89.935(9)   
      V = 1367.5(3) 
    unit cell:
      13.0817(19)   8.5039(4) 14.0809(19)       
      90.0        119.195(19) 90.0        
      V = 1367.5(3) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-31.000 - 24.000,110 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.703)
PROFFIT INFO: signal sum: min=-14.0000 max=53357.0000
PROFFIT INFO: signal sum lp corr: min=-15.3821 max=18452.8439
PROFFIT INFO: background sum: min=4.0000 max=75.0000
PROFFIT INFO: background sum sig2: min=98.0000 max=443.0000
PROFFIT INFO: num of signal pixels: min=102 max=571
PROFFIT INFO: Inet: min=-175.1171 max=738113.7500
PROFFIT INFO: sig(Inet): min=69.7806 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.08 max=226.13
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      570    1068    1174    1228    1288    1506    1880    2402    2872    3002    3026
Percent     18.8    35.3    38.8    40.6    42.6    49.8    62.1    79.4    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2023    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2023    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    738114-    188882           100        324597.42          86.40     100.00
    186932-    102422           100        132961.13          48.36     100.00
    102128-     61909           100         80016.55          37.59     100.00
     61618-     35131           100         47694.36          30.35     100.00
     34954-     23425           100         28095.26          22.14     100.00
     23314-     12662           100         17557.54          17.88     100.00
     12539-      6634           100          9379.25          12.62     100.00
      6625-      2990           100          4626.87           8.69     100.00
      2975-       823           100          1751.66           4.77      92.00
       796-      -175           108           263.08           1.21       6.48
------------------------------------------------------------------------------------
    738114-      -175          1008         64182.95          26.80      89.19
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.81-      1.59           100        160502.74          65.05       89.00
      1.59-      1.40           100        105847.49          34.38       93.00
      1.40-      1.27           100        102174.25          31.03       93.00
      1.27-      1.19           100         70457.49          25.17       90.00
      1.19-      1.11           100         48635.51          20.41       85.00
      1.11-      1.06           100         37376.48          17.31       91.00
      1.06-      0.96           100         38244.68          17.75       80.00
      0.96-      0.91           100         34705.19          18.91       90.00
      0.91-      0.85           100         28366.78          19.26       92.00
      0.85-      0.79           108         19123.67          19.29       88.89
------------------------------------------------------------------------------------
      6.81-      0.79          1008         64182.95          26.80       89.19
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:39:14 2024
Sorting 1008 observations
264 unique observations with >     7.00 F2/sig(F2)
1008 observations in 3 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3      93     201     428
Total number of frames 428
Maximum number of 264 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1008 observations in 3 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3      46     100     216
Total number of frames 216
Frame #77 of 216 skipped from refinement
Frame #164 of 216 skipped from refinement
Frame #174 of 216 skipped from refinement
Frame #184 of 216 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
789 observations >     7.00 F2/sig(F2)
789 observations in 3 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3      46     100     216
Total number of frames 216
Frame #16 of 216 skipped from refinement
Frame #77 of 216 skipped from refinement
Frame #85 of 216 skipped from refinement
Frame #164 of 216 skipped from refinement
Frame #168 of 216 skipped from refinement
Frame #172 of 216 skipped from refinement
Frame #174 of 216 skipped from refinement
Frame #184 of 216 skipped from refinement
Frame #205 of 216 skipped from refinement
9 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 789 removed 254 = 535, unique = 262)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
535 observations in 3 runs
Run #  start #  end #  total #
    1       1      69      69
    2       1      89     158
    3      46     100     213
Total number of frames 213
Frame #8 of 213 skipped from refinement
Frame #15 of 213 skipped from refinement
Frame #32 of 213 skipped from refinement
Frame #36 of 213 skipped from refinement
Frame #45 of 213 skipped from refinement
Frame #71 of 213 skipped from refinement
Frame #73 of 213 skipped from refinement
Frame #75 of 213 skipped from refinement
Frame #82 of 213 skipped from refinement
Frame #83 of 213 skipped from refinement
Frame #86 of 213 skipped from refinement
Frame #87 of 213 skipped from refinement
Frame #90 of 213 skipped from refinement
Frame #104 of 213 skipped from refinement
Frame #152 of 213 skipped from refinement
Frame #157 of 213 skipped from refinement
Frame #161 of 213 skipped from refinement
Frame #165 of 213 skipped from refinement
Frame #169 of 213 skipped from refinement
Frame #171 of 213 skipped from refinement
Frame #181 of 213 skipped from refinement
Frame #202 of 213 skipped from refinement
22 frames need to be skipped from refinement, because of missing redundant and/or observable data
262 unique data precomputed (should be 262)
262 unique data with 535 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 535 removed 0 = 535, unique = 262)
262 unique data precomputed (should be 262)
262 unique data with 535 observations
RMS deviation of equivalent data = 0.03221
Rint = 0.02408
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02408,  wR=   0.03232
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.01813,  wR=   0.02350,  Acormin=0.963,  Acormax=1.042, Acor_av=1.004
 F test:    Probability=1.000, F=     1.733
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.01757,  wR=   0.02276,  Acormin=0.961,  Acormax=1.039, Acor_av=1.001
 F test:    Probability=0.660, F=     1.052
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.01702,  wR=   0.02218,  Acormin=0.963,  Acormax=1.039, Acor_av=1.001
 F test:    Probability=0.771, F=     1.096
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01654,  wR=   0.02168,  Acormin=0.953,  Acormax=1.037, Acor_av=0.999
 F test:    Probability=0.867, F=     1.148
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01648,  wR=   0.02150,  Acormin=0.948,  Acormax=1.033, Acor_av=0.999
 F test:    Probability=0.824, F=     1.123
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01682,  wR=   0.02151,  Acormin=0.957,  Acormax=1.040, Acor_av=0.999
 F test:    Probability=0.696, F=     1.066
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01668,  wR=   0.02142,  Acormin=0.956,  Acormax=1.041, Acor_av=0.999
 F test:    Probability=0.706, F=     1.071
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01634,  wR=   0.02133,  Acormin=0.947,  Acormax=1.034, Acor_av=0.999
 F test:    Probability=0.736, F=     1.083
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01603,  wR=   0.02086,  Acormin=0.941,  Acormax=1.036, Acor_av=0.999
 F test:    Probability=0.707, F=     1.073
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.01647,  wR=   0.02123,  Acormin=0.958,  Acormax=1.040, Acor_av=0.999
 F test:    Probability=0.607, F=     1.035
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.01626,  wR=   0.02105,  Acormin=0.948,  Acormax=1.036, Acor_av=0.999
 F test:    Probability=0.641, F=     1.048
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.01617,  wR=   0.02095,  Acormin=0.937,  Acormax=1.032, Acor_av=0.999
 F test:    Probability=0.578, F=     1.026
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.01540,  wR=   0.02006,  Acormin=0.940,  Acormax=1.033, Acor_av=0.999
 F test:    Probability=0.708, F=     1.075
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01450,  wR=   0.01922,  Acormin=0.938,  Acormax=1.037, Acor_av=0.999
 F test:    Probability=0.808, F=     1.125

Final absorption model (ne=2, no=0):
   Rint=   0.01813, Acormin=0.963, Acormax=1.042, Acor_av=1.004

Combined refinement in use
Rint:    0.02449
There are 191 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 195 pars with 19110 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03221
Using Levenberg-Marquardt:    0.00010
New wR=   0.02044
There are 23 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02408 with corrections    0.01583
Rint for all data:        0.02449 with corrections    0.01626
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02044
Using Levenberg-Marquardt:    0.00001
New wR=   0.02037
There are 23 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02408 with corrections    0.01572
Rint for all data:        0.02449 with corrections    0.01615
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02037
Using Levenberg-Marquardt:    0.00000
New wR=   0.02036
There are 23 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02408 with corrections    0.01569
Rint for all data:        0.02449 with corrections    0.01612
Final wR=   0.02036
Final frame scales: Min=  0.9595 Max=  1.0511
Final absorption correction factors: Amin=  0.9624 Amax=  1.0341
PROFFIT INFO: Inet (after scale3 abspack): min=-174.6839 max=724739.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=69.7308 max=6581.3452

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/3 frame:1/202
1008 reflections read from tmp file
333 reflections are rejected (1 as outliers, 332 as groups of 1 refl)

Redundancy:             1      2      3+
Number of groups:       0    318     13

Initial Chi^2=   0.34678
Cycle 1, Chi^2=   0.90377
Current error model SIG(F2)^2 =   0.91*(I_RAW + I_BACK)+(0.02461*<F2>)^2
Cycle 2, Chi^2=   1.00039
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01450*<F2>)^2
Cycle 3, Chi^2=   0.99999
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01461*<F2>)^2
Cycle 4, Chi^2=   1.00000
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01459*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01459*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    724739-    188352           100        323054.49          50.62     100.00
    186057-    102347           100        132138.21          38.26     100.00
    102216-     62123           100         79960.70          31.72     100.00
     61940-     34807           100         47658.85          26.47     100.00
     34637-     23296           100         28083.25          20.30     100.00
     23193-     12696           100         17600.58          16.70     100.00
     12621-      6652           100          9425.68          12.06     100.00
      6644-      3008           100          4636.08           8.32     100.00
      3007-       837           100          1756.83           4.64      91.00
       803-      -175           108           263.05           1.20       6.48
------------------------------------------------------------------------------------
    724739-      -175          1008         63948.29          20.87      89.09
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.81-      1.59           100        159868.83          37.67       89.00
      1.59-      1.40           100        104697.57          26.13       92.00
      1.40-      1.27           100        101797.18          24.06       93.00
      1.27-      1.19           100         69958.74          21.08       90.00
      1.19-      1.11           100         48475.24          17.85       85.00
      1.11-      1.06           100         37224.97          15.48       91.00
      1.06-      0.96           100         38244.84          15.78       80.00
      0.96-      0.91           100         34962.28          16.73       90.00
      0.91-      0.85           100         28644.43          17.11       92.00
      0.85-      0.79           108         19189.52          17.12       88.89
------------------------------------------------------------------------------------
      6.81-      0.79          1008         63948.29          20.87       89.09
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.81-      1.59           100        159868.83          37.67       89.00
      6.81-      1.40           200        132283.20          31.90       90.50
      6.81-      1.27           300        122121.19          29.29       91.33
      6.81-      1.19           400        109080.58          27.24       91.00
      6.81-      1.11           500         96959.51          25.36       89.80
      6.81-      1.06           600         87003.76          23.71       90.00
      6.81-      0.96           700         80038.20          22.58       88.57
      6.81-      0.91           800         74403.71          21.85       88.75
      6.81-      0.85           900         69319.34          21.32       89.11
      6.81-      0.79          1008         63948.29          20.87       89.09
------------------------------------------------------------------------------------
      6.81-      0.79          1008         63948.29          20.87       89.09
 
Scale applied to data: s=1.000000 (maximum obs:724739.000,used system gain:1.0)!

Without outlier rejection...
Rint      0.016; Rsigma      0.029:  data 1008  -> merged 663
With outlier rejection (X-ray)...
Rint      0.016; Rsigma      0.029:  data 1005  -> merged 663
Rejected total: 3, method kkm 3, method Blessing 0

Completeness
direct cell (a, b, c) = (13.082, 8.504, 14.081), (alpha, beta, gamma) = (90.000, 119.195, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791340, 6.820574


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.10 -    1.86       35      131     1.71    26.72       60
   1.86 -    1.46       73      131     1.29    55.73       94
   1.45 -    1.27       93      131     1.71    70.99      159
   1.27 -    1.15       83      131     1.72    63.36      143
   1.15 -    1.06       79      131     1.67    60.31      132
   1.06 -    1.00       50      131     1.38    38.17       69
   1.00 -    0.95       53      131     1.21    40.46       64
   0.95 -    0.91       50      131     1.62    38.17       81
   0.91 -    0.87       50      131     1.58    38.17       79
   0.87 -    0.84       48      139     1.33    34.53       64
 ---------------------------------------------------------------
  14.10 -    0.84      614     1318     1.54    46.59      945
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:39:13 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.091869   8.514862  14.066470  90.0207 119.2999  89.9353 

    2016 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =   10.25



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1005   1003   1010   1005   1509   1343   1355   2016


N (int>3sigma) =      0    458    458      0    444    458    608    621    921


Mean intensity =    0.0   34.0   34.1    0.0   27.1   22.7   32.2   32.8   31.9


Mean int/sigma =    0.0   10.6   10.6    0.0    9.7    7.0   10.3   10.3   10.3

Lattice type: C chosen          Volume:      1367.46

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.805    7.813   12.988  101.57   99.01  113.92 

Niggli form:     a.a =    60.912      b.b =    61.038      c.c =   168.698
                 b.c =   -20.359      a.c =   -15.872      a.b =   -24.724 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.130    MONOCLINIC C-lattice R(int) = 0.016 [   343] Vol =   1367.5
Cell:   13.092   8.515  14.066   90.02  119.30   89.94    Volume:      1367.46
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   192] Vol =    683.7
Cell:    7.805   7.813  12.988  101.57   99.01  113.92    Volume:       683.73
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1005   1003   1010   1005   1509   1343   1355   2016


N (int>3sigma) =      0    458    458      0    444    458    608    621    921


Mean intensity =    0.0   34.0   34.1    0.0   27.1   22.7   32.2   32.8   31.9


Mean int/sigma =    0.0   10.6   10.6    0.0    9.7    7.0   10.3   10.3   10.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.986 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        33    14
 N I>3s   28     0
 <I>    68.6   0.0
 <I/s>  22.5   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.015      281        13.092 8.515 14.066  90.02 119.30 89.94
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.015      281        23.442 8.515 13.092  89.94 148.45 90.05
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.015      281        14.066 8.515 23.442  90.05 150.85 89.98
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.016      343        13.092 8.515 14.066  90.02 119.30 89.94
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.016      343        23.442 8.515 13.092  89.94 148.45 90.05
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.016      343        14.066 8.515 23.442  90.05 150.85 89.98

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.091869   8.514862  14.066470  90.0207 119.2999  89.9353
ZERR    4.00   0.001386   0.000996   0.001806   0.0100   0.0123   0.0091
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
    722993-   183012      102      102       66    1.5    320338.42    50.43    0.011    0.011
    182633-    99099      109      108       66    1.6    128079.63    37.84    0.014    0.014
     96492-    60492       99       99       66    1.5     75822.51    31.19    0.018    0.018
     59965-    33086      100       99       66    1.5     44915.98    25.61    0.022    0.022
     33080-    21844      106      106       66    1.6     26714.22    20.08    0.036    0.036
     21633-    11695       98       98       66    1.5     16013.13    15.84    0.038    0.038
     11610-     6128       98       98       66    1.5      8713.13    11.56    0.047    0.047
      6042-     2582      103      102       66    1.5      4147.58     7.78    0.079    0.081
      2565-      577      102      102       66    1.5      1434.97     4.09    0.110    0.111
       549-     -175       91       91       69    1.3       189.40     0.93    0.380    0.396
-------------------------------------------------------------------------------------------
    722993-     -175     1008     1005      663    1.5     63981.85    20.86    0.016    0.016
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.60       99       99       66             1.5    158844.41    37.56    0.013    0.013     0.019
1.59-1.41       96       95       66             1.4    112521.02    27.41    0.012    0.012     0.024
1.41-1.27      113      113       66             1.7     98789.00    23.72    0.011    0.011     0.026
1.27-1.17      115      115       66             1.7     63778.23    20.61    0.017    0.017     0.032
1.17-1.09      110      110       66             1.7     47456.56    17.04    0.025    0.025     0.037
1.09-1.02      102      102       66             1.5     33694.78    14.59    0.022    0.023     0.042
1.02-0.95       82       82       66             1.2     36079.84    16.58    0.032    0.032     0.042
0.95-0.89      104      103       66             1.6     32858.59    16.24    0.021    0.021     0.039
0.89-0.84       99       99       66             1.5     25617.44    16.27    0.026    0.027     0.040
0.84-0.79       88       87       69             1.3     21296.80    18.21    0.020    0.020     0.038
------------------------------------------------------------------------------------------------------
 inf-0.79     1008     1005      663             1.5     63981.85    20.86    0.016    0.016     0.029
 inf-0.84      945      943      613             1.5     66716.92    20.99    0.016    0.016     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.60       99      199       66   33.2      1.5    158844.41    48.81    0.013    0.013
1.59-1.41       95       93       66   71.0      1.4    112521.02    34.85    0.012    0.017
1.41-1.27      113       97       66   68.0      1.7     98789.00    32.24    0.011    0.018
1.27-1.17      115       98       66   67.3      1.7     63778.23    27.95    0.017    0.023
1.17-1.09      110      110       66   60.0      1.7     47456.56    22.57    0.025    0.028
1.09-1.02      102      145       66   45.5      1.5     33694.78    19.21    0.022    0.032
1.02-0.95       82      164       66   40.2      1.2     36079.84    19.18    0.032    0.032
0.95-0.89      103      175       66   37.7      1.6     32858.59    21.30    0.021    0.026
0.89-0.84       99      187       66   35.3      1.5     25617.44    20.86    0.026    0.028
0.84-0.79       87      274       69   25.2      1.3     21296.80    21.62    0.020    0.025
--------------------------------------------------------------------------------------------
 inf-0.79     1005     1551      663   42.7      1.5     63981.85    27.02    0.016    0.020
 inf-0.84      943     1316      613   46.6      1.5     66716.92    27.32    0.016    0.020
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.13942 8.53300 14.09976 90.05121 119.27783 89.93201
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:39:41 2024)
ID: 15908; threads 114; handles 6805; mem 845708.00 (6941100.00)kB; time: 12w 4d 20h 42m 49s

MEMORY INFO: Memory PF:20539.0, Ph:12228.0, V:6778.0;  
MEMORY INFO: Process info - Handles: 6806, Memory: PF:825.9,peak PF: 1472.8, WS: 608.1, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20540.0, Ph:12228.0, V:6780.0;  
MEMORY INFO: Process info - Handles: 6806, Memory: PF:827.7,peak PF: 1472.8, WS: 609.9, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:39:41 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000021    0.000020    0.000018 )
      -0.051560   -0.116815    0.048314   (  0.000011    0.000011    0.000010 )
       0.110636   -0.104034    0.040459   (  0.000015    0.000015    0.000013 )
     13.06178 (    0.00138 )     8.54340 (    0.00100 )    14.10224 (    0.00182 )
     89.93928 (    0.01000 )   119.45447 (    0.01230 )    89.58629 (    0.00907 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:39:41 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000021    0.000020    0.000018 )
      -0.051560   -0.116815    0.048314   (  0.000011    0.000011    0.000010 )
       0.110636   -0.104034    0.040459   (  0.000015    0.000015    0.000013 )
   M - matrix:
       0.018208   -0.000027    0.008293   (  0.000004    0.000004    0.000003 )
      -0.000027    0.032734   -0.000005   (  0.000004    0.000005    0.000003 )
       0.008293   -0.000005    0.015772   (  0.000003    0.000003    0.000004 )
    unit cell:
      13.0618(14)   8.5434(10) 14.1022(18)       
      89.939(10)  119.454(12)  89.586(9)   
      V = 1370.2(3) 
    unit cell:
      13.0818(19)   8.5039(4) 14.081(2)       
      90.0        119.195(19) 90.0      
      V = 1367.5(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_101.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_101.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_151.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_151.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.rpb
PROFFITPEAK info: 528 peaks in the peak location table
UB fit with 251 obs out of 252 (total:252,skipped:0) (99.60%)
   UB - matrix:
       0.058538    0.089349    0.108867   (  0.000038    0.000101    0.000040 )
      -0.051228   -0.117266    0.049108   (  0.000044    0.000119    0.000047 )
       0.110973   -0.102110    0.040437   (  0.000074    0.000200    0.000079 )
   M - matrix:
       0.018366   -0.000094    0.008345   (  0.000018    0.000026    0.000011 )
      -0.000094    0.032161   -0.000161   (  0.000026    0.000053    0.000018 )
       0.008345   -0.000161    0.015899   (  0.000011    0.000018    0.000012 )
    unit cell:
      13.027(10)   8.591(5) 14.001(7)       
      89.66(4)   119.23(6)  89.97(6)  
      V = 1367(1) 
UB fit with 251 obs out of 252 (total:252,skipped:0) (99.60%)
   UB - matrix:
       0.058538    0.089349    0.108867   (  0.000038    0.000101    0.000040 )
      -0.051228   -0.117266    0.049108   (  0.000044    0.000119    0.000047 )
       0.110973   -0.102110    0.040437   (  0.000074    0.000200    0.000079 )
   M - matrix:
       0.018366   -0.000094    0.008345   (  0.000018    0.000026    0.000011 )
      -0.000094    0.032161   -0.000161   (  0.000026    0.000053    0.000018 )
       0.008345   -0.000161    0.015899   (  0.000011    0.000018    0.000012 )
    unit cell:
      13.027(10)   8.591(5) 14.001(7)       
      89.66(4)   119.23(6)  89.97(6)  
      V = 1367(1) 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
   No constraint
   UB - matrix:
       0.057931    0.089775    0.108159   (  0.000018    0.000047    0.000019 )
      -0.051911   -0.116491    0.047489   (  0.000020    0.000053    0.000021 )
       0.109019   -0.102931    0.039994   (  0.000019    0.000050    0.000020 )
   M - matrix:
       0.017936    0.000026    0.008161   (  0.000005    0.000008    0.000003 )
       0.000026    0.032224    0.000061   (  0.000008    0.000018    0.000007 )
       0.008161    0.000061    0.015553   (  0.000003    0.000007    0.000005 )
   Constraint
   UB - matrix:
       0.057931    0.089775    0.108159   (  0.000018    0.000047    0.000019 )
      -0.051911   -0.116491    0.047489   (  0.000020    0.000053    0.000021 )
       0.109019   -0.102931    0.039994   (  0.000019    0.000050    0.000020 )
   M - matrix:
       0.017939    0.000000    0.008149   (  0.000006    0.000000    0.000007 )
       0.000000    0.032193    0.000000   (  0.000000    0.000054    0.000000 )
       0.008149    0.000000    0.015559   (  0.000007    0.000000    0.000006 )
UB fit with 251 obs out of 252 (total:252,skipped:0) (99.60%)
    unit cell:
      13.184(3)    8.5820(19) 14.158(3)        
      90.145(18) 119.25(2)    89.984(18) 
      V = 1397.7(5) 
    unit cell:
      13.177(4)   8.587(7) 14.149(4)       
      90.0      119.19(4)  90.0      
      V = 1398(1) 
UB fit with 251 obs out of 252 (total:252,skipped:0) (99.60%)
   UB - matrix:
       0.057931    0.089775    0.108159   (  0.000018    0.000047    0.000019 )
      -0.051911   -0.116491    0.047489   (  0.000020    0.000053    0.000021 )
       0.109019   -0.102931    0.039994   (  0.000019    0.000050    0.000020 )
   M - matrix:
       0.017936    0.000026    0.008161   (  0.000005    0.000008    0.000003 )
       0.000026    0.032224    0.000061   (  0.000008    0.000018    0.000007 )
       0.008161    0.000061    0.015553   (  0.000003    0.000007    0.000005 )
    unit cell:
      13.184(3)    8.5820(19) 14.158(3)        
      90.145(18) 119.25(2)    89.984(18) 
      V = 1397.7(5) 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
252 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=44.000)
HKL list info: 961 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.057931    0.089775    0.108159   (  0.000018    0.000047    0.000019 )
      -0.051911   -0.116491    0.047489   (  0.000020    0.000053    0.000021 )
       0.109019   -0.102931    0.039994   (  0.000019    0.000050    0.000020 )
   M - matrix:
       0.017936    0.000026    0.008161   (  0.000005    0.000008    0.000003 )
       0.000026    0.032224    0.000061   (  0.000008    0.000018    0.000007 )
       0.008161    0.000061    0.015553   (  0.000003    0.000007    0.000005 )
   Constraint
   UB - matrix:
       0.057931    0.089775    0.108159   (  0.000018    0.000047    0.000019 )
      -0.051911   -0.116491    0.047489   (  0.000020    0.000053    0.000021 )
       0.109019   -0.102931    0.039994   (  0.000019    0.000050    0.000020 )
   M - matrix:
       0.017939    0.000000    0.008149   (  0.000006    0.000000    0.000007 )
       0.000000    0.032193    0.000000   (  0.000000    0.000054    0.000000 )
       0.008149    0.000000    0.015559   (  0.000007    0.000000    0.000006 )
UB fit with 251 obs out of 252 (total:252,skipped:0) (99.60%)
    unit cell:
      13.184(3)    8.5820(19) 14.158(3)        
      90.145(18) 119.25(2)    89.984(18) 
      V = 1397.7(5) 
    unit cell:
      13.177(4)   8.587(7) 14.149(4)       
      90.0      119.19(4)  90.0      
      V = 1398(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 251 obs out of 252 (total:252,skipped:0) (99.60%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.rpb
10 of 310 peaks identified as outliers and rejected
300 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
300 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3.tabbin file
300 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.82- 2.96  |        30    |    1.122 ( 0.207)   |    0.770 ( 0.195)   |    0.593 ( 0.285)   |
  2.68- 2.18  |        30    |    1.138 ( 0.123)   |    0.778 ( 0.144)   |    0.545 ( 0.297)   |
  2.18- 1.83  |        30    |    1.113 ( 0.192)   |    0.816 ( 0.177)   |    0.589 ( 0.262)   |
  1.83- 1.58  |        30    |    1.136 ( 0.142)   |    0.885 ( 0.175)   |    0.615 ( 0.250)   |
  1.57- 1.44  |        30    |    1.134 ( 0.176)   |    0.787 ( 0.147)   |    0.523 ( 0.235)   |
  1.43- 1.35  |        30    |    1.026 ( 0.217)   |    0.801 ( 0.195)   |    0.543 ( 0.235)   |
  1.35- 1.27  |        30    |    1.083 ( 0.151)   |    0.766 ( 0.176)   |    0.493 ( 0.223)   |
  1.27- 1.18  |        30    |    1.069 ( 0.160)   |    0.864 ( 0.185)   |    0.525 ( 0.192)   |
  1.18- 1.11  |        30    |    1.062 ( 0.139)   |    0.867 ( 0.140)   |    0.592 ( 0.132)   |
  1.11- 1.06  |        30    |    1.098 ( 0.226)   |    0.964 ( 0.145)   |    0.652 ( 0.177)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.82- 1.06  |       300    |    1.098 ( 0.180)   |    0.830 ( 0.180)   |    0.567 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
UB fit with 300 obs out of 300 (total:300,skipped:0) (100.00%)
   UB - matrix:
       0.057963    0.089618    0.108230   (  0.000009    0.000023    0.000008 )
      -0.051930   -0.116782    0.047521   (  0.000009    0.000024    0.000008 )
       0.109097   -0.103188    0.040062   (  0.000009    0.000024    0.000009 )
   M - matrix:
       0.017959    0.000002    0.008176   (  0.000003    0.000004    0.000002 )
       0.000002    0.032317    0.000016   (  0.000004    0.000009    0.000003 )
       0.008176    0.000016    0.015577   (  0.000002    0.000003    0.000002 )
    unit cell:
      13.1778(14)   8.5696(9) 14.1494(14)       
      90.044(8)   119.265(11) 89.982(8)   
      V = 1393.9(2) 
OTKP changes: 300 1 1 1 
OTKP changes: 300 1 1 1 
OTKP changes: 300 1 1 1 
OTKP changes: 300 1 1 1 
OTKP changes: 300 1 1 1 
OTKP changes: 300 1 1 1 

*** 3D peak analysis started - run 3 (2nd cycle) ***
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=44.000)
HKL list info: 957 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.057963    0.089618    0.108230   (  0.000009    0.000023    0.000008 )
      -0.051930   -0.116782    0.047521   (  0.000009    0.000024    0.000008 )
       0.109097   -0.103188    0.040062   (  0.000009    0.000024    0.000009 )
   M - matrix:
       0.017959    0.000002    0.008176   (  0.000003    0.000004    0.000002 )
       0.000002    0.032317    0.000016   (  0.000004    0.000009    0.000003 )
       0.008176    0.000016    0.015577   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.057963    0.089618    0.108230   (  0.000009    0.000023    0.000008 )
      -0.051930   -0.116782    0.047521   (  0.000009    0.000024    0.000008 )
       0.109097   -0.103188    0.040062   (  0.000009    0.000024    0.000009 )
   M - matrix:
       0.017954    0.000000    0.008171   (  0.000002    0.000000    0.000003 )
       0.000000    0.032468    0.000000   (  0.000000    0.000022    0.000000 )
       0.008171    0.000000    0.015570   (  0.000003    0.000000    0.000002 )
UB fit with 300 obs out of 300 (total:300,skipped:0) (100.00%)
    unit cell:
      13.1778(14)   8.5696(9) 14.1494(14)       
      90.044(8)   119.265(11) 89.982(8)   
      V = 1393.9(2) 
    unit cell:
      13.1874(15)   8.556(3)  14.1610(16)       
      90.0        119.255(17) 90.0        
      V = 1393.9(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 300 obs out of 300 (total:300,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.rpb
13 of 307 peaks identified as outliers and rejected
294 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
294 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3.tabbin file
294 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=65, end=114,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_65.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_65.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_65.rpb
PROFFITPEAK info: 242 peaks in the peak location table
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.058522    0.089286    0.108665   (  0.000033    0.000172    0.000075 )
      -0.051392   -0.117595    0.048487   (  0.000033    0.000175    0.000076 )
       0.110672   -0.102221    0.039489   (  0.000047    0.000249    0.000108 )
   M - matrix:
       0.018314   -0.000044    0.008238   (  0.000012    0.000031    0.000014 )
      -0.000044    0.032250   -0.000036   (  0.000031    0.000072    0.000028 )
       0.008238   -0.000036    0.015719   (  0.000014    0.000028    0.000020 )
    unit cell:
      13.022(11)   8.579(7) 14.056(11)       
      89.95(6)   119.05(8)  89.93(7)   
      V = 1373(2) 
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.058522    0.089286    0.108665   (  0.000033    0.000172    0.000075 )
      -0.051392   -0.117595    0.048487   (  0.000033    0.000175    0.000076 )
       0.110672   -0.102221    0.039489   (  0.000047    0.000249    0.000108 )
   M - matrix:
       0.018314   -0.000044    0.008238   (  0.000012    0.000031    0.000014 )
      -0.000044    0.032250   -0.000036   (  0.000031    0.000072    0.000028 )
       0.008238   -0.000036    0.015719   (  0.000014    0.000028    0.000020 )
    unit cell:
      13.022(11)   8.579(7) 14.056(11)       
      89.95(6)   119.05(8)  89.93(7)   
      V = 1373(2) 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.058522    0.089286    0.108665   (  0.000033    0.000172    0.000075 )
      -0.051392   -0.117595    0.048487   (  0.000033    0.000175    0.000076 )
       0.110672   -0.102221    0.039489   (  0.000047    0.000249    0.000108 )
   M - matrix:
       0.018314   -0.000044    0.008238   (  0.000012    0.000031    0.000014 )
      -0.000044    0.032250   -0.000036   (  0.000031    0.000072    0.000028 )
       0.008238   -0.000036    0.015719   (  0.000014    0.000028    0.000020 )
    unit cell:
      13.022(11)   8.579(7) 14.056(11)       
      89.95(6)   119.05(8)  89.93(7)   
      V = 1373(2) 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
134 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Run 4 Omega scan: (-98.000 - -41.000,114 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=44.000)
HKL list info: 886 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058522    0.089286    0.108665   (  0.000033    0.000172    0.000075 )
      -0.051392   -0.117595    0.048487   (  0.000033    0.000175    0.000076 )
       0.110672   -0.102221    0.039489   (  0.000047    0.000249    0.000108 )
   M - matrix:
       0.018314   -0.000044    0.008238   (  0.000012    0.000031    0.000014 )
      -0.000044    0.032250   -0.000036   (  0.000031    0.000072    0.000028 )
       0.008238   -0.000036    0.015719   (  0.000014    0.000028    0.000020 )
   Constraint
   UB - matrix:
       0.058522    0.089286    0.108665   (  0.000033    0.000172    0.000075 )
      -0.051392   -0.117595    0.048487   (  0.000033    0.000175    0.000076 )
       0.110672   -0.102221    0.039489   (  0.000047    0.000249    0.000108 )
   M - matrix:
       0.018215    0.000000    0.008201   (  0.000015    0.000000    0.000015 )
       0.000000    0.033476    0.000000   (  0.000000    0.000297    0.000000 )
       0.008201    0.000000    0.015803   (  0.000015    0.000000    0.000039 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
      13.022(11)   8.579(7) 14.056(11)       
      89.95(6)   119.05(8)  89.93(7)   
      V = 1373(2) 
    unit cell:
      13.126(10)   8.48(4)  14.09(2)       
      90.0       118.90(15) 90.0     
      V = 1373(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=65, end=114,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_65.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_65.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_65.rpb
20 of 206 peaks identified as outliers and rejected
186 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
186 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4.tabbin file
186 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.88- 1.68  |        19    |    1.211 ( 0.224)   |    0.911 ( 0.127)   |    0.564 ( 0.376)   |
  1.62- 1.48  |        19    |    1.132 ( 0.206)   |    0.855 ( 0.208)   |    0.442 ( 0.212)   |
  1.48- 1.35  |        19    |    1.128 ( 0.110)   |    0.821 ( 0.130)   |    0.440 ( 0.199)   |
  1.34- 1.24  |        19    |    1.081 ( 0.165)   |    0.862 ( 0.186)   |    0.664 ( 0.190)   |
  1.24- 1.14  |        19    |    1.118 ( 0.171)   |    0.778 ( 0.168)   |    0.660 ( 0.188)   |
  1.14- 1.04  |        19    |    1.113 ( 0.111)   |    0.905 ( 0.178)   |    0.731 ( 0.258)   |
  1.04- 0.97  |        19    |    1.070 ( 0.111)   |    1.054 ( 0.206)   |    0.664 ( 0.176)   |
  0.97- 0.91  |        19    |    1.115 ( 0.156)   |    1.106 ( 0.159)   |    0.843 ( 0.230)   |
  0.91- 0.87  |        19    |    1.157 ( 0.218)   |    1.069 ( 0.260)   |    0.910 ( 0.229)   |
  0.86- 0.84  |        15    |    1.160 ( 0.147)   |    1.221 ( 0.165)   |    1.034 ( 0.193)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.88- 0.84  |       186    |    1.128 ( 0.172)   |    0.953 ( 0.226)   |    0.688 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
UB fit with 186 obs out of 186 (total:186,skipped:0) (100.00%)
   UB - matrix:
       0.058603    0.088896    0.108755   (  0.000020    0.000100    0.000046 )
      -0.051408   -0.117924    0.048555   (  0.000020    0.000099    0.000046 )
       0.110778   -0.102852    0.039600   (  0.000033    0.000162    0.000075 )
   M - matrix:
       0.018349   -0.000122    0.008264   (  0.000008    0.000020    0.000009 )
      -0.000122    0.032387   -0.000131   (  0.000020    0.000044    0.000017 )
       0.008264   -0.000131    0.015754   (  0.000009    0.000017    0.000012 )
    unit cell:
      13.014(7)   8.561(4) 14.045(6)       
      89.78(4)  119.08(5)  89.86(4)  
      V = 1367(1) 
OTKP changes: 186 1 1 1 
OTKP changes: 186 1 1 1 
OTKP changes: 186 1 1 1 
OTKP changes: 186 1 1 1 
OTKP changes: 186 1 1 1 
OTKP changes: 186 1 1 1 

*** 3D peak analysis started - run 4 (2nd cycle) ***
Run 4 Omega scan: (-98.000 - -41.000,114 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=44.000)
HKL list info: 888 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058603    0.088896    0.108755   (  0.000020    0.000100    0.000046 )
      -0.051408   -0.117924    0.048555   (  0.000020    0.000099    0.000046 )
       0.110778   -0.102852    0.039600   (  0.000033    0.000162    0.000075 )
   M - matrix:
       0.018349   -0.000122    0.008264   (  0.000008    0.000020    0.000009 )
      -0.000122    0.032387   -0.000131   (  0.000020    0.000044    0.000017 )
       0.008264   -0.000131    0.015754   (  0.000009    0.000017    0.000012 )
   Constraint
   UB - matrix:
       0.058603    0.088896    0.108755   (  0.000020    0.000100    0.000046 )
      -0.051408   -0.117924    0.048555   (  0.000020    0.000099    0.000046 )
       0.110778   -0.102852    0.039600   (  0.000033    0.000162    0.000075 )
   M - matrix:
       0.018263    0.000000    0.008223   (  0.000010    0.000000    0.000010 )
       0.000000    0.033507    0.000000   (  0.000000    0.000175    0.000000 )
       0.008223    0.000000    0.015791   (  0.000010    0.000000    0.000027 )
UB fit with 186 obs out of 186 (total:186,skipped:0) (100.00%)
    unit cell:
      13.014(7)   8.561(4) 14.045(6)       
      89.78(4)  119.08(5)  89.86(4)  
      V = 1367(1) 
    unit cell:
      13.103(7)   8.46(2)  14.091(16)       
      90.0      118.96(10) 90.0       
      V = 1367(4) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 186 obs out of 186 (total:186,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=65, end=114,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_65.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_65.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_65.rpb
23 of 204 peaks identified as outliers and rejected
181 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
181 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4.tabbin file
181 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.88- 1.68  |        18    |    1.125 ( 0.164)   |    0.877 ( 0.092)   |    0.661 ( 0.375)   |
  1.62- 1.49  |        18    |    1.102 ( 0.223)   |    0.826 ( 0.220)   |    0.466 ( 0.218)   |
  1.48- 1.36  |        18    |    1.102 ( 0.131)   |    0.861 ( 0.124)   |    0.470 ( 0.227)   |
  1.35- 1.25  |        18    |    1.078 ( 0.148)   |    0.865 ( 0.204)   |    0.647 ( 0.190)   |
  1.24- 1.17  |        18    |    1.083 ( 0.174)   |    0.738 ( 0.174)   |    0.550 ( 0.183)   |
  1.17- 1.10  |        18    |    1.122 ( 0.163)   |    0.941 ( 0.176)   |    0.650 ( 0.171)   |
  1.10- 0.99  |        18    |    1.074 ( 0.166)   |    0.988 ( 0.176)   |    0.646 ( 0.133)   |
  0.99- 0.95  |        18    |    1.112 ( 0.107)   |    1.157 ( 0.131)   |    0.715 ( 0.293)   |
  0.94- 0.89  |        18    |    1.126 ( 0.223)   |    1.134 ( 0.254)   |    0.857 ( 0.226)   |
  0.89- 0.84  |        19    |    1.048 ( 0.270)   |    1.200 ( 0.188)   |    0.978 ( 0.269)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.88- 0.84  |       181    |    1.097 ( 0.185)   |    0.960 ( 0.234)   |    0.666 ( 0.283)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.7  |       101    |    1.120 ( 0.169)   |    0.998 ( 0.242)   |    0.664 ( 0.289)   |
 10.7-13.4  |       101    |    1.107 ( 0.161)   |    0.939 ( 0.212)   |    0.637 ( 0.299)   |
 13.4-16.5  |       101    |    1.131 ( 0.202)   |    0.961 ( 0.227)   |    0.656 ( 0.241)   |
 16.5-20.1  |       101    |    1.094 ( 0.165)   |    0.981 ( 0.251)   |    0.676 ( 0.290)   |
 20.1-22.1  |       101    |    1.106 ( 0.182)   |    0.894 ( 0.215)   |    0.642 ( 0.253)   |
 22.1-24.4  |       101    |    1.138 ( 0.186)   |    0.922 ( 0.207)   |    0.651 ( 0.280)   |
 24.4-27.5  |       101    |    1.126 ( 0.189)   |    0.909 ( 0.186)   |    0.606 ( 0.247)   |
 27.5-32.5  |       101    |    1.123 ( 0.219)   |    0.885 ( 0.213)   |    0.654 ( 0.260)   |
 32.6-34.8  |       101    |    1.077 ( 0.215)   |    0.817 ( 0.210)   |    0.621 ( 0.212)   |
 34.9-44.0  |       105    |    1.109 ( 0.247)   |    0.819 ( 0.210)   |    0.578 ( 0.213)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      1014    |    1.113 ( 0.196)   |    0.912 ( 0.226)   |    0.638 ( 0.261)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0004 b=1.01
 e2 dimension: a=-0.0060 b=1.13
 e3 dimension: a=-0.0031 b=1.07

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       108
Maximum peak integral for reflections I/sig<=    100 - raw:      9919 lp-corr:     10791
Maximum peak integral for reflections I/sig<=  10000 - raw:     91498 lp-corr:     22048
PROFFITPEAK - Finished at Mon Feb 19 09:39:50 2024
PROFFITMAIN - Started at Mon Feb 19 09:39:50 2024
OTKP changes: 1014 4 3 3 
OTKP changes: 1014 4 3 3 
   No constraint
   UB - matrix:
       0.058685    0.090088    0.108978   (  0.000007    0.000010    0.000009 )
      -0.051843   -0.117696    0.048249   (  0.000007    0.000010    0.000009 )
       0.109865   -0.103628    0.039992   (  0.000006    0.000008    0.000008 )
   M - matrix:
       0.018202    0.000004    0.008288   (  0.000002    0.000002    0.000001 )
       0.000004    0.032707   -0.000006   (  0.000002    0.000003    0.000002 )
       0.008288   -0.000006    0.015804   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058685    0.090088    0.108978   (  0.000007    0.000010    0.000009 )
      -0.051843   -0.117696    0.048249   (  0.000007    0.000010    0.000009 )
       0.109865   -0.103628    0.039992   (  0.000006    0.000008    0.000008 )
   M - matrix:
       0.018191    0.000000    0.008271   (  0.000001    0.000000    0.000001 )
       0.000000    0.032741    0.000000   (  0.000000    0.000002    0.000000 )
       0.008271    0.000000    0.015761   (  0.000001    0.000000    0.000002 )
UB fit with 1014 obs out of 1014 (total:1014,skipped:0) (100.00%)
    unit cell:
      13.0878(8)   8.5184(5) 14.0458(10)       
      89.979(5)  119.252(7)  90.017(5)   
      V = 1366.24(15) 
    unit cell:
      13.0858(8)   8.5111(3) 14.0583(12)       
      90.0       119.240(10) 90.0        
      V = 1366.24(15) 
Run 1 has been already processed
Run 2 has been already processed

*** 3D integration started - run 3 (iprocessrunproffitmain) ***

Discarded reflections (start of 3, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
UB fit with 294 obs out of 294 (total:294,skipped:0) (100.00%)
   UB - matrix:
       0.058824    0.089980    0.108936   (  0.000012    0.000031    0.000011 )
      -0.051829   -0.117336    0.048289   (  0.000013    0.000033    0.000012 )
       0.109858   -0.103595    0.039898   (  0.000014    0.000036    0.000013 )
   M - matrix:
       0.018215   -0.000006    0.008288   (  0.000004    0.000005    0.000002 )
      -0.000006    0.032596    0.000003   (  0.000005    0.000012    0.000005 )
       0.008288    0.000003    0.015791   (  0.000002    0.000005    0.000003 )
    unit cell:
      13.083(2)    8.5329(12) 14.0521(19)       
      90.017(11) 119.256(15)  89.979(12)  
      V = 1368.7(3) 
OTKP changes: 294 1 1 1 
OTKP changes: 294 1 1 1 
OTKP changes: 294 1 1 1 
   No constraint
   UB - matrix:
       0.058557    0.090043    0.108688   (  0.000006    0.000016    0.000006 )
      -0.051874   -0.117328    0.047984   (  0.000008    0.000021    0.000007 )
       0.109484   -0.103741    0.039880   (  0.000007    0.000017    0.000006 )
   M - matrix:
       0.018107    0.000001    0.008241   (  0.000002    0.000003    0.000001 )
       0.000001    0.032636    0.000020   (  0.000003    0.000007    0.000002 )
       0.008241    0.000020    0.015706   (  0.000001    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.058557    0.090043    0.108688   (  0.000006    0.000016    0.000006 )
      -0.051874   -0.117328    0.047984   (  0.000008    0.000021    0.000007 )
       0.109484   -0.103741    0.039880   (  0.000007    0.000017    0.000006 )
   M - matrix:
       0.018105    0.000000    0.008239   (  0.000002    0.000000    0.000002 )
       0.000000    0.032690    0.000000   (  0.000000    0.000014    0.000000 )
       0.008239    0.000000    0.015699   (  0.000002    0.000000    0.000001 )
UB fit with 294 obs out of 294 (total:294,skipped:0) (100.00%)
    unit cell:
      13.1227(11)   8.5277(7) 14.0900(11)       
      90.056(6)   119.256(8)  89.975(7)   
      V = 1375.64(19) 
    unit cell:
      13.1256(10)   8.5223(19) 14.0954(10)       
      90.0        119.253(11)  90.0        
      V = 1375.6(3) 
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
HKL list info: 928 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058557    0.090043    0.108688   (  0.000006    0.000016    0.000006 )
      -0.051874   -0.117328    0.047984   (  0.000008    0.000021    0.000007 )
       0.109484   -0.103741    0.039880   (  0.000007    0.000017    0.000006 )
   M - matrix:
       0.018107    0.000001    0.008241   (  0.000002    0.000003    0.000001 )
       0.000001    0.032636    0.000020   (  0.000003    0.000007    0.000002 )
       0.008241    0.000020    0.015706   (  0.000001    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.058557    0.090043    0.108688   (  0.000006    0.000016    0.000006 )
      -0.051874   -0.117328    0.047984   (  0.000008    0.000021    0.000007 )
       0.109484   -0.103741    0.039880   (  0.000007    0.000017    0.000006 )
   M - matrix:
       0.018105    0.000000    0.008239   (  0.000002    0.000000    0.000002 )
       0.000000    0.032690    0.000000   (  0.000000    0.000014    0.000000 )
       0.008239    0.000000    0.015699   (  0.000002    0.000000    0.000001 )
UB fit with 294 obs out of 294 (total:294,skipped:0) (100.00%)
    unit cell:
      13.1227(11)   8.5277(7) 14.0900(11)       
      90.056(6)   119.256(8)  89.975(7)   
      V = 1375.64(19) 
    unit cell:
      13.1256(10)   8.5223(19) 14.0954(10)       
      90.0        119.253(11)  90.0        
      V = 1375.6(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 294 obs out of 294 (total:294,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 3) *******
   No constraint
   UB - matrix:
       0.134561   -0.000001    0.061258   (  0.000006    0.000016    0.000006 )
       0.000001    0.180649    0.000098   (  0.000008    0.000020    0.000007 )
      -0.000002    0.000001    0.109330   (  0.000007    0.000018    0.000006 )
   M - matrix:
       0.018107   -0.000000    0.008243   (  0.000002    0.000003    0.000001 )
      -0.000000    0.032634    0.000018   (  0.000003    0.000007    0.000003 )
       0.008243    0.000018    0.015706   (  0.000001    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.134561   -0.000001    0.061258   (  0.000006    0.000016    0.000006 )
       0.000001    0.180649    0.000098   (  0.000008    0.000020    0.000007 )
      -0.000002    0.000001    0.109330   (  0.000007    0.000018    0.000006 )
   M - matrix:
       0.018105    0.000000    0.008239   (  0.000002    0.000000    0.000002 )
       0.000000    0.032690    0.000000   (  0.000000    0.000014    0.000000 )
       0.008239    0.000000    0.015699   (  0.000002    0.000000    0.000001 )
UB fit with 294 obs out of 294 (total:294,skipped:0) (100.00%)
    unit cell:
      13.1233(7)   8.5279(9) 14.0908(9)       
      90.052(7)  119.261(6)  89.975(6)  
      V = 1375.75(19) 
    unit cell:
      13.1259(10)   8.5226(19) 14.0958(10)       
      90.0        119.253(11)  90.0        
      V = 1375.7(3) 
*** End best per run unit cell (run 3) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=     74.68 ph=     11.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_3_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_3_153.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 3: 8 0
Discarded reflections (end of 3, iprocessrunproffitmain):
 8 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 3 ***


*** 3D integration started - run 4 (iprocessrunproffitmain) ***

Discarded reflections (start of 4, iprocessrunproffitmain):
 8 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
   UB - matrix:
       0.058632    0.089775    0.108822   (  0.000007    0.000032    0.000014 )
      -0.051919   -0.117523    0.048121   (  0.000009    0.000042    0.000019 )
       0.109874   -0.103967    0.039946   (  0.000007    0.000034    0.000015 )
   M - matrix:
       0.018206   -0.000058    0.008271   (  0.000002    0.000005    0.000002 )
      -0.000058    0.032681   -0.000039   (  0.000005    0.000013    0.000005 )
       0.008271   -0.000039    0.015754   (  0.000002    0.000005    0.000004 )
    unit cell:
      13.084(2)    8.5219(13) 14.066(2)        
      89.964(13) 119.235(16)  89.899(12) 
      V = 1368.6(4) 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
   No constraint
   UB - matrix:
       0.058632    0.089775    0.108822   (  0.000007    0.000032    0.000014 )
      -0.051919   -0.117523    0.048121   (  0.000009    0.000042    0.000019 )
       0.109874   -0.103967    0.039946   (  0.000007    0.000034    0.000015 )
   M - matrix:
       0.018206   -0.000058    0.008271   (  0.000002    0.000005    0.000002 )
      -0.000058    0.032681   -0.000039   (  0.000005    0.000013    0.000005 )
       0.008271   -0.000039    0.015754   (  0.000002    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058632    0.089775    0.108822   (  0.000007    0.000032    0.000014 )
      -0.051919   -0.117523    0.048121   (  0.000009    0.000042    0.000019 )
       0.109874   -0.103967    0.039946   (  0.000007    0.000034    0.000015 )
   M - matrix:
       0.018195    0.000000    0.008260   (  0.000003    0.000000    0.000003 )
       0.000000    0.032829    0.000000   (  0.000000    0.000052    0.000000 )
       0.008260    0.000000    0.015750   (  0.000003    0.000000    0.000007 )
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
    unit cell:
      13.084(2)    8.5219(13) 14.066(2)        
      89.964(13) 119.235(16)  89.899(12) 
      V = 1368.6(4) 
    unit cell:
      13.094(2)   8.509(7) 14.073(4)       
      90.0      119.20(3)  90.0      
      V = 1369(1) 
Run 4 Omega scan: (-98.000 - -41.000,114 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.664)
HKL list info: 859 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058632    0.089775    0.108822   (  0.000007    0.000032    0.000014 )
      -0.051919   -0.117523    0.048121   (  0.000009    0.000042    0.000019 )
       0.109874   -0.103967    0.039946   (  0.000007    0.000034    0.000015 )
   M - matrix:
       0.018206   -0.000058    0.008271   (  0.000002    0.000005    0.000002 )
      -0.000058    0.032681   -0.000039   (  0.000005    0.000013    0.000005 )
       0.008271   -0.000039    0.015754   (  0.000002    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058632    0.089775    0.108822   (  0.000007    0.000032    0.000014 )
      -0.051919   -0.117523    0.048121   (  0.000009    0.000042    0.000019 )
       0.109874   -0.103967    0.039946   (  0.000007    0.000034    0.000015 )
   M - matrix:
       0.018195    0.000000    0.008260   (  0.000003    0.000000    0.000003 )
       0.000000    0.032829    0.000000   (  0.000000    0.000052    0.000000 )
       0.008260    0.000000    0.015750   (  0.000003    0.000000    0.000007 )
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
    unit cell:
      13.084(2)    8.5219(13) 14.066(2)        
      89.964(13) 119.235(16)  89.899(12) 
      V = 1368.6(4) 
    unit cell:
      13.094(2)   8.509(7) 14.073(4)       
      90.0      119.20(3)  90.0      
      V = 1369(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 4) *******
   No constraint
   UB - matrix:
       0.058632    0.089775    0.108822   (  0.000007    0.000032    0.000014 )
      -0.051919   -0.117523    0.048121   (  0.000009    0.000042    0.000019 )
       0.109874   -0.103967    0.039946   (  0.000007    0.000034    0.000015 )
   M - matrix:
       0.018206   -0.000058    0.008271   (  0.000002    0.000005    0.000002 )
      -0.000058    0.032681   -0.000039   (  0.000005    0.000013    0.000005 )
       0.008271   -0.000039    0.015754   (  0.000002    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058632    0.089775    0.108822   (  0.000007    0.000032    0.000014 )
      -0.051919   -0.117523    0.048121   (  0.000009    0.000042    0.000019 )
       0.109874   -0.103967    0.039946   (  0.000007    0.000034    0.000015 )
   M - matrix:
       0.018195    0.000000    0.008260   (  0.000003    0.000000    0.000003 )
       0.000000    0.032829    0.000000   (  0.000000    0.000052    0.000000 )
       0.008260    0.000000    0.015750   (  0.000003    0.000000    0.000007 )
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
    unit cell:
      13.084(2)    8.5219(13) 14.066(2)        
      89.964(13) 119.235(16)  89.899(12) 
      V = 1368.6(4) 
    unit cell:
      13.094(2)   8.509(7) 14.073(4)       
      90.0      119.20(3)  90.0      
      V = 1369(1) 
*** End best per run unit cell (run 4) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     74.68 ph=     11.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=114, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=65, end=114,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_65.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_65.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_65.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 4: 15 0
Discarded reflections (end of 4, iprocessrunproffitmain):
 23 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 4 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058607    0.090029    0.108913   (  0.000011    0.000015    0.000013 )
      -0.051852   -0.117844    0.048062   (  0.000007    0.000009    0.000009 )
       0.109830   -0.103759    0.039954   (  0.000010    0.000014    0.000012 )
   M - matrix:
       0.018186   -0.000009    0.008279   (  0.000003    0.000002    0.000002 )
      -0.000009    0.032758   -0.000004   (  0.000002    0.000004    0.000003 )
       0.008279   -0.000004    0.015768   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058607    0.090029    0.108913   (  0.000011    0.000015    0.000013 )
      -0.051852   -0.117844    0.048062   (  0.000007    0.000009    0.000009 )
       0.109830   -0.103759    0.039954   (  0.000010    0.000014    0.000012 )
   M - matrix:
       0.018182    0.000000    0.008248   (  0.000002    0.000000    0.000002 )
       0.000000    0.032803    0.000000   (  0.000000    0.000003    0.000000 )
       0.008248    0.000000    0.015719   (  0.000002    0.000000    0.000003 )
UB fit with 1014 obs out of 1014 (total:1014,skipped:0) (100.00%)
    unit cell:
      13.0955(10)   8.5117(7) 14.0638(13)       
      90.000(7)   119.268(9)  89.982(7)   
      V = 1367.5(2) 
    unit cell:
      13.0869(12)   8.5051(4) 14.0747(18)       
      90.0        119.200(14) 90.0        
      V = 1367.5(2) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 23 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 50 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
2968 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:39:52 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -41.000,114 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.664)
15 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-14.0000 max=112781.0000
PROFFIT INFO: signal sum lp corr: min=-15.7853 max=48000.3969
PROFFIT INFO: background sum: min=4.0000 max=73.0000
PROFFIT INFO: background sum sig2: min=89.0000 max=443.0000
PROFFIT INFO: num of signal pixels: min=89 max=571
PROFFIT INFO: Inet: min=-385.7156 max=1920016.0000
PROFFIT INFO: sig(Inet): min=30.1309 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=338.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      870    1519    1611    1643    1684    1843    2100    2459    2800    2929    2953
Percent     29.5    51.4    54.6    55.6    57.0    62.4    71.1    83.3    94.8    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2968    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2968    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    114778           295        265692.41          75.72     100.00
    114212-     41311           295         71780.68          36.02     100.00
     41248-     12940           295         25236.91          20.92     100.00
     12936-      2793           295          6882.52          10.55     100.00
      2742-       149           295           902.66           2.90      44.07
       148-        67           295            89.64           0.53       0.00
        67-        23           295            51.78           0.38       0.00
        22-       -60           295           -42.20          -0.37       0.00
       -60-       -76           295           -68.37          -0.49       0.00
       -76-      -386           298          -123.24          -1.02       0.00
------------------------------------------------------------------------------------
   1920016-      -386          2953         37002.52          14.50      44.36
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.41-      1.71           295         99760.66          38.79       46.78
      1.70-      1.44           295         53671.46          17.72       41.69
      1.44-      1.33           295         59527.42          17.09       44.07
      1.33-      1.22           295         43935.86          14.79       49.83
      1.22-      1.14           295         24597.99          10.10       42.03
      1.14-      1.07           295         27921.97          10.44       46.10
      1.07-      0.98           295         17343.47           7.96       41.02
      0.98-      0.92           295         19794.11           9.85       45.42
      0.92-      0.86           295         12357.51           8.43       41.69
      0.86-      0.79           298         11375.41           9.87       44.97
------------------------------------------------------------------------------------
     11.41-      0.79          2953         37002.52          14.50       44.36
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:39:52 2024
Sorting 2953 observations
393 unique observations with >     7.00 F2/sig(F2)
2953 observations in 4 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     113     633
Total number of frames 633
Maximum number of 393 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2953 observations in 4 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      56     319
Total number of frames 319
Frame #187 of 319 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
1152 observations >     7.00 F2/sig(F2)
1152 observations in 4 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      56     319
Total number of frames 319
Frame #16 of 319 skipped from refinement
Frame #77 of 319 skipped from refinement
Frame #85 of 319 skipped from refinement
Frame #171 of 319 skipped from refinement
Frame #179 of 319 skipped from refinement
Frame #187 of 319 skipped from refinement
Frame #200 of 319 skipped from refinement
Frame #210 of 319 skipped from refinement
Frame #214 of 319 skipped from refinement
Frame #218 of 319 skipped from refinement
Frame #220 of 319 skipped from refinement
Frame #230 of 319 skipped from refinement
Frame #251 of 319 skipped from refinement
Frame #264 of 319 skipped from refinement
Frame #276 of 319 skipped from refinement
Frame #290 of 319 skipped from refinement
16 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 1152 removed 247 = 905, unique = 391)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
905 observations in 4 runs
Run #  start #  end #  total #
    1       1      69      69
    2       1      90     159
    3       0     100     260
    4       0      56     317
Total number of frames 317
Frame #8 of 317 skipped from refinement
Frame #15 of 317 skipped from refinement
Frame #32 of 317 skipped from refinement
Frame #36 of 317 skipped from refinement
Frame #45 of 317 skipped from refinement
Frame #71 of 317 skipped from refinement
Frame #73 of 317 skipped from refinement
Frame #75 of 317 skipped from refinement
Frame #82 of 317 skipped from refinement
Frame #83 of 317 skipped from refinement
Frame #86 of 317 skipped from refinement
Frame #87 of 317 skipped from refinement
Frame #90 of 317 skipped from refinement
Frame #104 of 317 skipped from refinement
Frame #169 of 317 skipped from refinement
Frame #177 of 317 skipped from refinement
Frame #185 of 317 skipped from refinement
Frame #198 of 317 skipped from refinement
Frame #204 of 317 skipped from refinement
Frame #205 of 317 skipped from refinement
Frame #208 of 317 skipped from refinement
Frame #212 of 317 skipped from refinement
Frame #216 of 317 skipped from refinement
Frame #218 of 317 skipped from refinement
Frame #228 of 317 skipped from refinement
Frame #249 of 317 skipped from refinement
Frame #262 of 317 skipped from refinement
Frame #269 of 317 skipped from refinement
Frame #274 of 317 skipped from refinement
Frame #288 of 317 skipped from refinement
Frame #299 of 317 skipped from refinement
31 frames need to be skipped from refinement, because of missing redundant and/or observable data
391 unique data precomputed (should be 391)
391 unique data with 905 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 905 removed 0 = 905, unique = 391)
391 unique data precomputed (should be 391)
391 unique data with 905 observations
RMS deviation of equivalent data = 0.03199
Rint = 0.02600
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02600,  wR=   0.03213
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02159,  wR=   0.02692,  Acormin=0.970,  Acormax=1.043, Acor_av=1.001
 F test:    Probability=1.000, F=     1.436
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02104,  wR=   0.02630,  Acormin=0.959,  Acormax=1.041, Acor_av=0.996
 F test:    Probability=0.696, F=     1.047
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02025,  wR=   0.02558,  Acormin=0.960,  Acormax=1.036, Acor_av=1.000
 F test:    Probability=0.891, F=     1.116
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01978,  wR=   0.02510,  Acormin=0.957,  Acormax=1.042, Acor_av=0.997
 F test:    Probability=0.955, F=     1.164
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01887,  wR=   0.02426,  Acormin=0.954,  Acormax=1.079, Acor_av=0.998
 F test:    Probability=0.810, F=     1.082
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01894,  wR=   0.02437,  Acormin=0.956,  Acormax=1.041, Acor_av=0.998
 F test:    Probability=0.767, F=     1.068
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01858,  wR=   0.02411,  Acormin=0.958,  Acormax=1.055, Acor_av=0.998
 F test:    Probability=0.862, F=     1.104
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01837,  wR=   0.02386,  Acormin=0.954,  Acormax=1.066, Acor_av=0.998
 F test:    Probability=0.878, F=     1.112
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01823,  wR=   0.02378,  Acormin=0.953,  Acormax=1.077, Acor_av=0.998
 F test:    Probability=0.859, F=     1.103
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.01850,  wR=   0.02395,  Acormin=0.954,  Acormax=1.047, Acor_av=0.997
 F test:    Probability=0.804, F=     1.081
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.01813,  wR=   0.02366,  Acormin=0.958,  Acormax=1.062, Acor_av=0.998
 F test:    Probability=0.890, F=     1.118
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.01794,  wR=   0.02354,  Acormin=0.954,  Acormax=1.071, Acor_av=0.998
 F test:    Probability=0.900, F=     1.125
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.01778,  wR=   0.02329,  Acormin=0.952,  Acormax=1.090, Acor_av=0.998
 F test:    Probability=0.884, F=     1.117
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01752,  wR=   0.02277,  Acormin=0.947,  Acormax=1.086, Acor_av=0.998
 F test:    Probability=0.875, F=     1.113

Final absorption model (ne=4, no=1):
   Rint=   0.01978, Acormin=0.957, Acormax=1.042, Acor_av=0.997

Combined refinement in use
Rint:    0.02698
There are 286 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 302 pars with 45753 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03199
Using Levenberg-Marquardt:    0.00010
New wR=   0.02176
There are 30 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02600 with corrections    0.01649
Rint for all data:        0.02698 with corrections    0.01748
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02176
Using Levenberg-Marquardt:    0.00001
New wR=   0.02162
There are 30 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02600 with corrections    0.01652
Rint for all data:        0.02698 with corrections    0.01752
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02162
Using Levenberg-Marquardt:    0.00000
New wR=   0.02159
There are 30 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02600 with corrections    0.01653
Rint for all data:        0.02698 with corrections    0.01753
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02159
Using Levenberg-Marquardt:    0.00000
New wR=   0.02160
There are 30 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02600 with corrections    0.01653
Rint for all data:        0.02698 with corrections    0.01753
Final wR=   0.02160
Final frame scales: Min=  0.9142 Max=  1.0493
Final absorption correction factors: Amin=  0.9739 Amax=  1.0351
PROFFIT INFO: Inet (after scale3 abspack): min=-374.2966 max=1887371.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=30.9648 max=6709.1211

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/4 frame:1/202
2953 reflections read from tmp file
696 reflections are rejected (8 as outliers, 688 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0    816     69     40     42      8

Initial Chi^2=   0.32144
Cycle 1, Chi^2=   0.95265
Current error model SIG(F2)^2 =   0.38*(I_RAW + I_BACK)+(0.04528*<F2>)^2
Cycle 2, Chi^2=   0.99729
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.03949*<F2>)^2
Cycle 3, Chi^2=   0.99921
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03678*<F2>)^2
Cycle 4, Chi^2=   0.99981
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03519*<F2>)^2
Cycle 5, Chi^2=   0.99999
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03423*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03364*<F2>)^2
Cycle 7, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03328*<F2>)^2
Cycle 8, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03305*<F2>)^2
Cycle 9, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03291*<F2>)^2
Cycle 10, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03282*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03282*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1887371-    117844           295        264046.33          28.94     100.00
    117215-     41180           295         71947.95          26.06     100.00
     41162-     12914           295         25307.47          21.17     100.00
     12850-      2743           295          6906.60          13.57     100.00
      2739-       146           295           903.53           4.18      54.92
       146-        67           295            90.00           0.76       0.00
        67-        23           295            51.62           0.52       0.00
        22-       -60           295           -42.04          -0.42       0.00
       -60-       -75           295           -68.03          -0.55       0.00
       -75-      -374           298          -122.68          -0.95       0.00
------------------------------------------------------------------------------------
   1887371-      -374          2953         36864.46           9.32      45.45
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.41-      1.71           295         98501.41          12.94       47.12
      1.70-      1.44           295         53486.03           9.82       42.37
      1.44-      1.33           295         59683.69           9.90       44.41
      1.33-      1.22           295         43576.79          10.52       49.83
      1.22-      1.14           295         24624.79           8.45       44.07
      1.14-      1.07           295         27988.41           8.86       47.80
      1.07-      0.98           295         17307.85           7.45       43.39
      0.98-      0.92           295         19870.93           8.72       47.12
      0.92-      0.86           295         12405.66           7.83       42.37
      0.86-      0.79           298         11457.44           8.68       45.97
------------------------------------------------------------------------------------
     11.41-      0.79          2953         36864.46           9.32       45.45
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.41-      1.71           295         98501.41          12.94       47.12
     11.41-      1.44           590         75993.72          11.38       44.75
     11.41-      1.33           885         70557.04          10.89       44.63
     11.41-      1.22          1180         63811.98          10.80       45.93
     11.41-      1.14          1475         55974.54          10.33       45.56
     11.41-      1.07          1770         51310.19          10.08       45.93
     11.41-      0.98          2065         46452.71           9.71       45.57
     11.41-      0.92          2360         43129.99           9.58       45.76
     11.41-      0.86          2655         39716.17           9.39       45.39
     11.41-      0.79          2953         36864.46           9.32       45.45
------------------------------------------------------------------------------------
     11.41-      0.79          2953         36864.46           9.32       45.45
 
Scale applied to data: s=0.529837 (maximum obs:1887371.000,used system gain:1.0)!

Without outlier rejection...
Rint      0.018; Rsigma      0.038:  data 2953  -> merged 1666
With outlier rejection (X-ray)...
Rint      0.017; Rsigma      0.038:  data 2948  -> merged 1666
Rejected total: 5, method kkm 5, method Blessing 0

Completeness
direct cell (a, b, c) = (13.087, 8.505, 14.075), (alpha, beta, gamma) = (90.000, 119.200, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791517, 11.423858


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.07 -    1.86      124      263     1.69    47.15      210
   1.86 -    1.45      180      263     2.05    68.44      369
   1.45 -    1.27      206      263     2.30    78.33      473
   1.26 -    1.15      201      263     2.10    76.43      423
   1.15 -    1.06      186      263     1.83    70.72      340
   1.06 -    1.00      137      263     1.47    52.09      202
   1.00 -    0.95      136      263     1.39    51.71      189
   0.95 -    0.90      142      263     1.63    53.99      231
   0.90 -    0.87      129      263     1.62    49.05      209
   0.87 -    0.84      122      263     1.44    46.39      176
 ---------------------------------------------------------------
  14.07 -    0.84     1563     2630     1.81    59.43     2822
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:39:52 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.095527   8.511742  14.063759  89.9996 119.2683  89.9818 

    2948 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.31



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1470   1470   1470   1475   2205   1968   1974   2948


N (int>3sigma) =      0    653    652      1    639    653    880    900   1338


Mean intensity =    0.0   22.5   22.6   -0.0   16.4   15.0   19.2   19.0   19.6


Mean int/sigma =    0.0    9.5    9.6   -0.1    8.6    6.4    9.2    9.4    9.3

Lattice type: C chosen          Volume:      1367.50

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.808    7.810   12.989  101.52   99.05  113.95 

Niggli form:     a.a =    60.968      b.b =    61.003      c.c =   168.715
                 b.c =   -20.260      a.c =   -15.947      a.b =   -24.761 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.017 [   643] Vol =   1367.5
Cell:   13.096   8.512  14.064   90.00  119.27   89.98    Volume:      1367.50
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.016 [   330] Vol =    683.8
Cell:    7.808   7.810  12.989  101.52   99.05  113.95    Volume:       683.75
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1470   1470   1470   1475   2205   1968   1974   2948


N (int>3sigma) =      0    653    652      1    639    653    880    900   1338


Mean intensity =    0.0   22.5   22.6   -0.0   16.4   15.0   19.2   19.0   19.6


Mean int/sigma =    0.0    9.5    9.6   -0.1    8.6    6.4    9.2    9.4    9.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.992 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        33    50
 N I>3s   28     0
 <I>    39.8   0.0
 <I/s>  19.7   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.016      574        13.096 8.512 14.064  90.00 119.27 89.98
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.016      574        23.439 8.512 13.096  89.98 148.44 90.01
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.016      581        14.064 8.512 23.439  90.01 150.83 90.00
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.017      636        13.096 8.512 14.064  90.00 119.27 89.98
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      636        23.439 8.512 13.096  89.98 148.44 90.01
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.017      643        14.064 8.512 23.439  90.01 150.83 90.00

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.095527   8.511742  14.063759  89.9996 119.2683  89.9818
ZERR    4.00   0.001037   0.000719   0.001284   0.0071   0.0088   0.0066
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1876689-   101957      334      334      166    2.0    245759.01    28.77    0.012    0.012
    101181-    34144      306      305      166    1.8     61871.10    25.41    0.026    0.026
     33863-    11250      287      287      166    1.7     21183.49    20.20    0.037    0.037
     11244-     2165      285      282      166    1.7      5675.16    12.46    0.058    0.059
      2132-      113      278      277      166    1.7       670.24     3.43    0.170    0.176
       112-       58      248      248      166    1.5        78.18     0.65    0.515    0.619
        58-        1      324      324      166    2.0        26.37     0.25    0.901    2.852
         1-      -41      350      350      166    2.1       -13.68    -0.13    0.943    5.562
       -42-      -74      268      268      166    1.6       -59.01    -0.53    0.351    0.369
       -74-     -341      273      273      172    1.6      -111.70    -0.83    0.302    0.297
-------------------------------------------------------------------------------------------
   1876689-     -341     2953     2948     1666    1.8     36905.27     9.31    0.017    0.018
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      296      296      166             1.8     99180.69    12.99    0.010    0.010     0.034
1.70-1.42      344      342      166             2.1     52023.04    10.19    0.017    0.018     0.037
1.42-1.27      383      383      166             2.3     54238.78     9.64    0.015    0.015     0.037
1.27-1.17      357      355      166             2.1     35236.45     9.46    0.020    0.020     0.040
1.17-1.09      332      332      166             2.0     27748.82     8.73    0.021    0.021     0.042
1.09-1.01      249      249      166             1.5     18717.27     8.34    0.026    0.027     0.046
1.01-0.95      239      239      166             1.4     19715.78     7.95    0.027    0.027     0.044
0.95-0.90      267      267      166             1.6     14786.33     7.77    0.028    0.029     0.046
0.90-0.85      258      258      166             1.6     13741.00     8.11    0.048    0.049     0.045
0.85-0.79      228      227      172             1.3     10073.06     8.93    0.034    0.034     0.047
------------------------------------------------------------------------------------------------------
 inf-0.79     2953     2948     1666             1.8     36905.27     9.31    0.017    0.018     0.038
 inf-0.84     2826     2822     1563             1.8     38055.26     9.33    0.017    0.018     0.038
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      296      335      166   49.6      1.8     99180.69    18.81    0.010    0.024
1.70-1.42      342      228      166   72.8      2.1     52023.04    16.97    0.017    0.023
1.42-1.27      383      211      166   78.7      2.3     54238.78    15.84    0.015    0.024
1.27-1.17      355      210      166   79.0      2.1     35236.45    15.58    0.020    0.026
1.17-1.09      332      227      166   73.1      2.0     27748.82    13.48    0.021    0.029
1.09-1.01      249      291      166   57.0      1.5     18717.27    11.08    0.026    0.034
1.01-0.95      239      321      166   51.7      1.4     19715.78     9.86    0.027    0.032
0.95-0.90      267      307      166   54.1      1.6     14786.33    10.33    0.028    0.032
0.90-0.85      258      347      166   47.8      1.6     13741.00    10.47    0.048    0.032
0.85-0.79      227      613      172   28.1      1.3     10073.06    10.90    0.034    0.032
--------------------------------------------------------------------------------------------
 inf-0.79     2948     3097     1666   53.8      1.8     36905.27    13.73    0.017    0.026
 inf-0.84     2822     2630     1563   59.4      1.8     38055.26    13.88    0.017    0.026
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.058607    0.090029    0.108913   (  0.000011    0.000015    0.000013 )
      -0.051852   -0.117844    0.048062   (  0.000007    0.000009    0.000009 )
       0.109830   -0.103759    0.039954   (  0.000010    0.000014    0.000012 )
   M - matrix:
       0.018186   -0.000009    0.008279   (  0.000003    0.000002    0.000002 )
      -0.000009    0.032758   -0.000004   (  0.000002    0.000004    0.000003 )
       0.008279   -0.000004    0.015768   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058607    0.090029    0.108913   (  0.000011    0.000015    0.000013 )
      -0.051852   -0.117844    0.048062   (  0.000007    0.000009    0.000009 )
       0.109830   -0.103759    0.039954   (  0.000010    0.000014    0.000012 )
   M - matrix:
       0.018182    0.000000    0.008248   (  0.000002    0.000000    0.000002 )
       0.000000    0.032803    0.000000   (  0.000000    0.000003    0.000000 )
       0.008248    0.000000    0.015719   (  0.000002    0.000000    0.000003 )
    unit cell:
      13.0955(10)   8.5117(7) 14.0638(13)       
      90.000(7)   119.268(9)  89.982(7)   
      V = 1367.5(2) 
    unit cell:
      13.0869(12)   8.5051(4) 14.0747(18)       
      90.0        119.200(14) 90.0        
      V = 1367.5(2) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -41.000,114 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.664)
PROFFIT INFO: signal sum: min=-14.0000 max=112781.0000
PROFFIT INFO: signal sum lp corr: min=-15.7853 max=48000.3969
PROFFIT INFO: background sum: min=4.0000 max=73.0000
PROFFIT INFO: background sum sig2: min=89.0000 max=443.0000
PROFFIT INFO: num of signal pixels: min=89 max=571
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=63.4792 max=6702.8008
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=338.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      907    1612    1753    1816    1898    2216    2730    3448    4130    4388    4436
Percent     20.4    36.3    39.5    40.9    42.8    50.0    61.5    77.7    93.1    98.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2968    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2968    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    212530           148        371001.35          96.10     100.00
    212051-    114212           148        159359.94          55.09     100.00
    114143-     67275           148         88957.51          39.45     100.00
     67041-     41246           148         53904.54          32.43     100.00
     41089-     24106           148         31647.34          23.38     100.00
     24079-     12662           148         18357.37          18.29     100.00
     12587-      6275           148          9265.40          12.63     100.00
      6242-      2702           148          4267.88           8.27     100.00
      2664-       578           148          1478.44           4.37      84.46
       557-      -338           151           136.65           0.67       0.66
------------------------------------------------------------------------------------
   1920016-      -338          1483         73688.55          29.01      88.33
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.74           148        195780.53          75.88       89.19
      1.74-      1.44           148        110060.19          37.02       87.16
      1.44-      1.31           148        119875.53          35.00       92.57
      1.31-      1.23           148         86285.96          28.62       91.89
      1.22-      1.14           148         49337.33          20.60       87.16
      1.14-      1.07           148         55505.60          20.94       91.89
      1.07-      0.99           148         34517.68          15.90       81.08
      0.99-      0.92           148         35968.48          18.50       85.81
      0.92-      0.86           148         28726.44          18.56       89.19
      0.86-      0.79           151         21878.00          19.28       87.42
------------------------------------------------------------------------------------
      6.82-      0.79          1483         73688.55          29.01       88.33
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:39:53 2024
Sorting 1483 observations
394 unique observations with >     7.00 F2/sig(F2)
1483 observations in 4 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     112     631
Total number of frames 631
Maximum number of 394 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1483 observations in 4 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      56     319
Total number of frames 319
Frame #77 of 319 skipped from refinement
Frame #187 of 319 skipped from refinement
Frame #210 of 319 skipped from refinement
Frame #220 of 319 skipped from refinement
Frame #230 of 319 skipped from refinement
Frame #276 of 319 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
1152 observations >     7.00 F2/sig(F2)
1152 observations in 4 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      56     319
Total number of frames 319
Frame #16 of 319 skipped from refinement
Frame #77 of 319 skipped from refinement
Frame #85 of 319 skipped from refinement
Frame #171 of 319 skipped from refinement
Frame #179 of 319 skipped from refinement
Frame #187 of 319 skipped from refinement
Frame #200 of 319 skipped from refinement
Frame #210 of 319 skipped from refinement
Frame #214 of 319 skipped from refinement
Frame #218 of 319 skipped from refinement
Frame #220 of 319 skipped from refinement
Frame #230 of 319 skipped from refinement
Frame #251 of 319 skipped from refinement
Frame #264 of 319 skipped from refinement
Frame #276 of 319 skipped from refinement
Frame #290 of 319 skipped from refinement
16 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 1152 removed 247 = 905, unique = 391)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
905 observations in 4 runs
Run #  start #  end #  total #
    1       1      69      69
    2       1      90     159
    3       0     100     260
    4       0      56     317
Total number of frames 317
Frame #8 of 317 skipped from refinement
Frame #15 of 317 skipped from refinement
Frame #32 of 317 skipped from refinement
Frame #36 of 317 skipped from refinement
Frame #45 of 317 skipped from refinement
Frame #71 of 317 skipped from refinement
Frame #73 of 317 skipped from refinement
Frame #75 of 317 skipped from refinement
Frame #82 of 317 skipped from refinement
Frame #83 of 317 skipped from refinement
Frame #86 of 317 skipped from refinement
Frame #87 of 317 skipped from refinement
Frame #90 of 317 skipped from refinement
Frame #104 of 317 skipped from refinement
Frame #169 of 317 skipped from refinement
Frame #177 of 317 skipped from refinement
Frame #185 of 317 skipped from refinement
Frame #198 of 317 skipped from refinement
Frame #204 of 317 skipped from refinement
Frame #205 of 317 skipped from refinement
Frame #208 of 317 skipped from refinement
Frame #212 of 317 skipped from refinement
Frame #216 of 317 skipped from refinement
Frame #218 of 317 skipped from refinement
Frame #228 of 317 skipped from refinement
Frame #249 of 317 skipped from refinement
Frame #262 of 317 skipped from refinement
Frame #269 of 317 skipped from refinement
Frame #274 of 317 skipped from refinement
Frame #288 of 317 skipped from refinement
Frame #299 of 317 skipped from refinement
31 frames need to be skipped from refinement, because of missing redundant and/or observable data
391 unique data precomputed (should be 391)
391 unique data with 905 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 905 removed 0 = 905, unique = 391)
391 unique data precomputed (should be 391)
391 unique data with 905 observations
RMS deviation of equivalent data = 0.03199
Rint = 0.02600
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.02600,  wR=   0.03213
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02159,  wR=   0.02692,  Acormin=0.970,  Acormax=1.043, Acor_av=1.001
 F test:    Probability=1.000, F=     1.436
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02104,  wR=   0.02630,  Acormin=0.959,  Acormax=1.041, Acor_av=0.996
 F test:    Probability=0.696, F=     1.047
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02025,  wR=   0.02558,  Acormin=0.960,  Acormax=1.036, Acor_av=1.000
 F test:    Probability=0.891, F=     1.116
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.01978,  wR=   0.02510,  Acormin=0.957,  Acormax=1.042, Acor_av=0.997
 F test:    Probability=0.955, F=     1.164
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.01887,  wR=   0.02426,  Acormin=0.954,  Acormax=1.079, Acor_av=0.998
 F test:    Probability=0.810, F=     1.082
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.01894,  wR=   0.02437,  Acormin=0.956,  Acormax=1.041, Acor_av=0.998
 F test:    Probability=0.767, F=     1.068
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.01858,  wR=   0.02411,  Acormin=0.958,  Acormax=1.055, Acor_av=0.998
 F test:    Probability=0.862, F=     1.104
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.01837,  wR=   0.02386,  Acormin=0.954,  Acormax=1.066, Acor_av=0.998
 F test:    Probability=0.878, F=     1.112
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.01823,  wR=   0.02378,  Acormin=0.953,  Acormax=1.077, Acor_av=0.998
 F test:    Probability=0.859, F=     1.103
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.01850,  wR=   0.02395,  Acormin=0.954,  Acormax=1.047, Acor_av=0.997
 F test:    Probability=0.804, F=     1.081
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.01813,  wR=   0.02366,  Acormin=0.958,  Acormax=1.062, Acor_av=0.998
 F test:    Probability=0.890, F=     1.118
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.01794,  wR=   0.02354,  Acormin=0.954,  Acormax=1.071, Acor_av=0.998
 F test:    Probability=0.900, F=     1.125
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.01778,  wR=   0.02329,  Acormin=0.952,  Acormax=1.090, Acor_av=0.998
 F test:    Probability=0.884, F=     1.117
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01752,  wR=   0.02277,  Acormin=0.947,  Acormax=1.086, Acor_av=0.998
 F test:    Probability=0.875, F=     1.113

Final absorption model (ne=4, no=1):
   Rint=   0.01978, Acormin=0.957, Acormax=1.042, Acor_av=0.997

Combined refinement in use
Rint:    0.02637
There are 286 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 302 pars with 45753 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03199
Using Levenberg-Marquardt:    0.00010
New wR=   0.02205
There are 30 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02600 with corrections    0.01665
Rint for all data:        0.02637 with corrections    0.01702
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02205
Using Levenberg-Marquardt:    0.00001
New wR=   0.02196
There are 30 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02600 with corrections    0.01662
Rint for all data:        0.02637 with corrections    0.01699
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02196
Using Levenberg-Marquardt:    0.00000
New wR=   0.02198
There are 30 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.02600 with corrections    0.01663
Rint for all data:        0.02637 with corrections    0.01700
Final wR=   0.02198
Final frame scales: Min=  0.9150 Max=  1.0626
Final absorption correction factors: Amin=  0.9763 Amax=  1.0337
PROFFIT INFO: Inet (after scale3 abspack): min=-337.2414 max=1892214.1250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=62.8724 max=6687.9014

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/4 frame:1/201
1483 reflections read from tmp file
351 reflections are rejected (10 as outliers, 341 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0    413     31     21     21      4

Initial Chi^2=   0.36729
Cycle 1, Chi^2=   0.90017
Current error model SIG(F2)^2 =   0.89*(I_RAW + I_BACK)+(0.03130*<F2>)^2
Cycle 2, Chi^2=   0.98853
Current error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.01931*<F2>)^2
Cycle 3, Chi^2=   0.99986
Current error model SIG(F2)^2 =   1.13*(I_RAW + I_BACK)+(0.01634*<F2>)^2
Cycle 4, Chi^2=   1.00005
Current error model SIG(F2)^2 =   1.14*(I_RAW + I_BACK)+(0.01595*<F2>)^2
Cycle 5, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.15*(I_RAW + I_BACK)+(0.01591*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.15*(I_RAW + I_BACK)+(0.01591*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1892214-    209795           148        368744.47          48.43     100.00
    209583-    116642           148        158915.85          38.82     100.00
    115731-     67496           148         89208.52          30.91     100.00
     67398-     41074           148         53893.65          26.30     100.00
     41050-     24550           148         31631.63          20.11     100.00
     24397-     12834           148         18485.44          16.08     100.00
     12817-      6298           148          9318.55          11.39     100.00
      6248-      2719           148          4258.33           7.53     100.00
      2662-       575           148          1476.42           3.98      76.35
       567-      -337           151           136.74           0.66       0.66
------------------------------------------------------------------------------------
   1892214-      -337          1483         73458.33          20.38      87.53
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.74           148        193502.38          37.50       89.19
      1.74-      1.44           148        109686.46          25.85       85.81
      1.44-      1.31           148        120482.08          24.50       91.22
      1.31-      1.23           148         85701.50          21.82       91.89
      1.22-      1.14           148         49231.33          16.86       86.49
      1.14-      1.07           148         55616.72          16.96       89.86
      1.07-      0.99           148         34345.76          13.36       79.73
      0.99-      0.92           148         36161.72          15.48       85.81
      0.92-      0.86           148         28788.36          15.57       88.51
      0.86-      0.79           151         22107.91          16.01       86.75
------------------------------------------------------------------------------------
      6.82-      0.79          1483         73458.33          20.38       87.53
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.74           148        193502.38          37.50       89.19
      6.82-      1.44           296        151594.42          31.67       87.50
      6.82-      1.31           444        141223.64          29.28       88.74
      6.82-      1.23           592        127343.11          27.42       89.53
      6.82-      1.14           740        111720.75          25.31       88.92
      6.82-      1.07           888        102370.08          23.91       89.08
      6.82-      0.99          1036         92652.32          22.41       87.74
      6.82-      0.92          1184         85591.00          21.54       87.50
      6.82-      0.86          1332         79279.59          20.88       87.61
      6.82-      0.79          1483         73458.33          20.38       87.53
------------------------------------------------------------------------------------
      6.82-      0.79          1483         73458.33          20.38       87.53
 
Scale applied to data: s=0.528481 (maximum obs:1892214.125,used system gain:1.0)!

Without outlier rejection...
Rint      0.017; Rsigma      0.029:  data 1483  -> merged 835
With outlier rejection (X-ray)...
Rint      0.017; Rsigma      0.029:  data 1480  -> merged 835
Rejected total: 3, method kkm 3, method Blessing 0

Completeness
direct cell (a, b, c) = (13.087, 8.505, 14.075), (alpha, beta, gamma) = (90.000, 119.200, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791517, 6.822023


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.07 -    1.86       66      131     1.71    50.38      113
   1.86 -    1.46       86      131     2.10    65.65      181
   1.45 -    1.27      104      131     2.19    79.39      228
   1.27 -    1.15       97      131     2.23    74.05      216
   1.15 -    1.06       96      131     1.85    73.28      178
   1.06 -    1.00       67      131     1.51    51.15      101
   1.00 -    0.95       70      131     1.34    53.44       94
   0.95 -    0.91       65      131     1.63    49.62      106
   0.91 -    0.87       68      131     1.62    51.91      110
   0.87 -    0.84       67      140     1.39    47.86       93
 ---------------------------------------------------------------
  14.07 -    0.84      786     1319     1.81    59.59     1420
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:39:52 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.095527   8.511742  14.063759  89.9996 119.2683  89.9818 

    2948 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.31



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1470   1470   1470   1475   2205   1968   1974   2948


N (int>3sigma) =      0    653    652      1    639    653    880    900   1338


Mean intensity =    0.0   22.5   22.6   -0.0   16.4   15.0   19.2   19.0   19.6


Mean int/sigma =    0.0    9.5    9.6   -0.1    8.6    6.4    9.2    9.4    9.3

Lattice type: C chosen          Volume:      1367.50

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.808    7.810   12.989  101.52   99.05  113.95 

Niggli form:     a.a =    60.968      b.b =    61.003      c.c =   168.715
                 b.c =   -20.260      a.c =   -15.947      a.b =   -24.761 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.017 [   643] Vol =   1367.5
Cell:   13.096   8.512  14.064   90.00  119.27   89.98    Volume:      1367.50
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.016 [   330] Vol =    683.8
Cell:    7.808   7.810  12.989  101.52   99.05  113.95    Volume:       683.75
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1470   1470   1470   1475   2205   1968   1974   2948


N (int>3sigma) =      0    653    652      1    639    653    880    900   1338


Mean intensity =    0.0   22.5   22.6   -0.0   16.4   15.0   19.2   19.0   19.6


Mean int/sigma =    0.0    9.5    9.6   -0.1    8.6    6.4    9.2    9.4    9.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.992 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        33    50
 N I>3s   28     0
 <I>    39.8   0.0
 <I/s>  19.7   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.016      574        13.096 8.512 14.064  90.00 119.27 89.98
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.016      574        23.439 8.512 13.096  89.98 148.44 90.01
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.016      581        14.064 8.512 23.439  90.01 150.83 90.00
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.017      636        13.096 8.512 14.064  90.00 119.27 89.98
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      636        23.439 8.512 13.096  89.98 148.44 90.01
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.017      643        14.064 8.512 23.439  90.01 150.83 90.00

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.095527   8.511742  14.063759  89.9996 119.2683  89.9818
ZERR    4.00   0.001037   0.000719   0.001284   0.0071   0.0088   0.0066
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1883150-   194772      178      178       83    2.1    340635.76    47.25    0.012    0.012
    191643-   101909      156      155       83    1.9    138149.31    37.24    0.014    0.014
    100149-    60510      158      158       83    1.9     77147.25    29.41    0.024    0.025
     60481-    34003      148      147       83    1.8     45426.47    24.03    0.030    0.030
     33729-    21422      142      142       83    1.7     27133.84    18.87    0.032    0.033
     21407-    11193      145      145       83    1.7     15341.96    14.69    0.046    0.046
     11184-     5475      133      133       83    1.6      7954.84    10.61    0.055    0.054
      5293-     2165      152      151       83    1.8      3690.02     6.81    0.070    0.072
      2123-      289      149      149       83    1.8      1103.37     3.33    0.137    0.136
       276-     -337      122      122       88    1.4        74.06     0.39    0.663    0.860
-------------------------------------------------------------------------------------------
   1883150-     -337     1483     1480      835    1.8     73499.65    20.37    0.017    0.017
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.73      150      150       83             1.8    191485.35    37.33    0.010    0.010     0.020
1.73-1.42      175      174       83             2.1    104994.20    25.43    0.017    0.018     0.026
1.42-1.27      182      182       83             2.2    115442.75    23.87    0.014    0.014     0.026
1.27-1.17      187      187       83             2.3     67002.62    19.07    0.019    0.020     0.033
1.17-1.09      164      164       83             2.0     58481.99    17.75    0.020    0.020     0.036
1.09-1.01      131      131       83             1.6     32599.56    13.36    0.026    0.027     0.045
1.01-0.95      117      117       83             1.4     40383.16    15.44    0.025    0.025     0.040
0.95-0.90      133      132       83             1.6     29431.45    14.48    0.025    0.025     0.043
0.90-0.85      125      125       83             1.5     28116.69    15.82    0.046    0.047     0.041
0.85-0.79      119      118       88             1.3     19166.58    15.77    0.033    0.033     0.043
------------------------------------------------------------------------------------------------------
 inf-0.79     1483     1480      835             1.8     73499.65    20.37    0.017    0.017     0.029
 inf-0.84     1420     1418      785             1.8     75723.73    20.49    0.017    0.017     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.73      150      162       83   51.2      1.8    191485.35    53.67    0.010    0.013
1.73-1.42      174      120       83   69.2      2.1    104994.20    42.74    0.017    0.016
1.42-1.27      182      102       83   81.4      2.2    115442.75    39.50    0.014    0.017
1.27-1.17      187      106       83   78.3      2.3     67002.62    31.90    0.019    0.022
1.17-1.09      164      115       83   72.2      2.0     58481.99    27.20    0.020    0.025
1.09-1.01      131      145       83   57.2      1.6     32599.56    17.57    0.026    0.037
1.01-0.95      117      154       83   53.9      1.4     40383.16    19.10    0.025    0.030
0.95-0.90      132      165       83   50.3      1.6     29431.45    19.06    0.025    0.030
0.90-0.85      125      170       83   48.8      1.5     28116.69    20.31    0.046    0.029
0.85-0.79      118      302       88   29.1      1.3     19166.58    19.26    0.033    0.030
--------------------------------------------------------------------------------------------
 inf-0.79     1480     1550      835   53.9      1.8     73499.65    30.38    0.017    0.019
 inf-0.84     1418     1316      785   59.7      1.8     75723.73    30.79    0.017    0.019
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.08435 8.52189 14.06576 89.96369 119.23515 89.89892
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:40:22 2024)
ID: 15908; threads 115; handles 6807; mem 847164.00 (6949292.00)kB; time: 12w 4d 20h 43m 30s

MEMORY INFO: Memory PF:20536.0, Ph:12220.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6807, Memory: PF:827.2,peak PF: 1472.8, WS: 610.0, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20538.0, Ph:12223.0, V:6788.0;  
MEMORY INFO: Process info - Handles: 6807, Memory: PF:829.0,peak PF: 1472.8, WS: 611.8, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:40:22 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000011    0.000015    0.000013 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000009    0.000009 )
       0.110636   -0.104034    0.040459   (  0.000010    0.000014    0.000012 )
     13.06178 (    0.00103 )     8.54340 (    0.00072 )    14.10224 (    0.00129 )
     89.93928 (    0.00714 )   119.45447 (    0.00884 )    89.58629 (    0.00664 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:40:22 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000011    0.000015    0.000013 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000009    0.000009 )
       0.110636   -0.104034    0.040459   (  0.000010    0.000014    0.000012 )
   M - matrix:
       0.018186   -0.000009    0.008279   (  0.000003    0.000002    0.000002 )
      -0.000009    0.032758   -0.000004   (  0.000002    0.000004    0.000003 )
       0.008279   -0.000004    0.015768   (  0.000002    0.000003    0.000003 )
    unit cell:
      13.0618(10)   8.5434(7) 14.1022(13)       
      89.939(7)   119.454(9)  89.586(7)   
      V = 1370.2(2) 
    unit cell:
      13.0869(12)   8.5051(4) 14.0747(18)       
      90.0        119.200(14) 90.0        
      V = 1367.5(2) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_101.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_101.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=105, end=154,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_105.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_105.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_105.rpb
PROFFITPEAK info: 360 peaks in the peak location table
UB fit with 196 obs out of 197 (total:197,skipped:0) (99.49%)
   UB - matrix:
       0.058602    0.089521    0.108799   (  0.000032    0.000146    0.000047 )
      -0.051311   -0.117484    0.048650   (  0.000035    0.000160    0.000052 )
       0.110773   -0.102092    0.039983   (  0.000044    0.000197    0.000064 )
   M - matrix:
       0.018338   -0.000035    0.008309   (  0.000011    0.000026    0.000009 )
      -0.000035    0.032239   -0.000058   (  0.000026    0.000061    0.000022 )
       0.008309   -0.000058    0.015803   (  0.000009    0.000022    0.000013 )
    unit cell:
      13.034(9)   8.580(6) 14.041(8)       
      89.88(5)  119.21(7)  89.99(5)  
      V = 1371(2) 
UB fit with 196 obs out of 197 (total:197,skipped:0) (99.49%)
   UB - matrix:
       0.058602    0.089521    0.108799   (  0.000032    0.000146    0.000047 )
      -0.051311   -0.117484    0.048650   (  0.000035    0.000160    0.000052 )
       0.110773   -0.102092    0.039983   (  0.000044    0.000197    0.000064 )
   M - matrix:
       0.018338   -0.000035    0.008309   (  0.000011    0.000026    0.000009 )
      -0.000035    0.032239   -0.000058   (  0.000026    0.000061    0.000022 )
       0.008309   -0.000058    0.015803   (  0.000009    0.000022    0.000013 )
    unit cell:
      13.034(9)   8.580(6) 14.041(8)       
      89.88(5)  119.21(7)  89.99(5)  
      V = 1371(2) 
OTKP changes: 87 1 1 1 
   No constraint
   UB - matrix:
       0.058470    0.090217    0.108717   (  0.000018    0.000080    0.000026 )
      -0.052103   -0.117123    0.047824   (  0.000020    0.000089    0.000029 )
       0.109397   -0.103669    0.039975   (  0.000013    0.000060    0.000020 )
   M - matrix:
       0.018101    0.000036    0.008238   (  0.000004    0.000010    0.000004 )
       0.000036    0.032604    0.000063   (  0.000010    0.000028    0.000011 )
       0.008238    0.000063    0.015705   (  0.000004    0.000011    0.000006 )
   Constraint
   UB - matrix:
       0.058470    0.090217    0.108717   (  0.000018    0.000080    0.000026 )
      -0.052103   -0.117123    0.047824   (  0.000020    0.000089    0.000029 )
       0.109397   -0.103669    0.039975   (  0.000013    0.000060    0.000020 )
   M - matrix:
       0.018106    0.000000    0.008246   (  0.000004    0.000000    0.000005 )
       0.000000    0.032592    0.000000   (  0.000000    0.000080    0.000000 )
       0.008246    0.000000    0.015701   (  0.000005    0.000000    0.000006 )
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
    unit cell:
      13.124(4)   8.532(3) 14.090(5)       
      90.13(2)  119.25(3)  90.01(2)  
      V = 1376.5(7) 
    unit cell:
      13.124(3)   8.532(10) 14.093(4)       
      90.0      119.28(3)   90.0      
      V = 1376(2) 
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
   UB - matrix:
       0.058470    0.090217    0.108717   (  0.000018    0.000080    0.000026 )
      -0.052103   -0.117123    0.047824   (  0.000020    0.000089    0.000029 )
       0.109397   -0.103669    0.039975   (  0.000013    0.000060    0.000020 )
   M - matrix:
       0.018101    0.000036    0.008238   (  0.000004    0.000010    0.000004 )
       0.000036    0.032604    0.000063   (  0.000010    0.000028    0.000011 )
       0.008238    0.000063    0.015705   (  0.000004    0.000011    0.000006 )
    unit cell:
      13.124(4)   8.532(3) 14.090(5)       
      90.13(2)  119.25(3)  90.01(2)  
      V = 1376.5(7) 
OTKP changes: 87 1 1 1 
   No constraint
   UB - matrix:
       0.058470    0.090218    0.108717   (  0.000018    0.000080    0.000026 )
      -0.052104   -0.117122    0.047822   (  0.000020    0.000089    0.000029 )
       0.109396   -0.103671    0.039975   (  0.000013    0.000060    0.000020 )
   M - matrix:
       0.018101    0.000036    0.008238   (  0.000004    0.000010    0.000004 )
       0.000036    0.032605    0.000063   (  0.000010    0.000028    0.000011 )
       0.008238    0.000063    0.015704   (  0.000004    0.000011    0.000006 )
   Constraint
   UB - matrix:
       0.058470    0.090218    0.108717   (  0.000018    0.000080    0.000026 )
      -0.052104   -0.117122    0.047822   (  0.000020    0.000089    0.000029 )
       0.109396   -0.103671    0.039975   (  0.000013    0.000060    0.000020 )
   M - matrix:
       0.018105    0.000000    0.008246   (  0.000004    0.000000    0.000005 )
       0.000000    0.032590    0.000000   (  0.000000    0.000080    0.000000 )
       0.008246    0.000000    0.015701   (  0.000005    0.000000    0.000006 )
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
    unit cell:
      13.124(4)   8.532(3) 14.090(5)       
      90.13(2)  119.25(3)  90.01(2)  
      V = 1376.5(7) 
    unit cell:
      13.124(3)   8.532(10) 14.093(4)       
      90.0      119.28(3)   90.0      
      V = 1376(2) 
197 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.612)
HKL list info: 1117 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058470    0.090218    0.108717   (  0.000018    0.000080    0.000026 )
      -0.052104   -0.117122    0.047822   (  0.000020    0.000089    0.000029 )
       0.109396   -0.103671    0.039975   (  0.000013    0.000060    0.000020 )
   M - matrix:
       0.018101    0.000036    0.008238   (  0.000004    0.000010    0.000004 )
       0.000036    0.032605    0.000063   (  0.000010    0.000028    0.000011 )
       0.008238    0.000063    0.015704   (  0.000004    0.000011    0.000006 )
   Constraint
   UB - matrix:
       0.058470    0.090218    0.108717   (  0.000018    0.000080    0.000026 )
      -0.052104   -0.117122    0.047822   (  0.000020    0.000089    0.000029 )
       0.109396   -0.103671    0.039975   (  0.000013    0.000060    0.000020 )
   M - matrix:
       0.018105    0.000000    0.008246   (  0.000004    0.000000    0.000005 )
       0.000000    0.032590    0.000000   (  0.000000    0.000080    0.000000 )
       0.008246    0.000000    0.015701   (  0.000005    0.000000    0.000006 )
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
    unit cell:
      13.124(4)   8.532(3) 14.090(5)       
      90.13(2)  119.25(3)  90.01(2)  
      V = 1376.5(7) 
    unit cell:
      13.124(3)   8.532(10) 14.093(4)       
      90.0      119.28(3)   90.0      
      V = 1376(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=105, end=154,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_105.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_105.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_105.rpb
21 of 291 peaks identified as outliers and rejected
270 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
270 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4.tabbin file
270 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.60  |        27    |    1.195 ( 0.198)   |    0.869 ( 0.173)   |    0.617 ( 0.288)   |
  1.59- 1.43  |        27    |    1.104 ( 0.182)   |    0.820 ( 0.195)   |    0.426 ( 0.219)   |
  1.43- 1.30  |        27    |    1.071 ( 0.147)   |    0.804 ( 0.163)   |    0.541 ( 0.191)   |
  1.30- 1.20  |        27    |    1.061 ( 0.173)   |    0.793 ( 0.197)   |    0.564 ( 0.183)   |
  1.19- 1.13  |        27    |    1.089 ( 0.116)   |    0.856 ( 0.197)   |    0.653 ( 0.301)   |
  1.12- 1.02  |        27    |    1.081 ( 0.141)   |    0.953 ( 0.185)   |    0.639 ( 0.118)   |
  1.02- 0.96  |        27    |    1.111 ( 0.152)   |    1.036 ( 0.176)   |    0.774 ( 0.283)   |
  0.96- 0.91  |        27    |    1.057 ( 0.203)   |    1.116 ( 0.199)   |    0.694 ( 0.191)   |
  0.91- 0.87  |        27    |    1.132 ( 0.288)   |    1.096 ( 0.194)   |    0.830 ( 0.217)   |
  0.87- 0.84  |        27    |    1.099 ( 0.114)   |    1.214 ( 0.221)   |    0.957 ( 0.236)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.100 ( 0.182)   |    0.956 ( 0.238)   |    0.670 ( 0.271)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
   UB - matrix:
       0.058516    0.089975    0.108794   (  0.000005    0.000021    0.000007 )
      -0.052125   -0.117293    0.047869   (  0.000007    0.000029    0.000010 )
       0.109477   -0.103999    0.040023   (  0.000005    0.000020    0.000007 )
   M - matrix:
       0.018126   -0.000007    0.008253   (  0.000001    0.000003    0.000001 )
      -0.000007    0.032669    0.000012   (  0.000003    0.000009    0.000003 )
       0.008253    0.000012    0.015729   (  0.000001    0.000003    0.000002 )
    unit cell:
      13.1158(12)   8.5234(8) 14.0797(14)       
      90.043(8)   119.258(10) 89.965(8)   
      V = 1373.2(2) 
OTKP changes: 270 1 1 1 
OTKP changes: 270 1 1 1 
OTKP changes: 270 1 1 1 
OTKP changes: 270 1 1 1 
   No constraint
   UB - matrix:
       0.058491    0.089975    0.108782   (  0.000005    0.000021    0.000007 )
      -0.052129   -0.117291    0.047849   (  0.000007    0.000029    0.000010 )
       0.109460   -0.103999    0.040035   (  0.000005    0.000020    0.000007 )
   M - matrix:
       0.018120   -0.000007    0.008251   (  0.000001    0.000003    0.000001 )
      -0.000007    0.032669    0.000012   (  0.000003    0.000009    0.000003 )
       0.008251    0.000012    0.015726   (  0.000001    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058491    0.089975    0.108782   (  0.000005    0.000021    0.000007 )
      -0.052129   -0.117291    0.047849   (  0.000007    0.000029    0.000010 )
       0.109460   -0.103999    0.040035   (  0.000005    0.000020    0.000007 )
   M - matrix:
       0.018124    0.000000    0.008253   (  0.000001    0.000000    0.000001 )
       0.000000    0.032692    0.000000   (  0.000000    0.000023    0.000000 )
       0.008253    0.000000    0.015721   (  0.000001    0.000000    0.000002 )
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
    unit cell:
      13.1182(12)   8.5234(8) 14.0815(14)       
      90.043(8)   119.259(10) 89.965(8)   
      V = 1373.6(2) 
    unit cell:
      13.1192(8)   8.521(3)  14.0861(12)       
      90.0       119.270(10) 90.0        
      V = 1373.6(5) 

*** 3D peak analysis started - run 4 (2nd cycle) ***
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.612)
HKL list info: 1118 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058491    0.089975    0.108782   (  0.000005    0.000021    0.000007 )
      -0.052129   -0.117291    0.047849   (  0.000007    0.000029    0.000010 )
       0.109460   -0.103999    0.040035   (  0.000005    0.000020    0.000007 )
   M - matrix:
       0.018120   -0.000007    0.008251   (  0.000001    0.000003    0.000001 )
      -0.000007    0.032669    0.000012   (  0.000003    0.000009    0.000003 )
       0.008251    0.000012    0.015726   (  0.000001    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058491    0.089975    0.108782   (  0.000005    0.000021    0.000007 )
      -0.052129   -0.117291    0.047849   (  0.000007    0.000029    0.000010 )
       0.109460   -0.103999    0.040035   (  0.000005    0.000020    0.000007 )
   M - matrix:
       0.018124    0.000000    0.008253   (  0.000001    0.000000    0.000001 )
       0.000000    0.032692    0.000000   (  0.000000    0.000023    0.000000 )
       0.008253    0.000000    0.015721   (  0.000001    0.000000    0.000002 )
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
    unit cell:
      13.1182(12)   8.5234(8) 14.0815(14)       
      90.043(8)   119.259(10) 89.965(8)   
      V = 1373.6(2) 
    unit cell:
      13.1192(8)   8.521(3)  14.0861(12)       
      90.0       119.270(10) 90.0        
      V = 1373.6(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=105, end=154,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_105.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_105.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_105.rpb
19 of 289 peaks identified as outliers and rejected
270 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
270 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4.tabbin file
270 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_5_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_31.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_5_31.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_31.rpb
PROFFITPEAK info: 192 peaks in the peak location table
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
       0.058833    0.089659    0.108602   (  0.000125    0.000185    0.000148 )
      -0.051860   -0.116743    0.048616   (  0.000098    0.000145    0.000117 )
       0.109104   -0.103829    0.038044   (  0.000110    0.000163    0.000131 )
   M - matrix:
       0.018055    0.000001    0.008019   (  0.000030    0.000030    0.000023 )
       0.000001    0.032448    0.000112   (  0.000030    0.000058    0.000032 )
       0.008019    0.000112    0.015605   (  0.000023    0.000032    0.000036 )
    unit cell:
      13.051(13)   8.552(9) 14.038(16)       
      90.32(9)   118.54(11) 89.85(8)   
      V = 1376(2) 
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
       0.058833    0.089659    0.108602   (  0.000125    0.000185    0.000148 )
      -0.051860   -0.116743    0.048616   (  0.000098    0.000145    0.000117 )
       0.109104   -0.103829    0.038044   (  0.000110    0.000163    0.000131 )
   M - matrix:
       0.018055    0.000001    0.008019   (  0.000030    0.000030    0.000023 )
       0.000001    0.032448    0.000112   (  0.000030    0.000058    0.000032 )
       0.008019    0.000112    0.015605   (  0.000023    0.000032    0.000036 )
    unit cell:
      13.051(13)   8.552(9) 14.038(16)       
      90.32(9)   118.54(11) 89.85(8)   
      V = 1376(2) 
OTKP changes: 55 1 1 1 
   No constraint
   UB - matrix:
       0.057958    0.089630    0.108386   (  0.000081    0.000120    0.000096 )
      -0.052039   -0.117641    0.047698   (  0.000052    0.000077    0.000062 )
       0.109554   -0.103552    0.040058   (  0.000048    0.000071    0.000057 )
   M - matrix:
       0.018069   -0.000028    0.008188   (  0.000015    0.000015    0.000013 )
      -0.000028    0.032596   -0.000045   (  0.000015    0.000032    0.000019 )
       0.008188   -0.000045    0.015627   (  0.000013    0.000019    0.000022 )
   Constraint
   UB - matrix:
       0.057958    0.089630    0.108386   (  0.000081    0.000120    0.000096 )
      -0.052039   -0.117641    0.047698   (  0.000052    0.000077    0.000062 )
       0.109554   -0.103552    0.040058   (  0.000048    0.000071    0.000057 )
   M - matrix:
       0.018102    0.000000    0.008248   (  0.000025    0.000000    0.000033 )
       0.000000    0.032583    0.000000   (  0.000000    0.000038    0.000000 )
       0.008248    0.000000    0.015725   (  0.000033    0.000000    0.000043 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      13.124(6)   8.533(5) 14.112(10)       
      89.91(5)  119.16(6)  89.99(4)   
      V = 1380(1) 
    unit cell:
      13.138(18)   8.543(5) 14.10(3)       
      90.0       119.3(2)   90.0     
      V = 1380(3) 
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
       0.057958    0.089630    0.108386   (  0.000081    0.000120    0.000096 )
      -0.052039   -0.117641    0.047698   (  0.000052    0.000077    0.000062 )
       0.109554   -0.103552    0.040058   (  0.000048    0.000071    0.000057 )
   M - matrix:
       0.018069   -0.000028    0.008188   (  0.000015    0.000015    0.000013 )
      -0.000028    0.032596   -0.000045   (  0.000015    0.000032    0.000019 )
       0.008188   -0.000045    0.015627   (  0.000013    0.000019    0.000022 )
    unit cell:
      13.124(6)   8.533(5) 14.112(10)       
      89.91(5)  119.16(6)  89.99(4)   
      V = 1380(1) 
OTKP changes: 55 1 1 1 
   No constraint
   UB - matrix:
       0.057956    0.089630    0.108385   (  0.000081    0.000120    0.000096 )
      -0.052039   -0.117642    0.047697   (  0.000052    0.000077    0.000062 )
       0.109555   -0.103551    0.040061   (  0.000048    0.000071    0.000057 )
   M - matrix:
       0.018069   -0.000028    0.008188   (  0.000015    0.000015    0.000013 )
      -0.000028    0.032596   -0.000045   (  0.000015    0.000032    0.000019 )
       0.008188   -0.000045    0.015627   (  0.000013    0.000019    0.000022 )
   Constraint
   UB - matrix:
       0.057956    0.089630    0.108385   (  0.000081    0.000120    0.000096 )
      -0.052039   -0.117642    0.047697   (  0.000052    0.000077    0.000062 )
       0.109555   -0.103551    0.040061   (  0.000048    0.000071    0.000057 )
   M - matrix:
       0.018102    0.000000    0.008248   (  0.000025    0.000000    0.000033 )
       0.000000    0.032582    0.000000   (  0.000000    0.000038    0.000000 )
       0.008248    0.000000    0.015725   (  0.000033    0.000000    0.000043 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      13.124(6)   8.533(5) 14.112(10)       
      89.91(5)  119.16(6)  89.99(4)   
      V = 1380(1) 
    unit cell:
      13.138(18)   8.543(5) 14.10(3)       
      90.0       119.3(2)   90.0     
      V = 1380(3) 
106 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.642)
HKL list info: 712 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.057956    0.089630    0.108385   (  0.000081    0.000120    0.000096 )
      -0.052039   -0.117642    0.047697   (  0.000052    0.000077    0.000062 )
       0.109555   -0.103551    0.040061   (  0.000048    0.000071    0.000057 )
   M - matrix:
       0.018069   -0.000028    0.008188   (  0.000015    0.000015    0.000013 )
      -0.000028    0.032596   -0.000045   (  0.000015    0.000032    0.000019 )
       0.008188   -0.000045    0.015627   (  0.000013    0.000019    0.000022 )
   Constraint
   UB - matrix:
       0.057956    0.089630    0.108385   (  0.000081    0.000120    0.000096 )
      -0.052039   -0.117642    0.047697   (  0.000052    0.000077    0.000062 )
       0.109555   -0.103551    0.040061   (  0.000048    0.000071    0.000057 )
   M - matrix:
       0.018102    0.000000    0.008248   (  0.000025    0.000000    0.000033 )
       0.000000    0.032582    0.000000   (  0.000000    0.000038    0.000000 )
       0.008248    0.000000    0.015725   (  0.000033    0.000000    0.000043 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      13.124(6)   8.533(5) 14.112(10)       
      89.91(5)  119.16(6)  89.99(4)   
      V = 1380(1) 
    unit cell:
      13.138(18)   8.543(5) 14.10(3)       
      90.0       119.3(2)   90.0     
      V = 1380(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_5_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_5_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_31.rpb
17 of 152 peaks identified as outliers and rejected
135 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
135 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5.tabbin file
135 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.144 ( 0.136)   |    0.859 ( 0.099)   |    0.554 ( 0.343)   |
  1.64- 1.43  |        14    |    1.067 ( 0.169)   |    0.774 ( 0.145)   |    0.695 ( 0.210)   |
  1.43- 1.31  |        14    |    1.096 ( 0.218)   |    0.783 ( 0.095)   |    0.617 ( 0.177)   |
  1.31- 1.21  |        14    |    1.116 ( 0.176)   |    0.750 ( 0.153)   |    0.607 ( 0.225)   |
  1.21- 1.13  |        14    |    1.090 ( 0.168)   |    0.870 ( 0.124)   |    0.666 ( 0.173)   |
  1.13- 1.02  |        14    |    1.072 ( 0.281)   |    0.925 ( 0.107)   |    0.598 ( 0.110)   |
  1.01- 0.96  |        14    |    0.984 ( 0.142)   |    1.003 ( 0.172)   |    0.667 ( 0.196)   |
  0.95- 0.91  |        14    |    1.046 ( 0.130)   |    1.065 ( 0.195)   |    0.733 ( 0.172)   |
  0.91- 0.86  |        14    |    1.090 ( 0.151)   |    1.095 ( 0.125)   |    0.930 ( 0.223)   |
  0.86- 0.83  |         9    |    1.125 ( 0.179)   |    1.066 ( 0.179)   |    0.979 ( 0.218)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       135    |    1.082 ( 0.185)   |    0.914 ( 0.188)   |    0.694 ( 0.247)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
   UB - matrix:
       0.058168    0.089585    0.108601   (  0.000017    0.000027    0.000020 )
      -0.052201   -0.117635    0.047616   (  0.000012    0.000020    0.000015 )
       0.109690   -0.103730    0.040134   (  0.000014    0.000023    0.000017 )
   M - matrix:
       0.018140   -0.000027    0.008234   (  0.000004    0.000004    0.000003 )
      -0.000027    0.032623   -0.000035   (  0.000004    0.000008    0.000004 )
       0.008234   -0.000035    0.015672   (  0.000003    0.000004    0.000005 )
    unit cell:
      13.1073(17)   8.5293(12) 14.102(2)        
      89.932(12)  119.231(14)  89.978(11) 
      V = 1375.8(3) 
OTKP changes: 135 1 1 1 
   No constraint
   UB - matrix:
       0.058104    0.089576    0.108568   (  0.000017    0.000026    0.000020 )
      -0.052208   -0.117661    0.047571   (  0.000012    0.000019    0.000014 )
       0.109704   -0.103701    0.040207   (  0.000014    0.000022    0.000017 )
   M - matrix:
       0.018137   -0.000029    0.008235   (  0.000004    0.000004    0.000003 )
      -0.000029    0.032622   -0.000042   (  0.000004    0.000008    0.000004 )
       0.008235   -0.000042    0.015667   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058104    0.089576    0.108568   (  0.000017    0.000026    0.000020 )
      -0.052208   -0.117661    0.047571   (  0.000012    0.000019    0.000014 )
       0.109704   -0.103701    0.040207   (  0.000014    0.000022    0.000017 )
   M - matrix:
       0.018130    0.000000    0.008235   (  0.000007    0.000000    0.000009 )
       0.000000    0.032641    0.000000   (  0.000000    0.000010    0.000000 )
       0.008235    0.000000    0.015677   (  0.000009    0.000000    0.000011 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
      13.1105(16)   8.5295(11) 14.106(2)        
      89.917(11)  119.246(14)  89.981(10) 
      V = 1376.4(3) 
    unit cell:
      13.114(5)   8.5285(13) 14.103(7)       
      90.0      119.24(6)    90.0      
      V = 1376.4(9) 

*** 3D peak analysis started - run 5 (2nd cycle) ***
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.639)
HKL list info: 703 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058104    0.089576    0.108568   (  0.000017    0.000026    0.000020 )
      -0.052208   -0.117661    0.047571   (  0.000012    0.000019    0.000014 )
       0.109704   -0.103701    0.040207   (  0.000014    0.000022    0.000017 )
   M - matrix:
       0.018137   -0.000029    0.008235   (  0.000004    0.000004    0.000003 )
      -0.000029    0.032622   -0.000042   (  0.000004    0.000008    0.000004 )
       0.008235   -0.000042    0.015667   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058104    0.089576    0.108568   (  0.000017    0.000026    0.000020 )
      -0.052208   -0.117661    0.047571   (  0.000012    0.000019    0.000014 )
       0.109704   -0.103701    0.040207   (  0.000014    0.000022    0.000017 )
   M - matrix:
       0.018130    0.000000    0.008235   (  0.000007    0.000000    0.000009 )
       0.000000    0.032641    0.000000   (  0.000000    0.000010    0.000000 )
       0.008235    0.000000    0.015677   (  0.000009    0.000000    0.000011 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
      13.1105(16)   8.5295(11) 14.106(2)        
      89.917(11)  119.246(14)  89.981(10) 
      V = 1376.4(3) 
    unit cell:
      13.114(5)   8.5285(13) 14.103(7)       
      90.0      119.24(6)    90.0      
      V = 1376.4(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_5_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_5_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_31.rpb
16 of 152 peaks identified as outliers and rejected
136 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
136 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5.tabbin file
136 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=2, end=51,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_2.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_2.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_2.rpb
PROFFITPEAK info: 99 peaks in the peak location table
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
   UB - matrix:
       0.058430    0.090756    0.108404   (  0.000158    0.000137    0.000145 )
      -0.052708   -0.117175    0.048020   (  0.000143    0.000124    0.000131 )
       0.108517   -0.106169    0.040151   (  0.000184    0.000159    0.000168 )
   M - matrix:
       0.017968   -0.000042    0.008160   (  0.000046    0.000036    0.000029 )
      -0.000042    0.033238   -0.000051   (  0.000036    0.000051    0.000032 )
       0.008160   -0.000051    0.015670   (  0.000029    0.000032    0.000036 )
    unit cell:
      13.153(17)   8.450(10) 14.085(16)       
      89.91(10)  119.10(13)  89.96(10)  
      V = 1368(3) 
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
   UB - matrix:
       0.058430    0.090756    0.108404   (  0.000158    0.000137    0.000145 )
      -0.052708   -0.117175    0.048020   (  0.000143    0.000124    0.000131 )
       0.108517   -0.106169    0.040151   (  0.000184    0.000159    0.000168 )
   M - matrix:
       0.017968   -0.000042    0.008160   (  0.000046    0.000036    0.000029 )
      -0.000042    0.033238   -0.000051   (  0.000036    0.000051    0.000032 )
       0.008160   -0.000051    0.015670   (  0.000029    0.000032    0.000036 )
    unit cell:
      13.153(17)   8.450(10) 14.085(16)       
      89.91(10)  119.10(13)  89.96(10)  
      V = 1368(3) 
OTKP changes: 32 1 1 1 
   No constraint
   UB - matrix:
       0.058379    0.089182    0.108973   (  0.000106    0.000092    0.000097 )
      -0.051823   -0.117571    0.047441   (  0.000123    0.000107    0.000113 )
       0.109240   -0.103119    0.039516   (  0.000044    0.000038    0.000041 )
   M - matrix:
       0.018027    0.000035    0.008220   (  0.000020    0.000020    0.000016 )
       0.000035    0.032410    0.000066   (  0.000020    0.000031    0.000020 )
       0.008220    0.000066    0.015687   (  0.000016    0.000020    0.000024 )
   Constraint
   UB - matrix:
       0.058379    0.089182    0.108973   (  0.000106    0.000092    0.000097 )
      -0.051823   -0.117571    0.047441   (  0.000123    0.000107    0.000113 )
       0.109240   -0.103119    0.039516   (  0.000044    0.000038    0.000041 )
   M - matrix:
       0.018109    0.000000    0.008276   (  0.000077    0.000000    0.000034 )
       0.000000    0.032451    0.000000   (  0.000000    0.000024    0.000000 )
       0.008276    0.000000    0.015758   (  0.000034    0.000000    0.000022 )
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
    unit cell:
      13.152(9)   8.557(6) 14.099(12)       
      90.15(6)  119.26(8)  90.00(6)   
      V = 1384(2) 
    unit cell:
      13.15(4)   8.565(3) 14.10(2)       
      90.0     119.3(3)   90.0     
      V = 1384(5) 
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
   UB - matrix:
       0.058379    0.089182    0.108973   (  0.000106    0.000092    0.000097 )
      -0.051823   -0.117571    0.047441   (  0.000123    0.000107    0.000113 )
       0.109240   -0.103119    0.039516   (  0.000044    0.000038    0.000041 )
   M - matrix:
       0.018027    0.000035    0.008220   (  0.000020    0.000020    0.000016 )
       0.000035    0.032410    0.000066   (  0.000020    0.000031    0.000020 )
       0.008220    0.000066    0.015687   (  0.000016    0.000020    0.000024 )
    unit cell:
      13.152(9)   8.557(6) 14.099(12)       
      90.15(6)  119.26(8)  90.00(6)   
      V = 1384(2) 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
55 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Run 6 Omega scan: (-51.000 - -25.500,51 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.744)
HKL list info: 563 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=2, end=51,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_2.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_2.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_2.rpb
15 of 89 peaks identified as outliers and rejected
74 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
74 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6.tabbin file
74 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.92- 1.69  |         7    |    1.083 ( 0.058)   |    0.838 ( 0.117)   |    0.687 ( 0.342)   |
  1.66- 1.58  |         7    |    1.129 ( 0.179)   |    0.759 ( 0.209)   |    0.572 ( 0.289)   |
  1.56- 1.38  |         7    |    1.035 ( 0.172)   |    0.769 ( 0.091)   |    0.493 ( 0.199)   |
  1.37- 1.28  |         7    |    1.112 ( 0.134)   |    0.735 ( 0.190)   |    0.526 ( 0.173)   |
  1.26- 1.19  |         7    |    1.112 ( 0.090)   |    0.872 ( 0.133)   |    0.759 ( 0.124)   |
  1.19- 1.15  |         7    |    1.333 ( 0.201)   |    0.801 ( 0.229)   |    0.609 ( 0.167)   |
  1.12- 0.99  |         7    |    1.158 ( 0.182)   |    1.006 ( 0.136)   |    0.630 ( 0.221)   |
  0.99- 0.96  |         7    |    1.165 ( 0.182)   |    0.996 ( 0.135)   |    0.589 ( 0.125)   |
  0.96- 0.93  |         7    |    1.159 ( 0.131)   |    1.009 ( 0.142)   |    0.866 ( 0.310)   |
  0.92- 0.84  |        11    |    1.230 ( 0.241)   |    1.060 ( 0.159)   |    1.064 ( 0.222)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.92- 0.84  |        74    |    1.156 ( 0.187)   |    0.894 ( 0.199)   |    0.700 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.058226    0.089554    0.108750   (  0.000022    0.000020    0.000020 )
      -0.051805   -0.117624    0.047409   (  0.000031    0.000029    0.000029 )
       0.109521   -0.103329    0.039700   (  0.000027    0.000026    0.000026 )
   M - matrix:
       0.018069   -0.000009    0.008224   (  0.000007    0.000006    0.000005 )
      -0.000009    0.032532    0.000060   (  0.000006    0.000009    0.000005 )
       0.008224    0.000060    0.015650   (  0.000005    0.000005    0.000006 )
    unit cell:
      13.139(3)    8.5413(18) 14.118(3)        
      90.188(17) 119.28(2)    89.890(18) 
      V = 1382.0(5) 
OTKP changes: 74 1 1 1 
   No constraint
   UB - matrix:
       0.058275    0.089536    0.108844   (  0.000017    0.000016    0.000016 )
      -0.051755   -0.117692    0.047501   (  0.000029    0.000027    0.000027 )
       0.109696   -0.103172    0.039750   (  0.000025    0.000024    0.000024 )
   M - matrix:
       0.018108   -0.000009    0.008245   (  0.000007    0.000005    0.000004 )
      -0.000009    0.032513    0.000054   (  0.000005    0.000008    0.000005 )
       0.008245    0.000054    0.015684   (  0.000004    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058275    0.089536    0.108844   (  0.000017    0.000016    0.000016 )
      -0.051755   -0.117692    0.047501   (  0.000029    0.000027    0.000027 )
       0.109696   -0.103172    0.039750   (  0.000025    0.000024    0.000024 )
   M - matrix:
       0.018106    0.000000    0.008239   (  0.000017    0.000000    0.000008 )
       0.000000    0.032574    0.000000   (  0.000000    0.000005    0.000000 )
       0.008239    0.000000    0.015724   (  0.000008    0.000000    0.000005 )
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
    unit cell:
      13.127(3)    8.5439(17) 14.105(2)        
      90.169(15) 119.29(2)    89.900(16) 
      V = 1379.7(4) 
    unit cell:
      13.132(8)   8.5438(7) 14.091(5)       
      90.0      119.23(6)   90.0      
      V = 1380(1) 

*** 3D peak analysis started - run 6 (2nd cycle) ***
Run 6 Omega scan: (-51.000 - -25.500,51 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.678)
HKL list info: 564 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=2, end=51,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_2.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_2.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_2.rpb
16 of 91 peaks identified as outliers and rejected
75 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
75 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6.tabbin file
75 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.00- 1.69  |         8    |    1.094 ( 0.063)   |    0.813 ( 0.059)   |    0.647 ( 0.262)   |
  1.66- 1.56  |         8    |    1.057 ( 0.122)   |    0.732 ( 0.182)   |    0.616 ( 0.262)   |
  1.52- 1.38  |         8    |    1.195 ( 0.302)   |    0.774 ( 0.197)   |    0.485 ( 0.156)   |
  1.38- 1.28  |         8    |    1.185 ( 0.169)   |    0.791 ( 0.188)   |    0.505 ( 0.152)   |
  1.26- 1.19  |         8    |    1.114 ( 0.336)   |    0.834 ( 0.183)   |    0.643 ( 0.260)   |
  1.18- 1.04  |         8    |    1.240 ( 0.207)   |    0.776 ( 0.154)   |    0.691 ( 0.116)   |
  1.04- 0.98  |         8    |    1.162 ( 0.148)   |    0.955 ( 0.168)   |    0.578 ( 0.111)   |
  0.97- 0.93  |         8    |    1.289 ( 0.182)   |    1.051 ( 0.147)   |    0.745 ( 0.371)   |
  0.92- 0.85  |         8    |    1.080 ( 0.276)   |    0.980 ( 0.257)   |    0.985 ( 0.274)   |
  0.85- 0.84  |         3    |    1.241 ( 0.280)   |    1.014 ( 0.227)   |    1.153 ( 0.273)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.00- 0.84  |        75    |    1.161 ( 0.232)   |    0.862 ( 0.209)   |    0.675 ( 0.290)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.6  |       131    |    1.119 ( 0.177)   |    0.996 ( 0.243)   |    0.666 ( 0.271)   |
 10.6-13.3  |       131    |    1.109 ( 0.171)   |    0.954 ( 0.219)   |    0.650 ( 0.278)   |
 13.3-16.8  |       131    |    1.109 ( 0.192)   |    0.952 ( 0.225)   |    0.671 ( 0.290)   |
 16.8-20.0  |       131    |    1.083 ( 0.157)   |    0.947 ( 0.250)   |    0.683 ( 0.270)   |
 20.0-22.2  |       131    |    1.104 ( 0.186)   |    0.898 ( 0.218)   |    0.665 ( 0.260)   |
 22.2-24.6  |       131    |    1.133 ( 0.185)   |    0.940 ( 0.212)   |    0.654 ( 0.252)   |
 24.6-27.9  |       131    |    1.127 ( 0.196)   |    0.924 ( 0.190)   |    0.624 ( 0.274)   |
 28.0-32.7  |       131    |    1.143 ( 0.225)   |    0.890 ( 0.213)   |    0.649 ( 0.242)   |
 32.7-35.0  |       131    |    1.103 ( 0.198)   |    0.841 ( 0.208)   |    0.625 ( 0.239)   |
 35.0-44.0  |       135    |    1.123 ( 0.237)   |    0.821 ( 0.198)   |    0.582 ( 0.203)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      1314    |    1.115 ( 0.195)   |    0.916 ( 0.224)   |    0.647 ( 0.260)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0004 b=0.99
 e2 dimension: a=-0.0053 b=1.12
 e3 dimension: a=-0.0034 b=1.08

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       104
Maximum peak integral for reflections I/sig<=    100 - raw:      8951 lp-corr:     10919
Maximum peak integral for reflections I/sig<=  10000 - raw:     38983 lp-corr:     38741
PROFFITPEAK - Finished at Mon Feb 19 09:40:31 2024
PROFFITMAIN - Started at Mon Feb 19 09:40:31 2024
OTKP changes: 1310 4 4 4 
OTKP changes: 1310 4 4 4 
   No constraint
   UB - matrix:
       0.058648    0.090072    0.108965   (  0.000006    0.000009    0.000007 )
      -0.051864   -0.117720    0.048207   (  0.000006    0.000009    0.000007 )
       0.109811   -0.103689    0.039980   (  0.000006    0.000008    0.000007 )
   M - matrix:
       0.018188    0.000002    0.008281   (  0.000002    0.000002    0.000001 )
       0.000002    0.032722   -0.000006   (  0.000002    0.000003    0.000002 )
       0.008281   -0.000006    0.015796   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058648    0.090072    0.108965   (  0.000006    0.000009    0.000007 )
      -0.051864   -0.117720    0.048207   (  0.000006    0.000009    0.000007 )
       0.109811   -0.103689    0.039980   (  0.000006    0.000008    0.000007 )
   M - matrix:
       0.018183    0.000000    0.008270   (  0.000001    0.000000    0.000001 )
       0.000000    0.032751    0.000000   (  0.000000    0.000002    0.000000 )
       0.008270    0.000000    0.015761   (  0.000001    0.000000    0.000001 )
UB fit with 1314 obs out of 1314 (total:1314,skipped:0) (100.00%)
    unit cell:
      13.0919(7)   8.5164(5) 14.0483(8)       
      89.981(5)  119.245(6)  90.013(4)  
      V = 1366.69(13) 
    unit cell:
      13.0900(7)   8.5104(3) 14.0602(10)       
      90.0       119.244(8)  90.0        
      V = 1366.69(13) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed

*** 3D integration started - run 4 (iprocessrunproffitmain) ***

Discarded reflections (start of 4, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
   UB - matrix:
       0.058628    0.089881    0.108867   (  0.000006    0.000028    0.000009 )
      -0.051904   -0.117491    0.048153   (  0.000009    0.000039    0.000013 )
       0.109818   -0.103827    0.039977   (  0.000008    0.000036    0.000012 )
   M - matrix:
       0.018191   -0.000034    0.008273   (  0.000002    0.000005    0.000002 )
      -0.000034    0.032663   -0.000023   (  0.000005    0.000013    0.000004 )
       0.008273   -0.000023    0.015769   (  0.000002    0.000004    0.000003 )
    unit cell:
      13.0903(19)   8.5242(12) 14.0598(18)       
      89.978(11)  119.241(14)  89.941(11)  
      V = 1368.9(3) 
OTKP changes: 270 1 1 1 
OTKP changes: 270 1 1 1 
OTKP changes: 270 1 1 1 
OTKP changes: 270 1 1 1 
   No constraint
   UB - matrix:
       0.058342    0.089881    0.108723   (  0.000004    0.000020    0.000007 )
      -0.051957   -0.117471    0.047918   (  0.000009    0.000039    0.000013 )
       0.109625   -0.103815    0.040117   (  0.000005    0.000022    0.000007 )
   M - matrix:
       0.018121   -0.000033    0.008251   (  0.000001    0.000004    0.000001 )
      -0.000033    0.032656   -0.000022   (  0.000004    0.000011    0.000003 )
       0.008251   -0.000022    0.015726   (  0.000001    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058342    0.089881    0.108723   (  0.000004    0.000020    0.000007 )
      -0.051957   -0.117471    0.047918   (  0.000009    0.000039    0.000013 )
       0.109625   -0.103815    0.040117   (  0.000005    0.000022    0.000007 )
   M - matrix:
       0.018124    0.000000    0.008253   (  0.000002    0.000000    0.000002 )
       0.000000    0.032688    0.000000   (  0.000000    0.000030    0.000000 )
       0.008253    0.000000    0.015721   (  0.000002    0.000000    0.000002 )
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
    unit cell:
      13.1182(15)   8.5251(10) 14.0815(16)       
      89.981(9)   119.261(12)  89.940(9)   
      V = 1373.9(3) 
    unit cell:
      13.1198(10)   8.522(4)  14.0866(16)       
      90.0        119.270(13) 90.0        
      V = 1373.9(7) 
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
HKL list info: 1079 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058342    0.089881    0.108723   (  0.000004    0.000020    0.000007 )
      -0.051957   -0.117471    0.047918   (  0.000009    0.000039    0.000013 )
       0.109625   -0.103815    0.040117   (  0.000005    0.000022    0.000007 )
   M - matrix:
       0.018121   -0.000033    0.008251   (  0.000001    0.000004    0.000001 )
      -0.000033    0.032656   -0.000022   (  0.000004    0.000011    0.000003 )
       0.008251   -0.000022    0.015726   (  0.000001    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058342    0.089881    0.108723   (  0.000004    0.000020    0.000007 )
      -0.051957   -0.117471    0.047918   (  0.000009    0.000039    0.000013 )
       0.109625   -0.103815    0.040117   (  0.000005    0.000022    0.000007 )
   M - matrix:
       0.018124    0.000000    0.008253   (  0.000002    0.000000    0.000002 )
       0.000000    0.032688    0.000000   (  0.000000    0.000030    0.000000 )
       0.008253    0.000000    0.015721   (  0.000002    0.000000    0.000002 )
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
    unit cell:
      13.1182(15)   8.5251(10) 14.0815(16)       
      89.981(9)   119.261(12)  89.940(9)   
      V = 1373.9(3) 
    unit cell:
      13.1198(10)   8.522(4)  14.0866(16)       
      90.0        119.270(13) 90.0        
      V = 1373.9(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 4) *******
   No constraint
   UB - matrix:
       0.058342    0.089881    0.108723   (  0.000004    0.000020    0.000007 )
      -0.051957   -0.117471    0.047918   (  0.000009    0.000039    0.000013 )
       0.109625   -0.103815    0.040117   (  0.000005    0.000022    0.000007 )
   M - matrix:
       0.018121   -0.000033    0.008251   (  0.000001    0.000004    0.000001 )
      -0.000033    0.032656   -0.000022   (  0.000004    0.000011    0.000003 )
       0.008251   -0.000022    0.015726   (  0.000001    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058342    0.089881    0.108723   (  0.000004    0.000020    0.000007 )
      -0.051957   -0.117471    0.047918   (  0.000009    0.000039    0.000013 )
       0.109625   -0.103815    0.040117   (  0.000005    0.000022    0.000007 )
   M - matrix:
       0.018124    0.000000    0.008253   (  0.000002    0.000000    0.000002 )
       0.000000    0.032688    0.000000   (  0.000000    0.000030    0.000000 )
       0.008253    0.000000    0.015721   (  0.000002    0.000000    0.000002 )
UB fit with 270 obs out of 270 (total:270,skipped:0) (100.00%)
    unit cell:
      13.1182(15)   8.5251(10) 14.0815(16)       
      89.981(9)   119.261(12)  89.940(9)   
      V = 1373.9(3) 
    unit cell:
      13.1198(10)   8.522(4)  14.0866(16)       
      90.0        119.270(13) 90.0        
      V = 1373.9(7) 
*** End best per run unit cell (run 4) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     74.68 ph=     11.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=105, end=154,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_105.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_4_105.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_4_105.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 4: 20 0
Discarded reflections (end of 4, iprocessrunproffitmain):
 20 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 4 ***


*** 3D integration started - run 5 (iprocessrunproffitmain) ***

Discarded reflections (start of 5, iprocessrunproffitmain):
 20 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.058519    0.089740    0.108763   (  0.000025    0.000038    0.000029 )
      -0.052183   -0.117470    0.047880   (  0.000020    0.000031    0.000023 )
       0.109711   -0.104008    0.039826   (  0.000024    0.000038    0.000029 )
   M - matrix:
       0.018184   -0.000029    0.008236   (  0.000006    0.000006    0.000005 )
      -0.000029    0.032670   -0.000006   (  0.000006    0.000013    0.000007 )
       0.008236   -0.000006    0.015708   (  0.000005    0.000007    0.000007 )
    unit cell:
      13.083(3)    8.5232(18) 14.076(3)        
      90.020(18) 119.16(2)    89.930(17) 
      V = 1370.6(5) 
OTKP changes: 136 1 1 1 
   No constraint
   UB - matrix:
       0.058109    0.089571    0.108576   (  0.000017    0.000026    0.000020 )
      -0.052213   -0.117658    0.047574   (  0.000012    0.000019    0.000015 )
       0.109700   -0.103698    0.040195   (  0.000014    0.000022    0.000017 )
   M - matrix:
       0.018137   -0.000027    0.008235   (  0.000004    0.000004    0.000003 )
      -0.000027    0.032620   -0.000040   (  0.000004    0.000008    0.000004 )
       0.008235   -0.000040    0.015668   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058109    0.089571    0.108576   (  0.000017    0.000026    0.000020 )
      -0.052213   -0.117658    0.047574   (  0.000012    0.000019    0.000015 )
       0.109700   -0.103698    0.040195   (  0.000014    0.000022    0.000017 )
   M - matrix:
       0.018130    0.000000    0.008233   (  0.000007    0.000000    0.000009 )
       0.000000    0.032628    0.000000   (  0.000000    0.000010    0.000000 )
       0.008233    0.000000    0.015678   (  0.000009    0.000000    0.000011 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
      13.1099(16)   8.5298(12) 14.105(2)        
      89.919(11)  119.242(14)  89.983(11) 
      V = 1376.3(3) 
    unit cell:
      13.113(5)   8.5297(13) 14.101(7)       
      90.0      119.23(6)    90.0      
      V = 1376.3(9) 
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
HKL list info: 669 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058109    0.089571    0.108576   (  0.000017    0.000026    0.000020 )
      -0.052213   -0.117658    0.047574   (  0.000012    0.000019    0.000015 )
       0.109700   -0.103698    0.040195   (  0.000014    0.000022    0.000017 )
   M - matrix:
       0.018137   -0.000027    0.008235   (  0.000004    0.000004    0.000003 )
      -0.000027    0.032620   -0.000040   (  0.000004    0.000008    0.000004 )
       0.008235   -0.000040    0.015668   (  0.000003    0.000004    0.000005 )
   Constraint
   UB - matrix:
       0.058109    0.089571    0.108576   (  0.000017    0.000026    0.000020 )
      -0.052213   -0.117658    0.047574   (  0.000012    0.000019    0.000015 )
       0.109700   -0.103698    0.040195   (  0.000014    0.000022    0.000017 )
   M - matrix:
       0.018130    0.000000    0.008233   (  0.000007    0.000000    0.000009 )
       0.000000    0.032628    0.000000   (  0.000000    0.000010    0.000000 )
       0.008233    0.000000    0.015678   (  0.000009    0.000000    0.000011 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
      13.1099(16)   8.5298(12) 14.105(2)        
      89.919(11)  119.242(14)  89.983(11) 
      V = 1376.3(3) 
    unit cell:
      13.113(5)   8.5297(13) 14.101(7)       
      90.0      119.23(6)    90.0      
      V = 1376.3(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 5) *******
   No constraint
   UB - matrix:
       0.134673   -0.000203    0.061143   (  0.000013    0.000020    0.000015 )
      -0.000003    0.180593   -0.000170   (  0.000015    0.000023    0.000017 )
       0.000004    0.000006    0.109220   (  0.000015    0.000023    0.000018 )
   M - matrix:
       0.018137   -0.000028    0.008235   (  0.000003    0.000004    0.000003 )
      -0.000028    0.032614   -0.000043   (  0.000004    0.000008    0.000004 )
       0.008235   -0.000043    0.015668   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.134673   -0.000203    0.061143   (  0.000013    0.000020    0.000015 )
      -0.000003    0.180593   -0.000170   (  0.000015    0.000023    0.000017 )
       0.000004    0.000006    0.109220   (  0.000015    0.000023    0.000018 )
   M - matrix:
       0.018130    0.000000    0.008234   (  0.000007    0.000000    0.000009 )
       0.000000    0.032628    0.000000   (  0.000000    0.000010    0.000000 )
       0.008234    0.000000    0.015679   (  0.000009    0.000000    0.000011 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
      13.1100(15)   8.5306(11) 14.105(2)        
      89.913(12)  119.242(15)  89.985(10) 
      V = 1376.4(3) 
    unit cell:
      13.113(5)   8.5301(13) 14.101(7)       
      90.0      119.23(6)    90.0      
      V = 1376.4(9) 
*** End best per run unit cell (run 5) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=    -60.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_5_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_5_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_5_31.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 5: 8 0
Discarded reflections (end of 5, iprocessrunproffitmain):
 28 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 5 ***


*** 3D integration started - run 6 (iprocessrunproffitmain) ***

Discarded reflections (start of 6, iprocessrunproffitmain):
 28 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
UB fit with 75 obs out of 75 (total:75,skipped:0) (100.00%)
   UB - matrix:
       0.058345    0.090039    0.108784   (  0.000033    0.000030    0.000030 )
      -0.052030   -0.117483    0.047717   (  0.000039    0.000036    0.000036 )
       0.109728   -0.104102    0.040040   (  0.000049    0.000045    0.000045 )
   M - matrix:
       0.018151   -0.000057    0.008258   (  0.000012    0.000009    0.000007 )
      -0.000057    0.032747    0.000021   (  0.000009    0.000014    0.000008 )
       0.008258    0.000021    0.015714   (  0.000007    0.000008    0.000008 )
    unit cell:
      13.109(5)   8.513(3) 14.088(4)       
      90.13(2)  119.27(3)  89.82(3)  
      V = 1371.5(7) 
OTKP changes: 75 1 1 1 
   No constraint
   UB - matrix:
       0.058260    0.089474    0.108847   (  0.000018    0.000017    0.000017 )
      -0.051805   -0.117656    0.047398   (  0.000032    0.000029    0.000029 )
       0.109675   -0.103128    0.039695   (  0.000025    0.000023    0.000023 )
   M - matrix:
       0.018107   -0.000003    0.008240   (  0.000007    0.000006    0.000004 )
      -0.000003    0.032484    0.000069   (  0.000006    0.000009    0.000005 )
       0.008240    0.000069    0.015670   (  0.000004    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058260    0.089474    0.108847   (  0.000018    0.000017    0.000017 )
      -0.051805   -0.117656    0.047398   (  0.000032    0.000029    0.000029 )
       0.109675   -0.103128    0.039695   (  0.000025    0.000023    0.000023 )
   M - matrix:
       0.018090    0.000000    0.008233   (  0.000020    0.000000    0.000010 )
       0.000000    0.032558    0.000000   (  0.000000    0.000006    0.000000 )
       0.008233    0.000000    0.015723   (  0.000010    0.000000    0.000006 )
UB fit with 75 obs out of 75 (total:75,skipped:0) (100.00%)
    unit cell:
      13.127(3)    8.5477(18) 14.110(3)        
      90.204(16) 119.29(2)    89.895(17) 
      V = 1380.8(5) 
    unit cell:
      13.137(10)   8.5466(8) 14.091(6)       
      90.0       119.22(8)   90.0      
      V = 1381(1) 
Run 6 Omega scan: (-51.000 - -25.500,51 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.688)
HKL list info: 534 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 6) *******
   No constraint
   UB - matrix:
       0.058260    0.089474    0.108847   (  0.000018    0.000017    0.000017 )
      -0.051805   -0.117656    0.047398   (  0.000032    0.000029    0.000029 )
       0.109675   -0.103128    0.039695   (  0.000025    0.000023    0.000023 )
   M - matrix:
       0.018107   -0.000003    0.008240   (  0.000007    0.000006    0.000004 )
      -0.000003    0.032484    0.000069   (  0.000006    0.000009    0.000005 )
       0.008240    0.000069    0.015670   (  0.000004    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058260    0.089474    0.108847   (  0.000018    0.000017    0.000017 )
      -0.051805   -0.117656    0.047398   (  0.000032    0.000029    0.000029 )
       0.109675   -0.103128    0.039695   (  0.000025    0.000023    0.000023 )
   M - matrix:
       0.018090    0.000000    0.008233   (  0.000020    0.000000    0.000010 )
       0.000000    0.032558    0.000000   (  0.000000    0.000006    0.000000 )
       0.008233    0.000000    0.015723   (  0.000010    0.000000    0.000006 )
UB fit with 75 obs out of 75 (total:75,skipped:0) (100.00%)
    unit cell:
      13.127(3)    8.5477(18) 14.110(3)        
      90.204(16) 119.29(2)    89.895(17) 
      V = 1380.8(5) 
    unit cell:
      13.137(10)   8.5466(8) 14.091(6)       
      90.0       119.22(8)   90.0      
      V = 1381(1) 
*** End best per run unit cell (run 6) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=   -150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=2, end=51,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_2.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_2.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_2.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 6: 3 0
Discarded reflections (end of 6, iprocessrunproffitmain):
 31 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 6 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058399    0.089865    0.108854   (  0.000009    0.000013    0.000011 )
      -0.051886   -0.117855    0.047946   (  0.000007    0.000010    0.000008 )
       0.109699   -0.103829    0.040038   (  0.000008    0.000012    0.000010 )
   M - matrix:
       0.018137   -0.000027    0.008261   (  0.000002    0.000002    0.000002 )
      -0.000027    0.032746   -0.000026   (  0.000002    0.000004    0.000002 )
       0.008261   -0.000026    0.015751   (  0.000002    0.000002    0.000003 )
   Constraint
   UB - matrix:
       0.058399    0.089865    0.108854   (  0.000009    0.000013    0.000011 )
      -0.051886   -0.117855    0.047946   (  0.000007    0.000010    0.000008 )
       0.109699   -0.103829    0.040038   (  0.000008    0.000012    0.000010 )
   M - matrix:
       0.018138    0.000000    0.008247   (  0.000002    0.000000    0.000002 )
       0.000000    0.032810    0.000000   (  0.000000    0.000004    0.000000 )
       0.008247    0.000000    0.015704   (  0.000002    0.000000    0.000002 )
UB fit with 1314 obs out of 1314 (total:1314,skipped:0) (100.00%)
    unit cell:
      13.1125(9)   8.5134(6) 14.0704(11)       
      89.961(6)  119.261(8)  89.964(6)   
      V = 1370.28(18) 
    unit cell:
      13.1090(12)   8.5039(5) 14.0885(16)       
      90.0        119.252(13) 90.0        
      V = 1370.3(2) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 31 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 66 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
3862 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:40:33 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -25.500,51 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.688)
21 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-14.0000 max=112781.0000
PROFFIT INFO: signal sum lp corr: min=-19.3298 max=48000.3969
PROFFIT INFO: background sum: min=4.0000 max=73.0000
PROFFIT INFO: background sum sig2: min=89.0000 max=443.0000
PROFFIT INFO: num of signal pixels: min=89 max=571
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=30.1309 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=338.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1135    1978    2084    2127    2180    2385    2717    3196    3666    3816    3841
Percent     29.5    51.5    54.3    55.4    56.8    62.1    70.7    83.2    95.4    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3862    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3862    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    113704           384        259500.16          72.47     100.00
    113680-     41246           384         72321.90          35.88     100.00
     41146-     13553           384         25925.00          21.17     100.00
     13549-      2990           384          7249.10          10.68     100.00
      2981-       143           384           987.21           3.03      46.35
       143-        66           384            87.71           0.52       0.00
        66-        23           384            51.25           0.38       0.00
        22-       -61           384           -44.40          -0.40       0.00
       -61-       -76           384           -68.62          -0.50       0.00
       -76-      -338           385          -123.44          -1.02       0.00
------------------------------------------------------------------------------------
   1920016-      -338          3841         36579.03          14.22      44.62
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.67           384         98261.92          36.01       46.35
      1.67-      1.44           384         48989.26          16.74       41.41
      1.44-      1.31           384         57492.90          16.60       42.97
      1.31-      1.21           384         41061.55          14.22       49.22
      1.21-      1.14           384         31089.08          11.13       43.49
      1.14-      1.05           384         24324.83           9.91       47.66
      1.05-      0.97           384         19767.44           8.59       38.54
      0.97-      0.91           384         20694.35          10.39       48.44
      0.91-      0.87           384         11314.61           7.96       41.41
      0.87-      0.79           385         12856.12          10.63       46.75
------------------------------------------------------------------------------------
     11.43-      0.79          3841         36579.03          14.22       44.62
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:40:33 2024
Sorting 3841 observations
503 unique observations with >     7.00 F2/sig(F2)
3841 observations in 6 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      49     800
Total number of frames 800
Maximum number of 503 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
3841 observations in 6 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      24     404
Total number of frames 404
Frame #187 of 404 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
1512 observations >     7.00 F2/sig(F2)
1512 observations in 6 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      24     404
Total number of frames 404
Frame #16 of 404 skipped from refinement
Frame #77 of 404 skipped from refinement
Frame #85 of 404 skipped from refinement
Frame #171 of 404 skipped from refinement
Frame #179 of 404 skipped from refinement
Frame #187 of 404 skipped from refinement
Frame #200 of 404 skipped from refinement
Frame #210 of 404 skipped from refinement
Frame #214 of 404 skipped from refinement
Frame #218 of 404 skipped from refinement
Frame #220 of 404 skipped from refinement
Frame #230 of 404 skipped from refinement
Frame #251 of 404 skipped from refinement
Frame #276 of 404 skipped from refinement
Frame #290 of 404 skipped from refinement
Frame #296 of 404 skipped from refinement
16 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.4 (Out of 1512 removed 281 = 1231, unique = 503)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
1231 observations in 6 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      24     404
Total number of frames 404
Frame #9 of 404 skipped from refinement
Frame #16 of 404 skipped from refinement
Frame #33 of 404 skipped from refinement
Frame #37 of 404 skipped from refinement
Frame #46 of 404 skipped from refinement
Frame #73 of 404 skipped from refinement
Frame #77 of 404 skipped from refinement
Frame #85 of 404 skipped from refinement
Frame #171 of 404 skipped from refinement
Frame #179 of 404 skipped from refinement
Frame #187 of 404 skipped from refinement
Frame #200 of 404 skipped from refinement
Frame #210 of 404 skipped from refinement
Frame #214 of 404 skipped from refinement
Frame #218 of 404 skipped from refinement
Frame #220 of 404 skipped from refinement
Frame #230 of 404 skipped from refinement
Frame #251 of 404 skipped from refinement
Frame #276 of 404 skipped from refinement
Frame #290 of 404 skipped from refinement
Frame #296 of 404 skipped from refinement
Frame #345 of 404 skipped from refinement
Frame #348 of 404 skipped from refinement
Frame #350 of 404 skipped from refinement
Frame #353 of 404 skipped from refinement
Frame #357 of 404 skipped from refinement
Frame #363 of 404 skipped from refinement
27 frames need to be skipped from refinement, because of missing redundant and/or observable data
503 unique data precomputed (should be 503)
503 unique data with 1231 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.4 (Out of 1231 removed 0 = 1231, unique = 503)
503 unique data precomputed (should be 503)
503 unique data with 1231 observations
RMS deviation of equivalent data = 0.03516
Rint = 0.03022
0 observations identified as outliers and rejected
984 observations used for refinement and 247 observations used for validation
 Test data:	Rint=   0.03028,  wR=   0.03669
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02474,  wR=   0.02924,  Acormin=0.959,  Acormax=1.048, Acor_av=1.000
 Test data:	Rint=   0.02399,  wR=   0.03001
 F test:    Probability=0.995, F=     1.540
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02448,  wR=   0.02902,  Acormin=0.957,  Acormax=1.042, Acor_av=0.995
 Test data:	Rint=   0.02423,  wR=   0.03022
 F test:    Probability=0.000, F=     0.960
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02351,  wR=   0.02808,  Acormin=0.955,  Acormax=1.043, Acor_av=1.000
 Test data:	Rint=   0.02329,  wR=   0.02905
 F test:    Probability=0.000, F=     0.993
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02344,  wR=   0.02798,  Acormin=0.952,  Acormax=1.038, Acor_av=0.996
 Test data:	Rint=   0.02318,  wR=   0.02897
 F test:    Probability=0.000, F=     0.981
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02199,  wR=   0.02668,  Acormin=0.942,  Acormax=1.088, Acor_av=0.998
 Test data:	Rint=   0.02147,  wR=   0.02735
 F test:    Probability=0.670, F=     1.081
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02258,  wR=   0.02704,  Acormin=0.950,  Acormax=1.050, Acor_av=0.999
 Test data:	Rint=   0.02229,  wR=   0.02794
 F test:    Probability=0.000, F=     0.979
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02236,  wR=   0.02681,  Acormin=0.937,  Acormax=1.054, Acor_av=0.997
 Test data:	Rint=   0.02200,  wR=   0.02779
 F test:    Probability=0.000, F=     0.980
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02162,  wR=   0.02618,  Acormin=0.942,  Acormax=1.071, Acor_av=0.998
 Test data:	Rint=   0.02113,  wR=   0.02683
 F test:    Probability=0.000, F=     0.998
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02125,  wR=   0.02577,  Acormin=0.928,  Acormax=1.080, Acor_av=0.998
 Test data:	Rint=   0.02097,  wR=   0.02672
 F test:    Probability=0.000, F=     0.913
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02183,  wR=   0.02631,  Acormin=0.946,  Acormax=1.049, Acor_av=0.998
 Test data:	Rint=   0.02144,  wR=   0.02744
 F test:    Probability=0.000, F=     0.908
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02171,  wR=   0.02620,  Acormin=0.939,  Acormax=1.058, Acor_av=0.997
 Test data:	Rint=   0.02141,  wR=   0.02756
 F test:    Probability=0.000, F=     0.884
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02123,  wR=   0.02574,  Acormin=0.927,  Acormax=1.070, Acor_av=0.998
 Test data:	Rint=   0.02065,  wR=   0.02688
 F test:    Probability=0.000, F=     0.883
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02087,  wR=   0.02525,  Acormin=0.916,  Acormax=1.075, Acor_av=0.998
 Test data:	Rint=   0.02177,  wR=   0.02768
 F test:    Probability=0.000, F=     0.701
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02047,  wR=   0.02476,  Acormin=0.917,  Acormax=1.081, Acor_av=0.998
 Test data:	Rint=   0.02238,  wR=   0.02770
 F test:    Probability=0.000, F=     0.542

Final absorption model (ne=2, no=0):
   Rint=   0.02399, Acormin=0.959, Acormax=1.048, Acor_av=1.000

Combined refinement in use
Rint:    0.03123
There are 377 active scales (one needs to be fixed)
Refinement control: frame scale #339 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 381 pars with 72771 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03516
Using Levenberg-Marquardt:    0.00010
New wR=   0.02088
There are 27 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03022 with corrections    0.01685
Rint for all data:        0.03123 with corrections    0.01789
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02088
Using Levenberg-Marquardt:    0.00001
New wR=   0.02080
There are 27 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03022 with corrections    0.01677
Rint for all data:        0.03123 with corrections    0.01781
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02080
Using Levenberg-Marquardt:    0.00000
New wR=   0.02080
There are 27 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03022 with corrections    0.01675
Rint for all data:        0.03123 with corrections    0.01779
Final wR=   0.02080
Final frame scales: Min=  0.9093 Max=  1.0735
Final absorption correction factors: Amin=  0.9701 Amax=  1.0310
PROFFIT INFO: Inet (after scale3 abspack): min=-338.1492 max=1877080.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=30.5490 max=7183.8364

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/6 frame:1/202
3841 reflections read from tmp file
779 reflections are rejected (5 as outliers, 774 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0    953    152     81     62     11

Initial Chi^2=   0.30104
Cycle 1, Chi^2=   0.95088
Current error model SIG(F2)^2 =   0.36*(I_RAW + I_BACK)+(0.04198*<F2>)^2
Cycle 2, Chi^2=   0.99707
Current error model SIG(F2)^2 =   0.38*(I_RAW + I_BACK)+(0.03613*<F2>)^2
Cycle 3, Chi^2=   0.99930
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.03363*<F2>)^2
Cycle 4, Chi^2=   0.99988
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.03229*<F2>)^2
Cycle 5, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03156*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03115*<F2>)^2
Cycle 7, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03092*<F2>)^2
Cycle 8, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03079*<F2>)^2
Cycle 9, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03072*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03072*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1877081-    114664           384        256803.73          30.72     100.00
    114444-     41441           384         72331.86          27.56     100.00
     41184-     13730           384         25909.12          22.46     100.00
     13678-      3045           384          7264.54          14.30     100.00
      3043-       144           384           991.14           4.50      58.07
       143-        66           384            87.97           0.76       0.00
        66-        24           384            50.94           0.54       0.00
        22-       -61           384           -44.14          -0.46       0.00
       -61-       -76           384           -68.44          -0.56       0.00
       -76-      -338           385          -123.04          -0.96       0.00
------------------------------------------------------------------------------------
   1877081-      -338          3841         36310.88           9.88      45.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.67           384         96389.90          13.46       46.61
      1.67-      1.44           384         48265.17          10.29       41.67
      1.44-      1.31           384         57404.94          10.36       43.49
      1.31-      1.21           384         40876.23          10.96       50.26
      1.21-      1.14           384         30960.72           9.22       46.09
      1.14-      1.05           384         24510.74           9.27       49.48
      1.05-      0.97           384         19657.28           7.94       40.10
      0.97-      0.91           384         20694.34           9.60       50.26
      0.91-      0.87           384         11477.75           7.94       42.19
      0.87-      0.79           385         12932.63           9.78       47.79
------------------------------------------------------------------------------------
     11.43-      0.79          3841         36310.88           9.88       45.80
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.67           384         96389.90          13.46       46.61
     11.43-      1.44           768         72327.53          11.87       44.14
     11.43-      1.31          1152         67353.34          11.37       43.92
     11.43-      1.21          1536         60734.06          11.27       45.51
     11.43-      1.14          1920         54779.39          10.86       45.63
     11.43-      1.05          2304         49734.62          10.59       46.27
     11.43-      0.97          2688         45437.85          10.21       45.39
     11.43-      0.91          3072         42344.91          10.14       46.00
     11.43-      0.87          3456         38915.23           9.89       45.57
     11.43-      0.79          3841         36310.88           9.88       45.80
------------------------------------------------------------------------------------
     11.43-      0.79          3841         36310.88           9.88       45.80
 
Scale applied to data: s=0.532742 (maximum obs:1877080.750,used system gain:1.0)!

Without outlier rejection...
Rint      0.018; Rsigma      0.036:  data 3841  -> merged 2034
With outlier rejection (X-ray)...
Rint      0.018; Rsigma      0.036:  data 3828  -> merged 2034
Rejected total: 13, method kkm 13, method Blessing 0

Completeness
direct cell (a, b, c) = (13.109, 8.504, 14.089), (alpha, beta, gamma) = (90.000, 119.252, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791827, 11.437340


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.11 -    1.87      136      263     1.68    51.71      228
   1.86 -    1.45      223      263     2.25    84.79      502
   1.45 -    1.27      238      263     2.53    90.49      603
   1.26 -    1.15      231      263     2.28    87.83      526
   1.15 -    1.06      202      263     1.97    76.81      397
   1.06 -    1.00      191      263     1.55    72.62      296
   1.00 -    0.95      184      263     1.59    69.96      293
   0.95 -    0.90      181      263     1.72    68.82      312
   0.90 -    0.87      168      263     1.69    63.88      284
   0.87 -    0.84      170      269     1.49    63.20      254
 ---------------------------------------------------------------
  14.11 -    0.84     1924     2636     1.92    72.99     3695
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:40:33 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.112450   8.513358  14.070440  89.9610 119.2607  89.9640 

    3828 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.87



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1918   1912   1900   1905   2865   2547   2551   3828


N (int>3sigma) =      0    852    852      0    822    852   1147   1169   1748


Mean intensity =    0.0   21.5   21.6   -0.0   16.5   14.4   18.8   19.2   19.4


Mean int/sigma =    0.0    9.9   10.0   -0.1    9.0    6.6    9.7    9.9    9.9

Lattice type: C chosen          Volume:      1370.28

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.815    7.819   12.992  101.46   99.03  114.01 

Niggli form:     a.a =    61.068      b.b =    61.138      c.c =   168.784
                 b.c =   -20.184      a.c =   -15.938      a.b =   -24.865 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.117    MONOCLINIC C-lattice R(int) = 0.017 [   907] Vol =   1370.3
Cell:   13.112   8.513  14.070   89.96  119.26   89.96    Volume:      1370.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.016 [   501] Vol =    685.1
Cell:    7.815   7.819  12.992  101.46   99.03  114.01    Volume:       685.14
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1918   1912   1900   1905   2865   2547   2551   3828


N (int>3sigma) =      0    852    852      0    822    852   1147   1169   1748


Mean intensity =    0.0   21.5   21.6   -0.0   16.5   14.4   18.8   19.2   19.4


Mean int/sigma =    0.0    9.9   10.0   -0.1    9.0    6.6    9.7    9.9    9.9


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.982 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        39    69
 N I>3s   34     1
 <I>    33.4   0.0
 <I/s>  19.6   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.017      821        13.112 8.513 14.070  89.96 119.26 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.017      821        23.458 8.513 13.112  89.96 148.45 90.00
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.017      834        14.070 8.513 23.458  90.00 150.81 90.04
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.017      894        13.112 8.513 14.070  89.96 119.26 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      894        23.458 8.513 13.112  89.96 148.45 90.00
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.017      907        14.070 8.513 23.458  90.00 150.81 90.04

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.112450   8.513358  14.070440  89.9610 119.2607  89.9640
ZERR    4.00   0.000921   0.000633   0.001122   0.0062   0.0077   0.0059
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1862361-   101042      437      437      203    2.2    238542.33    30.52    0.013    0.014
    100591-    34056      402      400      203    2.0     61729.45    26.84    0.021    0.022
     34050-    11693      371      369      203    1.8     21651.11    21.29    0.036    0.036
     11641-     2279      374      367      203    1.8      5883.02    13.05    0.055    0.055
      2262-       99      371      370      203    1.8       679.84     3.52    0.170    0.178
        97-       49      329      328      203    1.6        69.79     0.61    0.512    0.639
        49-        0      426      426      203    2.1        24.13     0.23    0.927    3.159
         0-      -43      460      460      203    2.3       -17.52    -0.17    0.915    4.153
       -44-      -75      337      337      203    1.7       -61.29    -0.55    0.308    0.330
       -75-     -338      334      334      207    1.6      -114.29    -0.86    0.339    0.338
-------------------------------------------------------------------------------------------
   1862361-     -338     3841     3828     2034    1.9     36390.00     9.87    0.018    0.018
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.68      375      375      203             1.8     98211.50    13.56    0.013    0.013     0.032
1.68-1.41      484      480      203             2.4     56936.23    11.19    0.017    0.018     0.034
1.41-1.26      505      504      203             2.5     46471.67     9.86    0.015    0.016     0.036
1.26-1.15      463      459      203             2.3     30558.78     9.78    0.021    0.023     0.039
1.15-1.07      416      415      203             2.0     28881.30     9.31    0.020    0.020     0.040
1.07-1.00      313      313      203             1.5     17086.64     7.79    0.028    0.029     0.044
1.00-0.94      325      325      203             1.6     22409.86     9.54    0.021    0.021     0.041
0.94-0.90      352      351      203             1.7     15457.74     8.36    0.024    0.025     0.043
0.90-0.85      330      330      203             1.6     13664.23     8.43    0.030    0.030     0.043
0.85-0.79      278      276      207             1.3     11384.44     9.90    0.026    0.026     0.044
------------------------------------------------------------------------------------------------------
 inf-0.79     3841     3828     2034             1.9     36390.00     9.87    0.018    0.018     0.036
 inf-0.84     3707     3695     1924             1.9     37294.54     9.88    0.018    0.018     0.036
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.68      375      349      203   58.2      1.8     98211.50    20.22    0.013    0.022
1.68-1.41      480      227      203   89.4      2.4     56936.23    19.73    0.017    0.021
1.41-1.26      504      229      203   88.6      2.5     46471.67    16.73    0.015    0.022
1.26-1.15      459      227      203   89.4      2.3     30558.78    16.94    0.021    0.024
1.15-1.07      415      255      203   79.6      2.0     28881.30    14.57    0.020    0.026
1.07-1.00      313      283      203   71.7      1.5     17086.64    10.37    0.028    0.033
1.00-0.94      325      291      203   69.8      1.6     22409.86    12.68    0.021    0.029
0.94-0.90      351      290      203   70.0      1.7     15457.74    11.55    0.024    0.030
0.90-0.85      330      326      203   62.3      1.6     13664.23    11.36    0.030    0.030
0.85-0.79      276      616      207   33.6      1.3     11384.44    12.25    0.026    0.029
--------------------------------------------------------------------------------------------
 inf-0.79     3828     3099     2034   65.6      1.9     36390.00    15.11    0.018    0.024
 inf-0.84     3695     2636     1924   73.0      1.9     37294.54    15.26    0.018    0.024
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.058399    0.089865    0.108854   (  0.000009    0.000013    0.000011 )
      -0.051886   -0.117855    0.047946   (  0.000007    0.000010    0.000008 )
       0.109699   -0.103829    0.040038   (  0.000008    0.000012    0.000010 )
   M - matrix:
       0.018137   -0.000027    0.008261   (  0.000002    0.000002    0.000002 )
      -0.000027    0.032746   -0.000026   (  0.000002    0.000004    0.000002 )
       0.008261   -0.000026    0.015751   (  0.000002    0.000002    0.000003 )
   Constraint
   UB - matrix:
       0.058399    0.089865    0.108854   (  0.000009    0.000013    0.000011 )
      -0.051886   -0.117855    0.047946   (  0.000007    0.000010    0.000008 )
       0.109699   -0.103829    0.040038   (  0.000008    0.000012    0.000010 )
   M - matrix:
       0.018138    0.000000    0.008247   (  0.000002    0.000000    0.000002 )
       0.000000    0.032810    0.000000   (  0.000000    0.000004    0.000000 )
       0.008247    0.000000    0.015704   (  0.000002    0.000000    0.000002 )
    unit cell:
      13.1125(9)   8.5134(6) 14.0704(11)       
      89.961(6)  119.261(8)  89.964(6)   
      V = 1370.28(18) 
    unit cell:
      13.1090(12)   8.5039(5) 14.0885(16)       
      90.0        119.252(13) 90.0        
      V = 1370.3(2) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -25.500,51 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.688)
PROFFIT INFO: signal sum: min=-14.0000 max=112781.0000
PROFFIT INFO: signal sum lp corr: min=-19.3298 max=48000.3969
PROFFIT INFO: background sum: min=4.0000 max=73.0000
PROFFIT INFO: background sum sig2: min=89.0000 max=443.0000
PROFFIT INFO: num of signal pixels: min=89 max=571
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=51.0083 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=338.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1182    2103    2267    2353    2459    2869    3533    4491    5431    5731    5781
Percent     20.4    36.4    39.2    40.7    42.5    49.6    61.1    77.7    93.9    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3862    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3862    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    207024           194        361964.35          91.17     100.00
    206839-    112231           194        154017.57          53.18     100.00
    111993-     68277           194         88596.97          39.30     100.00
     68132-     40552           194         53908.35          31.85     100.00
     40542-     24558           194         31824.79          23.33     100.00
     24536-     13077           194         18631.21          18.44     100.00
     13008-      6321           194          9432.37          12.51     100.00
      6306-      2793           194          4329.54           8.26     100.00
      2781-       556           194          1489.47           4.33      82.99
       550-      -338           194           132.56           0.64       0.52
------------------------------------------------------------------------------------
   1920016-      -338          1940         72432.72          28.30      88.35
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.68           194        194470.96          71.24       90.21
      1.67-      1.44           194         97334.73          33.64       85.05
      1.44-      1.30           194        120691.90          35.17       91.75
      1.30-      1.21           194         74418.56          26.04       89.69
      1.21-      1.14           194         61362.55          22.24       87.63
      1.14-      1.06           194         47126.34          19.34       91.24
      1.06-      0.97           194         42750.05          18.79       83.51
      0.97-      0.92           194         37539.97          19.05       88.66
      0.91-      0.86           194         25198.03          17.64       88.14
      0.86-      0.79           194         23434.08          19.87       87.63
------------------------------------------------------------------------------------
      6.82-      0.79          1940         72432.72          28.30       88.35
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:40:34 2024
Sorting 1940 observations
506 unique observations with >     7.00 F2/sig(F2)
1940 observations in 6 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      49     799
Total number of frames 799
Maximum number of 506 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1940 observations in 6 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      24     404
Total number of frames 404
Frame #77 of 404 skipped from refinement
Frame #187 of 404 skipped from refinement
Frame #210 of 404 skipped from refinement
Frame #220 of 404 skipped from refinement
Frame #230 of 404 skipped from refinement
Frame #276 of 404 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
1512 observations >     7.00 F2/sig(F2)
1512 observations in 6 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      24     404
Total number of frames 404
Frame #16 of 404 skipped from refinement
Frame #77 of 404 skipped from refinement
Frame #85 of 404 skipped from refinement
Frame #171 of 404 skipped from refinement
Frame #179 of 404 skipped from refinement
Frame #187 of 404 skipped from refinement
Frame #200 of 404 skipped from refinement
Frame #210 of 404 skipped from refinement
Frame #214 of 404 skipped from refinement
Frame #218 of 404 skipped from refinement
Frame #220 of 404 skipped from refinement
Frame #230 of 404 skipped from refinement
Frame #251 of 404 skipped from refinement
Frame #276 of 404 skipped from refinement
Frame #290 of 404 skipped from refinement
Frame #296 of 404 skipped from refinement
16 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.4 (Out of 1512 removed 281 = 1231, unique = 503)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
1231 observations in 6 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      24     404
Total number of frames 404
Frame #9 of 404 skipped from refinement
Frame #16 of 404 skipped from refinement
Frame #33 of 404 skipped from refinement
Frame #37 of 404 skipped from refinement
Frame #46 of 404 skipped from refinement
Frame #73 of 404 skipped from refinement
Frame #77 of 404 skipped from refinement
Frame #85 of 404 skipped from refinement
Frame #171 of 404 skipped from refinement
Frame #179 of 404 skipped from refinement
Frame #187 of 404 skipped from refinement
Frame #200 of 404 skipped from refinement
Frame #210 of 404 skipped from refinement
Frame #214 of 404 skipped from refinement
Frame #218 of 404 skipped from refinement
Frame #220 of 404 skipped from refinement
Frame #230 of 404 skipped from refinement
Frame #251 of 404 skipped from refinement
Frame #276 of 404 skipped from refinement
Frame #290 of 404 skipped from refinement
Frame #296 of 404 skipped from refinement
Frame #345 of 404 skipped from refinement
Frame #348 of 404 skipped from refinement
Frame #350 of 404 skipped from refinement
Frame #353 of 404 skipped from refinement
Frame #357 of 404 skipped from refinement
Frame #363 of 404 skipped from refinement
27 frames need to be skipped from refinement, because of missing redundant and/or observable data
503 unique data precomputed (should be 503)
503 unique data with 1231 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.4 (Out of 1231 removed 0 = 1231, unique = 503)
503 unique data precomputed (should be 503)
503 unique data with 1231 observations
RMS deviation of equivalent data = 0.03516
Rint = 0.03022
0 observations identified as outliers and rejected
981 observations used for refinement and 250 observations used for validation
 Test data:	Rint=   0.02909,  wR=   0.03686
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02465,  wR=   0.02923,  Acormin=0.955,  Acormax=1.050, Acor_av=1.000
 Test data:	Rint=   0.02333,  wR=   0.02936
 F test:    Probability=0.993, F=     1.502
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02447,  wR=   0.02909,  Acormin=0.954,  Acormax=1.043, Acor_av=0.995
 Test data:	Rint=   0.02324,  wR=   0.02923
 F test:    Probability=0.000, F=     0.987
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02347,  wR=   0.02802,  Acormin=0.950,  Acormax=1.044, Acor_av=1.000
 Test data:	Rint=   0.02224,  wR=   0.02824
 F test:    Probability=0.574, F=     1.033
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02337,  wR=   0.02788,  Acormin=0.948,  Acormax=1.037, Acor_av=0.997
 Test data:	Rint=   0.02219,  wR=   0.02812
 F test:    Probability=0.531, F=     1.014
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02154,  wR=   0.02632,  Acormin=0.935,  Acormax=1.098, Acor_av=0.998
 Test data:	Rint=   0.02163,  wR=   0.02778
 F test:    Probability=0.524, F=     1.011
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02205,  wR=   0.02655,  Acormin=0.947,  Acormax=1.052, Acor_av=1.000
 Test data:	Rint=   0.02318,  wR=   0.02891
 F test:    Probability=0.000, F=     0.860
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02176,  wR=   0.02628,  Acormin=0.935,  Acormax=1.058, Acor_av=0.997
 Test data:	Rint=   0.02310,  wR=   0.02903
 F test:    Probability=0.000, F=     0.844
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02093,  wR=   0.02559,  Acormin=0.937,  Acormax=1.077, Acor_av=0.998
 Test data:	Rint=   0.02252,  wR=   0.02842
 F test:    Probability=0.000, F=     0.836
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02050,  wR=   0.02496,  Acormin=0.917,  Acormax=1.093, Acor_av=0.998
 Test data:	Rint=   0.02317,  wR=   0.02961
 F test:    Probability=0.000, F=     0.714
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02125,  wR=   0.02572,  Acormin=0.939,  Acormax=1.058, Acor_av=0.998
 Test data:	Rint=   0.02280,  wR=   0.02883
 F test:    Probability=0.000, F=     0.765
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02104,  wR=   0.02558,  Acormin=0.941,  Acormax=1.068, Acor_av=0.997
 Test data:	Rint=   0.02330,  wR=   0.02942
 F test:    Probability=0.000, F=     0.712
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02044,  wR=   0.02506,  Acormin=0.930,  Acormax=1.081, Acor_av=0.998
 Test data:	Rint=   0.02307,  wR=   0.02909
 F test:    Probability=0.000, F=     0.677
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02025,  wR=   0.02458,  Acormin=0.920,  Acormax=1.086, Acor_av=0.998
 Test data:	Rint=   0.02350,  wR=   0.03082
 F test:    Probability=0.000, F=     0.578
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.01984,  wR=   0.02400,  Acormin=0.908,  Acormax=1.101, Acor_av=0.998
 Test data:	Rint=   0.02474,  wR=   0.03559
 F test:    Probability=0.000, F=     0.430

Final absorption model (ne=2, no=0):
   Rint=   0.02333, Acormin=0.955, Acormax=1.050, Acor_av=1.000

Combined refinement in use
Rint:    0.03061
There are 377 active scales (one needs to be fixed)
Refinement control: frame scale #339 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 381 pars with 72771 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03516
Using Levenberg-Marquardt:    0.00010
New wR=   0.02124
There are 27 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03022 with corrections    0.01716
Rint for all data:        0.03061 with corrections    0.01756
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02124
Using Levenberg-Marquardt:    0.00001
New wR=   0.02119
There are 27 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03022 with corrections    0.01714
Rint for all data:        0.03061 with corrections    0.01754
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02119
Using Levenberg-Marquardt:    0.00000
New wR=   0.02122
Using Levenberg-Marquardt:    0.00001
New wR=   0.02122
Using Levenberg-Marquardt:    0.00010
New wR=   0.02122
Using Levenberg-Marquardt:    0.00100
New wR=   0.02122
Using Levenberg-Marquardt:    0.01000
New wR=   0.02120
There are 27 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03022 with corrections    0.01716
Rint for all data:        0.03061 with corrections    0.01756
Final wR=   0.02120
Final frame scales: Min=  0.9080 Max=  1.0853
Final absorption correction factors: Amin=  0.9743 Amax=  1.0279
PROFFIT INFO: Inet (after scale3 abspack): min=-335.1866 max=1918183.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=48.5203 max=7169.9141

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/6 frame:1/201
1940 reflections read from tmp file
388 reflections are rejected (5 as outliers, 383 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0    478     81     41     33      4

Initial Chi^2=   0.33671
Cycle 1, Chi^2=   0.91693
Current error model SIG(F2)^2 =   0.84*(I_RAW + I_BACK)+(0.02737*<F2>)^2
Cycle 2, Chi^2=   0.99685
Current error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.01851*<F2>)^2
Cycle 3, Chi^2=   1.00020
Current error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.01736*<F2>)^2
Cycle 4, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.01734*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.01734*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1918183-    204768           194        359120.27          46.44     100.00
    204746-    112595           194        153530.40          38.41     100.00
    112307-     68040           194         88565.96          31.75     100.00
     67785-     39845           194         54047.13          26.98     100.00
     39725-     24990           194         31607.91          21.25     100.00
     24989-     13007           194         18737.11          17.21     100.00
     12992-      6305           194          9462.72          12.13     100.00
      6268-      2800           194          4334.00           8.04     100.00
      2754-       565           194          1491.97           4.26      81.96
       542-      -335           194           132.65           0.69       0.52
------------------------------------------------------------------------------------
   1918183-      -335          1940         72103.01          20.72      88.25
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.68           194        192268.66          36.27       90.21
      1.67-      1.44           194         95844.92          24.26       84.54
      1.44-      1.30           194        120508.15          25.14       91.75
      1.30-      1.21           194         74326.61          20.85       89.18
      1.21-      1.14           194         61327.53          18.30       87.63
      1.14-      1.06           194         47692.72          16.67       91.24
      1.06-      0.97           194         42406.14          16.31       83.51
      0.97-      0.92           194         37534.33          16.47       88.66
      0.91-      0.86           194         25475.01          15.67       88.14
      0.86-      0.79           194         23646.06          17.22       87.63
------------------------------------------------------------------------------------
      6.82-      0.79          1940         72103.01          20.72       88.25
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.68           194        192268.66          36.27       90.21
      6.82-      1.44           388        144056.79          30.26       87.37
      6.82-      1.30           582        136207.24          28.56       88.83
      6.82-      1.21           776        120737.08          26.63       88.92
      6.82-      1.14           970        108855.17          24.96       88.66
      6.82-      1.06          1164         98661.43          23.58       89.09
      6.82-      0.97          1358         90624.96          22.54       88.29
      6.82-      0.92          1552         83988.63          21.78       88.34
      6.82-      0.86          1746         77487.12          21.10       88.32
      6.82-      0.79          1940         72103.01          20.72       88.25
------------------------------------------------------------------------------------
      6.82-      0.79          1940         72103.01          20.72       88.25
 
Scale applied to data: s=0.521326 (maximum obs:1918183.000,used system gain:1.0)!

Without outlier rejection...
Rint      0.018; Rsigma      0.029:  data 1940  -> merged 1021
With outlier rejection (X-ray)...
Rint      0.017; Rsigma      0.029:  data 1934  -> merged 1021
Rejected total: 6, method kkm 6, method Blessing 0

Completeness
direct cell (a, b, c) = (13.109, 8.504, 14.089), (alpha, beta, gamma) = (90.000, 119.252, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791827, 6.824296


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.11 -    1.87       72      132     1.69    54.55      122
   1.85 -    1.45      108      132     2.28    81.82      246
   1.45 -    1.27      119      132     2.53    90.15      301
   1.26 -    1.14      115      132     2.37    87.12      273
   1.14 -    1.06      100      132     2.02    75.76      202
   1.06 -    1.00       95      132     1.56    71.97      148
   1.00 -    0.95       95      132     1.57    71.97      149
   0.95 -    0.90       91      132     1.68    68.94      153
   0.90 -    0.87       87      132     1.70    65.91      148
   0.86 -    0.84       86      134     1.49    64.18      128
 ---------------------------------------------------------------
  14.11 -    0.84      968     1322     1.93    73.22     1870
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:40:33 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.112450   8.513358  14.070440  89.9610 119.2607  89.9640 

    3828 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.87



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1918   1912   1900   1905   2865   2547   2551   3828


N (int>3sigma) =      0    852    852      0    822    852   1147   1169   1748


Mean intensity =    0.0   21.5   21.6   -0.0   16.5   14.4   18.8   19.2   19.4


Mean int/sigma =    0.0    9.9   10.0   -0.1    9.0    6.6    9.7    9.9    9.9

Lattice type: C chosen          Volume:      1370.28

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.815    7.819   12.992  101.46   99.03  114.01 

Niggli form:     a.a =    61.068      b.b =    61.138      c.c =   168.784
                 b.c =   -20.184      a.c =   -15.938      a.b =   -24.865 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.117    MONOCLINIC C-lattice R(int) = 0.017 [   907] Vol =   1370.3
Cell:   13.112   8.513  14.070   89.96  119.26   89.96    Volume:      1370.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.016 [   501] Vol =    685.1
Cell:    7.815   7.819  12.992  101.46   99.03  114.01    Volume:       685.14
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1918   1912   1900   1905   2865   2547   2551   3828


N (int>3sigma) =      0    852    852      0    822    852   1147   1169   1748


Mean intensity =    0.0   21.5   21.6   -0.0   16.5   14.4   18.8   19.2   19.4


Mean int/sigma =    0.0    9.9   10.0   -0.1    9.0    6.6    9.7    9.9    9.9


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.982 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        39    69
 N I>3s   34     1
 <I>    33.4   0.0
 <I/s>  19.6   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.017      821        13.112 8.513 14.070  89.96 119.26 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.017      821        23.458 8.513 13.112  89.96 148.45 90.00
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.017      834        14.070 8.513 23.458  90.00 150.81 90.04
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.017      894        13.112 8.513 14.070  89.96 119.26 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      894        23.458 8.513 13.112  89.96 148.45 90.00
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.017      907        14.070 8.513 23.458  90.00 150.81 90.04

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.112450   8.513358  14.070440  89.9610 119.2607  89.9640
ZERR    4.00   0.000921   0.000633   0.001122   0.0062   0.0077   0.0059
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1903082-   183305      234      233      102    2.3    331748.44    45.43    0.014    0.013
    182357-   100363      205      204      102    2.0    133388.05    36.91    0.014    0.015
     99537-    58984      217      217      102    2.1     76082.86    30.35    0.019    0.019
     58766-    33832      188      187      102    1.8     43859.96    24.56    0.027    0.027
     33819-    20668      191      191      102    1.9     26951.07    20.14    0.033    0.034
     20585-    11537      182      182      102    1.8     15263.67    15.31    0.045    0.045
     11518-     5441      175      174      102    1.7      7979.64    11.20    0.053    0.052
      5434-     2223      198      197      102    1.9      3735.78     7.32    0.072    0.072
      2174-      227      202      201      102    2.0      1061.85     3.43    0.142    0.147
       227-     -335      148      148      103    1.4        66.04     0.38    0.621    0.785
-------------------------------------------------------------------------------------------
   1903082-     -335     1940     1934     1021    1.9     72126.99    20.72    0.017    0.018
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.68      189      188      102             1.8    192279.91    36.12    0.013    0.012     0.021
1.68-1.41      249      248      102             2.4    113385.24    26.41    0.018    0.018     0.025
1.41-1.26      245      245      102             2.4     95947.18    22.11    0.015    0.016     0.028
1.26-1.15      246      245      102             2.4     59016.61    19.06    0.020    0.022     0.034
1.15-1.06      211      211      102             2.1     56027.58    17.47    0.020    0.019     0.035
1.06-0.99      159      159      102             1.6     36292.28    14.64    0.023    0.023     0.041
0.99-0.94      160      160      102             1.6     42163.51    17.43    0.022    0.021     0.039
0.94-0.89      176      174      102             1.7     30962.77    15.63    0.022    0.023     0.040
0.89-0.85      163      163      102             1.6     27583.72    16.37    0.027    0.027     0.039
0.85-0.79      142      141      103             1.4     21540.31    17.33    0.026    0.026     0.040
------------------------------------------------------------------------------------------------------
 inf-0.79     1940     1934     1021             1.9     72126.99    20.72    0.017    0.018     0.029
 inf-0.84     1873     1868      967             1.9     73875.12    20.79    0.017    0.018     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.68      188      174      102   58.6      1.8    192279.91    53.29    0.013    0.014
1.68-1.41      248      117      102   87.2      2.4    113385.24    46.93    0.018    0.016
1.41-1.26      245      114      102   89.5      2.4     95947.18    37.78    0.015    0.017
1.26-1.15      245      115      102   88.7      2.4     59016.61    33.48    0.020    0.021
1.15-1.06      211      132      102   77.3      2.1     56027.58    27.26    0.020    0.024
1.06-0.99      159      144      102   70.8      1.6     36292.28    19.24    0.023    0.031
0.99-0.94      160      142      102   71.8      1.6     42163.51    23.04    0.022    0.027
0.94-0.89      174      142      102   71.8      1.7     30962.77    21.47    0.022    0.028
0.89-0.85      163      165      102   61.8      1.6     27583.72    22.02    0.027    0.027
0.85-0.79      141      300      103   34.3      1.4     21540.31    21.45    0.026    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     1934     1550     1021   65.9      1.9     72126.99    32.04    0.017    0.019
 inf-0.84     1868     1317      967   73.4      1.9     73875.12    32.41    0.017    0.019
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.12651 8.54767 14.11027 90.20371 119.28575 89.89480
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:40:49 2024)
ID: 15908; threads 116; handles 6807; mem 847148.00 (6957484.00)kB; time: 12w 4d 20h 43m 57s

MEMORY INFO: Memory PF:20535.0, Ph:12251.0, V:6794.0;  
MEMORY INFO: Process info - Handles: 6808, Memory: PF:827.3,peak PF: 1472.8, WS: 618.1, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20537.0, Ph:12254.0, V:6796.0;  
MEMORY INFO: Process info - Handles: 6808, Memory: PF:829.1,peak PF: 1472.8, WS: 619.9, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:40:49 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000009    0.000013    0.000011 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000010    0.000008 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000012    0.000010 )
     13.06178 (    0.00092 )     8.54340 (    0.00064 )    14.10224 (    0.00113 )
     89.93928 (    0.00625 )   119.45447 (    0.00778 )    89.58629 (    0.00586 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
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DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
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DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
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DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:40:49 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000009    0.000013    0.000011 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000010    0.000008 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000012    0.000010 )
   M - matrix:
       0.018137   -0.000027    0.008261   (  0.000002    0.000002    0.000002 )
      -0.000027    0.032746   -0.000026   (  0.000002    0.000004    0.000002 )
       0.008261   -0.000026    0.015751   (  0.000002    0.000002    0.000003 )
    unit cell:
      13.0618(9)   8.5434(6) 14.1022(11)       
      89.939(6)  119.454(8)  89.586(6)   
      V = 1370.24(18) 
    unit cell:
      13.1090(12)   8.5039(5) 14.0885(16)       
      90.0        119.252(13) 90.0        
      V = 1370.3(2) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_31.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_31.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_31.rpb
PROFFITPEAK info: 174 peaks in the peak location table
UB fit with 95 obs out of 96 (total:96,skipped:0) (98.96%)
   UB - matrix:
       0.058579    0.090820    0.108566   (  0.000125    0.000104    0.000088 )
      -0.052520   -0.116797    0.047818   (  0.000151    0.000125    0.000107 )
       0.108533   -0.105792    0.039539   (  0.000155    0.000129    0.000110 )
   M - matrix:
       0.017969   -0.000028    0.008140   (  0.000040    0.000031    0.000022 )
      -0.000028    0.033082    0.000092   (  0.000031    0.000044    0.000023 )
       0.008140    0.000092    0.015636   (  0.000022    0.000023    0.000023 )
    unit cell:
      13.147(15)   8.470(9) 14.093(12)       
      90.30(8)   119.05(10) 89.80(9)   
      V = 1372(2) 
UB fit with 95 obs out of 96 (total:96,skipped:0) (98.96%)
   UB - matrix:
       0.058579    0.090820    0.108566   (  0.000125    0.000104    0.000088 )
      -0.052520   -0.116797    0.047818   (  0.000151    0.000125    0.000107 )
       0.108533   -0.105792    0.039539   (  0.000155    0.000129    0.000110 )
   M - matrix:
       0.017969   -0.000028    0.008140   (  0.000040    0.000031    0.000022 )
      -0.000028    0.033082    0.000092   (  0.000031    0.000044    0.000023 )
       0.008140    0.000092    0.015636   (  0.000022    0.000023    0.000023 )
    unit cell:
      13.147(15)   8.470(9) 14.093(12)       
      90.30(8)   119.05(10) 89.80(9)   
      V = 1372(2) 
OTKP changes: 55 1 1 1 
   No constraint
   UB - matrix:
       0.058457    0.088970    0.109016   (  0.000077    0.000063    0.000053 )
      -0.051727   -0.117447    0.047308   (  0.000098    0.000081    0.000067 )
       0.109326   -0.102963    0.039491   (  0.000048    0.000040    0.000033 )
   M - matrix:
       0.018045    0.000020    0.008243   (  0.000017    0.000016    0.000011 )
       0.000020    0.032311    0.000077   (  0.000016    0.000023    0.000013 )
       0.008243    0.000077    0.015682   (  0.000011    0.000013    0.000013 )
   Constraint
   UB - matrix:
       0.058457    0.088970    0.109016   (  0.000077    0.000063    0.000053 )
      -0.051727   -0.117447    0.047308   (  0.000098    0.000081    0.000067 )
       0.109326   -0.102963    0.039491   (  0.000048    0.000040    0.000033 )
   M - matrix:
       0.017988    0.000000    0.008236   (  0.000066    0.000000    0.000030 )
       0.000000    0.032429    0.000000   (  0.000000    0.000021    0.000000 )
       0.008236    0.000000    0.015718   (  0.000030    0.000000    0.000015 )
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
      13.156(7)   8.571(5) 14.112(8)       
      90.20(4)  119.34(6)  89.94(4)  
      V = 1387(1) 
    unit cell:
      13.18(3)   8.559(3) 14.102(17)       
      90.0     119.3(2)   90.0       
      V = 1387(4) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
       0.058457    0.088970    0.109016   (  0.000077    0.000063    0.000053 )
      -0.051727   -0.117447    0.047308   (  0.000098    0.000081    0.000067 )
       0.109326   -0.102963    0.039491   (  0.000048    0.000040    0.000033 )
   M - matrix:
       0.018045    0.000020    0.008243   (  0.000017    0.000016    0.000011 )
       0.000020    0.032311    0.000077   (  0.000016    0.000023    0.000013 )
       0.008243    0.000077    0.015682   (  0.000011    0.000013    0.000013 )
    unit cell:
      13.156(7)   8.571(5) 14.112(8)       
      90.20(4)  119.34(6)  89.94(4)  
      V = 1387(1) 
OTKP changes: 55 1 1 1 
OTKP changes: 55 1 1 1 
OTKP changes: 55 1 1 1 
OTKP changes: 55 1 1 1 
OTKP changes: 55 1 1 1 
OTKP changes: 55 1 1 1 
96 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.731)
HKL list info: 722 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_31.rpb
18 of 150 peaks identified as outliers and rejected
132 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
132 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6.tabbin file
132 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        13    |    1.164 ( 0.120)   |    0.845 ( 0.093)   |    0.606 ( 0.262)   |
  1.66- 1.52  |        13    |    1.137 ( 0.177)   |    0.820 ( 0.213)   |    0.568 ( 0.254)   |
  1.52- 1.37  |        13    |    1.145 ( 0.175)   |    0.771 ( 0.175)   |    0.497 ( 0.228)   |
  1.35- 1.26  |        13    |    1.089 ( 0.118)   |    0.842 ( 0.172)   |    0.615 ( 0.221)   |
  1.26- 1.18  |        13    |    1.224 ( 0.151)   |    0.853 ( 0.131)   |    0.630 ( 0.186)   |
  1.18- 1.11  |        13    |    1.207 ( 0.252)   |    0.840 ( 0.177)   |    0.511 ( 0.213)   |
  1.11- 1.00  |        13    |    1.103 ( 0.220)   |    0.997 ( 0.142)   |    0.622 ( 0.259)   |
  0.99- 0.95  |        13    |    1.187 ( 0.145)   |    1.050 ( 0.139)   |    0.662 ( 0.196)   |
  0.95- 0.88  |        13    |    1.152 ( 0.178)   |    1.071 ( 0.135)   |    0.864 ( 0.192)   |
  0.87- 0.83  |        15    |    1.217 ( 0.215)   |    1.034 ( 0.182)   |    0.970 ( 0.270)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       132    |    1.163 ( 0.186)   |    0.914 ( 0.192)   |    0.659 ( 0.273)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
   UB - matrix:
       0.058212    0.089254    0.108848   (  0.000018    0.000016    0.000013 )
      -0.051722   -0.117696    0.047486   (  0.000027    0.000024    0.000020 )
       0.109586   -0.103195    0.039696   (  0.000017    0.000015    0.000013 )
   M - matrix:
       0.018073   -0.000026    0.008230   (  0.000005    0.000005    0.000003 )
      -0.000026    0.032468    0.000030   (  0.000005    0.000007    0.000004 )
       0.008230    0.000030    0.015679   (  0.000003    0.000004    0.000004 )
    unit cell:
      13.137(2)    8.5498(13) 14.104(2)        
      90.121(12) 119.271(16)  89.888(13) 
      V = 1381.9(4) 
OTKP changes: 132 1 1 1 
   No constraint
   UB - matrix:
       0.058267    0.089507    0.108879   (  0.000015    0.000013    0.000011 )
      -0.051749   -0.117746    0.047629   (  0.000023    0.000020    0.000017 )
       0.109750   -0.103229    0.039847   (  0.000018    0.000016    0.000013 )
   M - matrix:
       0.018118   -0.000021    0.008253   (  0.000005    0.000004    0.000003 )
      -0.000021    0.032532    0.000024   (  0.000004    0.000006    0.000003 )
       0.008253    0.000024    0.015711   (  0.000003    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058267    0.089507    0.108879   (  0.000015    0.000013    0.000011 )
      -0.051749   -0.117746    0.047629   (  0.000023    0.000020    0.000017 )
       0.109750   -0.103229    0.039847   (  0.000018    0.000016    0.000013 )
   M - matrix:
       0.018118    0.000000    0.008240   (  0.000014    0.000000    0.000006 )
       0.000000    0.032582    0.000000   (  0.000000    0.000004    0.000000 )
       0.008240    0.000000    0.015717   (  0.000006    0.000000    0.000003 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
      13.122(2)    8.5413(12) 14.0916(17)       
      90.097(11) 119.284(14)  89.910(12)  
      V = 1377.5(3) 
    unit cell:
      13.122(7)   8.5389(6) 14.088(3)       
      90.0      119.23(5)   90.0      
      V = 1377.5(8) 

*** 3D peak analysis started - run 6 (2nd cycle) ***
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
HKL list info: 719 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058267    0.089507    0.108879   (  0.000015    0.000013    0.000011 )
      -0.051749   -0.117746    0.047629   (  0.000023    0.000020    0.000017 )
       0.109750   -0.103229    0.039847   (  0.000018    0.000016    0.000013 )
   M - matrix:
       0.018118   -0.000021    0.008253   (  0.000005    0.000004    0.000003 )
      -0.000021    0.032532    0.000024   (  0.000004    0.000006    0.000003 )
       0.008253    0.000024    0.015711   (  0.000003    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058267    0.089507    0.108879   (  0.000015    0.000013    0.000011 )
      -0.051749   -0.117746    0.047629   (  0.000023    0.000020    0.000017 )
       0.109750   -0.103229    0.039847   (  0.000018    0.000016    0.000013 )
   M - matrix:
       0.018118    0.000000    0.008240   (  0.000014    0.000000    0.000006 )
       0.000000    0.032582    0.000000   (  0.000000    0.000004    0.000000 )
       0.008240    0.000000    0.015717   (  0.000006    0.000000    0.000003 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
      13.122(2)    8.5413(12) 14.0916(17)       
      90.097(11) 119.284(14)  89.910(12)  
      V = 1377.5(3) 
    unit cell:
      13.122(7)   8.5389(6) 14.088(3)       
      90.0      119.23(5)   90.0      
      V = 1377.5(8) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_31.rpb
14 of 153 peaks identified as outliers and rejected
139 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
139 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6.tabbin file
139 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=15, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND WARNING: Background can be inaccurate due to limited frame range -> # in run=15, # required=50
  - Adjusted required frames (range): #=15, start=1, end=15,
Data range for background initialization of run 7 more narrow than requested (is:15,should:50)
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.rpb
PROFFITPEAK info: 21 peaks in the peak location table
UB fit with 10 obs out of 10 (total:10,skipped:0) (100.00%)
   UB - matrix:
       0.058274    0.089560    0.109268   (  0.000154    0.000439    0.000061 )
      -0.051545   -0.118121    0.047674   (  0.000236    0.000671    0.000093 )
       0.109361   -0.101358    0.039578   (  0.000323    0.000919    0.000127 )
   M - matrix:
       0.018012    0.000223    0.008238   (  0.000077    0.000118    0.000028 )
       0.000223    0.032247    0.000143   (  0.000118    0.000257    0.000070 )
       0.008238    0.000143    0.015779   (  0.000028    0.000070    0.000019 )
    unit cell:
      13.16(4)    8.58(2) 14.06(3)       
      90.12(19) 119.3(3)  90.4(2)  
      V = 1384(7) 
10 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Run 7 Omega scan: (78.000 - 85.500,15 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=44.000)
HKL list info: 417 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 10 obs out of 10 (total:10,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=15, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND WARNING: Background can be inaccurate due to limited frame range -> # in run=15, # required=50
  - Adjusted required frames (range): #=15, start=1, end=15,
Data range for background initialization of run 7 more narrow than requested (is:15,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.rpb
2 of 11 peaks identified as outliers and rejected
9 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
9 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7.tabbin file
9 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.42- 1.42  |         1    |    1.159 ( 0.000)   |    1.015 ( 0.000)   |    1.044 ( 0.000)   |
  1.42- 1.42  |         1    |    0.859 ( 0.000)   |    0.826 ( 0.000)   |    0.901 ( 0.000)   |
  1.30- 1.30  |         1    |    1.148 ( 0.000)   |    0.710 ( 0.000)   |    0.737 ( 0.000)   |
  1.23- 1.23  |         1    |    1.165 ( 0.000)   |    0.779 ( 0.000)   |    0.602 ( 0.000)   |
  1.18- 1.18  |         1    |    1.352 ( 0.000)   |    0.784 ( 0.000)   |    0.466 ( 0.000)   |
  1.06- 1.06  |         1    |    1.395 ( 0.000)   |    0.631 ( 0.000)   |    0.841 ( 0.000)   |
  1.06- 1.06  |         1    |    1.001 ( 0.000)   |    0.623 ( 0.000)   |    1.020 ( 0.000)   |
  1.06- 1.06  |         1    |    0.657 ( 0.000)   |    0.615 ( 0.000)   |    0.510 ( 0.000)   |
  0.94- 0.94  |         1    |    1.787 ( 0.000)   |    1.170 ( 0.000)   |    0.327 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.42- 0.94  |         9    |    1.169 ( 0.308)   |    0.795 ( 0.179)   |    0.716 ( 0.240)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"

*** 3D peak analysis started - run 7 (2nd cycle) ***
Run 7 Omega scan: (78.000 - 85.500,15 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=44.000)
HKL list info: 417 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=15, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND WARNING: Background can be inaccurate due to limited frame range -> # in run=15, # required=50
  - Adjusted required frames (range): #=15, start=1, end=15,
Data range for background initialization of run 7 more narrow than requested (is:15,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.rpb
2 of 11 peaks identified as outliers and rejected
9 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
9 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7.tabbin file
9 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.42- 1.42  |         1    |    1.159 ( 0.000)   |    1.015 ( 0.000)   |    1.044 ( 0.000)   |
  1.42- 1.42  |         1    |    0.859 ( 0.000)   |    0.826 ( 0.000)   |    0.901 ( 0.000)   |
  1.30- 1.30  |         1    |    1.148 ( 0.000)   |    0.710 ( 0.000)   |    0.737 ( 0.000)   |
  1.23- 1.23  |         1    |    1.165 ( 0.000)   |    0.779 ( 0.000)   |    0.602 ( 0.000)   |
  1.18- 1.18  |         1    |    1.352 ( 0.000)   |    0.784 ( 0.000)   |    0.466 ( 0.000)   |
  1.06- 1.06  |         1    |    1.395 ( 0.000)   |    0.631 ( 0.000)   |    0.841 ( 0.000)   |
  1.06- 1.06  |         1    |    1.001 ( 0.000)   |    0.623 ( 0.000)   |    1.020 ( 0.000)   |
  1.06- 1.06  |         1    |    0.657 ( 0.000)   |    0.615 ( 0.000)   |    0.510 ( 0.000)   |
  0.94- 0.94  |         1    |    1.787 ( 0.000)   |    1.170 ( 0.000)   |    0.327 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.42- 0.94  |         9    |    1.169 ( 0.308)   |    0.795 ( 0.179)   |    0.716 ( 0.240)   |

Optimal grid size for profile fitting: 7 x 7


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.6  |       139    |    1.118 ( 0.174)   |    0.998 ( 0.240)   |    0.668 ( 0.276)   |
 10.6-13.4  |       139    |    1.102 ( 0.179)   |    0.948 ( 0.225)   |    0.644 ( 0.276)   |
 13.4-16.8  |       139    |    1.112 ( 0.192)   |    0.960 ( 0.223)   |    0.672 ( 0.283)   |
 16.8-20.2  |       139    |    1.088 ( 0.158)   |    0.947 ( 0.246)   |    0.691 ( 0.278)   |
 20.2-22.3  |       139    |    1.103 ( 0.182)   |    0.890 ( 0.217)   |    0.656 ( 0.250)   |
 22.3-24.7  |       139    |    1.135 ( 0.185)   |    0.939 ( 0.209)   |    0.624 ( 0.262)   |
 24.7-28.2  |       139    |    1.133 ( 0.205)   |    0.925 ( 0.190)   |    0.631 ( 0.270)   |
 28.2-32.7  |       139    |    1.148 ( 0.218)   |    0.893 ( 0.212)   |    0.669 ( 0.257)   |
 32.7-35.1  |       139    |    1.112 ( 0.195)   |    0.838 ( 0.204)   |    0.614 ( 0.239)   |
 35.1-44.0  |       136    |    1.138 ( 0.225)   |    0.828 ( 0.194)   |    0.587 ( 0.201)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      1387    |    1.119 ( 0.193)   |    0.917 ( 0.223)   |    0.646 ( 0.262)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0008 b=0.98
 e2 dimension: a=-0.0052 b=1.12
 e3 dimension: a=-0.0032 b=1.07

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       102
Maximum peak integral for reflections I/sig<=    100 - raw:      8951 lp-corr:     11261
Maximum peak integral for reflections I/sig<=  10000 - raw:     15940 lp-corr:     14510
PROFFITPEAK - Finished at Mon Feb 19 09:40:53 2024
PROFFITMAIN - Started at Mon Feb 19 09:40:53 2024
OTKP changes: 1384 4 4 4 
OTKP changes: 1384 4 4 4 
   No constraint
   UB - matrix:
       0.058639    0.090068    0.108947   (  0.000006    0.000009    0.000007 )
      -0.051862   -0.117729    0.048189   (  0.000006    0.000009    0.000007 )
       0.109812   -0.103704    0.039973   (  0.000006    0.000009    0.000007 )
   M - matrix:
       0.018187   -0.000001    0.008279   (  0.000002    0.000002    0.000001 )
      -0.000001    0.032727   -0.000006   (  0.000002    0.000003    0.000002 )
       0.008279   -0.000006    0.015789   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058639    0.090068    0.108947   (  0.000006    0.000009    0.000007 )
      -0.051862   -0.117729    0.048189   (  0.000006    0.000009    0.000007 )
       0.109812   -0.103704    0.039973   (  0.000006    0.000009    0.000007 )
   M - matrix:
       0.018184    0.000000    0.008270   (  0.000001    0.000000    0.000001 )
       0.000000    0.032754    0.000000   (  0.000000    0.000002    0.000000 )
       0.008270    0.000000    0.015759   (  0.000001    0.000000    0.000001 )
UB fit with 1387 obs out of 1387 (total:1387,skipped:0) (100.00%)
    unit cell:
      13.0923(7)   8.5158(5) 14.0511(8)       
      89.984(4)  119.245(6)  90.006(4)  
      V = 1366.91(13) 
    unit cell:
      13.0907(7)   8.5105(3) 14.0618(9)       
      90.0       119.246(8)  90.0       
      V = 1366.91(12) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed

*** 3D integration started - run 6 (iprocessrunproffitmain) ***

Discarded reflections (start of 6, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
UB fit with 139 obs out of 139 (total:139,skipped:0) (100.00%)
   UB - matrix:
       0.058362    0.090008    0.108817   (  0.000022    0.000019    0.000015 )
      -0.052001   -0.117548    0.047855   (  0.000032    0.000028    0.000022 )
       0.109696   -0.104032    0.039942   (  0.000036    0.000031    0.000025 )
   M - matrix:
       0.018144   -0.000046    0.008244   (  0.000009    0.000007    0.000004 )
      -0.000046    0.032742    0.000014   (  0.000007    0.000010    0.000005 )
       0.008244    0.000014    0.015726   (  0.000004    0.000005    0.000004 )
    unit cell:
      13.104(3)    8.5139(18) 14.075(2)        
      90.101(16) 119.21(2)    89.856(19) 
      V = 1370.5(5) 
OTKP changes: 139 1 1 1 
   No constraint
   UB - matrix:
       0.058260    0.089574    0.108866   (  0.000014    0.000012    0.000010 )
      -0.051801   -0.117754    0.047630   (  0.000023    0.000020    0.000016 )
       0.109754   -0.103264    0.039858   (  0.000019    0.000016    0.000013 )
   M - matrix:
       0.018124   -0.000015    0.008250   (  0.000005    0.000004    0.000003 )
      -0.000015    0.032553    0.000027   (  0.000004    0.000006    0.000003 )
       0.008250    0.000027    0.015709   (  0.000003    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058260    0.089574    0.108866   (  0.000014    0.000012    0.000010 )
      -0.051801   -0.117754    0.047630   (  0.000023    0.000020    0.000016 )
       0.109754   -0.103264    0.039858   (  0.000019    0.000016    0.000013 )
   M - matrix:
       0.018121    0.000000    0.008239   (  0.000014    0.000000    0.000007 )
       0.000000    0.032605    0.000000   (  0.000000    0.000004    0.000000 )
       0.008239    0.000000    0.015718   (  0.000007    0.000000    0.000003 )
UB fit with 139 obs out of 139 (total:139,skipped:0) (100.00%)
    unit cell:
      13.118(2)    8.5386(12) 14.0906(17)       
      90.099(10) 119.271(14)  89.920(12)  
      V = 1376.8(3) 
    unit cell:
      13.120(7)   8.5359(6) 14.087(4)       
      90.0      119.22(5)   90.0      
      V = 1376.8(8) 
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
HKL list info: 677 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058260    0.089574    0.108866   (  0.000014    0.000012    0.000010 )
      -0.051801   -0.117754    0.047630   (  0.000023    0.000020    0.000016 )
       0.109754   -0.103264    0.039858   (  0.000019    0.000016    0.000013 )
   M - matrix:
       0.018124   -0.000015    0.008250   (  0.000005    0.000004    0.000003 )
      -0.000015    0.032553    0.000027   (  0.000004    0.000006    0.000003 )
       0.008250    0.000027    0.015709   (  0.000003    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058260    0.089574    0.108866   (  0.000014    0.000012    0.000010 )
      -0.051801   -0.117754    0.047630   (  0.000023    0.000020    0.000016 )
       0.109754   -0.103264    0.039858   (  0.000019    0.000016    0.000013 )
   M - matrix:
       0.018121    0.000000    0.008239   (  0.000014    0.000000    0.000007 )
       0.000000    0.032605    0.000000   (  0.000000    0.000004    0.000000 )
       0.008239    0.000000    0.015718   (  0.000007    0.000000    0.000003 )
UB fit with 139 obs out of 139 (total:139,skipped:0) (100.00%)
    unit cell:
      13.118(2)    8.5386(12) 14.0906(17)       
      90.099(10) 119.271(14)  89.920(12)  
      V = 1376.8(3) 
    unit cell:
      13.120(7)   8.5359(6) 14.087(4)       
      90.0      119.22(5)   90.0      
      V = 1376.8(8) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 139 obs out of 139 (total:139,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 6) *******
   No constraint
   UB - matrix:
       0.058260    0.089574    0.108866   (  0.000014    0.000012    0.000010 )
      -0.051801   -0.117754    0.047630   (  0.000023    0.000020    0.000016 )
       0.109754   -0.103264    0.039858   (  0.000019    0.000016    0.000013 )
   M - matrix:
       0.018124   -0.000015    0.008250   (  0.000005    0.000004    0.000003 )
      -0.000015    0.032553    0.000027   (  0.000004    0.000006    0.000003 )
       0.008250    0.000027    0.015709   (  0.000003    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.058260    0.089574    0.108866   (  0.000014    0.000012    0.000010 )
      -0.051801   -0.117754    0.047630   (  0.000023    0.000020    0.000016 )
       0.109754   -0.103264    0.039858   (  0.000019    0.000016    0.000013 )
   M - matrix:
       0.018121    0.000000    0.008239   (  0.000014    0.000000    0.000007 )
       0.000000    0.032605    0.000000   (  0.000000    0.000004    0.000000 )
       0.008239    0.000000    0.015718   (  0.000007    0.000000    0.000003 )
UB fit with 139 obs out of 139 (total:139,skipped:0) (100.00%)
    unit cell:
      13.118(2)    8.5386(12) 14.0906(17)       
      90.099(10) 119.271(14)  89.920(12)  
      V = 1376.8(3) 
    unit cell:
      13.120(7)   8.5359(6) 14.087(4)       
      90.0      119.22(5)   90.0      
      V = 1376.8(8) 
*** End best per run unit cell (run 6) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=     44.68 ph=   -150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_6_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_6_31.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 6: 4 0
Discarded reflections (end of 6, iprocessrunproffitmain):
 4 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 6 ***


*** 3D integration started - run 7 (iprocessrunproffitmain) ***

Discarded reflections (start of 7, iprocessrunproffitmain):
 4 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Run 7 Omega scan: (78.000 - 85.500,15 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.632)
HKL list info: 398 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 7) *******
   No constraint
   UB - matrix:
       0.057413    0.088485    0.109028   (  0.000272    0.000259    0.000046 )
      -0.050429   -0.117752    0.047792   (  0.000356    0.000339    0.000060 )
       0.110071   -0.102457    0.039572   (  0.000367    0.000349    0.000062 )
   M - matrix:
       0.017955   -0.000259    0.008205   (  0.000094    0.000076    0.000038 )
      -0.000259    0.032193   -0.000035   (  0.000076    0.000117    0.000037 )
       0.008205   -0.000035    0.015737   (  0.000038    0.000037    0.000013 )
   Constraint
   UB - matrix:
       0.057413    0.088485    0.109028   (  0.000272    0.000259    0.000046 )
      -0.050429   -0.117752    0.047792   (  0.000356    0.000339    0.000060 )
       0.110071   -0.102457    0.039572   (  0.000367    0.000349    0.000062 )
   M - matrix:
       0.019424    0.000000    0.008067   (  0.000360    0.000000    0.000061 )
       0.000000    0.032741    0.000000   (  0.000000    0.000604    0.000000 )
       0.008067    0.000000    0.015704   (  0.000061    0.000000    0.000017 )
UB fit with 9 obs out of 9 (total:9,skipped:0) (100.00%)
    unit cell:
      13.17(3)    8.587(18) 14.07(2)        
      90.24(15) 119.2(2)    89.34(19) 
      V = 1389(5) 
    unit cell:
      12.73(16)   8.69(8) 14.15(4)       
      90.0      117.5(9)  90.0     
      V = 1389(20) 
*** End best per run unit cell (run 7) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     74.68 ph=     11.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=15, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND WARNING: Background can be inaccurate due to limited frame range -> # in run=15, # required=50
  - Adjusted required frames (range): #=15, start=1, end=15,
Data range for background initialization of run 7 more narrow than requested (is:15,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 7: 4 0
Discarded reflections (end of 7, iprocessrunproffitmain):
 8 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 7 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.134716   -0.000101    0.061278   (  0.000006    0.000008    0.000006 )
      -0.000001    0.180961   -0.000004   (  0.000005    0.000008    0.000006 )
       0.000009    0.000080    0.109393   (  0.000005    0.000007    0.000006 )
   M - matrix:
       0.018148   -0.000014    0.008256   (  0.000002    0.000001    0.000001 )
      -0.000014    0.032747    0.000002   (  0.000001    0.000003    0.000001 )
       0.008256    0.000002    0.015722   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.134716   -0.000101    0.061278   (  0.000006    0.000008    0.000006 )
      -0.000001    0.180961   -0.000004   (  0.000005    0.000008    0.000006 )
       0.000009    0.000080    0.109393   (  0.000005    0.000007    0.000006 )
   M - matrix:
       0.018139    0.000000    0.008247   (  0.000002    0.000000    0.000002 )
       0.000000    0.032809    0.000000   (  0.000000    0.000003    0.000000 )
       0.008247    0.000000    0.015703   (  0.000002    0.000000    0.000002 )
UB fit with 1387 obs out of 1387 (total:1387,skipped:0) (100.00%)
    unit cell:
      13.1080(6)   8.5132(4) 14.0833(8)       
      90.023(4)  119.259(5)  89.960(4)  
      V = 1371.06(11) 
    unit cell:
      13.1113(11)   8.5056(4) 14.0914(14)       
      90.0        119.253(12) 90.0        
      V = 1371.06(19) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 8 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 71 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
4077 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:40:54 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 85.500,15 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.632)
21 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-17.0000 max=112781.0000
PROFFIT INFO: signal sum lp corr: min=-19.3298 max=48000.3969
PROFFIT INFO: background sum: min=4.0000 max=73.0000
PROFFIT INFO: background sum sig2: min=56.0000 max=443.0000
PROFFIT INFO: num of signal pixels: min=89 max=571
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=30.1309 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=338.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1199    2087    2198    2242    2297    2520    2867    3380    3877    4031    4056
Percent     29.6    51.5    54.2    55.3    56.6    62.1    70.7    83.3    95.6    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4077    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4077    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    112231           405        255751.49          71.53     100.00
    111993-     41419           405         71975.49          35.74     100.00
     41311-     13562           405         26087.42          21.25     100.00
     13553-      2990           405          7261.22          10.68     100.00
      2981-       145           405          1020.17           3.11      47.90
       145-        67           405            88.47           0.52       0.00
        67-        25           405            51.86           0.38       0.00
        25-       -61           405           -43.91          -0.39       0.00
       -61-       -76           405           -68.43          -0.50       0.00
       -76-      -338           411          -122.34          -1.01       0.00
------------------------------------------------------------------------------------
   1920016-      -338          4056         36146.41          14.11      44.72
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.66           405         94920.63          34.70       45.43
      1.66-      1.43           405         49269.89          17.17       42.96
      1.43-      1.31           405         58468.05          16.65       42.72
      1.31-      1.21           405         39610.83          13.97       48.15
      1.21-      1.14           405         33440.59          11.85       46.42
      1.14-      1.05           405         21496.40           9.27       46.91
      1.05-      0.97           405         20061.67           8.75       39.26
      0.97-      0.91           405         19968.08          10.11       47.41
      0.91-      0.87           405         11180.95           7.80       40.49
      0.87-      0.79           411         13384.25          10.88       47.45
------------------------------------------------------------------------------------
     11.43-      0.79          4056         36146.41          14.11       44.72
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:40:54 2024
Sorting 4056 observations
518 unique observations with >     7.00 F2/sig(F2)
4056 observations in 7 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       1      13     843
Total number of frames 843
Maximum number of 518 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
4056 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0       6     426
Total number of frames 426
Frame #187 of 426 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
1595 observations >     7.00 F2/sig(F2)
1595 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0       6     426
Total number of frames 426
Frame #16 of 426 skipped from refinement
Frame #77 of 426 skipped from refinement
Frame #85 of 426 skipped from refinement
Frame #171 of 426 skipped from refinement
Frame #179 of 426 skipped from refinement
Frame #187 of 426 skipped from refinement
Frame #200 of 426 skipped from refinement
Frame #210 of 426 skipped from refinement
Frame #214 of 426 skipped from refinement
Frame #218 of 426 skipped from refinement
Frame #220 of 426 skipped from refinement
Frame #230 of 426 skipped from refinement
Frame #251 of 426 skipped from refinement
Frame #276 of 426 skipped from refinement
Frame #290 of 426 skipped from refinement
Frame #296 of 426 skipped from refinement
16 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 1595 removed 310 = 1285, unique = 518)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
1285 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0       6     426
Total number of frames 426
Frame #9 of 426 skipped from refinement
Frame #16 of 426 skipped from refinement
Frame #33 of 426 skipped from refinement
Frame #37 of 426 skipped from refinement
Frame #46 of 426 skipped from refinement
Frame #73 of 426 skipped from refinement
Frame #77 of 426 skipped from refinement
Frame #85 of 426 skipped from refinement
Frame #171 of 426 skipped from refinement
Frame #179 of 426 skipped from refinement
Frame #187 of 426 skipped from refinement
Frame #200 of 426 skipped from refinement
Frame #210 of 426 skipped from refinement
Frame #214 of 426 skipped from refinement
Frame #218 of 426 skipped from refinement
Frame #220 of 426 skipped from refinement
Frame #230 of 426 skipped from refinement
Frame #251 of 426 skipped from refinement
Frame #276 of 426 skipped from refinement
Frame #290 of 426 skipped from refinement
Frame #296 of 426 skipped from refinement
Frame #345 of 426 skipped from refinement
Frame #348 of 426 skipped from refinement
Frame #350 of 426 skipped from refinement
Frame #353 of 426 skipped from refinement
Frame #357 of 426 skipped from refinement
Frame #363 of 426 skipped from refinement
Frame #410 of 426 skipped from refinement
Frame #416 of 426 skipped from refinement
Frame #418 of 426 skipped from refinement
30 frames need to be skipped from refinement, because of missing redundant and/or observable data
518 unique data precomputed (should be 518)
518 unique data with 1285 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 1285 removed 0 = 1285, unique = 518)
518 unique data precomputed (should be 518)
518 unique data with 1285 observations
RMS deviation of equivalent data = 0.03738
Rint = 0.03235
0 observations identified as outliers and rejected
1014 observations used for refinement and 271 observations used for validation
 Test data:	Rint=   0.03552,  wR=   0.04208
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02565,  wR=   0.03070,  Acormin=0.953,  Acormax=1.049, Acor_av=1.001
 Test data:	Rint=   0.02816,  wR=   0.03325
 F test:    Probability=0.997, F=     1.544
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02534,  wR=   0.03041,  Acormin=0.952,  Acormax=1.040, Acor_av=0.995
 Test data:	Rint=   0.02824,  wR=   0.03323
 F test:    Probability=0.000, F=     0.976
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02440,  wR=   0.02928,  Acormin=0.950,  Acormax=1.049, Acor_av=1.000
 Test data:	Rint=   0.02688,  wR=   0.03210
 F test:    Probability=0.590, F=     1.037
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02427,  wR=   0.02910,  Acormin=0.948,  Acormax=1.044, Acor_av=0.996
 Test data:	Rint=   0.02681,  wR=   0.03197
 F test:    Probability=0.553, F=     1.022
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02290,  wR=   0.02783,  Acormin=0.939,  Acormax=1.056, Acor_av=0.997
 Test data:	Rint=   0.02435,  wR=   0.02988
 F test:    Probability=0.846, F=     1.181
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02339,  wR=   0.02804,  Acormin=0.952,  Acormax=1.057, Acor_av=0.999
 Test data:	Rint=   0.02592,  wR=   0.03159
 F test:    Probability=0.549, F=     1.021
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02324,  wR=   0.02791,  Acormin=0.947,  Acormax=1.050, Acor_av=0.996
 Test data:	Rint=   0.02562,  wR=   0.03119
 F test:    Probability=0.553, F=     1.023
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02246,  wR=   0.02717,  Acormin=0.941,  Acormax=1.073, Acor_av=0.997
 Test data:	Rint=   0.02426,  wR=   0.03007
 F test:    Probability=0.681, F=     1.082
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02216,  wR=   0.02656,  Acormin=0.933,  Acormax=1.077, Acor_av=0.997
 Test data:	Rint=   0.02539,  wR=   0.03239
 F test:    Probability=0.000, F=     0.906
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02258,  wR=   0.02732,  Acormin=0.941,  Acormax=1.062, Acor_av=0.998
 Test data:	Rint=   0.02560,  wR=   0.03179
 F test:    Probability=0.000, F=     0.920
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02255,  wR=   0.02727,  Acormin=0.942,  Acormax=1.060, Acor_av=0.997
 Test data:	Rint=   0.02538,  wR=   0.03152
 F test:    Probability=0.000, F=     0.913
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02202,  wR=   0.02664,  Acormin=0.943,  Acormax=1.078, Acor_av=0.997
 Test data:	Rint=   0.02465,  wR=   0.03115
 F test:    Probability=0.000, F=     0.913
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02168,  wR=   0.02610,  Acormin=0.930,  Acormax=1.080, Acor_av=0.997
 Test data:	Rint=   0.02480,  wR=   0.03272
 F test:    Probability=0.000, F=     0.814
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02113,  wR=   0.02535,  Acormin=0.927,  Acormax=1.084, Acor_av=0.998
 Test data:	Rint=   0.03027,  wR=   0.04829
 F test:    Probability=0.000, F=     0.467

Final absorption model (ne=2, no=0):
   Rint=   0.02816, Acormin=0.953, Acormax=1.049, Acor_av=1.001

Combined refinement in use
Rint:    0.03344
There are 396 active scales (one needs to be fixed)
Refinement control: frame scale #339 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 400 pars with 80200 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03738
Using Levenberg-Marquardt:    0.00010
New wR=   0.02142
There are 30 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03235 with corrections    0.01723
Rint for all data:        0.03344 with corrections    0.01835
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02142
Using Levenberg-Marquardt:    0.00001
New wR=   0.02127
There are 30 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03235 with corrections    0.01714
Rint for all data:        0.03344 with corrections    0.01826
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02127
Using Levenberg-Marquardt:    0.00000
New wR=   0.02123
There are 30 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03235 with corrections    0.01712
Rint for all data:        0.03344 with corrections    0.01824
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02123
Using Levenberg-Marquardt:    0.00000
New wR=   0.02123
There are 30 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03235 with corrections    0.01712
Rint for all data:        0.03344 with corrections    0.01824
Final wR=   0.02123
Final frame scales: Min=  0.9173 Max=  1.0943
Final absorption correction factors: Amin=  0.9698 Amax=  1.0324
PROFFIT INFO: Inet (after scale3 abspack): min=-343.5360 max=1886854.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=31.1263 max=7167.5200

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/7 frame:1/202
4056 reflections read from tmp file
843 reflections are rejected (7 as outliers, 836 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0    961    165    105     62     11

Initial Chi^2=   0.31001
Cycle 1, Chi^2=   0.95159
Current error model SIG(F2)^2 =   0.38*(I_RAW + I_BACK)+(0.04221*<F2>)^2
Cycle 2, Chi^2=   0.99656
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.03581*<F2>)^2
Cycle 3, Chi^2=   0.99919
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03303*<F2>)^2
Cycle 4, Chi^2=   0.99987
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03157*<F2>)^2
Cycle 5, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03078*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03035*<F2>)^2
Cycle 7, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03011*<F2>)^2
Cycle 8, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.02998*<F2>)^2
Cycle 9, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.02990*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.02990*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1886854-    112796           405        254304.66          31.34     100.00
    112728-     41458           405         71879.00          27.87     100.00
     41351-     13690           405         26007.10          22.51     100.00
     13689-      3039           405          7278.36          14.13     100.00
      3031-       146           405          1021.70           4.51      58.77
       146-        66           405            88.80           0.75       0.00
        66-        26           405            51.54           0.52       0.00
        26-       -60           405           -43.50          -0.45       0.00
       -60-       -76           405           -68.13          -0.55       0.00
       -76-      -344           411          -122.15          -0.93       0.00
------------------------------------------------------------------------------------
   1886854-      -344          4056         35986.24           9.95      45.81
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.66           405         94031.05          13.35       45.68
      1.66-      1.43           405         48720.11          10.83       43.21
      1.43-      1.31           405         58601.97          10.38       43.21
      1.31-      1.21           405         39417.14          11.00       49.14
      1.21-      1.14           405         33378.32           9.82       48.64
      1.14-      1.05           405         21614.00           8.94       48.40
      1.05-      0.97           405         19896.85           8.11       40.99
      0.97-      0.91           405         19887.67           9.36       48.89
      0.91-      0.87           405         11240.83           7.78       41.23
      0.87-      0.79           411         13408.96           9.98       48.66
------------------------------------------------------------------------------------
     11.43-      0.79          4056         35986.24           9.95       45.81
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.66           405         94031.05          13.35       45.68
     11.43-      1.43           810         71375.58          12.09       44.44
     11.43-      1.31          1215         67117.71          11.52       44.03
     11.43-      1.21          1620         60192.57          11.39       45.31
     11.43-      1.14          2025         54829.72          11.08       45.98
     11.43-      1.05          2430         49293.77          10.72       46.38
     11.43-      0.97          2835         45094.21          10.35       45.61
     11.43-      0.91          3240         41943.39          10.22       46.02
     11.43-      0.87          3645         38531.99           9.95       45.49
     11.43-      0.79          4056         35986.24           9.95       45.81
------------------------------------------------------------------------------------
     11.43-      0.79          4056         35986.24           9.95       45.81
 
Scale applied to data: s=0.529982 (maximum obs:1886854.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.018; Rsigma      0.036:  data 4056  -> merged 2141
With outlier rejection (X-ray)...
Rint      0.018; Rsigma      0.036:  data 4040  -> merged 2141
Rejected total: 16, method kkm 16, method Blessing 0

Completeness
direct cell (a, b, c) = (13.111, 8.506, 14.091), (alpha, beta, gamma) = (90.000, 119.253, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791977, 11.439296


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.07 -    1.87      140      263     1.66    53.23      232
   1.86 -    1.45      234      263     2.24    88.97      525
   1.45 -    1.27      246      263     2.59    93.54      637
   1.26 -    1.15      239      263     2.32    90.87      554
   1.15 -    1.06      205      263     2.01    77.95      413
   1.06 -    1.00      201      263     1.58    76.43      318
   1.00 -    0.95      197      263     1.57    74.90      310
   0.95 -    0.90      196      263     1.69    74.52      332
   0.90 -    0.87      179      263     1.67    68.06      299
   0.87 -    0.84      188      271     1.49    69.37      281
 ---------------------------------------------------------------
  14.07 -    0.84     2025     2638     1.93    76.76     3901
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:40:55 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.107980   8.513228  14.083274  90.0234 119.2595  89.9602 

    4040 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.94



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2021   2016   2003   2013   3020   2690   2691   4040


N (int>3sigma) =      0    895    895      0    870    895   1210   1237   1844


Mean intensity =    0.0   21.1   21.2   -0.0   16.7   14.1   18.5   19.0   19.1


Mean int/sigma =    0.0   10.0   10.1   -0.1    9.2    6.7    9.8   10.1    9.9

Lattice type: C chosen          Volume:      1371.06

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.812    7.817   13.007   99.04  101.50  114.00 

Niggli form:     a.a =    61.035      b.b =    61.112      c.c =   169.174
                 b.c =   -15.974      a.c =   -20.253      a.b =   -24.836 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.080    MONOCLINIC C-lattice R(int) = 0.017 [   959] Vol =   1371.1
Cell:   13.108   8.513  13.773   90.01  116.87   89.96    Volume:      1371.06
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   550] Vol =    685.5
Cell:    7.812   7.817  13.007   99.04  101.50  114.00    Volume:       685.53
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2013   2008   2003   2021   3012   2700   2700   4040


N (int>3sigma) =      0    870    870      0    895    870   1224   1249   1844


Mean intensity =    0.0   16.7   16.7   -0.0   21.1   11.2   18.5   18.1   19.1


Mean int/sigma =    0.0    9.2    9.1   -0.1   10.0    6.1    9.8   10.1    9.9


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.992 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        46    74
 N I>3s   40     1
 <I>    37.0   0.0
 <I/s>  20.3   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.017      857        13.108 8.513 13.773  90.01 116.87 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.017      857        22.906 8.513 13.108  89.96 147.56 90.03
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.017      870        13.773 8.513 22.906  90.03 149.30 89.99
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.017      944        13.108 8.513 13.773  90.01 116.87 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      944        22.906 8.513 13.108  89.96 147.56 90.03
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.017      959        13.773 8.513 22.906  90.03 149.30 89.99

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.107980   8.513228  13.773241  90.0140 116.8676  89.9602
ZERR    4.00   0.000609   0.000371   0.000388   0.0077   0.0035   0.0036
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1870340-    98734      463      463      214    2.2    235589.34    31.10    0.014    0.014
     98699-    33990      428      426      214    2.0     60904.12    27.06    0.022    0.022
     33892-    11706      379      377      214    1.8     21689.37    21.35    0.036    0.037
     11699-     2279      403      393      214    1.8      5989.30    12.92    0.057    0.057
      2270-      100      389      388      214    1.8       703.46     3.54    0.172    0.182
        99-       51      348      347      214    1.6        70.45     0.60    0.501    0.630
        50-        0      446      446      214    2.1        24.44     0.22    0.929    3.237
         0-      -43      489      489      214    2.3       -17.75    -0.16    0.921    4.148
       -43-      -75      356      356      214    1.7       -60.62    -0.54    0.294    0.309
       -75-     -344      355      355      215    1.7      -113.36    -0.83    0.339    0.339
-------------------------------------------------------------------------------------------
   1870340-     -344     4056     4040     2141    1.9     36087.00     9.94    0.018    0.018
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.67      392      392      214             1.8     95833.47    13.65    0.013    0.013     0.031
1.67-1.41      519      516      214             2.4     56160.52    11.41    0.018    0.019     0.034
1.41-1.25      537      536      214             2.5     48762.11    10.22    0.016    0.017     0.035
1.25-1.15      500      495      214             2.3     28565.04     9.69    0.022    0.024     0.039
1.15-1.06      435      434      214             2.0     28165.41     9.41    0.020    0.020     0.040
1.06-0.99      332      332      214             1.6     17946.44     7.70    0.027    0.027     0.043
0.99-0.94      342      342      214             1.6     21112.32     9.23    0.021    0.020     0.041
0.94-0.89      368      366      214             1.7     15057.75     8.44    0.026    0.027     0.043
0.89-0.85      342      340      214             1.6     13818.15     8.45    0.027    0.027     0.042
0.85-0.79      289      287      215             1.3     11700.44    10.10    0.027    0.027     0.043
------------------------------------------------------------------------------------------------------
 inf-0.79     4056     4040     2141             1.9     36087.00     9.94    0.018    0.018     0.036
 inf-0.84     3916     3901     2025             1.9     36955.45     9.95    0.018    0.018     0.036
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.67      392      352      214   60.8      1.8     95833.47    20.25    0.013    0.022
1.67-1.41      516      229      214   93.4      2.4     56160.52    20.20    0.018    0.021
1.41-1.25      536      231      214   92.6      2.5     48762.11    17.55    0.016    0.021
1.25-1.15      495      234      214   91.5      2.3     28565.04    16.82    0.022    0.024
1.15-1.06      434      273      214   78.4      2.0     28165.41    14.58    0.020    0.026
1.06-0.99      332      285      214   75.1      1.6     17946.44    10.25    0.027    0.032
0.99-0.94      342      288      214   74.3      1.6     21112.32    12.15    0.021    0.029
0.94-0.89      366      279      214   76.7      1.7     15057.75    11.61    0.026    0.030
0.89-0.85      340      313      214   68.4      1.6     13818.15    11.33    0.027    0.029
0.85-0.79      287      609      215   35.3      1.3     11700.44    12.50    0.027    0.029
--------------------------------------------------------------------------------------------
 inf-0.79     4040     3100     2141   69.1      1.9     36087.00    15.27    0.018    0.023
 inf-0.84     3901     2637     2025   76.8      1.9     36955.45    15.40    0.018    0.023
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:             -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
RRPPROF to HKL transformation matrix:   -1.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   1.0
   No constraint
   UB - matrix:
       0.050114   -0.090175    0.108703   (  0.000007    0.000008    0.000006 )
       0.099885    0.117624    0.048090   (  0.000007    0.000008    0.000006 )
      -0.069785    0.103826    0.039911   (  0.000006    0.000007    0.000006 )
   M - matrix:
       0.017358   -0.000016    0.007466   (  0.000002    0.000002    0.000001 )
      -0.000016    0.032747   -0.000002   (  0.000002    0.000003    0.000001 )
       0.007466   -0.000002    0.015722   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.050114   -0.090175    0.108703   (  0.000007    0.000008    0.000006 )
       0.099885    0.117624    0.048090   (  0.000007    0.000008    0.000006 )
      -0.069785    0.103826    0.039911   (  0.000006    0.000007    0.000006 )
   M - matrix:
       0.017347    0.000000    0.007456   (  0.000003    0.000000    0.000002 )
       0.000000    0.032809    0.000000   (  0.000000    0.000003    0.000000 )
       0.007456    0.000000    0.015703   (  0.000002    0.000000    0.000002 )
    unit cell:
      13.1080(8)   8.5132(4) 13.7732(8)       
      90.014(4)  116.868(6)  89.960(4)  
      V = 1371.06(12) 
    unit cell:
      13.1113(14)   8.5056(4) 13.7807(14)       
      90.0        116.856(14) 90.0        
      V = 1371.1(2) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 85.500,15 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.632)
PROFFIT INFO: signal sum: min=-17.0000 max=112781.0000
PROFFIT INFO: signal sum lp corr: min=-19.3298 max=48000.3969
PROFFIT INFO: background sum: min=4.0000 max=73.0000
PROFFIT INFO: background sum sig2: min=56.0000 max=443.0000
PROFFIT INFO: num of signal pixels: min=89 max=571
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=51.0083 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=338.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1247    2219    2392    2480    2590    3036    3730    4756    5750    6058    6108
Percent     20.4    36.3    39.2    40.6    42.4    49.7    61.1    77.9    94.1    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4077    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4077    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    203562           205        356421.03          89.82     100.00
    202843-    110875           205        151562.87          52.78     100.00
    110791-     68132           205         87754.70          38.95     100.00
     68063-     40564           205         53721.39          31.59     100.00
     40552-     24565           205         31889.55          23.37     100.00
     24558-     13005           205         18623.75          18.45     100.00
     12999-      6303           205          9337.01          12.48     100.00
      6275-      2742           205          4314.55           8.20     100.00
      2729-       560           205          1508.74           4.39      84.39
       557-      -338           207           138.09           0.66       0.48
------------------------------------------------------------------------------------
   1920016-      -338          2052         71457.59          28.04      88.40
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.65           205        190309.96          69.21       90.73
      1.65-      1.43           205         95567.37          34.11       85.85
      1.43-      1.30           205        123888.34          35.68       92.68
      1.30-      1.21           205         74144.62          25.89       88.29
      1.21-      1.14           205         60826.00          22.19       88.29
      1.14-      1.05           205         42240.24          18.23       90.73
      1.05-      0.97           205         42962.98          18.79       83.90
      0.97-      0.91           205         36092.51          18.89       88.29
      0.91-      0.86           205         24441.85          17.30       88.29
      0.86-      0.79           207         24559.55          20.22       86.96
------------------------------------------------------------------------------------
      6.82-      0.79          2052         71457.59          28.04       88.40
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:40:55 2024
Sorting 2052 observations
518 unique observations with >     7.00 F2/sig(F2)
2052 observations in 7 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       1      13     841
Total number of frames 841
Maximum number of 518 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2052 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0       6     426
Total number of frames 426
Frame #77 of 426 skipped from refinement
Frame #187 of 426 skipped from refinement
Frame #210 of 426 skipped from refinement
Frame #220 of 426 skipped from refinement
Frame #230 of 426 skipped from refinement
Frame #276 of 426 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
1595 observations >     7.00 F2/sig(F2)
1595 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0       6     426
Total number of frames 426
Frame #16 of 426 skipped from refinement
Frame #77 of 426 skipped from refinement
Frame #85 of 426 skipped from refinement
Frame #171 of 426 skipped from refinement
Frame #179 of 426 skipped from refinement
Frame #187 of 426 skipped from refinement
Frame #200 of 426 skipped from refinement
Frame #210 of 426 skipped from refinement
Frame #214 of 426 skipped from refinement
Frame #218 of 426 skipped from refinement
Frame #220 of 426 skipped from refinement
Frame #230 of 426 skipped from refinement
Frame #251 of 426 skipped from refinement
Frame #276 of 426 skipped from refinement
Frame #290 of 426 skipped from refinement
Frame #296 of 426 skipped from refinement
16 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 1595 removed 310 = 1285, unique = 518)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
1285 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0       6     426
Total number of frames 426
Frame #9 of 426 skipped from refinement
Frame #16 of 426 skipped from refinement
Frame #33 of 426 skipped from refinement
Frame #37 of 426 skipped from refinement
Frame #46 of 426 skipped from refinement
Frame #73 of 426 skipped from refinement
Frame #77 of 426 skipped from refinement
Frame #85 of 426 skipped from refinement
Frame #171 of 426 skipped from refinement
Frame #179 of 426 skipped from refinement
Frame #187 of 426 skipped from refinement
Frame #200 of 426 skipped from refinement
Frame #210 of 426 skipped from refinement
Frame #214 of 426 skipped from refinement
Frame #218 of 426 skipped from refinement
Frame #220 of 426 skipped from refinement
Frame #230 of 426 skipped from refinement
Frame #251 of 426 skipped from refinement
Frame #276 of 426 skipped from refinement
Frame #290 of 426 skipped from refinement
Frame #296 of 426 skipped from refinement
Frame #345 of 426 skipped from refinement
Frame #348 of 426 skipped from refinement
Frame #350 of 426 skipped from refinement
Frame #353 of 426 skipped from refinement
Frame #357 of 426 skipped from refinement
Frame #363 of 426 skipped from refinement
Frame #410 of 426 skipped from refinement
Frame #416 of 426 skipped from refinement
Frame #418 of 426 skipped from refinement
30 frames need to be skipped from refinement, because of missing redundant and/or observable data
518 unique data precomputed (should be 518)
518 unique data with 1285 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 1285 removed 0 = 1285, unique = 518)
518 unique data precomputed (should be 518)
518 unique data with 1285 observations
RMS deviation of equivalent data = 0.03738
Rint = 0.03235
0 observations identified as outliers and rejected
1019 observations used for refinement and 266 observations used for validation
 Test data:	Rint=   0.03261,  wR=   0.03599
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02623,  wR=   0.03177,  Acormin=0.949,  Acormax=1.052, Acor_av=0.999
 Test data:	Rint=   0.02506,  wR=   0.02822
 F test:    Probability=0.999, F=     1.642
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02594,  wR=   0.03147,  Acormin=0.948,  Acormax=1.044, Acor_av=0.993
 Test data:	Rint=   0.02507,  wR=   0.02828
 F test:    Probability=0.000, F=     0.980
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02488,  wR=   0.03029,  Acormin=0.949,  Acormax=1.051, Acor_av=1.000
 Test data:	Rint=   0.02379,  wR=   0.02733
 F test:    Probability=0.609, F=     1.046
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02481,  wR=   0.03015,  Acormin=0.947,  Acormax=1.046, Acor_av=0.995
 Test data:	Rint=   0.02376,  wR=   0.02728
 F test:    Probability=0.565, F=     1.027
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02304,  wR=   0.02859,  Acormin=0.934,  Acormax=1.078, Acor_av=0.997
 Test data:	Rint=   0.02296,  wR=   0.02670
 F test:    Probability=0.611, F=     1.048
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02387,  wR=   0.02912,  Acormin=0.953,  Acormax=1.063, Acor_av=1.000
 Test data:	Rint=   0.02277,  wR=   0.02597
 F test:    Probability=0.596, F=     1.042
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02367,  wR=   0.02891,  Acormin=0.937,  Acormax=1.058, Acor_av=0.996
 Test data:	Rint=   0.02271,  wR=   0.02584
 F test:    Probability=0.555, F=     1.024
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02261,  wR=   0.02797,  Acormin=0.930,  Acormax=1.075, Acor_av=0.997
 Test data:	Rint=   0.02283,  wR=   0.02632
 F test:    Probability=0.000, F=     0.960
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02209,  wR=   0.02731,  Acormin=0.917,  Acormax=1.082, Acor_av=0.997
 Test data:	Rint=   0.02358,  wR=   0.02912
 F test:    Probability=0.000, F=     0.822
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02281,  wR=   0.02803,  Acormin=0.937,  Acormax=1.069, Acor_av=0.999
 Test data:	Rint=   0.02305,  wR=   0.02779
 F test:    Probability=0.000, F=     0.890
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02237,  wR=   0.02766,  Acormin=0.929,  Acormax=1.066, Acor_av=0.997
 Test data:	Rint=   0.02307,  wR=   0.02728
 F test:    Probability=0.000, F=     0.866
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02194,  wR=   0.02731,  Acormin=0.925,  Acormax=1.076, Acor_av=0.997
 Test data:	Rint=   0.02227,  wR=   0.02641
 F test:    Probability=0.000, F=     0.873
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02156,  wR=   0.02678,  Acormin=0.916,  Acormax=1.079, Acor_av=0.997
 Test data:	Rint=   0.02366,  wR=   0.02984
 F test:    Probability=0.000, F=     0.696
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02090,  wR=   0.02594,  Acormin=0.917,  Acormax=1.090, Acor_av=0.997
 Test data:	Rint=   0.02344,  wR=   0.02857
 F test:    Probability=0.000, F=     0.600

Final absorption model (ne=2, no=0):
   Rint=   0.02506, Acormin=0.949, Acormax=1.052, Acor_av=0.999

Combined refinement in use
Rint:    0.03281
There are 396 active scales (one needs to be fixed)
Refinement control: frame scale #339 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 400 pars with 80200 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03738
Using Levenberg-Marquardt:    0.00010
New wR=   0.02170
There are 30 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03235 with corrections    0.01745
Rint for all data:        0.03281 with corrections    0.01792
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02170
Using Levenberg-Marquardt:    0.00001
New wR=   0.02167
There are 30 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03235 with corrections    0.01747
Rint for all data:        0.03281 with corrections    0.01794
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02167
Using Levenberg-Marquardt:    0.00000
New wR=   0.02177
Using Levenberg-Marquardt:    0.00001
New wR=   0.02177
Using Levenberg-Marquardt:    0.00010
New wR=   0.02177
Using Levenberg-Marquardt:    0.00100
New wR=   0.02177
Using Levenberg-Marquardt:    0.01000
New wR=   0.02175
Using Levenberg-Marquardt:    0.10000
New wR=   0.02165
There are 30 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03235 with corrections    0.01750
Rint for all data:        0.03281 with corrections    0.01797
Final wR=   0.02165
Final frame scales: Min=  0.9084 Max=  1.0926
Final absorption correction factors: Amin=  0.9723 Amax=  1.0303
PROFFIT INFO: Inet (after scale3 abspack): min=-338.3295 max=1933420.8750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=48.6933 max=7193.3843

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/7 frame:1/201
2052 reflections read from tmp file
426 reflections are rejected (7 as outliers, 419 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0    480     87     54     33      4

Initial Chi^2=   0.35890
Cycle 1, Chi^2=   0.92093
Current error model SIG(F2)^2 =   0.92*(I_RAW + I_BACK)+(0.02555*<F2>)^2
Cycle 2, Chi^2=   0.99896
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01752*<F2>)^2
Cycle 3, Chi^2=   1.00012
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.01688*<F2>)^2
Cycle 4, Chi^2=   1.00000
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.01688*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.01688*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1933421-    203155           205        354336.16          46.56     100.00
    203014-    111428           205        150775.40          38.09     100.00
    111107-     67672           205         87591.59          31.34     100.00
     67549-     39883           205         53753.00          26.44     100.00
     39867-     24906           205         31649.06          20.86     100.00
     24724-     12931           205         18711.07          16.91     100.00
     12914-      6279           205          9372.54          11.75     100.00
      6235-      2720           205          4328.62           7.80     100.00
      2718-       577           205          1508.86           4.18      80.00
       569-      -338           207           138.49           0.70       1.45
------------------------------------------------------------------------------------
   1933421-      -338          2052         71147.20          20.44      88.06
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.65           205        188586.69          35.67       90.73
      1.65-      1.43           205         94057.96          24.82       85.37
      1.43-      1.30           205        123500.01          25.32       91.71
      1.30-      1.21           205         74120.24          20.54       88.29
      1.21-      1.14           205         60810.52          18.06       88.29
      1.14-      1.05           205         42635.68          15.61       89.76
      1.05-      0.97           205         42730.62          16.04       82.93
      0.97-      0.91           205         36182.01          16.12       88.29
      0.91-      0.86           205         24604.43          15.12       88.29
      0.86-      0.79           207         24697.04          17.17       86.96
------------------------------------------------------------------------------------
      6.82-      0.79          2052         71147.20          20.44       88.06
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.65           205        188586.69          35.67       90.73
      6.82-      1.43           410        141322.33          30.24       88.05
      6.82-      1.30           615        135381.56          28.60       89.27
      6.82-      1.21           820        120066.23          26.59       89.02
      6.82-      1.14          1025        108215.08          24.88       88.88
      6.82-      1.05          1230         97285.18          23.34       89.02
      6.82-      0.97          1435         89491.68          22.29       88.15
      6.82-      0.91          1640         82827.97          21.52       88.17
      6.82-      0.86          1845         76358.69          20.81       88.18
      6.82-      0.79          2052         71147.20          20.44       88.06
------------------------------------------------------------------------------------
      6.82-      0.79          2052         71147.20          20.44       88.06
 
Scale applied to data: s=0.517217 (maximum obs:1933420.875,used system gain:1.0)!

Without outlier rejection...
Rint      0.018; Rsigma      0.029:  data 2052  -> merged 1078
With outlier rejection (X-ray)...
Rint      0.018; Rsigma      0.029:  data 2043  -> merged 1078
Rejected total: 9, method kkm 9, method Blessing 0

Completeness
direct cell (a, b, c) = (13.111, 8.506, 13.781), (alpha, beta, gamma) = (90.000, 116.856, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791977, 6.825561


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.07 -    1.87       74      132     1.68    56.06      124
   1.85 -    1.45      114      132     2.25    86.36      257
   1.45 -    1.27      123      132     2.58    93.18      317
   1.26 -    1.15      121      132     2.42    91.67      293
   1.14 -    1.06      101      132     2.04    76.52      206
   1.06 -    1.00      101      132     1.61    76.52      163
   1.00 -    0.95      102      132     1.54    77.27      157
   0.95 -    0.90       97      132     1.67    73.48      162
   0.90 -    0.87       92      132     1.67    69.70      154
   0.87 -    0.84       95      135     1.47    70.37      140
 ---------------------------------------------------------------
  14.07 -    0.84     1020     1323     1.93    77.10     1973
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:40:55 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.107980   8.513228  14.083274  90.0234 119.2595  89.9602 

    4040 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.94



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2021   2016   2003   2013   3020   2690   2691   4040


N (int>3sigma) =      0    895    895      0    870    895   1210   1237   1844


Mean intensity =    0.0   21.1   21.2   -0.0   16.7   14.1   18.5   19.0   19.1


Mean int/sigma =    0.0   10.0   10.1   -0.1    9.2    6.7    9.8   10.1    9.9

Lattice type: C chosen          Volume:      1371.06

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000    0.5000  0.5000  0.0000   -0.5000 -0.5000 -1.0000

Unitcell:       7.812    7.817   13.007   99.04  101.50  114.00 

Niggli form:     a.a =    61.035      b.b =    61.112      c.c =   169.174
                 b.c =   -15.974      a.c =   -20.253      a.b =   -24.836 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.080    MONOCLINIC C-lattice R(int) = 0.017 [   959] Vol =   1371.1
Cell:   13.108   8.513  13.773   90.01  116.87   89.96    Volume:      1371.06
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   550] Vol =    685.5
Cell:    7.812   7.817  13.007   99.04  101.50  114.00    Volume:       685.53
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2013   2008   2003   2021   3012   2700   2700   4040


N (int>3sigma) =      0    870    870      0    895    870   1224   1249   1844


Mean intensity =    0.0   16.7   16.7   -0.0   21.1   11.2   18.5   18.1   19.1


Mean int/sigma =    0.0    9.2    9.1   -0.1   10.0    6.1    9.8   10.1    9.9


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.992 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        46    74
 N I>3s   40     1
 <I>    37.0   0.0
 <I/s>  20.3   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.017      857        13.108 8.513 13.773  90.01 116.87 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.017      857        22.906 8.513 13.108  89.96 147.56 90.03
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.017      870        13.773 8.513 22.906  90.03 149.30 89.99
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.017      944        13.108 8.513 13.773  90.01 116.87 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.017      944        22.906 8.513 13.108  89.96 147.56 90.03
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.017      959        13.773 8.513 22.906  90.03 149.30 89.99

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.107980   8.513228  13.773241  90.0140 116.8676  89.9602
ZERR    4.00   0.000609   0.000371   0.000388   0.0077   0.0035   0.0036
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1918754-   177495      246      245      107    2.3    327694.40    45.71    0.013    0.013
    176398-    99028      217      216      107    2.0    131817.34    36.29    0.016    0.016
     98966-    59330      226      226      107    2.1     75770.99    30.05    0.020    0.020
     58925-    33961      200      197      107    1.8     44245.71    24.21    0.028    0.027
     33916-    21278      199      199      107    1.9     27219.76    19.50    0.032    0.033
     21170-    11885      184      184      107    1.7     15693.20    15.58    0.044    0.045
     11809-     5737      186      185      107    1.7      8324.57    11.10    0.053    0.052
      5705-     2285      215      212      107    2.0      3897.32     7.25    0.079    0.080
      2278-      312      211      211      107    2.0      1160.13     3.58    0.138    0.141
       285-     -338      168      168      115    1.5        80.49     0.43    0.633    0.792
-------------------------------------------------------------------------------------------
   1918754-     -338     2052     2043     1078    1.9     71232.10    20.44    0.018    0.018
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.68      196      195      107             1.8    190357.09    36.04    0.013    0.012     0.021
1.68-1.41      259      259      107             2.4    111782.31    26.34    0.018    0.019     0.026
1.41-1.26      262      262      107             2.4     96886.53    22.32    0.016    0.017     0.028
1.26-1.15      265      264      107             2.5     57972.79    18.75    0.021    0.022     0.035
1.15-1.06      223      223      107             2.1     53590.14    16.59    0.020    0.019     0.036
1.06-0.99      170      170      107             1.6     38671.50    14.72    0.024    0.025     0.040
0.99-0.94      164      164      107             1.5     39177.45    16.58    0.021    0.020     0.040
0.94-0.89      184      181      107             1.7     31705.71    15.70    0.022    0.023     0.041
0.89-0.85      170      167      107             1.6     28184.44    16.16    0.026    0.026     0.039
0.85-0.79      159      158      115             1.4     21338.33    16.80    0.028    0.027     0.041
------------------------------------------------------------------------------------------------------
 inf-0.79     2052     2043     1078             1.9     71232.10    20.44    0.018    0.018     0.029
 inf-0.84     1979     1971     1019             1.9     73005.56    20.53    0.018    0.018     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.68      195      175      107   61.1      1.8    190357.09    52.93    0.013    0.014
1.68-1.41      259      116      107   92.2      2.4    111782.31    46.74    0.018    0.016
1.41-1.26      262      116      107   92.2      2.4     96886.53    38.66    0.016    0.017
1.26-1.15      264      117      107   91.5      2.5     57972.79    33.00    0.021    0.022
1.15-1.06      223      139      107   77.0      2.1     53590.14    25.75    0.020    0.024
1.06-0.99      170      140      107   76.4      1.6     38671.50    19.50    0.024    0.030
0.99-0.94      164      143      107   74.8      1.5     39177.45    21.74    0.021    0.028
0.94-0.89      181      139      107   77.0      1.7     31705.71    21.36    0.022    0.029
0.89-0.85      167      158      107   67.7      1.6     28184.44    21.52    0.026    0.027
0.85-0.79      158      304      115   37.8      1.4     21338.33    20.91    0.028    0.027
--------------------------------------------------------------------------------------------
 inf-0.79     2043     1551     1078   69.5      1.9     71232.10    31.65    0.018    0.019
 inf-0.84     1971     1321     1019   77.1      1.9     73005.56    32.03    0.018    0.019
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.17394 8.58678 14.07089 90.24470 119.21865 89.34109
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:41:19 2024)
ID: 15908; threads 116; handles 6804; mem 847012.00 (6957484.00)kB; time: 12w 4d 20h 44m 27s

MEMORY INFO: Memory PF:20532.0, Ph:12228.0, V:6794.0;  
MEMORY INFO: Process info - Handles: 6805, Memory: PF:827.2,peak PF: 1472.8, WS: 619.3, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20535.0, Ph:12230.0, V:6796.0;  
MEMORY INFO: Process info - Handles: 6805, Memory: PF:829.0,peak PF: 1472.8, WS: 621.1, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:41:19 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000009    0.000013    0.000010 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000010    0.000008 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000012    0.000009 )
     13.06178 (    0.00090 )     8.54340 (    0.00061 )    14.10224 (    0.00106 )
     89.93928 (    0.00596 )   119.45447 (    0.00748 )    89.58629 (    0.00570 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:41:19 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000009    0.000013    0.000010 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000010    0.000008 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000012    0.000009 )
   M - matrix:
       0.018137   -0.000025    0.008262   (  0.000002    0.000002    0.000002 )
      -0.000025    0.032745   -0.000022   (  0.000002    0.000004    0.000002 )
       0.008262   -0.000022    0.015748   (  0.000002    0.000002    0.000002 )
    unit cell:
      13.0618(9)   8.5434(6) 14.1022(11)       
      89.939(6)  119.454(7)  89.586(6)   
      V = 1370.24(17) 
    unit cell:
      13.1096(11)   8.5044(4) 14.0895(14)       
      90.0        119.253(12) 90.0        
      V = 1370.50(19) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_101.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_101.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=105, end=154,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_105.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_105.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_105.rpb
PROFFITPEAK info: 262 peaks in the peak location table
UB fit with 135 obs out of 136 (total:136,skipped:0) (99.26%)
   UB - matrix:
       0.058376    0.089858    0.108882   (  0.000055    0.000133    0.000028 )
      -0.051598   -0.117952    0.047863   (  0.000058    0.000139    0.000029 )
       0.109636   -0.102282    0.039564   (  0.000064    0.000153    0.000032 )
   M - matrix:
       0.018090    0.000118    0.008224   (  0.000017    0.000023    0.000008 )
       0.000118    0.032449    0.000092   (  0.000023    0.000051    0.000018 )
       0.008224    0.000092    0.015711   (  0.000008    0.000018    0.000007 )
    unit cell:
      13.121(8)   8.552(5) 14.080(7)       
      90.11(4)  119.20(6)  90.19(5)  
      V = 1379(1) 
UB fit with 135 obs out of 136 (total:136,skipped:0) (99.26%)
   UB - matrix:
       0.058376    0.089858    0.108882   (  0.000055    0.000133    0.000028 )
      -0.051598   -0.117952    0.047863   (  0.000058    0.000139    0.000029 )
       0.109636   -0.102282    0.039564   (  0.000064    0.000153    0.000032 )
   M - matrix:
       0.018090    0.000118    0.008224   (  0.000017    0.000023    0.000008 )
       0.000118    0.032449    0.000092   (  0.000023    0.000051    0.000018 )
       0.008224    0.000092    0.015711   (  0.000008    0.000018    0.000007 )
    unit cell:
      13.121(8)   8.552(5) 14.080(7)       
      90.11(4)  119.20(6)  90.19(5)  
      V = 1379(1) 
OTKP changes: 78 1 1 1 
   No constraint
   UB - matrix:
       0.058275    0.090646    0.108806   (  0.000037    0.000088    0.000019 )
      -0.051974   -0.117554    0.048000   (  0.000049    0.000117    0.000025 )
       0.109899   -0.103501    0.040239   (  0.000054    0.000128    0.000027 )
   M - matrix:
       0.018175    0.000017    0.008268   (  0.000014    0.000018    0.000006 )
       0.000017    0.032748    0.000055   (  0.000018    0.000041    0.000013 )
       0.008268    0.000055    0.015762   (  0.000006    0.000013    0.000005 )
   Constraint
   UB - matrix:
       0.058275    0.090646    0.108806   (  0.000037    0.000088    0.000019 )
      -0.051974   -0.117554    0.048000   (  0.000049    0.000117    0.000025 )
       0.109899   -0.103501    0.040239   (  0.000054    0.000128    0.000027 )
   M - matrix:
       0.018205    0.000000    0.008278   (  0.000021    0.000000    0.000008 )
       0.000000    0.032847    0.000000   (  0.000000    0.000139    0.000000 )
       0.008278    0.000000    0.015756   (  0.000008    0.000000    0.000005 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
      13.096(7)   8.513(4) 14.063(5)       
      90.14(3)  119.24(5)  89.97(4)  
      V = 1368(1) 
    unit cell:
      13.096(10)   8.506(18) 14.077(5)       
      90.0       119.26(7)   90.0      
      V = 1368(3) 
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.058275    0.090646    0.108806   (  0.000037    0.000088    0.000019 )
      -0.051974   -0.117554    0.048000   (  0.000049    0.000117    0.000025 )
       0.109899   -0.103501    0.040239   (  0.000054    0.000128    0.000027 )
   M - matrix:
       0.018175    0.000017    0.008268   (  0.000014    0.000018    0.000006 )
       0.000017    0.032748    0.000055   (  0.000018    0.000041    0.000013 )
       0.008268    0.000055    0.015762   (  0.000006    0.000013    0.000005 )
    unit cell:
      13.096(7)   8.513(4) 14.063(5)       
      90.14(3)  119.24(5)  89.97(4)  
      V = 1368(1) 
OTKP changes: 78 1 1 1 
   No constraint
   UB - matrix:
       0.058275    0.090647    0.108806   (  0.000037    0.000088    0.000019 )
      -0.051974   -0.117553    0.048000   (  0.000049    0.000117    0.000025 )
       0.109900   -0.103503    0.040240   (  0.000054    0.000128    0.000027 )
   M - matrix:
       0.018175    0.000017    0.008268   (  0.000014    0.000018    0.000006 )
       0.000017    0.032749    0.000055   (  0.000018    0.000041    0.000013 )
       0.008268    0.000055    0.015762   (  0.000006    0.000013    0.000005 )
   Constraint
   UB - matrix:
       0.058275    0.090647    0.108806   (  0.000037    0.000088    0.000019 )
      -0.051974   -0.117553    0.048000   (  0.000049    0.000117    0.000025 )
       0.109900   -0.103503    0.040240   (  0.000054    0.000128    0.000027 )
   M - matrix:
       0.018205    0.000000    0.008278   (  0.000021    0.000000    0.000008 )
       0.000000    0.032846    0.000000   (  0.000000    0.000139    0.000000 )
       0.008278    0.000000    0.015756   (  0.000008    0.000000    0.000005 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
      13.096(7)   8.513(4) 14.063(5)       
      90.14(3)  119.24(5)  89.97(4)  
      V = 1368(1) 
    unit cell:
      13.096(10)   8.506(18) 14.077(5)       
      90.0       119.26(7)   90.0      
      V = 1368(3) 
136 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.699)
HKL list info: 1147 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058275    0.090647    0.108806   (  0.000037    0.000088    0.000019 )
      -0.051974   -0.117553    0.048000   (  0.000049    0.000117    0.000025 )
       0.109900   -0.103503    0.040240   (  0.000054    0.000128    0.000027 )
   M - matrix:
       0.018175    0.000017    0.008268   (  0.000014    0.000018    0.000006 )
       0.000017    0.032749    0.000055   (  0.000018    0.000041    0.000013 )
       0.008268    0.000055    0.015762   (  0.000006    0.000013    0.000005 )
   Constraint
   UB - matrix:
       0.058275    0.090647    0.108806   (  0.000037    0.000088    0.000019 )
      -0.051974   -0.117553    0.048000   (  0.000049    0.000117    0.000025 )
       0.109900   -0.103503    0.040240   (  0.000054    0.000128    0.000027 )
   M - matrix:
       0.018205    0.000000    0.008278   (  0.000021    0.000000    0.000008 )
       0.000000    0.032846    0.000000   (  0.000000    0.000139    0.000000 )
       0.008278    0.000000    0.015756   (  0.000008    0.000000    0.000005 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
      13.096(7)   8.513(4) 14.063(5)       
      90.14(3)  119.24(5)  89.97(4)  
      V = 1368(1) 
    unit cell:
      13.096(10)   8.506(18) 14.077(5)       
      90.0       119.26(7)   90.0      
      V = 1368(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=105, end=154,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_105.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_105.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_105.rpb
31 of 272 peaks identified as outliers and rejected
241 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
241 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7.tabbin file
241 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.34  |        24    |    1.098 ( 0.093)   |    0.767 ( 0.129)   |    0.583 ( 0.214)   |
  1.34- 1.23  |        24    |    1.108 ( 0.189)   |    0.752 ( 0.130)   |    0.633 ( 0.231)   |
  1.23- 1.16  |        24    |    1.135 ( 0.186)   |    0.853 ( 0.148)   |    0.522 ( 0.175)   |
  1.16- 1.07  |        24    |    1.123 ( 0.220)   |    0.848 ( 0.156)   |    0.635 ( 0.146)   |
  1.07- 1.03  |        24    |    1.071 ( 0.194)   |    0.932 ( 0.176)   |    0.666 ( 0.173)   |
  1.03- 0.98  |        24    |    1.126 ( 0.176)   |    0.974 ( 0.201)   |    0.639 ( 0.256)   |
  0.98- 0.92  |        24    |    1.151 ( 0.150)   |    1.196 ( 0.177)   |    0.799 ( 0.417)   |
  0.92- 0.89  |        24    |    1.133 ( 0.169)   |    1.146 ( 0.208)   |    0.825 ( 0.203)   |
  0.88- 0.84  |        24    |    1.137 ( 0.166)   |    1.217 ( 0.210)   |    0.850 ( 0.232)   |
  0.84- 0.79  |        25    |    1.189 ( 0.144)   |    0.994 ( 0.235)   |    0.986 ( 0.281)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.79  |       241    |    1.127 ( 0.174)   |    0.968 ( 0.242)   |    0.715 ( 0.280)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
UB fit with 241 obs out of 241 (total:241,skipped:0) (100.00%)
   UB - matrix:
       0.058316    0.090496    0.108770   (  0.000011    0.000026    0.000006 )
      -0.051907   -0.117509    0.048045   (  0.000013    0.000033    0.000007 )
       0.109892   -0.103789    0.040178   (  0.000013    0.000031    0.000007 )
   M - matrix:
       0.018171   -0.000029    0.008264   (  0.000003    0.000005    0.000002 )
      -0.000029    0.032770    0.000028   (  0.000005    0.000011    0.000004 )
       0.008264    0.000028    0.015754   (  0.000002    0.000004    0.000001 )
    unit cell:
      13.0972(18)   8.5102(11) 14.0664(15)       
      90.117(9)   119.240(13)  89.884(11)  
      V = 1368.1(3) 
OTKP changes: 241 1 1 1 
OTKP changes: 241 1 1 1 
OTKP changes: 241 1 1 1 
OTKP changes: 241 1 1 1 
OTKP changes: 241 1 1 1 
   No constraint
   UB - matrix:
       0.058315    0.090472    0.108792   (  0.000010    0.000025    0.000005 )
      -0.051907   -0.117568    0.048017   (  0.000013    0.000032    0.000007 )
       0.109893   -0.103746    0.040154   (  0.000013    0.000032    0.000007 )
   M - matrix:
       0.018171   -0.000022    0.008264   (  0.000003    0.000005    0.000002 )
      -0.000022    0.032771    0.000032   (  0.000005    0.000011    0.000004 )
       0.008264    0.000032    0.015754   (  0.000002    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.058315    0.090472    0.108792   (  0.000010    0.000025    0.000005 )
      -0.051907   -0.117568    0.048017   (  0.000013    0.000032    0.000007 )
       0.109893   -0.103746    0.040154   (  0.000013    0.000032    0.000007 )
   M - matrix:
       0.018181    0.000000    0.008271   (  0.000005    0.000000    0.000002 )
       0.000000    0.032670    0.000000   (  0.000000    0.000041    0.000000 )
       0.008271    0.000000    0.015758   (  0.000002    0.000000    0.000002 )
UB fit with 241 obs out of 241 (total:241,skipped:0) (100.00%)
    unit cell:
      13.0972(18)   8.5101(11) 14.0664(15)       
      90.121(9)   119.239(13)  89.895(11)  
      V = 1368.1(3) 
    unit cell:
      13.090(3)   8.520(5)  14.0600(14)       
      90.0      119.252(19) 90.0        
      V = 1368.1(9) 

*** 3D peak analysis started - run 7 (2nd cycle) ***
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.699)
HKL list info: 1147 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058315    0.090472    0.108792   (  0.000010    0.000025    0.000005 )
      -0.051907   -0.117568    0.048017   (  0.000013    0.000032    0.000007 )
       0.109893   -0.103746    0.040154   (  0.000013    0.000032    0.000007 )
   M - matrix:
       0.018171   -0.000022    0.008264   (  0.000003    0.000005    0.000002 )
      -0.000022    0.032771    0.000032   (  0.000005    0.000011    0.000004 )
       0.008264    0.000032    0.015754   (  0.000002    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.058315    0.090472    0.108792   (  0.000010    0.000025    0.000005 )
      -0.051907   -0.117568    0.048017   (  0.000013    0.000032    0.000007 )
       0.109893   -0.103746    0.040154   (  0.000013    0.000032    0.000007 )
   M - matrix:
       0.018181    0.000000    0.008271   (  0.000005    0.000000    0.000002 )
       0.000000    0.032670    0.000000   (  0.000000    0.000041    0.000000 )
       0.008271    0.000000    0.015758   (  0.000002    0.000000    0.000002 )
UB fit with 241 obs out of 241 (total:241,skipped:0) (100.00%)
    unit cell:
      13.0972(18)   8.5101(11) 14.0664(15)       
      90.121(9)   119.239(13)  89.895(11)  
      V = 1368.1(3) 
    unit cell:
      13.090(3)   8.520(5)  14.0600(14)       
      90.0      119.252(19) 90.0        
      V = 1368.1(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 241 obs out of 241 (total:241,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=105, end=154,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_105.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_105.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_105.rpb
38 of 272 peaks identified as outliers and rejected
234 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
234 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7.tabbin file
234 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.7  |       161    |    1.118 ( 0.165)   |    1.007 ( 0.234)   |    0.681 ( 0.277)   |
 10.8-13.3  |       161    |    1.099 ( 0.180)   |    0.962 ( 0.224)   |    0.662 ( 0.267)   |
 13.3-16.8  |       161    |    1.107 ( 0.183)   |    0.958 ( 0.236)   |    0.689 ( 0.297)   |
 16.8-20.0  |       161    |    1.099 ( 0.166)   |    0.960 ( 0.249)   |    0.697 ( 0.273)   |
 20.1-22.2  |       161    |    1.116 ( 0.182)   |    0.907 ( 0.216)   |    0.661 ( 0.252)   |
 22.2-24.5  |       161    |    1.126 ( 0.185)   |    0.955 ( 0.214)   |    0.644 ( 0.243)   |
 24.6-27.9  |       161    |    1.130 ( 0.182)   |    0.926 ( 0.188)   |    0.619 ( 0.271)   |
 27.9-32.7  |       161    |    1.148 ( 0.220)   |    0.884 ( 0.206)   |    0.661 ( 0.260)   |
 32.7-34.8  |       161    |    1.128 ( 0.194)   |    0.854 ( 0.204)   |    0.625 ( 0.220)   |
 34.9-44.0  |       163    |    1.127 ( 0.224)   |    0.825 ( 0.196)   |    0.586 ( 0.206)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      1612    |    1.120 ( 0.190)   |    0.924 ( 0.224)   |    0.652 ( 0.260)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0009 b=0.98
 e2 dimension: a=-0.0055 b=1.12
 e3 dimension: a=-0.0041 b=1.09

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:        85
Maximum peak integral for reflections I/sig<=    100 - raw:      7972 lp-corr:     12656
Maximum peak integral for reflections I/sig<=  10000 - raw:     15633 lp-corr:     20696
PROFFITPEAK - Finished at Mon Feb 19 09:41:25 2024
PROFFITMAIN - Started at Mon Feb 19 09:41:25 2024
OTKP changes: 1608 4 4 4 
OTKP changes: 1608 4 4 4 
   No constraint
   UB - matrix:
       0.058603    0.090062    0.108895   (  0.000006    0.000009    0.000006 )
      -0.051860   -0.117715    0.048154   (  0.000006    0.000009    0.000005 )
       0.109842   -0.103762    0.040096   (  0.000007    0.000010    0.000006 )
   M - matrix:
       0.018189   -0.000015    0.008289   (  0.000002    0.000002    0.000001 )
      -0.000015    0.032735   -0.000022   (  0.000002    0.000003    0.000002 )
       0.008289   -0.000022    0.015785   (  0.000001    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.058603    0.090062    0.108895   (  0.000006    0.000009    0.000006 )
      -0.051860   -0.117715    0.048154   (  0.000006    0.000009    0.000005 )
       0.109842   -0.103762    0.040096   (  0.000007    0.000010    0.000006 )
   M - matrix:
       0.018183    0.000000    0.008270   (  0.000001    0.000000    0.000001 )
       0.000000    0.032753    0.000000   (  0.000000    0.000002    0.000000 )
       0.008270    0.000000    0.015760   (  0.000001    0.000000    0.000001 )
UB fit with 1612 obs out of 1612 (total:1612,skipped:0) (100.00%)
    unit cell:
      13.0967(7)   8.5148(4) 14.0589(7)       
      89.957(4)  119.286(5)  89.990(4)  
      V = 1367.42(12) 
    unit cell:
      13.0923(7)   8.5118(3) 14.0629(7)       
      90.0       119.244(6)  90.0       
      V = 1367.42(10) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed

*** 3D integration started - run 7 (iprocessrunproffitmain) ***

Discarded reflections (start of 7, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     74.68 ph=     11.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
UB fit with 234 obs out of 234 (total:234,skipped:0) (100.00%)
   UB - matrix:
       0.058302    0.090542    0.108748   (  0.000011    0.000027    0.000006 )
      -0.051967   -0.117623    0.048084   (  0.000015    0.000035    0.000008 )
       0.109914   -0.103840    0.040284   (  0.000013    0.000031    0.000007 )
   M - matrix:
       0.018181   -0.000022    0.008269   (  0.000003    0.000005    0.000002 )
      -0.000022    0.032816    0.000007   (  0.000005    0.000012    0.000004 )
       0.008269    0.000007    0.015761   (  0.000002    0.000004    0.000002 )
    unit cell:
      13.0941(18)   8.5043(11) 14.0634(16)       
      90.051(10)  119.242(13)  89.930(11)  
      V = 1366.5(3) 
OTKP changes: 234 1 1 1 
OTKP changes: 234 1 1 1 
OTKP changes: 234 1 1 1 
OTKP changes: 234 1 1 1 
OTKP changes: 234 1 1 1 
   No constraint
   UB - matrix:
       0.058301    0.090522    0.108768   (  0.000011    0.000025    0.000005 )
      -0.051966   -0.117681    0.048058   (  0.000014    0.000034    0.000007 )
       0.109916   -0.103799    0.040261   (  0.000014    0.000032    0.000007 )
   M - matrix:
       0.018181   -0.000016    0.008269   (  0.000004    0.000005    0.000002 )
      -0.000016    0.032817    0.000011   (  0.000005    0.000011    0.000004 )
       0.008269    0.000011    0.015761   (  0.000002    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.058301    0.090522    0.108768   (  0.000011    0.000025    0.000005 )
      -0.051966   -0.117681    0.048058   (  0.000014    0.000034    0.000007 )
       0.109916   -0.103799    0.040261   (  0.000014    0.000032    0.000007 )
   M - matrix:
       0.018190    0.000000    0.008275   (  0.000004    0.000000    0.000002 )
       0.000000    0.032700    0.000000   (  0.000000    0.000028    0.000000 )
       0.008275    0.000000    0.015766   (  0.000002    0.000000    0.000001 )
UB fit with 234 obs out of 234 (total:234,skipped:0) (100.00%)
    unit cell:
      13.0941(19)   8.5041(11) 14.0634(16)       
      90.054(10)  119.242(13)  89.940(11)  
      V = 1366.4(3) 
    unit cell:
      13.085(2)   8.515(4)  14.0557(10)       
      90.0      119.251(14) 90.0        
      V = 1366.4(6) 
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
HKL list info: 1118 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058301    0.090522    0.108768   (  0.000011    0.000025    0.000005 )
      -0.051966   -0.117681    0.048058   (  0.000014    0.000034    0.000007 )
       0.109916   -0.103799    0.040261   (  0.000014    0.000032    0.000007 )
   M - matrix:
       0.018181   -0.000016    0.008269   (  0.000004    0.000005    0.000002 )
      -0.000016    0.032817    0.000011   (  0.000005    0.000011    0.000004 )
       0.008269    0.000011    0.015761   (  0.000002    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.058301    0.090522    0.108768   (  0.000011    0.000025    0.000005 )
      -0.051966   -0.117681    0.048058   (  0.000014    0.000034    0.000007 )
       0.109916   -0.103799    0.040261   (  0.000014    0.000032    0.000007 )
   M - matrix:
       0.018190    0.000000    0.008275   (  0.000004    0.000000    0.000002 )
       0.000000    0.032700    0.000000   (  0.000000    0.000028    0.000000 )
       0.008275    0.000000    0.015766   (  0.000002    0.000000    0.000001 )
UB fit with 234 obs out of 234 (total:234,skipped:0) (100.00%)
    unit cell:
      13.0941(19)   8.5041(11) 14.0634(16)       
      90.054(10)  119.242(13)  89.940(11)  
      V = 1366.4(3) 
    unit cell:
      13.085(2)   8.515(4)  14.0557(10)       
      90.0      119.251(14) 90.0        
      V = 1366.4(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 234 obs out of 234 (total:234,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 7) *******
   No constraint
   UB - matrix:
       0.058301    0.090522    0.108768   (  0.000011    0.000025    0.000005 )
      -0.051966   -0.117681    0.048058   (  0.000014    0.000034    0.000007 )
       0.109916   -0.103799    0.040261   (  0.000014    0.000032    0.000007 )
   M - matrix:
       0.018181   -0.000016    0.008269   (  0.000004    0.000005    0.000002 )
      -0.000016    0.032817    0.000011   (  0.000005    0.000011    0.000004 )
       0.008269    0.000011    0.015761   (  0.000002    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.058301    0.090522    0.108768   (  0.000011    0.000025    0.000005 )
      -0.051966   -0.117681    0.048058   (  0.000014    0.000034    0.000007 )
       0.109916   -0.103799    0.040261   (  0.000014    0.000032    0.000007 )
   M - matrix:
       0.018190    0.000000    0.008275   (  0.000004    0.000000    0.000002 )
       0.000000    0.032700    0.000000   (  0.000000    0.000028    0.000000 )
       0.008275    0.000000    0.015766   (  0.000002    0.000000    0.000001 )
UB fit with 234 obs out of 234 (total:234,skipped:0) (100.00%)
    unit cell:
      13.0941(19)   8.5041(11) 14.0634(16)       
      90.054(10)  119.242(13)  89.940(11)  
      V = 1366.4(3) 
    unit cell:
      13.085(2)   8.515(4)  14.0557(10)       
      90.0      119.251(14) 90.0        
      V = 1366.4(6) 
*** End best per run unit cell (run 7) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     74.68 ph=     11.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=154, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=105, end=154,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_105.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_7_105.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_7_105.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 7: 28 0
Discarded reflections (end of 7, iprocessrunproffitmain):
 28 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 7 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058393    0.089893    0.108826   (  0.000008    0.000012    0.000008 )
      -0.051891   -0.117883    0.047989   (  0.000007    0.000010    0.000006 )
       0.109722   -0.103837    0.040111   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018141   -0.000027    0.008265   (  0.000002    0.000002    0.000001 )
      -0.000027    0.032759   -0.000039   (  0.000002    0.000004    0.000002 )
       0.008265   -0.000039    0.015755   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058393    0.089893    0.108826   (  0.000008    0.000012    0.000008 )
      -0.051891   -0.117883    0.047989   (  0.000007    0.000010    0.000006 )
       0.109722   -0.103837    0.040111   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018134    0.000000    0.008249   (  0.000002    0.000000    0.000002 )
       0.000000    0.032792    0.000000   (  0.000000    0.000004    0.000000 )
       0.008249    0.000000    0.015738   (  0.000002    0.000000    0.000002 )
UB fit with 1612 obs out of 1612 (total:1612,skipped:0) (100.00%)
    unit cell:
      13.1118(8)   8.5116(5) 14.0698(9)       
      89.921(5)  119.269(7)  89.983(5)  
      V = 1369.77(15) 
    unit cell:
      13.1099(11)   8.5078(5) 14.0727(11)       
      90.0        119.229(11) 90.0        
      V = 1369.77(18) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 28 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 95 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
4769 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:41:26 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
27 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=112781.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=4.0000 max=73.0000
PROFFIT INFO: background sum sig2: min=89.0000 max=517.0000
PROFFIT INFO: num of signal pixels: min=89 max=633
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=30.1309 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=338.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1451    2453    2587    2640    2702    2957    3390    3973    4553    4717    4742
Percent     30.6    51.7    54.6    55.7    57.0    62.4    71.5    83.8    96.0    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4769    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4769    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    107432           474        246081.71          68.94     100.00
    107408-     39093           474         68103.21          34.61     100.00
     39067-     12688           474         24024.75          20.23     100.00
     12662-      2803           474          6888.65          10.42     100.00
      2793-       141           474           903.76           2.87      43.46
       140-        66           474            86.32           0.51       0.00
        66-       -25           474            45.54           0.33       0.00
       -25-       -62           474           -50.40          -0.43       0.00
       -62-       -77           474           -69.94          -0.50       0.00
       -77-      -611           476          -135.37          -1.09       0.00
------------------------------------------------------------------------------------
   1920016-      -611          4742         34573.18          13.58      44.33
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.61           474         88787.35          32.16       44.73
      1.61-      1.40           474         56521.58          18.50       46.41
      1.40-      1.28           474         50108.54          14.59       41.77
      1.28-      1.19           474         36391.39          12.78       45.36
      1.19-      1.11           474         25073.78           9.54       40.08
      1.11-      1.03           474         22179.21           9.86       51.05
      1.03-      0.96           474         23079.46           9.54       40.08
      0.96-      0.91           474         19226.71          10.07       46.84
      0.91-      0.86           474         11758.74           8.08       41.56
      0.86-      0.79           476         12697.34          10.71       45.38
------------------------------------------------------------------------------------
     11.43-      0.79          4742         34573.18          13.58       44.33
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:41:26 2024
Sorting 4742 observations
607 unique observations with >     7.00 F2/sig(F2)
4742 observations in 7 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
Total number of frames 983
Maximum number of 607 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
4742 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
Total number of frames 496
Frame #187 of 496 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
1855 observations >     7.00 F2/sig(F2)
1855 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
Total number of frames 496
Frame #16 of 496 skipped from refinement
Frame #77 of 496 skipped from refinement
Frame #85 of 496 skipped from refinement
Frame #171 of 496 skipped from refinement
Frame #179 of 496 skipped from refinement
Frame #187 of 496 skipped from refinement
Frame #200 of 496 skipped from refinement
Frame #210 of 496 skipped from refinement
Frame #214 of 496 skipped from refinement
Frame #218 of 496 skipped from refinement
Frame #220 of 496 skipped from refinement
Frame #230 of 496 skipped from refinement
Frame #251 of 496 skipped from refinement
Frame #276 of 496 skipped from refinement
Frame #290 of 496 skipped from refinement
Frame #296 of 496 skipped from refinement
Frame #427 of 496 skipped from refinement
Frame #436 of 496 skipped from refinement
Frame #439 of 496 skipped from refinement
Frame #454 of 496 skipped from refinement
Frame #463 of 496 skipped from refinement
Frame #470 of 496 skipped from refinement
Frame #484 of 496 skipped from refinement
Frame #490 of 496 skipped from refinement
24 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 1855 removed 295 = 1560, unique = 607)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
1560 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
Total number of frames 496
Frame #9 of 496 skipped from refinement
Frame #16 of 496 skipped from refinement
Frame #33 of 496 skipped from refinement
Frame #37 of 496 skipped from refinement
Frame #46 of 496 skipped from refinement
Frame #73 of 496 skipped from refinement
Frame #77 of 496 skipped from refinement
Frame #85 of 496 skipped from refinement
Frame #171 of 496 skipped from refinement
Frame #179 of 496 skipped from refinement
Frame #187 of 496 skipped from refinement
Frame #200 of 496 skipped from refinement
Frame #210 of 496 skipped from refinement
Frame #214 of 496 skipped from refinement
Frame #218 of 496 skipped from refinement
Frame #220 of 496 skipped from refinement
Frame #230 of 496 skipped from refinement
Frame #251 of 496 skipped from refinement
Frame #276 of 496 skipped from refinement
Frame #290 of 496 skipped from refinement
Frame #296 of 496 skipped from refinement
Frame #353 of 496 skipped from refinement
Frame #357 of 496 skipped from refinement
Frame #363 of 496 skipped from refinement
Frame #410 of 496 skipped from refinement
Frame #427 of 496 skipped from refinement
Frame #436 of 496 skipped from refinement
Frame #439 of 496 skipped from refinement
Frame #454 of 496 skipped from refinement
Frame #463 of 496 skipped from refinement
Frame #470 of 496 skipped from refinement
Frame #484 of 496 skipped from refinement
Frame #490 of 496 skipped from refinement
33 frames need to be skipped from refinement, because of missing redundant and/or observable data
607 unique data precomputed (should be 607)
607 unique data with 1560 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 1560 removed 0 = 1560, unique = 607)
607 unique data precomputed (should be 607)
607 unique data with 1560 observations
RMS deviation of equivalent data = 0.03850
Rint = 0.03284
0 observations identified as outliers and rejected
1256 observations used for refinement and 304 observations used for validation
 Test data:	Rint=   0.03677,  wR=   0.04482
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02697,  wR=   0.03224,  Acormin=0.955,  Acormax=1.048, Acor_av=0.998
 Test data:	Rint=   0.03096,  wR=   0.03978
 F test:    Probability=0.983, F=     1.372
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02683,  wR=   0.03211,  Acormin=0.953,  Acormax=1.043, Acor_av=0.994
 Test data:	Rint=   0.03075,  wR=   0.03964
 F test:    Probability=0.000, F=     0.997
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02549,  wR=   0.03062,  Acormin=0.949,  Acormax=1.045, Acor_av=0.997
 Test data:	Rint=   0.02918,  wR=   0.03790
 F test:    Probability=0.668, F=     1.068
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02542,  wR=   0.03058,  Acormin=0.947,  Acormax=1.040, Acor_av=0.995
 Test data:	Rint=   0.02915,  wR=   0.03783
 F test:    Probability=0.629, F=     1.052
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02341,  wR=   0.02861,  Acormin=0.938,  Acormax=1.087, Acor_av=0.997
 Test data:	Rint=   0.02780,  wR=   0.03638
 F test:    Probability=0.746, F=     1.108
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02462,  wR=   0.02940,  Acormin=0.947,  Acormax=1.062, Acor_av=0.997
 Test data:	Rint=   0.02762,  wR=   0.03663
 F test:    Probability=0.732, F=     1.101
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02450,  wR=   0.02932,  Acormin=0.942,  Acormax=1.064, Acor_av=0.995
 Test data:	Rint=   0.02767,  wR=   0.03657
 F test:    Probability=0.679, F=     1.076
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02303,  wR=   0.02804,  Acormin=0.939,  Acormax=1.079, Acor_av=0.997
 Test data:	Rint=   0.02708,  wR=   0.03620
 F test:    Probability=0.668, F=     1.072
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02252,  wR=   0.02757,  Acormin=0.925,  Acormax=1.085, Acor_av=0.997
 Test data:	Rint=   0.02718,  wR=   0.03647
 F test:    Probability=0.000, F=     0.984
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02325,  wR=   0.02813,  Acormin=0.936,  Acormax=1.067, Acor_av=0.997
 Test data:	Rint=   0.02742,  wR=   0.03625
 F test:    Probability=0.000, F=     0.995
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02325,  wR=   0.02815,  Acormin=0.933,  Acormax=1.066, Acor_av=0.996
 Test data:	Rint=   0.02741,  wR=   0.03625
 F test:    Probability=0.000, F=     0.975
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02228,  wR=   0.02735,  Acormin=0.935,  Acormax=1.080, Acor_av=0.997
 Test data:	Rint=   0.02742,  wR=   0.03671
 F test:    Probability=0.000, F=     0.924
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02175,  wR=   0.02668,  Acormin=0.919,  Acormax=1.077, Acor_av=0.997
 Test data:	Rint=   0.02781,  wR=   0.03707
 F test:    Probability=0.000, F=     0.822
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02161,  wR=   0.02631,  Acormin=0.904,  Acormax=1.087, Acor_av=0.997
 Test data:	Rint=   0.02802,  wR=   0.03746
 F test:    Probability=0.000, F=     0.706

Final absorption model (ne=2, no=0):
   Rint=   0.03096, Acormin=0.955, Acormax=1.048, Acor_av=0.998

Combined refinement in use
Rint:    0.03395
There are 463 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 467 pars with 109278 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03850
Using Levenberg-Marquardt:    0.00010
New wR=   0.02326
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01878
Rint for all data:        0.03395 with corrections    0.01993
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02326
Using Levenberg-Marquardt:    0.00001
New wR=   0.02303
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01842
Rint for all data:        0.03395 with corrections    0.01957
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02303
Using Levenberg-Marquardt:    0.00000
New wR=   0.02294
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01828
Rint for all data:        0.03395 with corrections    0.01943
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02294
Using Levenberg-Marquardt:    0.00000
New wR=   0.02289
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01818
Rint for all data:        0.03395 with corrections    0.01933
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02289
Using Levenberg-Marquardt:    0.00000
New wR=   0.02286
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01811
Rint for all data:        0.03395 with corrections    0.01926
0 observations identified as outliers and rejected
Final wR=   0.02286
Final frame scales: Min=  0.8850 Max=  1.0713
Final absorption correction factors: Amin=  0.9704 Amax=  1.0301
PROFFIT INFO: Inet (after scale3 abspack): min=-580.7204 max=1918866.6250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=31.0649 max=7455.6074

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/7 frame:1/202
4742 reflections read from tmp file
830 reflections are rejected (10 as outliers, 820 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0   1064    213    183     67     13

Initial Chi^2=   0.32350
Cycle 1, Chi^2=   0.95451
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.04421*<F2>)^2
Cycle 2, Chi^2=   0.99694
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.03789*<F2>)^2
Cycle 3, Chi^2=   0.99922
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03498*<F2>)^2
Cycle 4, Chi^2=   0.99987
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03338*<F2>)^2
Cycle 5, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03247*<F2>)^2
Cycle 6, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03196*<F2>)^2
Cycle 7, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03166*<F2>)^2
Cycle 8, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03149*<F2>)^2
Cycle 9, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03139*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03139*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1918867-    107602           474        245029.53          29.86     100.00
    107242-     38272           474         68039.50          26.59     100.00
     38271-     12662           474         24027.07          21.32     100.00
     12650-      2791           474          6907.12          13.49     100.00
      2786-       141           474           904.31           4.14      54.22
       140-        65           474            86.69           0.71       0.00
        65-       -25           474            45.38           0.46       0.00
       -25-       -62           474           -50.00          -0.49       0.00
       -62-       -77           474           -69.69          -0.54       0.00
       -77-      -581           476          -134.32          -0.98       0.00
------------------------------------------------------------------------------------
   1918867-      -581          4742         34463.96           9.45      45.40
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.61           474         88390.89          12.39       44.94
      1.61-      1.40           474         56443.37          11.09       46.62
      1.40-      1.28           474         49899.83           9.44       42.41
      1.28-      1.19           474         36255.35           9.78       46.84
      1.19-      1.11           474         24993.86           8.15       42.41
      1.11-      1.03           474         22290.69           9.40       52.53
      1.03-      0.96           474         22774.66           8.24       41.56
      0.96-      0.91           474         19197.92           8.99       47.68
      0.91-      0.86           474         11822.31           7.65       42.83
      0.86-      0.79           476         12662.71           9.39       46.22
------------------------------------------------------------------------------------
     11.43-      0.79          4742         34463.96           9.45       45.40
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     11.43-      1.61           474         88390.89          12.39       44.94
     11.43-      1.40           948         72417.13          11.74       45.78
     11.43-      1.28          1422         64911.37          10.97       44.66
     11.43-      1.19          1896         57747.36          10.68       45.20
     11.43-      1.11          2370         51196.66          10.17       44.64
     11.43-      1.03          2844         46379.00          10.04       45.96
     11.43-      0.96          3318         43006.95           9.78       45.33
     11.43-      0.91          3792         40030.82           9.69       45.62
     11.43-      0.86          4266         36896.54           9.46       45.31
     11.43-      0.79          4742         34463.96           9.45       45.40
------------------------------------------------------------------------------------
     11.43-      0.79          4742         34463.96           9.45       45.40
 
Scale applied to data: s=0.521140 (maximum obs:1918866.625,used system gain:1.0)!

Without outlier rejection...
Rint      0.020; Rsigma      0.038:  data 4742  -> merged 2363
With outlier rejection (X-ray)...
Rint      0.019; Rsigma      0.038:  data 4722  -> merged 2363
Rejected total: 20, method kkm 18, method Blessing 2

Completeness
direct cell (a, b, c) = (13.110, 8.508, 14.073), (alpha, beta, gamma) = (90.000, 119.229, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.792104, 11.440658


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.06 -    1.86      140      263     1.66    53.23      232
   1.86 -    1.45      236      263     2.27    89.73      536
   1.45 -    1.27      257      263     2.82    97.72      724
   1.26 -    1.15      254      263     2.57    96.58      653
   1.15 -    1.06      224      263     2.21    85.17      496
   1.06 -    1.00      234      263     1.68    88.97      392
   1.00 -    0.95      222      263     1.64    84.41      363
   0.95 -    0.90      226      263     1.77    85.93      401
   0.90 -    0.87      206      263     1.81    78.33      373
   0.87 -    0.84      202      268     1.64    75.37      332
 ---------------------------------------------------------------
  14.06 -    0.84     2201     2635     2.05    83.53     4502
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:41:27 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.111783   8.511629  14.069807  89.9214 119.2687  89.9831 

    4722 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.44



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2365   2368   2349   2348   3541   3144   3148   4722


N (int>3sigma) =      0   1038   1038      0   1009   1038   1405   1429   2135


Mean intensity =    0.0   19.7   19.7   -0.0   15.8   13.2   17.3   17.9   18.0


Mean int/sigma =    0.0    9.5    9.5   -0.1    8.8    6.3    9.3    9.5    9.4

Lattice type: C chosen          Volume:      1369.76

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.815    7.817   12.988  101.45   99.01  114.02 

Niggli form:     a.a =    61.075      b.b =    61.108      c.c =   168.677
                 b.c =   -20.147      a.c =   -15.896      a.b =   -24.868 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.173    MONOCLINIC C-lattice R(int) = 0.018 [  1188] Vol =   1369.8
Cell:   13.112   8.512  14.070   89.92  119.27   89.98    Volume:      1369.76
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   674] Vol =    684.9
Cell:    7.815   7.817  12.988  101.45   99.01  114.02    Volume:       684.88
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2365   2368   2349   2348   3541   3144   3148   4722


N (int>3sigma) =      0   1038   1038      0   1009   1038   1405   1429   2135


Mean intensity =    0.0   19.7   19.7   -0.0   15.8   13.2   17.3   17.9   18.0


Mean int/sigma =    0.0    9.5    9.5   -0.1    8.8    6.3    9.3    9.5    9.4


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.995 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        53    97
 N I>3s   45     1
 <I>    32.7   0.0
 <I/s>  18.9   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.018     1038        13.112 8.512 14.070  89.92 119.27 89.98
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1038        23.458 8.512 13.112  89.98 148.45 89.96
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.018     1055        14.070 8.512 23.458  89.96 150.82 90.08
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.018     1166        13.112 8.512 14.070  89.92 119.27 89.98
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.018     1166        23.458 8.512 13.112  89.98 148.45 89.96
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.018     1188        14.070 8.512 23.458  89.96 150.82 90.08

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.111783   8.511629  14.069807  89.9214 119.2687  89.9831
ZERR    4.00   0.000829   0.000540   0.000896   0.0052   0.0066   0.0051
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1903126-    97612      524      524      236    2.2    231437.22    29.69    0.015    0.015
     97541-    33470      500      498      236    2.1     59699.05    25.98    0.023    0.024
     33156-    11179      463      460      236    1.9     20467.09    20.29    0.038    0.039
     11154-     2068      473      462      236    2.0      5595.24    12.36    0.058    0.060
      2041-       97      452      449      236    1.9       600.54     3.10    0.195    0.214
        96-       43      414      413      236    1.8        66.12     0.55    0.577    0.773
        43-        0      520      520      236    2.2        18.75     0.17    0.948    4.119
         0-      -46      555      555      236    2.4       -22.08    -0.20    0.890    3.122
       -46-      -77      418      418      236    1.8       -63.30    -0.53    0.310    0.335
       -77-     -581      423      423      239    1.8      -121.75    -0.85    0.373    0.380
-------------------------------------------------------------------------------------------
   1903126-     -581     4742     4722     2363    2.0     34565.77     9.44    0.019    0.020
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.63      437      435      236             1.8     91545.48    12.67    0.013    0.013     0.033
1.63-1.37      609      607      236             2.6     61958.93    11.18    0.018    0.019     0.035
1.37-1.23      643      639      236             2.7     40304.60     9.34    0.018    0.020     0.037
1.22-1.13      609      603      236             2.6     28720.92     8.83    0.022    0.023     0.040
1.13-1.04      496      493      236             2.1     20059.73     8.71    0.024    0.025     0.045
1.04-0.98      380      380      236             1.6     21587.67     7.64    0.030    0.029     0.042
0.98-0.93      385      385      236             1.6     21434.97     9.31    0.020    0.021     0.043
0.93-0.89      427      425      236             1.8     16161.49     8.41    0.024    0.025     0.044
0.89-0.85      406      406      236             1.7     13430.26     8.13    0.028    0.029     0.044
0.85-0.79      350      349      239             1.5     11599.80     9.50    0.030    0.032     0.044
------------------------------------------------------------------------------------------------------
 inf-0.79     4742     4722     2363             2.0     34565.77     9.44    0.019    0.020     0.038
 inf-0.84     4521     4502     2201             2.0     35769.14     9.49    0.019    0.020     0.038
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.63      435      377      236   62.6      1.8     91545.48    18.76    0.013    0.023
1.63-1.37      607      247      236   95.5      2.6     61958.93    20.41    0.018    0.021
1.37-1.23      639      243      236   97.1      2.7     40304.60    16.68    0.018    0.022
1.22-1.13      603      247      236   95.5      2.6     28720.92    15.46    0.022    0.025
1.13-1.04      493      277      236   85.2      2.1     20059.73    13.53    0.024    0.030
1.04-0.98      380      265      236   89.1      1.6     21587.67    10.35    0.030    0.029
0.98-0.93      385      293      236   80.5      1.6     21434.97    12.63    0.020    0.030
0.93-0.89      425      275      236   85.8      1.8     16161.49    12.04    0.024    0.030
0.89-0.85      406      303      236   77.9      1.7     13430.26    11.68    0.028    0.029
0.85-0.79      349      567      239   42.2      1.5     11599.80    12.88    0.030    0.029
--------------------------------------------------------------------------------------------
 inf-0.79     4722     3096     2363   76.3      2.0     34565.77    14.90    0.019    0.024
 inf-0.84     4502     2635     2201   83.5      2.0     35769.14    15.11    0.019    0.024
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.058393    0.089893    0.108826   (  0.000008    0.000012    0.000008 )
      -0.051891   -0.117883    0.047989   (  0.000007    0.000010    0.000006 )
       0.109722   -0.103837    0.040111   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018141   -0.000027    0.008265   (  0.000002    0.000002    0.000001 )
      -0.000027    0.032759   -0.000039   (  0.000002    0.000004    0.000002 )
       0.008265   -0.000039    0.015755   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058393    0.089893    0.108826   (  0.000008    0.000012    0.000008 )
      -0.051891   -0.117883    0.047989   (  0.000007    0.000010    0.000006 )
       0.109722   -0.103837    0.040111   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018134    0.000000    0.008249   (  0.000002    0.000000    0.000002 )
       0.000000    0.032792    0.000000   (  0.000000    0.000004    0.000000 )
       0.008249    0.000000    0.015738   (  0.000002    0.000000    0.000002 )
    unit cell:
      13.1118(8)   8.5116(5) 14.0698(9)       
      89.921(5)  119.269(7)  89.983(5)  
      V = 1369.77(15) 
    unit cell:
      13.1099(11)   8.5078(5) 14.0727(11)       
      90.0        119.229(11) 90.0        
      V = 1369.77(18) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
PROFFIT INFO: signal sum: min=-18.0000 max=112781.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=4.0000 max=73.0000
PROFFIT INFO: background sum sig2: min=89.0000 max=517.0000
PROFFIT INFO: num of signal pixels: min=89 max=633
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=51.0083 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=338.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1516    2613    2824    2930    3054    3564    4430    5596    6756    7084    7134
Percent     21.3    36.6    39.6    41.1    42.8    50.0    62.1    78.4    94.7    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4769    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4769    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    194019           239        345740.40          86.64     100.00
    193468-    106635           239        144094.81          50.76     100.00
    106510-     65382           239         84322.77          38.44     100.00
     65295-     38338           239         50252.72          30.37     100.00
     38188-     23071           239         29852.25          22.60     100.00
     23009-     12367           239         17124.39          17.40     100.00
     12296-      6303           239          9002.54          12.22     100.00
      6275-      2524           239          4209.29           8.12     100.00
      2524-       478           239          1397.41           4.22      79.50
       474-      -338           241           115.40           0.55       0.00
------------------------------------------------------------------------------------
   1920016-      -338          2392         68553.93          27.11      87.88
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.61           239        177339.19          64.16       89.12
      1.60-      1.41           239        108645.31          36.08       89.96
      1.41-      1.27           239        106932.27          31.48       90.79
      1.27-      1.19           239         68012.77          24.12       85.77
      1.18-      1.11           239         51498.14          20.33       86.19
      1.11-      1.03           239         39630.11          17.43       89.12
      1.03-      0.96           239         47843.30          20.25       84.94
      0.96-      0.91           239         37079.80          19.57       90.38
      0.91-      0.86           239         26586.39          17.89       87.03
      0.86-      0.79           241         22358.58          19.83       85.48
------------------------------------------------------------------------------------
      6.82-      0.79          2392         68553.93          27.11       87.88
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:41:27 2024
Sorting 2392 observations
608 unique observations with >     7.00 F2/sig(F2)
2392 observations in 7 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
Total number of frames 981
Maximum number of 608 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2392 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
Total number of frames 496
Frame #77 of 496 skipped from refinement
Frame #187 of 496 skipped from refinement
Frame #210 of 496 skipped from refinement
Frame #220 of 496 skipped from refinement
Frame #230 of 496 skipped from refinement
Frame #276 of 496 skipped from refinement
Frame #439 of 496 skipped from refinement
Frame #454 of 496 skipped from refinement
Frame #484 of 496 skipped from refinement
9 frames need to be skipped from refinement, because of missing redundant and/or observable data
1855 observations >     7.00 F2/sig(F2)
1855 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
Total number of frames 496
Frame #16 of 496 skipped from refinement
Frame #77 of 496 skipped from refinement
Frame #85 of 496 skipped from refinement
Frame #171 of 496 skipped from refinement
Frame #179 of 496 skipped from refinement
Frame #187 of 496 skipped from refinement
Frame #200 of 496 skipped from refinement
Frame #210 of 496 skipped from refinement
Frame #214 of 496 skipped from refinement
Frame #218 of 496 skipped from refinement
Frame #220 of 496 skipped from refinement
Frame #230 of 496 skipped from refinement
Frame #251 of 496 skipped from refinement
Frame #276 of 496 skipped from refinement
Frame #290 of 496 skipped from refinement
Frame #296 of 496 skipped from refinement
Frame #427 of 496 skipped from refinement
Frame #436 of 496 skipped from refinement
Frame #439 of 496 skipped from refinement
Frame #454 of 496 skipped from refinement
Frame #463 of 496 skipped from refinement
Frame #470 of 496 skipped from refinement
Frame #484 of 496 skipped from refinement
Frame #490 of 496 skipped from refinement
24 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 1855 removed 295 = 1560, unique = 607)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
1560 observations in 7 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
Total number of frames 496
Frame #9 of 496 skipped from refinement
Frame #16 of 496 skipped from refinement
Frame #33 of 496 skipped from refinement
Frame #37 of 496 skipped from refinement
Frame #46 of 496 skipped from refinement
Frame #73 of 496 skipped from refinement
Frame #77 of 496 skipped from refinement
Frame #85 of 496 skipped from refinement
Frame #171 of 496 skipped from refinement
Frame #179 of 496 skipped from refinement
Frame #187 of 496 skipped from refinement
Frame #200 of 496 skipped from refinement
Frame #210 of 496 skipped from refinement
Frame #214 of 496 skipped from refinement
Frame #218 of 496 skipped from refinement
Frame #220 of 496 skipped from refinement
Frame #230 of 496 skipped from refinement
Frame #251 of 496 skipped from refinement
Frame #276 of 496 skipped from refinement
Frame #290 of 496 skipped from refinement
Frame #296 of 496 skipped from refinement
Frame #353 of 496 skipped from refinement
Frame #357 of 496 skipped from refinement
Frame #363 of 496 skipped from refinement
Frame #410 of 496 skipped from refinement
Frame #427 of 496 skipped from refinement
Frame #436 of 496 skipped from refinement
Frame #439 of 496 skipped from refinement
Frame #454 of 496 skipped from refinement
Frame #463 of 496 skipped from refinement
Frame #470 of 496 skipped from refinement
Frame #484 of 496 skipped from refinement
Frame #490 of 496 skipped from refinement
33 frames need to be skipped from refinement, because of missing redundant and/or observable data
607 unique data precomputed (should be 607)
607 unique data with 1560 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 1560 removed 0 = 1560, unique = 607)
607 unique data precomputed (should be 607)
607 unique data with 1560 observations
RMS deviation of equivalent data = 0.03850
Rint = 0.03284
0 observations identified as outliers and rejected
1233 observations used for refinement and 327 observations used for validation
 Test data:	Rint=   0.03161,  wR=   0.04140
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.02780,  wR=   0.03316,  Acormin=0.951,  Acormax=1.049, Acor_av=0.998
 Test data:	Rint=   0.02689,  wR=   0.03501
 F test:    Probability=0.983, F=     1.349
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02761,  wR=   0.03302,  Acormin=0.950,  Acormax=1.043, Acor_av=0.994
 Test data:	Rint=   0.02672,  wR=   0.03481
 F test:    Probability=0.000, F=     0.997
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02601,  wR=   0.03115,  Acormin=0.942,  Acormax=1.044, Acor_av=0.997
 Test data:	Rint=   0.02601,  wR=   0.03399
 F test:    Probability=0.557, F=     1.021
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02595,  wR=   0.03109,  Acormin=0.939,  Acormax=1.041, Acor_av=0.995
 Test data:	Rint=   0.02588,  wR=   0.03389
 F test:    Probability=0.540, F=     1.015
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02370,  wR=   0.02904,  Acormin=0.931,  Acormax=1.077, Acor_av=0.997
 Test data:	Rint=   0.02510,  wR=   0.03296
 F test:    Probability=0.604, F=     1.039
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02472,  wR=   0.02976,  Acormin=0.944,  Acormax=1.057, Acor_av=0.997
 Test data:	Rint=   0.02600,  wR=   0.03358
 F test:    Probability=0.000, F=     0.953
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02459,  wR=   0.02965,  Acormin=0.937,  Acormax=1.060, Acor_av=0.995
 Test data:	Rint=   0.02597,  wR=   0.03372
 F test:    Probability=0.000, F=     0.939
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02315,  wR=   0.02848,  Acormin=0.935,  Acormax=1.085, Acor_av=0.997
 Test data:	Rint=   0.02551,  wR=   0.03317
 F test:    Probability=0.000, F=     0.934
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02282,  wR=   0.02823,  Acormin=0.926,  Acormax=1.086, Acor_av=0.997
 Test data:	Rint=   0.02525,  wR=   0.03306
 F test:    Probability=0.000, F=     0.892
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02352,  wR=   0.02854,  Acormin=0.937,  Acormax=1.067, Acor_av=0.997
 Test data:	Rint=   0.02537,  wR=   0.03305
 F test:    Probability=0.000, F=     0.905
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02353,  wR=   0.02855,  Acormin=0.934,  Acormax=1.066, Acor_av=0.996
 Test data:	Rint=   0.02544,  wR=   0.03316
 F test:    Probability=0.000, F=     0.884
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02275,  wR=   0.02799,  Acormin=0.937,  Acormax=1.087, Acor_av=0.997
 Test data:	Rint=   0.02507,  wR=   0.03271
 F test:    Probability=0.000, F=     0.870
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02224,  wR=   0.02748,  Acormin=0.921,  Acormax=1.080, Acor_av=0.997
 Test data:	Rint=   0.02497,  wR=   0.03251
 F test:    Probability=0.000, F=     0.813
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02214,  wR=   0.02713,  Acormin=0.904,  Acormax=1.095, Acor_av=0.997
 Test data:	Rint=   0.02463,  wR=   0.03270
 F test:    Probability=0.000, F=     0.747

Final absorption model (ne=2, no=0):
   Rint=   0.02689, Acormin=0.951, Acormax=1.049, Acor_av=0.998

Combined refinement in use
Rint:    0.03326
There are 463 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 467 pars with 109278 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03850
Using Levenberg-Marquardt:    0.00010
New wR=   0.02329
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01881
Rint for all data:        0.03326 with corrections    0.01925
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02329
Using Levenberg-Marquardt:    0.00001
New wR=   0.02305
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01846
Rint for all data:        0.03326 with corrections    0.01890
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02305
Using Levenberg-Marquardt:    0.00000
New wR=   0.02298
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01836
Rint for all data:        0.03326 with corrections    0.01880
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02298
Using Levenberg-Marquardt:    0.00000
New wR=   0.02297
There are 33 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03284 with corrections    0.01832
Rint for all data:        0.03326 with corrections    0.01876
Final wR=   0.02297
Final frame scales: Min=  0.8884 Max=  1.0771
Final absorption correction factors: Amin=  0.9721 Amax=  1.0295
PROFFIT INFO: Inet (after scale3 abspack): min=-332.0214 max=1931185.1250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=49.3110 max=7499.4512

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/7 frame:1/201
2392 reflections read from tmp file
414 reflections are rejected (10 as outliers, 404 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0    538    105     93     37      5

Initial Chi^2=   0.38391
Cycle 1, Chi^2=   0.91668
Current error model SIG(F2)^2 =   0.95*(I_RAW + I_BACK)+(0.02661*<F2>)^2
Cycle 2, Chi^2=   0.99871
Current error model SIG(F2)^2 =   1.06*(I_RAW + I_BACK)+(0.01722*<F2>)^2
Cycle 3, Chi^2=   1.00012
Current error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.01653*<F2>)^2
Cycle 4, Chi^2=   1.00000
Current error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.01655*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.01655*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1931185-    197302           239        343179.64          46.26     100.00
    196524-    106783           239        143418.93          37.09     100.00
    106179-     66121           239         84084.23          30.73     100.00
     66035-     37953           239         50385.94          25.68     100.00
     37893-     23173           239         29916.04          20.03     100.00
     23113-     12334           239         17123.10          15.81     100.00
     12332-      6214           239          9020.47          11.28     100.00
      6210-      2573           239          4229.23           7.60     100.00
      2571-       496           239          1400.90           3.97      74.90
       491-      -332           241           114.77           0.56       0.00
------------------------------------------------------------------------------------
   1931185-      -332          2392         68230.32          19.88      87.42
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.61           239        175086.06          34.06       89.12
      1.60-      1.41           239        108568.53          25.82       88.28
      1.41-      1.27           239        106500.27          22.89       90.79
      1.27-      1.19           239         67864.84          19.16       85.77
      1.18-      1.11           239         51227.09          16.75       85.36
      1.11-      1.03           239         39776.29          14.86       88.70
      1.03-      0.96           239         47389.13          16.93       84.10
      0.96-      0.91           239         37109.26          16.43       90.38
      0.91-      0.86           239         26760.96          15.23       86.61
      0.86-      0.79           241         22404.29          16.72       85.06
------------------------------------------------------------------------------------
      6.82-      0.79          2392         68230.32          19.88       87.42
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.82-      1.61           239        175086.06          34.06       89.12
      6.82-      1.41           478        141827.30          29.94       88.70
      6.82-      1.27           717        130051.62          27.59       89.40
      6.82-      1.19           956        114504.93          25.48       88.49
      6.82-      1.11          1195        101849.36          23.74       87.87
      6.82-      1.03          1434         91503.85          22.26       88.01
      6.82-      0.96          1673         85201.75          21.50       87.45
      6.82-      0.91          1912         79190.18          20.87       87.81
      6.82-      0.86          2151         73364.72          20.24       87.68
      6.82-      0.79          2392         68230.32          19.88       87.42
------------------------------------------------------------------------------------
      6.82-      0.79          2392         68230.32          19.88       87.42
 
Scale applied to data: s=0.517816 (maximum obs:1931185.125,used system gain:1.0)!

Without outlier rejection...
Rint      0.019; Rsigma      0.030:  data 2392  -> merged 1185
With outlier rejection (X-ray)...
Rint      0.018; Rsigma      0.030:  data 2385  -> merged 1185
Rejected total: 7, method kkm 7, method Blessing 0

Completeness
direct cell (a, b, c) = (13.110, 8.508, 14.073), (alpha, beta, gamma) = (90.000, 119.229, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.792117, 6.827008


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.06 -    1.86       74      132     1.68    56.06      124
   1.84 -    1.45      115      132     2.25    87.12      259
   1.44 -    1.27      129      132     2.83    97.73      365
   1.26 -    1.15      127      132     2.67    96.21      339
   1.14 -    1.06      113      132     2.24    85.61      253
   1.06 -    1.00      117      132     1.70    88.64      199
   1.00 -    0.95      113      132     1.60    85.61      181
   0.95 -    0.90      112      132     1.77    84.85      198
   0.90 -    0.86      104      132     1.82    78.79      189
   0.86 -    0.84      102      134     1.69    76.12      172
 ---------------------------------------------------------------
  14.06 -    0.84     1106     1322     2.06    83.66     2279
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:41:27 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.111783   8.511629  14.069807  89.9214 119.2687  89.9831 

    4722 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.44



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2365   2368   2349   2348   3541   3144   3148   4722


N (int>3sigma) =      0   1038   1038      0   1009   1038   1405   1429   2135


Mean intensity =    0.0   19.7   19.7   -0.0   15.8   13.2   17.3   17.9   18.0


Mean int/sigma =    0.0    9.5    9.5   -0.1    8.8    6.3    9.3    9.5    9.4

Lattice type: C chosen          Volume:      1369.76

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000 -0.5000  0.0000   -0.5000 -0.5000  0.0000   -0.5000  0.5000 -1.0000

Unitcell:       7.815    7.817   12.988  101.45   99.01  114.02 

Niggli form:     a.a =    61.075      b.b =    61.108      c.c =   168.677
                 b.c =   -20.147      a.c =   -15.896      a.b =   -24.868 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.173    MONOCLINIC C-lattice R(int) = 0.018 [  1188] Vol =   1369.8
Cell:   13.112   8.512  14.070   89.92  119.27   89.98    Volume:      1369.76
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   674] Vol =    684.9
Cell:    7.815   7.817  12.988  101.45   99.01  114.02    Volume:       684.88
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2365   2368   2349   2348   3541   3144   3148   4722


N (int>3sigma) =      0   1038   1038      0   1009   1038   1405   1429   2135


Mean intensity =    0.0   19.7   19.7   -0.0   15.8   13.2   17.3   17.9   18.0


Mean int/sigma =    0.0    9.5    9.5   -0.1    8.8    6.3    9.3    9.5    9.4


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.995 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        53    97
 N I>3s   45     1
 <I>    32.7   0.0
 <I/s>  18.9   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=119)     9     A     N     ?     Y     Y     2374     341    0.018     1038        13.112 8.512 14.070  89.92 119.27 89.98
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1038        23.458 8.512 13.112  89.98 148.45 89.96
           Ia (be=151)     9     A     N     ?     Y     Y     2374     341    0.018     1055        14.070 8.512 23.458  89.96 150.82 90.08
         C2/c (be=119)    15     C     N     N     N     N    17248    2451    0.018     1166        13.112 8.512 14.070  89.92 119.27 89.98
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.018     1166        23.458 8.512 13.112  89.98 148.45 89.96
         I2/a (be=151)    15     C     N     N     N     N    17248    2451    0.018     1188        14.070 8.512 23.458  89.96 150.82 90.08

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.111783   8.511629  14.069807  89.9214 119.2687  89.9831
ZERR    4.00   0.000829   0.000540   0.000896   0.0052   0.0066   0.0051
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1917266-   172450      284      282      118    2.4    318361.60    45.37    0.014    0.014
    168554-    97445      239      238      118    2.0    128151.44    35.72    0.015    0.016
     96738-    56187      264      264      118    2.2     75154.29    29.66    0.021    0.022
     56032-    33532      239      238      118    2.0     42588.06    23.65    0.029    0.029
     33222-    19920      226      226      118    1.9     26159.98    19.11    0.035    0.036
     19747-    11219      235      235      118    2.0     14814.94    14.42    0.048    0.048
     11206-     5394      226      224      118    1.9      7796.30    10.65    0.056    0.058
      5384-     2068      247      246      118    2.1      3611.82     6.95    0.074    0.078
      2051-      220      246      246      118    2.1       995.58     3.11    0.165    0.178
       218-     -332      186      186      123    1.5        58.89     0.32    0.582    0.721
-------------------------------------------------------------------------------------------
   1917266-     -332     2392     2385     1185    2.0     68150.57    19.87    0.018    0.019
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.64      219      218      118             1.8    180427.56    35.07    0.012    0.012     0.021
1.63-1.38      308      308      118             2.6    117487.67    26.35    0.018    0.019     0.026
1.37-1.23      313      312      118             2.6     87323.49    21.05    0.017    0.019     0.029
1.23-1.12      322      321      118             2.7     54986.90    17.12    0.023    0.023     0.035
1.12-1.04      249      249      118             2.1     37874.25    14.57    0.023    0.023     0.043
1.04-0.98      187      186      118             1.6     46194.87    16.40    0.024    0.024     0.038
0.98-0.93      195      195      118             1.7     40012.44    16.75    0.020    0.020     0.040
0.93-0.89      209      207      118             1.8     32932.89    16.07    0.022    0.023     0.040
0.89-0.85      209      209      118             1.8     26958.75    15.74    0.027    0.028     0.040
0.85-0.79      181      180      123             1.5     21372.97    16.66    0.030    0.032     0.040
------------------------------------------------------------------------------------------------------
 inf-0.79     2392     2385     1185             2.0     68150.57    19.87    0.018    0.019     0.030
 inf-0.84     2283     2277     1105             2.1     70416.89    20.02    0.018    0.019     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.64      218      187      118   63.1      1.8    180427.56    51.49    0.012    0.014
1.63-1.38      308      125      118   94.4      2.6    117487.67    48.57    0.018    0.015
1.37-1.23      312      121      118   97.5      2.6     87323.49    38.10    0.017    0.018
1.23-1.12      321      125      118   94.4      2.7     54986.90    30.09    0.023    0.022
1.12-1.04      249      137      118   86.1      2.1     37874.25    22.47    0.023    0.028
1.04-0.98      186      132      118   89.4      1.6     46194.87    22.16    0.024    0.027
0.98-0.93      195      146      118   80.8      1.7     40012.44    22.49    0.020    0.028
0.93-0.89      207      138      118   85.5      1.8     32932.89    22.74    0.022    0.027
0.89-0.85      209      152      118   77.6      1.8     26958.75    23.03    0.027    0.026
0.85-0.79      180      281      123   43.8      1.5     21372.97    22.17    0.030    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     2385     1548     1185   76.6      2.0     68150.57    31.59    0.018    0.019
 inf-0.84     2277     1317     1105   83.9      2.1     70416.89    32.09    0.018    0.019
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.09408 8.50410 14.06339 90.05402 119.24216 89.94037
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:41:50 2024)
ID: 15908; threads 117; handles 6811; mem 847232.00 (6965676.00)kB; time: 12w 4d 20h 44m 57s

MEMORY INFO: Memory PF:20553.0, Ph:12259.0, V:6802.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:827.4,peak PF: 1472.8, WS: 620.4, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20554.0, Ph:12259.0, V:6804.0;  
MEMORY INFO: Process info - Handles: 6813, Memory: PF:829.2,peak PF: 1472.8, WS: 622.2, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:41:50 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000008    0.000012    0.000008 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000010    0.000006 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000011    0.000007 )
     13.06178 (    0.00083 )     8.54340 (    0.00054 )    14.10224 (    0.00090 )
     89.93928 (    0.00516 )   119.45447 (    0.00659 )    89.58629 (    0.00513 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
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DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
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DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:41:50 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000008    0.000012    0.000008 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000010    0.000006 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018141   -0.000027    0.008265   (  0.000002    0.000002    0.000001 )
      -0.000027    0.032759   -0.000039   (  0.000002    0.000004    0.000002 )
       0.008265   -0.000039    0.015755   (  0.000001    0.000002    0.000002 )
    unit cell:
      13.0618(8)   8.5434(5) 14.1022(9)       
      89.939(5)  119.454(7)  89.586(5)  
      V = 1370.24(15) 
    unit cell:
      13.1099(11)   8.5078(5) 14.0727(11)       
      90.0        119.229(11) 90.0        
      V = 1369.77(18) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_8_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=47, end=96,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_47.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_8_47.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_47.rpb
PROFFITPEAK info: 229 peaks in the peak location table
UB fit with 100 obs out of 112 (total:112,skipped:0) (89.29%)
   UB - matrix:
       0.057092    0.090273    0.107963   (  0.000108    0.000209    0.000108 )
      -0.052588   -0.116960    0.047893   (  0.000070    0.000136    0.000070 )
       0.108989   -0.103040    0.040654   (  0.000069    0.000133    0.000069 )
   M - matrix:
       0.017904    0.000074    0.008076   (  0.000021    0.000025    0.000016 )
       0.000074    0.032446   -0.000044   (  0.000025    0.000056    0.000028 )
       0.008076   -0.000044    0.015602   (  0.000016    0.000028    0.000025 )
    unit cell:
      13.151(9)   8.553(7) 14.087(13)       
      89.77(7)  118.90(8)  90.26(6)   
      V = 1387(2) 
UB fit with 100 obs out of 112 (total:112,skipped:0) (89.29%)
   UB - matrix:
       0.057092    0.090273    0.107963   (  0.000108    0.000209    0.000108 )
      -0.052588   -0.116960    0.047893   (  0.000070    0.000136    0.000070 )
       0.108989   -0.103040    0.040654   (  0.000069    0.000133    0.000069 )
   M - matrix:
       0.017904    0.000074    0.008076   (  0.000021    0.000025    0.000016 )
       0.000074    0.032446   -0.000044   (  0.000025    0.000056    0.000028 )
       0.008076   -0.000044    0.015602   (  0.000016    0.000028    0.000025 )
    unit cell:
      13.151(9)   8.553(7) 14.087(13)       
      89.77(7)  118.90(8)  90.26(6)   
      V = 1387(2) 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
   No constraint
   UB - matrix:
       0.058312    0.090225    0.108519   (  0.000057    0.000112    0.000060 )
      -0.052054   -0.117017    0.048044   (  0.000047    0.000093    0.000050 )
       0.109303   -0.103435    0.040067   (  0.000063    0.000124    0.000066 )
   M - matrix:
       0.018057    0.000047    0.008207   (  0.000016    0.000019    0.000011 )
       0.000047    0.032532    0.000025   (  0.000019    0.000039    0.000017 )
       0.008207    0.000025    0.015690   (  0.000011    0.000017    0.000015 )
   Constraint
   UB - matrix:
       0.058312    0.090225    0.108519   (  0.000057    0.000112    0.000060 )
      -0.052054   -0.117017    0.048044   (  0.000047    0.000093    0.000050 )
       0.109303   -0.103435    0.040067   (  0.000063    0.000124    0.000066 )
   M - matrix:
       0.018064    0.000000    0.008243   (  0.000012    0.000000    0.000013 )
       0.000000    0.032664    0.000000   (  0.000000    0.000035    0.000000 )
       0.008243    0.000000    0.015698   (  0.000013    0.000000    0.000024 )
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
    unit cell:
      13.131(7)   8.541(5) 14.087(7)       
      90.01(4)  119.18(6)  90.09(4)  
      V = 1379(1) 
    unit cell:
      13.150(8)   8.528(5) 14.106(15)       
      90.0      119.31(11) 90.0       
      V = 1379(2) 
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
   UB - matrix:
       0.058312    0.090225    0.108519   (  0.000057    0.000112    0.000060 )
      -0.052054   -0.117017    0.048044   (  0.000047    0.000093    0.000050 )
       0.109303   -0.103435    0.040067   (  0.000063    0.000124    0.000066 )
   M - matrix:
       0.018057    0.000047    0.008207   (  0.000016    0.000019    0.000011 )
       0.000047    0.032532    0.000025   (  0.000019    0.000039    0.000017 )
       0.008207    0.000025    0.015690   (  0.000011    0.000017    0.000015 )
    unit cell:
      13.131(7)   8.541(5) 14.087(7)       
      90.01(4)  119.18(6)  90.09(4)  
      V = 1379(1) 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
112 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=44.000)
HKL list info: 544 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058312    0.090225    0.108519   (  0.000057    0.000112    0.000060 )
      -0.052054   -0.117017    0.048044   (  0.000047    0.000093    0.000050 )
       0.109303   -0.103435    0.040067   (  0.000063    0.000124    0.000066 )
   M - matrix:
       0.018057    0.000047    0.008207   (  0.000016    0.000019    0.000011 )
       0.000047    0.032532    0.000025   (  0.000019    0.000039    0.000017 )
       0.008207    0.000025    0.015690   (  0.000011    0.000017    0.000015 )
   Constraint
   UB - matrix:
       0.058312    0.090225    0.108519   (  0.000057    0.000112    0.000060 )
      -0.052054   -0.117017    0.048044   (  0.000047    0.000093    0.000050 )
       0.109303   -0.103435    0.040067   (  0.000063    0.000124    0.000066 )
   M - matrix:
       0.018064    0.000000    0.008243   (  0.000012    0.000000    0.000013 )
       0.000000    0.032664    0.000000   (  0.000000    0.000035    0.000000 )
       0.008243    0.000000    0.015698   (  0.000013    0.000000    0.000024 )
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
    unit cell:
      13.131(7)   8.541(5) 14.087(7)       
      90.01(4)  119.18(6)  90.09(4)  
      V = 1379(1) 
    unit cell:
      13.150(8)   8.528(5) 14.106(15)       
      90.0      119.31(11) 90.0       
      V = 1379(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=     90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_8_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=47, end=96,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_47.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_8_47.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_47.rpb
9 of 143 peaks identified as outliers and rejected
134 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
134 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8.tabbin file
134 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.54  |        13    |    1.121 ( 0.234)   |    0.888 ( 0.246)   |    0.549 ( 0.291)   |
  2.50- 2.13  |        13    |    1.097 ( 0.103)   |    0.794 ( 0.167)   |    0.469 ( 0.230)   |
  2.01- 1.72  |        13    |    1.105 ( 0.156)   |    0.789 ( 0.179)   |    0.497 ( 0.265)   |
  1.70- 1.53  |        13    |    1.017 ( 0.074)   |    0.714 ( 0.121)   |    0.691 ( 0.119)   |
  1.53- 1.44  |        13    |    1.174 ( 0.165)   |    0.754 ( 0.163)   |    0.496 ( 0.220)   |
  1.44- 1.32  |        13    |    1.076 ( 0.193)   |    0.708 ( 0.142)   |    0.535 ( 0.240)   |
  1.32- 1.26  |        13    |    1.026 ( 0.184)   |    0.777 ( 0.133)   |    0.600 ( 0.246)   |
  1.26- 1.19  |        13    |    1.074 ( 0.258)   |    0.803 ( 0.231)   |    0.605 ( 0.278)   |
  1.19- 1.14  |        13    |    1.045 ( 0.168)   |    0.770 ( 0.084)   |    0.606 ( 0.225)   |
  1.14- 1.06  |        17    |    1.089 ( 0.134)   |    0.906 ( 0.151)   |    0.633 ( 0.145)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       134    |    1.083 ( 0.179)   |    0.794 ( 0.179)   |    0.570 ( 0.239)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.058294    0.090182    0.108480   (  0.000031    0.000055    0.000030 )
      -0.052004   -0.116882    0.047979   (  0.000027    0.000048    0.000026 )
       0.109286   -0.103564    0.040098   (  0.000020    0.000036    0.000019 )
   M - matrix:
       0.018046    0.000017    0.008211   (  0.000006    0.000007    0.000005 )
       0.000017    0.032520    0.000022   (  0.000007    0.000017    0.000008 )
       0.008211    0.000022    0.015678   (  0.000005    0.000008    0.000007 )
    unit cell:
      13.140(3)   8.543(2) 14.098(4)        
      90.04(2)  119.22(2)  90.015(19) 
      V = 1381.1(6) 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
   No constraint
   UB - matrix:
       0.058464    0.090178    0.108539   (  0.000031    0.000054    0.000029 )
      -0.052055   -0.116878    0.047937   (  0.000024    0.000042    0.000023 )
       0.109358   -0.103723    0.040080   (  0.000022    0.000039    0.000021 )
   M - matrix:
       0.018087    0.000013    0.008233   (  0.000007    0.000007    0.000005 )
       0.000013    0.032551    0.000028   (  0.000007    0.000016    0.000008 )
       0.008233    0.000028    0.015685   (  0.000005    0.000008    0.000007 )
   Constraint
   UB - matrix:
       0.058464    0.090178    0.108539   (  0.000031    0.000054    0.000029 )
      -0.052055   -0.116878    0.047937   (  0.000024    0.000042    0.000023 )
       0.109358   -0.103723    0.040080   (  0.000022    0.000039    0.000021 )
   M - matrix:
       0.018076    0.000000    0.008259   (  0.000004    0.000000    0.000004 )
       0.000000    0.032617    0.000000   (  0.000000    0.000010    0.000000 )
       0.008259    0.000000    0.015706   (  0.000004    0.000000    0.000008 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
      13.131(3)   8.539(2) 14.100(4)        
      90.06(2)  119.26(2)  89.997(18) 
      V = 1379.2(5) 
    unit cell:
      13.148(3)   8.5316(13) 14.106(5)       
      90.0      119.35(4)    90.0      
      V = 1379.2(6) 

*** 3D peak analysis started - run 8 (2nd cycle) ***
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=44.000)
HKL list info: 546 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058464    0.090178    0.108539   (  0.000031    0.000054    0.000029 )
      -0.052055   -0.116878    0.047937   (  0.000024    0.000042    0.000023 )
       0.109358   -0.103723    0.040080   (  0.000022    0.000039    0.000021 )
   M - matrix:
       0.018087    0.000013    0.008233   (  0.000007    0.000007    0.000005 )
       0.000013    0.032551    0.000028   (  0.000007    0.000016    0.000008 )
       0.008233    0.000028    0.015685   (  0.000005    0.000008    0.000007 )
   Constraint
   UB - matrix:
       0.058464    0.090178    0.108539   (  0.000031    0.000054    0.000029 )
      -0.052055   -0.116878    0.047937   (  0.000024    0.000042    0.000023 )
       0.109358   -0.103723    0.040080   (  0.000022    0.000039    0.000021 )
   M - matrix:
       0.018076    0.000000    0.008259   (  0.000004    0.000000    0.000004 )
       0.000000    0.032617    0.000000   (  0.000000    0.000010    0.000000 )
       0.008259    0.000000    0.015706   (  0.000004    0.000000    0.000008 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
      13.131(3)   8.539(2) 14.100(4)        
      90.06(2)  119.26(2)  89.997(18) 
      V = 1379.2(5) 
    unit cell:
      13.148(3)   8.5316(13) 14.106(5)       
      90.0      119.35(4)    90.0      
      V = 1379.2(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=     90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_8_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=47, end=96,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_47.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_8_47.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_47.rpb
8 of 143 peaks identified as outliers and rejected
135 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
135 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8.tabbin file
135 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=41, width=0.500
  - Required frames: #=50, start=1, end=50,
  - Adjusted required frames (range): #=41, start=1, end=41,
Data range for background initialization of run 9 more narrow than requested (is:41,should:50)
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.rpb
PROFFITPEAK info: 102 peaks in the peak location table
UB fit with 49 obs out of 50 (total:50,skipped:0) (98.00%)
   UB - matrix:
       0.059315    0.088823    0.108369   (  0.000249    0.000188    0.000129 )
      -0.050121   -0.119590    0.048365   (  0.000295    0.000223    0.000153 )
       0.109636   -0.102333    0.039050   (  0.000257    0.000194    0.000133 )
   M - matrix:
       0.018050    0.000043    0.008285   (  0.000070    0.000056    0.000037 )
       0.000043    0.032663   -0.000154   (  0.000056    0.000075    0.000035 )
       0.008285   -0.000154    0.015608   (  0.000037    0.000035    0.000033 )
    unit cell:
      13.18(2)    8.524(15) 14.18(2)        
      89.49(13) 119.58(18)  90.34(15) 
      V = 1386(4) 
UB fit with 49 obs out of 50 (total:50,skipped:0) (98.00%)
   UB - matrix:
       0.059315    0.088823    0.108369   (  0.000249    0.000188    0.000129 )
      -0.050121   -0.119590    0.048365   (  0.000295    0.000223    0.000153 )
       0.109636   -0.102333    0.039050   (  0.000257    0.000194    0.000133 )
   M - matrix:
       0.018050    0.000043    0.008285   (  0.000070    0.000056    0.000037 )
       0.000043    0.032663   -0.000154   (  0.000056    0.000075    0.000035 )
       0.008285   -0.000154    0.015608   (  0.000037    0.000035    0.000033 )
    unit cell:
      13.18(2)    8.524(15) 14.18(2)        
      89.49(13) 119.58(18)  90.34(15) 
      V = 1386(4) 
OTKP changes: 25 1 1 1 
OTKP changes: 25 1 1 1 
OTKP changes: 25 1 1 1 
   No constraint
   UB - matrix:
       0.058520    0.090228    0.108295   (  0.000189    0.000143    0.000098 )
      -0.051327   -0.117610    0.048293   (  0.000156    0.000118    0.000081 )
       0.109937   -0.103177    0.039853   (  0.000229    0.000173    0.000119 )
   M - matrix:
       0.018145   -0.000026    0.008240   (  0.000057    0.000041    0.000028 )
      -0.000026    0.032619   -0.000020   (  0.000041    0.000052    0.000025 )
       0.008240   -0.000020    0.015648   (  0.000028    0.000025    0.000024 )
   Constraint
   UB - matrix:
       0.058520    0.090228    0.108295   (  0.000189    0.000143    0.000098 )
      -0.051327   -0.117610    0.048293   (  0.000156    0.000118    0.000081 )
       0.109937   -0.103177    0.039853   (  0.000229    0.000173    0.000119 )
   M - matrix:
       0.018190    0.000000    0.008249   (  0.000103    0.000000    0.000038 )
       0.000000    0.032542    0.000000   (  0.000000    0.000051    0.000000 )
       0.008249    0.000000    0.015662   (  0.000038    0.000000    0.000021 )
UB fit with 49 obs out of 50 (total:50,skipped:0) (98.00%)
    unit cell:
      13.111(18)   8.530(10) 14.119(14)       
      89.98(9)   119.28(12)  89.96(10)  
      V = 1377(3) 
    unit cell:
      13.10(5)   8.542(7) 14.11(2)       
      90.0     119.3(3)   90.0     
      V = 1377(6) 
UB fit with 49 obs out of 50 (total:50,skipped:0) (98.00%)
   UB - matrix:
       0.058520    0.090228    0.108295   (  0.000189    0.000143    0.000098 )
      -0.051327   -0.117610    0.048293   (  0.000156    0.000118    0.000081 )
       0.109937   -0.103177    0.039853   (  0.000229    0.000173    0.000119 )
   M - matrix:
       0.018145   -0.000026    0.008240   (  0.000057    0.000041    0.000028 )
      -0.000026    0.032619   -0.000020   (  0.000041    0.000052    0.000025 )
       0.008240   -0.000020    0.015648   (  0.000028    0.000025    0.000024 )
    unit cell:
      13.111(18)   8.530(10) 14.119(14)       
      89.98(9)   119.28(12)  89.96(10)  
      V = 1377(3) 
OTKP changes: 25 1 1 1 
OTKP changes: 25 1 1 1 
OTKP changes: 25 1 1 1 
   No constraint
   UB - matrix:
       0.058519    0.090230    0.108295   (  0.000189    0.000143    0.000098 )
      -0.051329   -0.117607    0.048293   (  0.000156    0.000118    0.000081 )
       0.109938   -0.103178    0.039854   (  0.000229    0.000173    0.000119 )
   M - matrix:
       0.018145   -0.000026    0.008240   (  0.000057    0.000041    0.000028 )
      -0.000026    0.032619   -0.000020   (  0.000041    0.000052    0.000025 )
       0.008240   -0.000020    0.015648   (  0.000028    0.000025    0.000024 )
   Constraint
   UB - matrix:
       0.058519    0.090230    0.108295   (  0.000189    0.000143    0.000098 )
      -0.051329   -0.117607    0.048293   (  0.000156    0.000118    0.000081 )
       0.109938   -0.103178    0.039854   (  0.000229    0.000173    0.000119 )
   M - matrix:
       0.018190    0.000000    0.008249   (  0.000103    0.000000    0.000038 )
       0.000000    0.032542    0.000000   (  0.000000    0.000051    0.000000 )
       0.008249    0.000000    0.015662   (  0.000038    0.000000    0.000021 )
UB fit with 49 obs out of 50 (total:50,skipped:0) (98.00%)
    unit cell:
      13.111(18)   8.530(10) 14.119(14)       
      89.98(9)   119.27(12)  89.96(10)  
      V = 1377(3) 
    unit cell:
      13.10(5)   8.542(7) 14.11(2)       
      90.0     119.3(3)   90.0     
      V = 1377(6) 
50 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Run 9 Omega scan: (74.000 - 94.500,41 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=44.000)
HKL list info: 314 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 49 obs out of 50 (total:50,skipped:0) (98.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=41, width=0.500
  - Required frames: #=50, start=1, end=50,
  - Adjusted required frames (range): #=41, start=1, end=41,
Data range for background initialization of run 9 more narrow than requested (is:41,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.rpb
3 of 58 peaks identified as outliers and rejected
55 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
55 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9.tabbin file
55 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.40- 2.64  |         6    |    1.054 ( 0.360)   |    0.884 ( 0.304)   |    0.685 ( 0.264)   |
  2.43- 2.04  |         6    |    1.207 ( 0.149)   |    0.807 ( 0.159)   |    0.709 ( 0.258)   |
  2.02- 1.75  |         6    |    1.053 ( 0.081)   |    0.763 ( 0.068)   |    0.699 ( 0.285)   |
  1.61- 1.52  |         6    |    0.991 ( 0.083)   |    0.616 ( 0.066)   |    0.773 ( 0.182)   |
  1.51- 1.42  |         6    |    1.099 ( 0.030)   |    0.729 ( 0.144)   |    0.618 ( 0.282)   |
  1.37- 1.29  |         6    |    1.087 ( 0.023)   |    0.743 ( 0.117)   |    0.538 ( 0.222)   |
  1.28- 1.23  |         6    |    1.046 ( 0.114)   |    0.799 ( 0.146)   |    0.596 ( 0.181)   |
  1.21- 1.17  |         6    |    1.017 ( 0.369)   |    0.756 ( 0.073)   |    0.713 ( 0.241)   |
  1.15- 1.06  |         6    |    1.178 ( 0.177)   |    0.883 ( 0.220)   |    0.641 ( 0.213)   |
  1.06- 1.06  |         1    |    0.816 ( 0.000)   |    0.971 ( 0.000)   |    0.709 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.40- 1.06  |        55    |    1.077 ( 0.209)   |    0.779 ( 0.180)   |    0.664 ( 0.247)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
   UB - matrix:
       0.058732    0.089762    0.108533   (  0.000092    0.000072    0.000042 )
      -0.051074   -0.117704    0.048425   (  0.000136    0.000107    0.000063 )
       0.109668   -0.102927    0.039675   (  0.000088    0.000069    0.000041 )
   M - matrix:
       0.018085   -0.000004    0.008252   (  0.000026    0.000023    0.000014 )
      -0.000004    0.032506   -0.000041   (  0.000023    0.000032    0.000013 )
       0.008252   -0.000041    0.015698   (  0.000014    0.000013    0.000011 )
    unit cell:
      13.139(10)   8.545(6) 14.103(8)       
      89.89(5)   119.32(7)  90.05(6)  
      V = 1380(2) 
OTKP changes: 55 1 1 1 
OTKP changes: 55 1 1 1 
OTKP changes: 55 1 1 1 
   No constraint
   UB - matrix:
       0.058433    0.090178    0.108501   (  0.000100    0.000078    0.000046 )
      -0.051075   -0.117681    0.048396   (  0.000119    0.000094    0.000055 )
       0.109851   -0.103005    0.039788   (  0.000089    0.000070    0.000041 )
   M - matrix:
       0.018090   -0.000035    0.008239   (  0.000026    0.000022    0.000014 )
      -0.000035    0.032591   -0.000009   (  0.000022    0.000030    0.000013 )
       0.008239   -0.000009    0.015698   (  0.000014    0.000013    0.000012 )
   Constraint
   UB - matrix:
       0.058433    0.090178    0.108501   (  0.000100    0.000078    0.000046 )
      -0.051075   -0.117681    0.048396   (  0.000119    0.000094    0.000055 )
       0.109851   -0.103005    0.039788   (  0.000089    0.000070    0.000041 )
   M - matrix:
       0.018132    0.000000    0.008277   (  0.000045    0.000000    0.000013 )
       0.000000    0.032489    0.000000   (  0.000000    0.000020    0.000000 )
       0.008277    0.000000    0.015724   (  0.000013    0.000000    0.000006 )
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
    unit cell:
      13.130(9)   8.534(6) 14.095(8)       
      90.02(5)  119.27(7)  89.92(6)  
      V = 1378(2) 
    unit cell:
      13.12(2)   8.546(3) 14.093(8)       
      90.0     119.35(14) 90.0      
      V = 1378(2) 

*** 3D peak analysis started - run 9 (2nd cycle) ***
Run 9 Omega scan: (74.000 - 94.500,41 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=44.000)
HKL list info: 314 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=41, width=0.500
  - Required frames: #=50, start=1, end=50,
  - Adjusted required frames (range): #=41, start=1, end=41,
Data range for background initialization of run 9 more narrow than requested (is:41,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.rpb
3 of 57 peaks identified as outliers and rejected
54 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
54 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9.tabbin file
54 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.38- 2.64  |         5    |    1.080 ( 0.101)   |    0.847 ( 0.126)   |    0.586 ( 0.329)   |
  2.42- 2.18  |         5    |    1.264 ( 0.142)   |    0.775 ( 0.180)   |    0.696 ( 0.198)   |
  2.04- 1.92  |         5    |    1.091 ( 0.064)   |    0.818 ( 0.080)   |    0.631 ( 0.260)   |
  1.75- 1.57  |         5    |    1.025 ( 0.067)   |    0.659 ( 0.095)   |    0.895 ( 0.121)   |
  1.57- 1.48  |         5    |    1.053 ( 0.116)   |    0.653 ( 0.079)   |    0.907 ( 0.082)   |
  1.45- 1.36  |         5    |    1.108 ( 0.024)   |    0.825 ( 0.135)   |    0.493 ( 0.265)   |
  1.35- 1.28  |         5    |    1.145 ( 0.132)   |    0.653 ( 0.151)   |    0.445 ( 0.112)   |
  1.28- 1.23  |         5    |    1.023 ( 0.190)   |    0.788 ( 0.151)   |    0.644 ( 0.182)   |
  1.21- 1.17  |         5    |    1.089 ( 0.296)   |    0.829 ( 0.158)   |    0.605 ( 0.048)   |
  1.17- 1.06  |         9    |    1.147 ( 0.186)   |    0.929 ( 0.254)   |    0.685 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.38- 1.06  |        54    |    1.106 ( 0.168)   |    0.789 ( 0.185)   |    0.661 ( 0.242)   |

Optimal grid size for profile fitting: 7 x 7


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.6  |       180    |    1.118 ( 0.164)   |    0.976 ( 0.236)   |    0.680 ( 0.269)   |
 10.6-13.2  |       180    |    1.095 ( 0.176)   |    0.957 ( 0.221)   |    0.651 ( 0.271)   |
 13.3-16.7  |       180    |    1.112 ( 0.178)   |    0.944 ( 0.234)   |    0.687 ( 0.301)   |
 16.7-20.1  |       180    |    1.096 ( 0.161)   |    0.952 ( 0.244)   |    0.695 ( 0.273)   |
 20.1-22.3  |       180    |    1.119 ( 0.181)   |    0.901 ( 0.211)   |    0.654 ( 0.247)   |
 22.3-24.6  |       180    |    1.108 ( 0.193)   |    0.933 ( 0.219)   |    0.626 ( 0.243)   |
 24.6-28.0  |       180    |    1.126 ( 0.192)   |    0.910 ( 0.194)   |    0.617 ( 0.269)   |
 28.0-32.7  |       180    |    1.148 ( 0.212)   |    0.870 ( 0.210)   |    0.644 ( 0.249)   |
 32.7-35.1  |       180    |    1.121 ( 0.196)   |    0.843 ( 0.199)   |    0.625 ( 0.221)   |
 35.1-44.0  |       181    |    1.126 ( 0.224)   |    0.808 ( 0.197)   |    0.582 ( 0.195)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      1801    |    1.117 ( 0.189)   |    0.909 ( 0.223)   |    0.646 ( 0.258)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0007 b=0.98
 e2 dimension: a=-0.0054 b=1.12
 e3 dimension: a=-0.0042 b=1.09

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       100
Maximum peak integral for reflections I/sig<=    100 - raw:      9969 lp-corr:     13978
Maximum peak integral for reflections I/sig<=  10000 - raw:    162279 lp-corr:     40182
PROFFITPEAK - Finished at Mon Feb 19 09:41:55 2024
PROFFITMAIN - Started at Mon Feb 19 09:41:55 2024
OTKP changes: 1788 5 5 5 
OTKP changes: 1788 5 5 5 
   No constraint
   UB - matrix:
       0.058618    0.090074    0.108898   (  0.000006    0.000008    0.000005 )
      -0.051866   -0.117689    0.048160   (  0.000006    0.000009    0.000006 )
       0.109804   -0.103816    0.040083   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018183   -0.000015    0.008287   (  0.000002    0.000002    0.000001 )
      -0.000015    0.032742   -0.000020   (  0.000002    0.000003    0.000002 )
       0.008287   -0.000020    0.015785   (  0.000001    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.058618    0.090074    0.108898   (  0.000006    0.000008    0.000005 )
      -0.051866   -0.117689    0.048160   (  0.000006    0.000009    0.000006 )
       0.109804   -0.103816    0.040083   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018184    0.000000    0.008270   (  0.000001    0.000000    0.000001 )
       0.000000    0.032748    0.000000   (  0.000000    0.000002    0.000000 )
       0.008270    0.000000    0.015759   (  0.000001    0.000000    0.000001 )
UB fit with 1801 obs out of 1801 (total:1801,skipped:0) (100.00%)
    unit cell:
      13.0987(8)   8.5139(5) 14.0586(7)       
      89.962(4)  119.284(6)  89.987(5)  
      V = 1367.46(13) 
    unit cell:
      13.0918(7)   8.5123(3) 14.0631(7)       
      90.0       119.244(7)  90.0       
      V = 1367.46(11) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed

*** 3D integration started - run 8 (iprocessrunproffitmain) ***

Discarded reflections (start of 8, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=     90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
   UB - matrix:
       0.058661    0.090210    0.108984   (  0.000021    0.000038    0.000021 )
      -0.052253   -0.117114    0.048181   (  0.000030    0.000053    0.000030 )
       0.109409   -0.104209    0.039926   (  0.000021    0.000037    0.000021 )
   M - matrix:
       0.018142    0.000010    0.008244   (  0.000006    0.000007    0.000004 )
       0.000010    0.032713    0.000028   (  0.000007    0.000016    0.000007 )
       0.008244    0.000028    0.015793   (  0.000004    0.000007    0.000006 )
    unit cell:
      13.096(3)    8.518(2) 14.036(3)        
      90.068(19) 119.15(2)  89.987(19) 
      V = 1367.4(5) 
OTKP changes: 135 1 1 1 
OTKP changes: 135 1 1 1 
   No constraint
   UB - matrix:
       0.058963    0.090184    0.109131   (  0.000016    0.000028    0.000016 )
      -0.052593   -0.117149    0.048014   (  0.000016    0.000028    0.000016 )
       0.109599   -0.104714    0.040021   (  0.000023    0.000040    0.000022 )
   M - matrix:
       0.018255    0.000002    0.008296   (  0.000006    0.000006    0.000003 )
       0.000002    0.032822    0.000026   (  0.000006    0.000012    0.000005 )
       0.008296    0.000026    0.015817   (  0.000003    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058963    0.090184    0.109131   (  0.000016    0.000028    0.000016 )
      -0.052593   -0.117149    0.048014   (  0.000016    0.000028    0.000016 )
       0.109599   -0.104714    0.040021   (  0.000023    0.000040    0.000022 )
   M - matrix:
       0.018251    0.000000    0.008328   (  0.000002    0.000000    0.000003 )
       0.000000    0.032841    0.000000   (  0.000000    0.000006    0.000000 )
       0.008328    0.000000    0.015814   (  0.000003    0.000000    0.000005 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
      13.065(2)    8.5035(15) 14.036(2)        
      90.073(13) 119.224(17)  89.969(14) 
      V = 1360.9(4) 
    unit cell:
      13.0781(16)   8.4978(8) 14.049(3)       
      90.0        119.35(2)   90.0      
      V = 1360.9(4) 
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
HKL list info: 513 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058963    0.090184    0.109131   (  0.000016    0.000028    0.000016 )
      -0.052593   -0.117149    0.048014   (  0.000016    0.000028    0.000016 )
       0.109599   -0.104714    0.040021   (  0.000023    0.000040    0.000022 )
   M - matrix:
       0.018255    0.000002    0.008296   (  0.000006    0.000006    0.000003 )
       0.000002    0.032822    0.000026   (  0.000006    0.000012    0.000005 )
       0.008296    0.000026    0.015817   (  0.000003    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058963    0.090184    0.109131   (  0.000016    0.000028    0.000016 )
      -0.052593   -0.117149    0.048014   (  0.000016    0.000028    0.000016 )
       0.109599   -0.104714    0.040021   (  0.000023    0.000040    0.000022 )
   M - matrix:
       0.018251    0.000000    0.008328   (  0.000002    0.000000    0.000003 )
       0.000000    0.032841    0.000000   (  0.000000    0.000006    0.000000 )
       0.008328    0.000000    0.015814   (  0.000003    0.000000    0.000005 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
      13.065(2)    8.5035(15) 14.036(2)        
      90.073(13) 119.224(17)  89.969(14) 
      V = 1360.9(4) 
    unit cell:
      13.0781(16)   8.4978(8) 14.049(3)       
      90.0        119.35(2)   90.0      
      V = 1360.9(4) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 8) *******
   No constraint
   UB - matrix:
       0.058963    0.090184    0.109131   (  0.000016    0.000028    0.000016 )
      -0.052593   -0.117149    0.048014   (  0.000016    0.000028    0.000016 )
       0.109599   -0.104714    0.040021   (  0.000023    0.000040    0.000022 )
   M - matrix:
       0.018255    0.000002    0.008296   (  0.000006    0.000006    0.000003 )
       0.000002    0.032822    0.000026   (  0.000006    0.000012    0.000005 )
       0.008296    0.000026    0.015817   (  0.000003    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058963    0.090184    0.109131   (  0.000016    0.000028    0.000016 )
      -0.052593   -0.117149    0.048014   (  0.000016    0.000028    0.000016 )
       0.109599   -0.104714    0.040021   (  0.000023    0.000040    0.000022 )
   M - matrix:
       0.018251    0.000000    0.008328   (  0.000002    0.000000    0.000003 )
       0.000000    0.032841    0.000000   (  0.000000    0.000006    0.000000 )
       0.008328    0.000000    0.015814   (  0.000003    0.000000    0.000005 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
      13.065(2)    8.5035(15) 14.036(2)        
      90.073(13) 119.224(17)  89.969(14) 
      V = 1360.9(4) 
    unit cell:
      13.0781(16)   8.4978(8) 14.049(3)       
      90.0        119.35(2)   90.0      
      V = 1360.9(4) 
*** End best per run unit cell (run 8) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_8_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=47, end=96,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_47.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_8_47.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_8_47.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 8: 4 0
Discarded reflections (end of 8, iprocessrunproffitmain):
 4 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 8 ***


*** 3D integration started - run 9 (iprocessrunproffitmain) ***

Discarded reflections (start of 9, iprocessrunproffitmain):
 4 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
UB fit with 54 obs out of 54 (total:54,skipped:0) (100.00%)
   UB - matrix:
       0.058781    0.090118    0.108855   (  0.000074    0.000058    0.000033 )
      -0.051357   -0.118122    0.048627   (  0.000098    0.000076    0.000044 )
       0.110375   -0.103237    0.040246   (  0.000081    0.000064    0.000036 )
   M - matrix:
       0.018275   -0.000031    0.008343   (  0.000022    0.000018    0.000011 )
      -0.000031    0.032732   -0.000089   (  0.000018    0.000025    0.000010 )
       0.008343   -0.000089    0.015834   (  0.000011    0.000010    0.000009 )
    unit cell:
      13.077(8)   8.515(5) 14.049(6)       
      89.78(4)  119.37(5)  90.04(5)  
      V = 1363(1) 
OTKP changes: 54 1 1 1 
OTKP changes: 54 1 1 1 
OTKP changes: 54 1 1 1 
   No constraint
   UB - matrix:
       0.058297    0.090777    0.108815   (  0.000048    0.000038    0.000022 )
      -0.051235   -0.118290    0.048563   (  0.000063    0.000050    0.000028 )
       0.110691   -0.103289    0.040382   (  0.000077    0.000060    0.000035 )
   M - matrix:
       0.018276   -0.000081    0.008325   (  0.000019    0.000014    0.000008 )
      -0.000081    0.032902   -0.000038   (  0.000014    0.000018    0.000008 )
       0.008325   -0.000038    0.015830   (  0.000008    0.000008    0.000006 )
   Constraint
   UB - matrix:
       0.058297    0.090777    0.108815   (  0.000048    0.000038    0.000022 )
      -0.051235   -0.118290    0.048563   (  0.000063    0.000050    0.000028 )
       0.110691   -0.103289    0.040382   (  0.000077    0.000060    0.000035 )
   M - matrix:
       0.018192    0.000000    0.008295   (  0.000022    0.000000    0.000006 )
       0.000000    0.032810    0.000000   (  0.000000    0.000010    0.000000 )
       0.008295    0.000000    0.015822   (  0.000006    0.000000    0.000003 )
UB fit with 54 obs out of 54 (total:54,skipped:0) (100.00%)
    unit cell:
      13.068(6)   8.493(3) 14.042(4)       
      90.00(3)  119.31(4)  89.84(4)  
      V = 1359.0(10) 
    unit cell:
      13.078(11)   8.4950(13) 14.023(4)       
      90.0       119.27(7)    90.0      
      V = 1359(1) 
Run 9 Omega scan: (74.000 - 94.500,41 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.685)
HKL list info: 289 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 9) *******
   No constraint
   UB - matrix:
       0.058297    0.090777    0.108815   (  0.000048    0.000038    0.000022 )
      -0.051235   -0.118290    0.048563   (  0.000063    0.000050    0.000028 )
       0.110691   -0.103289    0.040382   (  0.000077    0.000060    0.000035 )
   M - matrix:
       0.018276   -0.000081    0.008325   (  0.000019    0.000014    0.000008 )
      -0.000081    0.032902   -0.000038   (  0.000014    0.000018    0.000008 )
       0.008325   -0.000038    0.015830   (  0.000008    0.000008    0.000006 )
   Constraint
   UB - matrix:
       0.058297    0.090777    0.108815   (  0.000048    0.000038    0.000022 )
      -0.051235   -0.118290    0.048563   (  0.000063    0.000050    0.000028 )
       0.110691   -0.103289    0.040382   (  0.000077    0.000060    0.000035 )
   M - matrix:
       0.018192    0.000000    0.008295   (  0.000022    0.000000    0.000006 )
       0.000000    0.032810    0.000000   (  0.000000    0.000010    0.000000 )
       0.008295    0.000000    0.015822   (  0.000006    0.000000    0.000003 )
UB fit with 54 obs out of 54 (total:54,skipped:0) (100.00%)
    unit cell:
      13.068(6)   8.493(3) 14.042(4)       
      90.00(3)  119.31(4)  89.84(4)  
      V = 1359.0(10) 
    unit cell:
      13.078(11)   8.4950(13) 14.023(4)       
      90.0       119.27(7)    90.0      
      V = 1359(1) 
*** End best per run unit cell (run 9) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=    -60.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=41, width=0.500
  - Required frames: #=50, start=1, end=50,
  - Adjusted required frames (range): #=41, start=1, end=41,
Data range for background initialization of run 9 more narrow than requested (is:41,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 9: 1 0
Discarded reflections (end of 9, iprocessrunproffitmain):
 5 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 9 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058462    0.089982    0.108860   (  0.000009    0.000013    0.000008 )
      -0.051908   -0.117892    0.047995   (  0.000007    0.000010    0.000006 )
       0.109686   -0.103875    0.040107   (  0.000008    0.000012    0.000008 )
   M - matrix:
       0.018143   -0.000014    0.008272   (  0.000002    0.000002    0.000002 )
      -0.000014    0.032785   -0.000029   (  0.000002    0.000004    0.000002 )
       0.008272   -0.000029    0.015763   (  0.000002    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058462    0.089982    0.108860   (  0.000009    0.000013    0.000008 )
      -0.051908   -0.117892    0.047995   (  0.000007    0.000010    0.000006 )
       0.109686   -0.103875    0.040107   (  0.000008    0.000012    0.000008 )
   M - matrix:
       0.018141    0.000000    0.008255   (  0.000002    0.000000    0.000002 )
       0.000000    0.032798    0.000000   (  0.000000    0.000004    0.000000 )
       0.008255    0.000000    0.015742   (  0.000002    0.000000    0.000002 )
UB fit with 1801 obs out of 1801 (total:1801,skipped:0) (100.00%)
    unit cell:
      13.1130(9)   8.5082(6) 14.0685(10)       
      89.934(5)  119.284(7)  90.004(5)   
      V = 1369.01(16) 
    unit cell:
      13.1078(12)   8.5063(5) 14.0715(12)       
      90.0        119.242(12) 90.0        
      V = 1369.01(19) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 5 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 100 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
5299 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:41:57 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 94.500,41 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.685)
30 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=76.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=517.0000
PROFFIT INFO: num of signal pixels: min=83 max=633
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1610    2717    2876    2936    3003    3281    3742    4379    5027    5230    5269
Percent     30.6    51.6    54.6    55.7    57.0    62.3    71.0    83.1    95.4    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5299    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5299    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    113758           526        261321.51          73.13     100.00
    113717-     40564           526         72057.22          36.17     100.00
     40552-     13382           526         25376.06          20.87     100.00
     13365-      2895           526          7171.96          10.67     100.00
      2861-       142           526           920.42           2.94      43.35
       142-        66           526            86.42           0.52       0.19
        66-       -20           526            45.99           0.34       0.00
       -20-       -61           526           -47.90          -0.43       0.00
       -61-       -76           526           -68.97          -0.50       0.00
       -76-      -611           535          -131.03          -1.06       0.00
------------------------------------------------------------------------------------
   1920016-      -611          5269         36610.30          14.24      44.28
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.70           526         93289.22          35.31       44.68
      1.70-      1.44           526         51896.69          17.56       41.44
      1.44-      1.32           526         59598.88          16.95       44.49
      1.32-      1.22           526         40249.67          14.10       49.05
      1.22-      1.14           526         31620.09          11.36       43.35
      1.14-      1.06           526         22422.15           9.25       44.68
      1.06-      0.98           526         19867.83           8.45       40.68
      0.98-      0.91           526         22340.93          10.82       48.10
      0.91-      0.87           526         12775.76           8.25       40.68
      0.87-      0.79           535         12455.12          10.43       45.61
------------------------------------------------------------------------------------
     12.27-      0.79          5269         36610.30          14.24       44.28
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:41:57 2024
Sorting 5269 observations
649 unique observations with >     7.00 F2/sig(F2)
5269 observations in 9 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      39    1118
Total number of frames 1118
Maximum number of 649 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
5269 observations in 9 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      19     564
Total number of frames 564
Frame #187 of 564 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
2065 observations >     7.00 F2/sig(F2)
2065 observations in 9 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      19     564
Total number of frames 564
Frame #16 of 564 skipped from refinement
Frame #77 of 564 skipped from refinement
Frame #85 of 564 skipped from refinement
Frame #171 of 564 skipped from refinement
Frame #179 of 564 skipped from refinement
Frame #187 of 564 skipped from refinement
Frame #200 of 564 skipped from refinement
Frame #210 of 564 skipped from refinement
Frame #214 of 564 skipped from refinement
Frame #218 of 564 skipped from refinement
Frame #220 of 564 skipped from refinement
Frame #230 of 564 skipped from refinement
Frame #251 of 564 skipped from refinement
Frame #276 of 564 skipped from refinement
Frame #290 of 564 skipped from refinement
Frame #296 of 564 skipped from refinement
Frame #427 of 564 skipped from refinement
Frame #436 of 564 skipped from refinement
Frame #439 of 564 skipped from refinement
Frame #454 of 564 skipped from refinement
Frame #463 of 564 skipped from refinement
Frame #470 of 564 skipped from refinement
Frame #484 of 564 skipped from refinement
Frame #490 of 564 skipped from refinement
Frame #515 of 564 skipped from refinement
Frame #522 of 564 skipped from refinement
Frame #540 of 564 skipped from refinement
Frame #554 of 564 skipped from refinement
Frame #561 of 564 skipped from refinement
29 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 2065 removed 298 = 1767, unique = 646)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
1767 observations in 9 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      19     564
Total number of frames 564
Frame #16 of 564 skipped from refinement
Frame #33 of 564 skipped from refinement
Frame #37 of 564 skipped from refinement
Frame #46 of 564 skipped from refinement
Frame #73 of 564 skipped from refinement
Frame #77 of 564 skipped from refinement
Frame #85 of 564 skipped from refinement
Frame #171 of 564 skipped from refinement
Frame #179 of 564 skipped from refinement
Frame #187 of 564 skipped from refinement
Frame #200 of 564 skipped from refinement
Frame #210 of 564 skipped from refinement
Frame #214 of 564 skipped from refinement
Frame #218 of 564 skipped from refinement
Frame #220 of 564 skipped from refinement
Frame #230 of 564 skipped from refinement
Frame #251 of 564 skipped from refinement
Frame #276 of 564 skipped from refinement
Frame #290 of 564 skipped from refinement
Frame #296 of 564 skipped from refinement
Frame #353 of 564 skipped from refinement
Frame #357 of 564 skipped from refinement
Frame #363 of 564 skipped from refinement
Frame #427 of 564 skipped from refinement
Frame #436 of 564 skipped from refinement
Frame #439 of 564 skipped from refinement
Frame #454 of 564 skipped from refinement
Frame #463 of 564 skipped from refinement
Frame #470 of 564 skipped from refinement
Frame #484 of 564 skipped from refinement
Frame #490 of 564 skipped from refinement
Frame #515 of 564 skipped from refinement
Frame #522 of 564 skipped from refinement
Frame #540 of 564 skipped from refinement
Frame #554 of 564 skipped from refinement
Frame #557 of 564 skipped from refinement
Frame #561 of 564 skipped from refinement
37 frames need to be skipped from refinement, because of missing redundant and/or observable data
646 unique data precomputed (should be 646)
646 unique data with 1767 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 1767 removed 0 = 1767, unique = 646)
646 unique data precomputed (should be 646)
646 unique data with 1767 observations
RMS deviation of equivalent data = 0.03984
Rint = 0.03400
1 observations identified as outliers and rejected
1433 observations used for refinement and 333 observations used for validation
 Test data:	Rint=   0.03703,  wR=   0.04419
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03001,  wR=   0.03535,  Acormin=0.963,  Acormax=1.033, Acor_av=1.004
 Test data:	Rint=   0.03439,  wR=   0.04120
 F test:    Probability=0.808, F=     1.131
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02906,  wR=   0.03437,  Acormin=0.943,  Acormax=1.039, Acor_av=1.000
 Test data:	Rint=   0.03318,  wR=   0.03981
 F test:    Probability=0.897, F=     1.197
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02652,  wR=   0.03203,  Acormin=0.930,  Acormax=1.055, Acor_av=0.997
 Test data:	Rint=   0.02992,  wR=   0.03676
 F test:    Probability=0.993, F=     1.427
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02611,  wR=   0.03147,  Acormin=0.937,  Acormax=1.059, Acor_av=0.998
 Test data:	Rint=   0.02968,  wR=   0.03646
 F test:    Probability=0.501, F=     1.000
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02467,  wR=   0.02988,  Acormin=0.939,  Acormax=1.067, Acor_av=0.996
 Test data:	Rint=   0.02932,  wR=   0.03556
 F test:    Probability=0.000, F=     0.986
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02545,  wR=   0.03066,  Acormin=0.930,  Acormax=1.069, Acor_av=0.999
 Test data:	Rint=   0.02957,  wR=   0.03622
 F test:    Probability=0.000, F=     0.954
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02538,  wR=   0.03054,  Acormin=0.934,  Acormax=1.069, Acor_av=0.998
 Test data:	Rint=   0.02945,  wR=   0.03610
 F test:    Probability=0.000, F=     0.945
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02392,  wR=   0.02914,  Acormin=0.939,  Acormax=1.072, Acor_av=0.997
 Test data:	Rint=   0.02949,  wR=   0.03556
 F test:    Probability=0.000, F=     0.905
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02339,  wR=   0.02881,  Acormin=0.925,  Acormax=1.076, Acor_av=0.997
 Test data:	Rint=   0.03009,  wR=   0.03655
 F test:    Probability=0.000, F=     0.812
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02421,  wR=   0.02929,  Acormin=0.923,  Acormax=1.090, Acor_av=0.996
 Test data:	Rint=   0.02983,  wR=   0.03598
 F test:    Probability=0.000, F=     0.847
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02410,  wR=   0.02921,  Acormin=0.927,  Acormax=1.090, Acor_av=0.996
 Test data:	Rint=   0.02973,  wR=   0.03588
 F test:    Probability=0.000, F=     0.837
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02317,  wR=   0.02844,  Acormin=0.934,  Acormax=1.078, Acor_av=0.997
 Test data:	Rint=   0.02997,  wR=   0.03590
 F test:    Probability=0.000, F=     0.787
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02302,  wR=   0.02825,  Acormin=0.912,  Acormax=1.074, Acor_av=0.997
 Test data:	Rint=   0.03004,  wR=   0.03628
 F test:    Probability=0.000, F=     0.726
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02275,  wR=   0.02786,  Acormin=0.919,  Acormax=1.079, Acor_av=0.997
 Test data:	Rint=   0.02988,  wR=   0.03630
 F test:    Probability=0.000, F=     0.654

Final absorption model (ne=4, no=0):
   Rint=   0.02992, Acormin=0.930, Acormax=1.055, Acor_av=0.997

Combined refinement in use
Rint:    0.03508
There are 527 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 540 pars with 146070 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03984
Using Levenberg-Marquardt:    0.00010
New wR=   0.02370
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03400 with corrections    0.01844
Rint for all data:        0.03508 with corrections    0.01957
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02370
Using Levenberg-Marquardt:    0.00001
New wR=   0.02355
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03400 with corrections    0.01814
Rint for all data:        0.03508 with corrections    0.01927
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02355
Using Levenberg-Marquardt:    0.00000
New wR=   0.02350
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03400 with corrections    0.01804
Rint for all data:        0.03508 with corrections    0.01917
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02350
Using Levenberg-Marquardt:    0.00000
New wR=   0.02348
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03400 with corrections    0.01799
Rint for all data:        0.03508 with corrections    0.01912
Final wR=   0.02348
Final frame scales: Min=  0.8898 Max=  1.0688
Final absorption correction factors: Amin=  0.9589 Amax=  1.0317
PROFFIT INFO: Inet (after scale3 abspack): min=-580.6815 max=1881070.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.5090 max=7537.2466

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/9 frame:1/202
5269 reflections read from tmp file
835 reflections are rejected (15 as outliers, 820 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7+
Number of groups:       0   1006    356    141     83     52      9

Initial Chi^2=   0.33609
Cycle 1, Chi^2=   0.94861
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.04354*<F2>)^2
Cycle 2, Chi^2=   0.99561
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03617*<F2>)^2
Cycle 3, Chi^2=   0.99879
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03275*<F2>)^2
Cycle 4, Chi^2=   0.99975
Current error model SIG(F2)^2 =   0.46*(I_RAW + I_BACK)+(0.03087*<F2>)^2
Cycle 5, Chi^2=   1.00000
Current error model SIG(F2)^2 =   0.47*(I_RAW + I_BACK)+(0.02983*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   0.47*(I_RAW + I_BACK)+(0.02983*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1881071-    116481           526        258472.79          31.29     100.00
    116212-     40022           526         72043.14          27.64     100.00
     39988-     13288           526         25413.15          21.84     100.00
     13283-      2883           526          7198.20          13.63     100.00
      2840-       141           526           924.35           4.10      53.23
       141-        65           526            86.81           0.72       0.38
        65-       -19           526            45.78           0.46       0.00
       -19-       -61           526           -47.51          -0.47       0.00
       -61-       -76           526           -68.74          -0.53       0.00
       -76-      -581           535          -130.29          -0.92       0.00
------------------------------------------------------------------------------------
   1881071-      -581          5269         36331.38           9.76      45.28
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.70           526         91420.43          13.06       45.06
      1.70-      1.44           526         51343.58          10.58       41.83
      1.44-      1.32           526         59413.37          10.53       44.68
      1.32-      1.22           526         40105.58          10.93       50.00
      1.22-      1.14           526         31336.48           9.28       45.25
      1.14-      1.06           526         22456.38           8.58       47.34
      1.06-      0.98           526         19846.96           7.76       41.44
      0.98-      0.91           526         22448.79           9.68       49.24
      0.91-      0.87           526         12892.78           7.79       41.25
      0.87-      0.79           535         12457.94           9.38       46.73
------------------------------------------------------------------------------------
     12.27-      0.79          5269         36331.38           9.76       45.28
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.70           526         91420.43          13.06       45.06
     12.27-      1.44          1052         71382.00          11.82       43.44
     12.27-      1.32          1578         67392.46          11.39       43.85
     12.27-      1.22          2104         60570.74          11.28       45.39
     12.27-      1.14          2630         54723.89          10.88       45.36
     12.27-      1.06          3156         49345.97          10.49       45.69
     12.27-      0.98          3682         45131.82          10.10       45.08
     12.27-      0.91          4208         42296.44          10.05       45.60
     12.27-      0.87          4734         39029.37           9.80       45.12
     12.27-      0.79          5269         36331.38           9.76       45.28
------------------------------------------------------------------------------------
     12.27-      0.79          5269         36331.38           9.76       45.28
 
Scale applied to data: s=0.531612 (maximum obs:1881070.500,used system gain:1.0)!

Without outlier rejection...
Rint      0.019; Rsigma      0.036:  data 5269  -> merged 2469
With outlier rejection (X-ray)...
Rint      0.019; Rsigma      0.036:  data 5240  -> merged 2469
Rejected total: 29, method kkm 28, method Blessing 1

Completeness
direct cell (a, b, c) = (13.108, 8.506, 14.072), (alpha, beta, gamma) = (90.000, 119.242, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791949, 12.278302


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86      204      263     1.83    77.57      373
   1.86 -    1.45      245      263     2.57    93.16      629
   1.45 -    1.27      263      263     3.16   100.00      830
   1.26 -    1.15      262      263     2.83    99.62      742
   1.15 -    1.06      241      263     2.39    91.63      575
   1.06 -    1.00      237      263     1.70    90.11      404
   1.00 -    0.95      220      263     1.63    83.65      359
   0.95 -    0.90      227      263     1.77    86.31      402
   0.90 -    0.87      206      263     1.81    78.33      372
   0.87 -    0.84      201      266     1.65    75.56      332
 ---------------------------------------------------------------
  14.04 -    0.84     2306     2633     2.18    87.58     5018
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:41:58 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.113022   8.508238  14.068507  89.9343 119.2845  90.0042 

    5240 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.73



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2624   2627   2605   2607   3928   3487   3504   5240


N (int>3sigma) =      0   1147   1147      0   1113   1147   1553   1585   2361


Mean intensity =    0.0   21.0   21.0   -0.0   17.0   14.0   18.5   19.3   19.4


Mean int/sigma =    0.0    9.8    9.8   -0.1    9.0    6.5    9.6    9.8    9.7

Lattice type: C chosen          Volume:      1369.01

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.815    7.816   12.986   99.01  101.46  114.05 

Niggli form:     a.a =    61.081      b.b =    61.089      c.c =   168.637
                 b.c =   -15.902      a.c =   -20.160      a.b =   -24.890 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.130    MONOCLINIC C-lattice R(int) = 0.018 [  1394] Vol =   1369.0
Cell:   13.113   8.508  13.762   89.94  116.92   90.00    Volume:      1369.01
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.016 [   834] Vol =    684.5
Cell:    7.815   7.816  12.986   99.01  101.46  114.05    Volume:       684.51
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2607   2608   2605   2624   3910   3487   3521   5240


N (int>3sigma) =      0   1113   1113      0   1147   1113   1553   1598   2361


Mean intensity =    0.0   17.0   16.9   -0.0   21.0   11.3   18.5   18.3   19.4


Mean int/sigma =    0.0    9.0    9.0   -0.1    9.8    6.0    9.6    9.8    9.7


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.001 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        63   109
 N I>3s   53     2
 <I>    35.9   0.0
 <I/s>  18.9   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     1215        13.113 8.508 13.762  89.94 116.92 90.00
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1215        22.908 8.508 13.113  90.00 147.61 89.96
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     1240        13.762 8.508 22.908  89.96 149.31 90.06
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.018     1364        13.113 8.508 13.762  89.94 116.92 90.00
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.018     1364        22.908 8.508 13.113  90.00 147.61 89.96
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.018     1394        13.762 8.508 22.908  89.96 149.31 90.06

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.113022   8.508238  13.762199  89.9368 116.9232  89.9958
ZERR    4.00   0.000888   0.000578   0.000494   0.0109   0.0040   0.0055
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1867009-    99298      600      597      246    2.4    240131.97    31.05    0.014    0.014
     99128-    34920      544      543      246    2.2     61529.56    26.86    0.024    0.025
     34678-    11596      513      507      246    2.1     21318.97    20.67    0.039    0.041
     11575-     2131      516      505      246    2.1      5764.85    12.33    0.062    0.064
      2119-       92      502      496      246    2.0       618.26     3.11    0.196    0.218
        91-       42      447      445      246    1.8        63.75     0.54    0.619    0.881
        42-        0      597      597      246    2.4        18.51     0.16    0.943    4.127
         0-      -41      634      634      246    2.6       -19.72    -0.18    0.903    3.545
       -41-      -75      464      464      246    1.9       -60.37    -0.50    0.368    0.425
       -76-     -581      452      452      255    1.8      -119.22    -0.81    0.366    0.373
-------------------------------------------------------------------------------------------
   1867009-     -581     5269     5240     2469    2.1     36400.95     9.73    0.019    0.019
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.74      474      469      246             1.9     99751.73    13.93    0.012    0.012     0.031
1.73-1.42      677      672      246             2.7     53145.93    11.11    0.018    0.018     0.034
1.42-1.25      766      760      246             3.1     51108.89     9.91    0.018    0.019     0.035
1.25-1.14      706      702      246             2.9     31390.78     9.59    0.023    0.024     0.039
1.14-1.06      589      584      246             2.4     21769.18     8.61    0.024    0.024     0.043
1.06-0.99      404      403      246             1.6     19666.37     7.54    0.031    0.031     0.043
0.99-0.93      407      407      246             1.7     21800.20     9.11    0.022    0.022     0.042
0.93-0.89      446      444      246             1.8     16921.88     8.63    0.023    0.024     0.043
0.89-0.85      421      421      246             1.7     13968.80     8.26    0.030    0.030     0.043
0.85-0.79      379      378      255             1.5     11795.40     9.66    0.030    0.032     0.043
------------------------------------------------------------------------------------------------------
 inf-0.79     5269     5240     2469             2.1     36400.95     9.73    0.019    0.019     0.036
 inf-0.84     5046     5018     2306             2.2     37571.98     9.79    0.019    0.019     0.036
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.74      469      315      246   78.1      1.9     99751.73    21.74    0.012    0.020
1.73-1.42      672      254      246   96.9      2.7     53145.93    20.97    0.018    0.020
1.42-1.25      760      246      246  100.0      3.1     51108.89    18.79    0.018    0.020
1.25-1.14      702      247      246   99.6      2.9     31390.78    17.97    0.023    0.023
1.14-1.06      584      268      246   91.8      2.4     21769.18    14.27    0.024    0.027
1.06-0.99      403      275      246   89.5      1.6     19666.37    10.28    0.031    0.031
0.99-0.93      407      302      246   81.5      1.7     21800.20    12.39    0.022    0.029
0.93-0.89      444      284      246   86.6      1.8     16921.88    12.36    0.023    0.029
0.89-0.85      421      316      246   77.8      1.7     13968.80    11.68    0.030    0.029
0.85-0.79      378      589      255   43.3      1.5     11795.40    13.31    0.030    0.028
--------------------------------------------------------------------------------------------
 inf-0.79     5240     3096     2469   79.7      2.1     36400.95    16.06    0.019    0.023
 inf-0.84     5018     2633     2306   87.6      2.2     37571.98    16.30    0.019    0.023
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050398   -0.089982   -0.108860   (  0.000009    0.000013    0.000008 )
      -0.099903    0.117892   -0.047995   (  0.000007    0.000010    0.000006 )
       0.069579    0.103875   -0.040107   (  0.000009    0.000012    0.000008 )
   M - matrix:
       0.017362   -0.000015    0.007491   (  0.000002    0.000002    0.000001 )
      -0.000015    0.032785   -0.000029   (  0.000002    0.000004    0.000002 )
       0.007491   -0.000029    0.015763   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050398   -0.089982   -0.108860   (  0.000009    0.000013    0.000008 )
      -0.099903    0.117892   -0.047995   (  0.000007    0.000010    0.000006 )
       0.069579    0.103875   -0.040107   (  0.000009    0.000012    0.000008 )
   M - matrix:
       0.017373    0.000000    0.007486   (  0.000002    0.000000    0.000002 )
       0.000000    0.032798    0.000000   (  0.000000    0.000004    0.000000 )
       0.007486    0.000000    0.015742   (  0.000002    0.000000    0.000002 )
    unit cell:
      13.1130(9)   8.5082(6) 13.7622(10)       
      89.937(6)  116.923(7)  89.996(6)   
      V = 1369.01(17) 
    unit cell:
      13.1078(12)   8.5063(5) 13.7702(11)       
      90.0        116.917(11) 90.0        
      V = 1369.01(18) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 94.500,41 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.685)
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=76.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=517.0000
PROFFIT INFO: num of signal pixels: min=83 max=633
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1685    2891    3144    3264    3398    3954    4876    6150    7446    7852    7930
Percent     21.2    36.5    39.6    41.2    42.8    49.9    61.5    77.6    93.9    99.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5299    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5299    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    204793           266        366139.42          92.56     100.00
    204141-    112841           266        153168.37          53.04     100.00
    112231-     68690           266         88783.68          39.74     100.00
     68658-     39758           266         52958.40          31.92     100.00
     39731-     23859           266         31297.99          23.28     100.00
     23825-     12746           266         17953.76          17.86     100.00
     12704-      6366           266          9288.82          12.55     100.00
      6362-      2530           266          4253.77           8.12     100.00
      2524-       458           266          1369.80           4.20      76.69
       453-      -338           267           109.17           0.55       0.37
------------------------------------------------------------------------------------
   1920016-      -338          2661         72505.10          28.37      87.67
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.72           266        183170.52          69.36       86.84
      1.72-      1.44           266        105859.65          36.22       86.47
      1.44-      1.31           266        124229.97          35.59       92.11
      1.31-      1.22           266         71676.79          25.49       90.23
      1.22-      1.14           266         62076.51          22.42       84.59
      1.14-      1.06           266         44299.51          18.45       87.59
      1.06-      0.98           266         41298.70          17.97       85.71
      0.98-      0.92           266         41855.16          20.40       90.60
      0.91-      0.86           266         27617.18          18.05       87.22
      0.86-      0.79           267         23152.57          19.79       85.39
------------------------------------------------------------------------------------
     12.27-      0.79          2661         72505.10          28.37       87.67
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:41:58 2024
Sorting 2661 observations
647 unique observations with >     7.00 F2/sig(F2)
2661 observations in 9 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      39    1116
Total number of frames 1116
Maximum number of 647 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2661 observations in 9 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      19     564
Total number of frames 564
Frame #77 of 564 skipped from refinement
Frame #187 of 564 skipped from refinement
Frame #210 of 564 skipped from refinement
Frame #220 of 564 skipped from refinement
Frame #230 of 564 skipped from refinement
Frame #276 of 564 skipped from refinement
Frame #439 of 564 skipped from refinement
Frame #454 of 564 skipped from refinement
Frame #484 of 564 skipped from refinement
Frame #554 of 564 skipped from refinement
Frame #561 of 564 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
2065 observations >     7.00 F2/sig(F2)
2065 observations in 9 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      19     564
Total number of frames 564
Frame #16 of 564 skipped from refinement
Frame #77 of 564 skipped from refinement
Frame #85 of 564 skipped from refinement
Frame #171 of 564 skipped from refinement
Frame #179 of 564 skipped from refinement
Frame #187 of 564 skipped from refinement
Frame #200 of 564 skipped from refinement
Frame #210 of 564 skipped from refinement
Frame #214 of 564 skipped from refinement
Frame #218 of 564 skipped from refinement
Frame #220 of 564 skipped from refinement
Frame #230 of 564 skipped from refinement
Frame #251 of 564 skipped from refinement
Frame #276 of 564 skipped from refinement
Frame #290 of 564 skipped from refinement
Frame #296 of 564 skipped from refinement
Frame #427 of 564 skipped from refinement
Frame #436 of 564 skipped from refinement
Frame #439 of 564 skipped from refinement
Frame #454 of 564 skipped from refinement
Frame #463 of 564 skipped from refinement
Frame #470 of 564 skipped from refinement
Frame #484 of 564 skipped from refinement
Frame #490 of 564 skipped from refinement
Frame #515 of 564 skipped from refinement
Frame #522 of 564 skipped from refinement
Frame #540 of 564 skipped from refinement
Frame #554 of 564 skipped from refinement
Frame #561 of 564 skipped from refinement
29 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 2065 removed 298 = 1767, unique = 646)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
1767 observations in 9 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      19     564
Total number of frames 564
Frame #16 of 564 skipped from refinement
Frame #33 of 564 skipped from refinement
Frame #37 of 564 skipped from refinement
Frame #46 of 564 skipped from refinement
Frame #73 of 564 skipped from refinement
Frame #77 of 564 skipped from refinement
Frame #85 of 564 skipped from refinement
Frame #171 of 564 skipped from refinement
Frame #179 of 564 skipped from refinement
Frame #187 of 564 skipped from refinement
Frame #200 of 564 skipped from refinement
Frame #210 of 564 skipped from refinement
Frame #214 of 564 skipped from refinement
Frame #218 of 564 skipped from refinement
Frame #220 of 564 skipped from refinement
Frame #230 of 564 skipped from refinement
Frame #251 of 564 skipped from refinement
Frame #276 of 564 skipped from refinement
Frame #290 of 564 skipped from refinement
Frame #296 of 564 skipped from refinement
Frame #353 of 564 skipped from refinement
Frame #357 of 564 skipped from refinement
Frame #363 of 564 skipped from refinement
Frame #427 of 564 skipped from refinement
Frame #436 of 564 skipped from refinement
Frame #439 of 564 skipped from refinement
Frame #454 of 564 skipped from refinement
Frame #463 of 564 skipped from refinement
Frame #470 of 564 skipped from refinement
Frame #484 of 564 skipped from refinement
Frame #490 of 564 skipped from refinement
Frame #515 of 564 skipped from refinement
Frame #522 of 564 skipped from refinement
Frame #540 of 564 skipped from refinement
Frame #554 of 564 skipped from refinement
Frame #557 of 564 skipped from refinement
Frame #561 of 564 skipped from refinement
37 frames need to be skipped from refinement, because of missing redundant and/or observable data
646 unique data precomputed (should be 646)
646 unique data with 1767 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 1767 removed 0 = 1767, unique = 646)
646 unique data precomputed (should be 646)
646 unique data with 1767 observations
RMS deviation of equivalent data = 0.03984
Rint = 0.03400
1 observations identified as outliers and rejected
1416 observations used for refinement and 350 observations used for validation
 Test data:	Rint=   0.03018,  wR=   0.03666
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03136,  wR=   0.03673,  Acormin=0.958,  Acormax=1.038, Acor_av=1.006
 Test data:	Rint=   0.02881,  wR=   0.03527
 F test:    Probability=0.698, F=     1.073
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.02995,  wR=   0.03535,  Acormin=0.935,  Acormax=1.044, Acor_av=1.001
 Test data:	Rint=   0.02809,  wR=   0.03483
 F test:    Probability=0.784, F=     1.113
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02719,  wR=   0.03281,  Acormin=0.919,  Acormax=1.056, Acor_av=0.996
 Test data:	Rint=   0.02674,  wR=   0.03263
 F test:    Probability=0.901, F=     1.194
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02679,  wR=   0.03233,  Acormin=0.927,  Acormax=1.058, Acor_av=0.998
 Test data:	Rint=   0.02606,  wR=   0.03205
 F test:    Probability=0.939, F=     1.238
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02523,  wR=   0.03056,  Acormin=0.921,  Acormax=1.055, Acor_av=0.996
 Test data:	Rint=   0.02467,  wR=   0.03043
 F test:    Probability=0.981, F=     1.334
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02564,  wR=   0.03096,  Acormin=0.919,  Acormax=1.068, Acor_av=0.997
 Test data:	Rint=   0.02770,  wR=   0.03404
 F test:    Probability=0.000, F=     0.781
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02541,  wR=   0.03072,  Acormin=0.922,  Acormax=1.067, Acor_av=0.998
 Test data:	Rint=   0.02770,  wR=   0.03406
 F test:    Probability=0.000, F=     0.769
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02430,  wR=   0.02950,  Acormin=0.913,  Acormax=1.076, Acor_av=0.997
 Test data:	Rint=   0.02560,  wR=   0.03160
 F test:    Probability=0.000, F=     0.868
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02403,  wR=   0.02938,  Acormin=0.906,  Acormax=1.077, Acor_av=0.997
 Test data:	Rint=   0.02606,  wR=   0.03196
 F test:    Probability=0.000, F=     0.787
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02432,  wR=   0.02940,  Acormin=0.906,  Acormax=1.071, Acor_av=0.998
 Test data:	Rint=   0.02743,  wR=   0.03420
 F test:    Probability=0.000, F=     0.727
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02418,  wR=   0.02927,  Acormin=0.910,  Acormax=1.064, Acor_av=0.996
 Test data:	Rint=   0.02766,  wR=   0.03448
 F test:    Probability=0.000, F=     0.703
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02369,  wR=   0.02879,  Acormin=0.918,  Acormax=1.063, Acor_av=0.997
 Test data:	Rint=   0.02611,  wR=   0.03225
 F test:    Probability=0.000, F=     0.757
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02344,  wR=   0.02861,  Acormin=0.914,  Acormax=1.066, Acor_av=0.997
 Test data:	Rint=   0.02649,  wR=   0.03261
 F test:    Probability=0.000, F=     0.687
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02325,  wR=   0.02819,  Acormin=0.901,  Acormax=1.071, Acor_av=0.997
 Test data:	Rint=   0.02646,  wR=   0.03238
 F test:    Probability=0.000, F=     0.622

Final absorption model (ne=4, no=3):
   Rint=   0.02467, Acormin=0.921, Acormax=1.055, Acor_av=0.996

Combined refinement in use
Rint:    0.03441
There are 527 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 3 (24 parameters)
Refinement control: 550 pars with 151525 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.03984
Using Levenberg-Marquardt:    0.00010
New wR=   0.02332
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03400 with corrections    0.01793
Rint for all data:        0.03441 with corrections    0.01837
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02332
Using Levenberg-Marquardt:    0.00001
New wR=   0.02326
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03400 with corrections    0.01777
Rint for all data:        0.03441 with corrections    0.01821
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02326
Using Levenberg-Marquardt:    0.00000
New wR=   0.02328
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03400 with corrections    0.01774
Rint for all data:        0.03441 with corrections    0.01818
Final wR=   0.02328
Final frame scales: Min=  0.8930 Max=  1.0651
Final absorption correction factors: Amin=  0.9462 Amax=  1.0347
PROFFIT INFO: Inet (after scale3 abspack): min=-334.7570 max=1890105.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.2429 max=7580.2080

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/9 frame:1/201
2661 reflections read from tmp file
424 reflections are rejected (15 as outliers, 409 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7+
Number of groups:       0    507    176     73     44     27      3

Initial Chi^2=   0.40049
Cycle 1, Chi^2=   0.91416
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.02245*<F2>)^2
Cycle 2, Chi^2=   0.99934
Current error model SIG(F2)^2 =   1.12*(I_RAW + I_BACK)+(0.01379*<F2>)^2
Cycle 3, Chi^2=   1.00010
Current error model SIG(F2)^2 =   1.14*(I_RAW + I_BACK)+(0.01314*<F2>)^2
Cycle 4, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.14*(I_RAW + I_BACK)+(0.01310*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.14*(I_RAW + I_BACK)+(0.01310*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1890106-    203278           266        361965.80          53.40     100.00
    203220-    114150           266        152524.55          40.65     100.00
    113022-     68275           266         88616.20          32.62     100.00
     68263-     39551           266         53137.98          26.98     100.00
     39512-     24196           266         31330.91          20.55     100.00
     24167-     12857           266         17977.15          16.02     100.00
     12844-      6284           266          9319.97          11.41     100.00
      6277-      2579           266          4274.43           7.44     100.00
      2572-       463           266          1375.88           3.85      71.43
       457-      -335           267           108.47           0.55       0.00
------------------------------------------------------------------------------------
   1890106-      -335          2661         72036.09          21.34      87.11
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.72           266        180444.72          38.87       86.47
      1.72-      1.44           266        104748.65          27.37       85.71
      1.44-      1.31           266        123924.75          26.70       91.35
      1.31-      1.22           266         71272.98          20.87       90.23
      1.22-      1.14           266         61498.88          18.56       84.21
      1.14-      1.06           266         44418.27          15.75       86.47
      1.06-      0.98           266         41187.28          15.38       84.59
      0.98-      0.92           266         41962.78          17.41       90.60
      0.91-      0.86           266         27981.53          15.59       86.84
      0.86-      0.79           267         23105.05          16.92       84.64
------------------------------------------------------------------------------------
     12.27-      0.79          2661         72036.09          21.34       87.11
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.72           266        180444.72          38.87       86.47
     12.27-      1.44           532        142596.69          33.12       86.09
     12.27-      1.31           798        136372.71          30.98       87.84
     12.27-      1.22          1064        120097.78          28.45       88.44
     12.27-      1.14          1330        108378.00          26.47       87.59
     12.27-      1.06          1596         97718.04          24.68       87.41
     12.27-      0.98          1862         89642.22          23.36       87.00
     12.27-      0.92          2128         83682.29          22.61       87.45
     12.27-      0.86          2394         77493.32          21.83       87.39
     12.27-      0.79          2661         72036.09          21.34       87.11
------------------------------------------------------------------------------------
     12.27-      0.79          2661         72036.09          21.34       87.11
 
Scale applied to data: s=0.529070 (maximum obs:1890105.500,used system gain:1.0)!

Without outlier rejection...
Rint      0.018; Rsigma      0.027:  data 2661  -> merged 1241
With outlier rejection (X-ray)...
Rint      0.018; Rsigma      0.027:  data 2649  -> merged 1241
Rejected total: 12, method kkm 12, method Blessing 0

Completeness
direct cell (a, b, c) = (13.108, 8.506, 13.770), (alpha, beta, gamma) = (90.000, 116.917, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791974, 12.278302


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86      107      132     1.83    81.06      196
   1.84 -    1.45      121      132     2.58    91.67      312
   1.44 -    1.27      132      132     3.12   100.00      412
   1.26 -    1.14      131      132     2.96    99.24      388
   1.14 -    1.06      124      132     2.39    93.94      296
   1.06 -    1.00      116      132     1.72    87.88      199
   0.99 -    0.95      113      132     1.60    85.61      181
   0.95 -    0.90      112      132     1.76    84.85      197
   0.90 -    0.86      104      132     1.83    78.79      190
   0.86 -    0.84      102      133     1.69    76.69      172
 ---------------------------------------------------------------
  14.04 -    0.84     1162     1321     2.19    87.96     2543
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:41:58 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.113022   8.508238  14.068507  89.9343 119.2845  90.0042 

    5240 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.73



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2624   2627   2605   2607   3928   3487   3504   5240


N (int>3sigma) =      0   1147   1147      0   1113   1147   1553   1585   2361


Mean intensity =    0.0   21.0   21.0   -0.0   17.0   14.0   18.5   19.3   19.4


Mean int/sigma =    0.0    9.8    9.8   -0.1    9.0    6.5    9.6    9.8    9.7

Lattice type: C chosen          Volume:      1369.01

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.815    7.816   12.986   99.01  101.46  114.05 

Niggli form:     a.a =    61.081      b.b =    61.089      c.c =   168.637
                 b.c =   -15.902      a.c =   -20.160      a.b =   -24.890 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.130    MONOCLINIC C-lattice R(int) = 0.018 [  1394] Vol =   1369.0
Cell:   13.113   8.508  13.762   89.94  116.92   90.00    Volume:      1369.01
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.016 [   834] Vol =    684.5
Cell:    7.815   7.816  12.986   99.01  101.46  114.05    Volume:       684.51
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2607   2608   2605   2624   3910   3487   3521   5240


N (int>3sigma) =      0   1113   1113      0   1147   1113   1553   1598   2361


Mean intensity =    0.0   17.0   16.9   -0.0   21.0   11.3   18.5   18.3   19.4


Mean int/sigma =    0.0    9.0    9.0   -0.1    9.8    6.0    9.6    9.8    9.7


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.001 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        63   109
 N I>3s   53     2
 <I>    35.9   0.0
 <I/s>  18.9   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     1215        13.113 8.508 13.762  89.94 116.92 90.00
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1215        22.908 8.508 13.113  90.00 147.61 89.96
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     1240        13.762 8.508 22.908  89.96 149.31 90.06
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.018     1364        13.113 8.508 13.762  89.94 116.92 90.00
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.018     1364        22.908 8.508 13.113  90.00 147.61 89.96
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.018     1394        13.762 8.508 22.908  89.96 149.31 90.06

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.113022   8.508238  13.762199  89.9368 116.9232  89.9958
ZERR    4.00   0.000888   0.000578   0.000494   0.0109   0.0040   0.0055
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1883217-   175721      329      326      124    2.6    329009.24    51.66    0.012    0.012
    175448-    98566      276      273      124    2.2    131687.81    38.28    0.016    0.016
     98253-    57353      286      286      124    2.3     76338.35    31.03    0.020    0.022
     56909-    34273      261      260      124    2.1     43699.54    24.48    0.028    0.028
     34071-    20784      254      254      124    2.0     26820.57    19.28    0.038    0.039
     20611-    11359      263      262      124    2.1     15006.81    14.37    0.047    0.048
     11346-     5375      245      243      124    2.0      7796.16    10.47    0.060    0.060
      5304-     1891      281      279      124    2.3      3519.22     6.71    0.082    0.086
      1868-      214      272      272      124    2.2       887.21     2.80    0.187    0.203
       202-     -335      194      194      125    1.6        47.90     0.29    0.590    0.761
-------------------------------------------------------------------------------------------
   1883217-     -335     2661     2649     1241    2.1     71828.46    21.30    0.018    0.018
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.76      244      241      124             1.9    181438.84    39.51    0.011    0.011     0.017
1.76-1.42      336      336      124             2.7    109626.17    27.77    0.017    0.018     0.024
1.42-1.26      376      373      124             3.0    106213.89    24.24    0.016    0.017     0.025
1.25-1.14      372      371      124             3.0     61884.40    19.04    0.021    0.022     0.033
1.14-1.06      298      297      124             2.4     42861.50    15.55    0.023    0.023     0.040
1.06-0.99      209      208      124             1.7     42367.85    15.35    0.024    0.024     0.038
0.99-0.93      198      198      124             1.6     42605.55    17.52    0.020    0.020     0.039
0.93-0.89      225      223      124             1.8     32463.64    16.03    0.022    0.023     0.040
0.89-0.85      217      217      124             1.8     27783.36    16.23    0.027    0.028     0.039
0.85-0.79      186      185      125             1.5     21020.98    16.71    0.030    0.032     0.040
------------------------------------------------------------------------------------------------------
 inf-0.79     2661     2649     1241             2.1     71828.46    21.30    0.018    0.018     0.027
 inf-0.84     2552     2541     1161             2.2     74011.33    21.48    0.017    0.018     0.027
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.76      241      155      124   80.0      1.9    181438.84    60.02    0.011    0.011
1.76-1.42      336      129      124   96.1      2.7    109626.17    52.86    0.017    0.014
1.42-1.26      373      124      124  100.0      3.0    106213.89    46.35    0.016    0.015
1.25-1.14      371      125      124   99.2      3.0     61884.40    36.06    0.021    0.020
1.14-1.06      297      133      124   93.2      2.4     42861.50    25.65    0.023    0.024
1.06-0.99      208      140      124   88.6      1.7     42367.85    20.82    0.024    0.028
0.99-0.93      198      153      124   81.0      1.6     42605.55    23.61    0.020    0.027
0.93-0.89      223      145      124   85.5      1.8     32463.64    22.90    0.022    0.027
0.89-0.85      217      159      124   78.0      1.8     27783.36    23.58    0.027    0.026
0.85-0.79      185      284      125   44.0      1.5     21020.98    22.32    0.030    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     2649     1548     1241   80.2      2.1     71828.46    35.44    0.018    0.017
 inf-0.84     2541     1317     1161   88.2      2.2     74011.33    36.03    0.017    0.017
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.06810 8.49323 14.04151 89.99743 119.30562 89.83721
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:42:20 2024)
ID: 15908; threads 117; handles 6814; mem 845592.00 (6965676.00)kB; time: 12w 4d 20h 45m 28s

MEMORY INFO: Memory PF:20548.0, Ph:12252.0, V:6802.0;  
MEMORY INFO: Process info - Handles: 6815, Memory: PF:826.3,peak PF: 1472.8, WS: 620.6, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20549.0, Ph:12252.0, V:6804.0;  
MEMORY INFO: Process info - Handles: 6815, Memory: PF:828.1,peak PF: 1472.8, WS: 622.4, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:42:20 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000009    0.000013    0.000008 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000010    0.000006 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000012    0.000008 )
     13.06178 (    0.00088 )     8.54340 (    0.00058 )    14.10224 (    0.00096 )
     89.93928 (    0.00552 )   119.45447 (    0.00705 )    89.58629 (    0.00550 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:42:20 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000009    0.000013    0.000008 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000010    0.000006 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000012    0.000008 )
   M - matrix:
       0.018143   -0.000014    0.008272   (  0.000002    0.000002    0.000002 )
      -0.000014    0.032785   -0.000029   (  0.000002    0.000004    0.000002 )
       0.008272   -0.000029    0.015763   (  0.000002    0.000002    0.000002 )
    unit cell:
      13.0618(9)   8.5434(6) 14.1022(10)       
      89.939(5)  119.454(7)  89.586(5)   
      V = 1370.24(16) 
    unit cell:
      13.1078(12)   8.5063(5) 14.0715(12)       
      90.0        119.242(12) 90.0        
      V = 1369.01(19) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=47, end=96,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_47.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_47.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_47.rpb
PROFFITPEAK info: 227 peaks in the peak location table
UB fit with 100 obs out of 112 (total:112,skipped:0) (89.29%)
   UB - matrix:
       0.058774    0.089498    0.108051   (  0.000136    0.000111    0.000097 )
      -0.050811   -0.119046    0.048145   (  0.000162    0.000133    0.000116 )
       0.109446   -0.102288    0.039018   (  0.000108    0.000088    0.000077 )
   M - matrix:
       0.018015    0.000114    0.008175   (  0.000033    0.000029    0.000021 )
       0.000114    0.032645   -0.000052   (  0.000029    0.000041    0.000023 )
       0.008175   -0.000052    0.015515   (  0.000021    0.000023    0.000025 )
    unit cell:
      13.159(13)   8.527(8) 14.179(13)       
      89.70(8)   119.27(10) 90.38(8)   
      V = 1388(2) 
UB fit with 100 obs out of 112 (total:112,skipped:0) (89.29%)
   UB - matrix:
       0.058774    0.089498    0.108051   (  0.000136    0.000111    0.000097 )
      -0.050811   -0.119046    0.048145   (  0.000162    0.000133    0.000116 )
       0.109446   -0.102288    0.039018   (  0.000108    0.000088    0.000077 )
   M - matrix:
       0.018015    0.000114    0.008175   (  0.000033    0.000029    0.000021 )
       0.000114    0.032645   -0.000052   (  0.000029    0.000041    0.000023 )
       0.008175   -0.000052    0.015515   (  0.000021    0.000023    0.000025 )
    unit cell:
      13.159(13)   8.527(8) 14.179(13)       
      89.70(8)   119.27(10) 90.38(8)   
      V = 1388(2) 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
   No constraint
   UB - matrix:
       0.058502    0.090190    0.108298   (  0.000081    0.000064    0.000059 )
      -0.051197   -0.117786    0.048366   (  0.000067    0.000054    0.000050 )
       0.109602   -0.102904    0.039646   (  0.000095    0.000076    0.000070 )
   M - matrix:
       0.018056    0.000028    0.008205   (  0.000024    0.000017    0.000013 )
       0.000028    0.032597   -0.000009   (  0.000017    0.000023    0.000013 )
       0.008205   -0.000009    0.015639   (  0.000013    0.000013    0.000015 )
   Constraint
   UB - matrix:
       0.058502    0.090190    0.108298   (  0.000081    0.000064    0.000059 )
      -0.051197   -0.117786    0.048366   (  0.000067    0.000054    0.000050 )
       0.109602   -0.102904    0.039646   (  0.000095    0.000076    0.000070 )
   M - matrix:
       0.018017    0.000000    0.008221   (  0.000062    0.000000    0.000025 )
       0.000000    0.032579    0.000000   (  0.000000    0.000024    0.000000 )
       0.008221    0.000000    0.015659   (  0.000025    0.000000    0.000015 )
UB fit with 111 obs out of 112 (total:112,skipped:0) (99.11%)
    unit cell:
      13.137(8)   8.533(5) 14.116(7)       
      89.94(4)  119.23(6)  90.09(5)  
      V = 1381(1) 
    unit cell:
      13.15(3)   8.531(3) 14.111(15)       
      90.0     119.3(2)   90.0       
      V = 1381(4) 
UB fit with 111 obs out of 112 (total:112,skipped:0) (99.11%)
   UB - matrix:
       0.058502    0.090190    0.108298   (  0.000081    0.000064    0.000059 )
      -0.051197   -0.117786    0.048366   (  0.000067    0.000054    0.000050 )
       0.109602   -0.102904    0.039646   (  0.000095    0.000076    0.000070 )
   M - matrix:
       0.018056    0.000028    0.008205   (  0.000024    0.000017    0.000013 )
       0.000028    0.032597   -0.000009   (  0.000017    0.000023    0.000013 )
       0.008205   -0.000009    0.015639   (  0.000013    0.000013    0.000015 )
    unit cell:
      13.137(8)   8.533(5) 14.116(7)       
      89.94(4)  119.23(6)  90.09(5)  
      V = 1381(1) 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
   No constraint
   UB - matrix:
       0.058502    0.090191    0.108298   (  0.000081    0.000064    0.000059 )
      -0.051198   -0.117785    0.048366   (  0.000067    0.000054    0.000050 )
       0.109602   -0.102905    0.039647   (  0.000095    0.000076    0.000070 )
   M - matrix:
       0.018056    0.000028    0.008205   (  0.000024    0.000017    0.000013 )
       0.000028    0.032597   -0.000009   (  0.000017    0.000023    0.000013 )
       0.008205   -0.000009    0.015640   (  0.000013    0.000013    0.000015 )
   Constraint
   UB - matrix:
       0.058502    0.090191    0.108298   (  0.000081    0.000064    0.000059 )
      -0.051198   -0.117785    0.048366   (  0.000067    0.000054    0.000050 )
       0.109602   -0.102905    0.039647   (  0.000095    0.000076    0.000070 )
   M - matrix:
       0.018017    0.000000    0.008221   (  0.000062    0.000000    0.000025 )
       0.000000    0.032579    0.000000   (  0.000000    0.000024    0.000000 )
       0.008221    0.000000    0.015659   (  0.000025    0.000000    0.000015 )
UB fit with 111 obs out of 112 (total:112,skipped:0) (99.11%)
    unit cell:
      13.137(8)   8.533(5) 14.116(7)       
      89.94(4)  119.23(6)  90.09(5)  
      V = 1381(1) 
    unit cell:
      13.15(3)   8.531(3) 14.111(15)       
      90.0     119.3(2)   90.0       
      V = 1381(4) 
112 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=44.000)
HKL list info: 534 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058502    0.090191    0.108298   (  0.000081    0.000064    0.000059 )
      -0.051198   -0.117785    0.048366   (  0.000067    0.000054    0.000050 )
       0.109602   -0.102905    0.039647   (  0.000095    0.000076    0.000070 )
   M - matrix:
       0.018056    0.000028    0.008205   (  0.000024    0.000017    0.000013 )
       0.000028    0.032597   -0.000009   (  0.000017    0.000023    0.000013 )
       0.008205   -0.000009    0.015640   (  0.000013    0.000013    0.000015 )
   Constraint
   UB - matrix:
       0.058502    0.090191    0.108298   (  0.000081    0.000064    0.000059 )
      -0.051198   -0.117785    0.048366   (  0.000067    0.000054    0.000050 )
       0.109602   -0.102905    0.039647   (  0.000095    0.000076    0.000070 )
   M - matrix:
       0.018017    0.000000    0.008221   (  0.000062    0.000000    0.000025 )
       0.000000    0.032579    0.000000   (  0.000000    0.000024    0.000000 )
       0.008221    0.000000    0.015659   (  0.000025    0.000000    0.000015 )
UB fit with 111 obs out of 112 (total:112,skipped:0) (99.11%)
    unit cell:
      13.137(8)   8.533(5) 14.116(7)       
      89.94(4)  119.23(6)  90.09(5)  
      V = 1381(1) 
    unit cell:
      13.15(3)   8.531(3) 14.111(15)       
      90.0     119.3(2)   90.0       
      V = 1381(4) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 111 obs out of 112 (total:112,skipped:0) (99.11%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=47, end=96,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_47.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_47.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_47.rpb
11 of 145 peaks identified as outliers and rejected
134 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
134 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9.tabbin file
134 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.77  |        13    |    1.038 ( 0.211)   |    0.770 ( 0.280)   |    0.896 ( 1.001)   |
  2.77- 2.22  |        13    |    1.178 ( 0.136)   |    0.768 ( 0.217)   |    0.604 ( 0.277)   |
  2.19- 1.93  |        13    |    1.107 ( 0.082)   |    0.801 ( 0.113)   |    0.609 ( 0.257)   |
  1.87- 1.60  |        13    |    1.089 ( 0.142)   |    0.784 ( 0.224)   |    0.706 ( 0.292)   |
  1.59- 1.46  |        13    |    1.075 ( 0.140)   |    0.705 ( 0.121)   |    0.624 ( 0.272)   |
  1.46- 1.35  |        13    |    1.116 ( 0.086)   |    0.791 ( 0.201)   |    0.545 ( 0.228)   |
  1.35- 1.28  |        13    |    1.142 ( 0.207)   |    0.770 ( 0.160)   |    0.509 ( 0.206)   |
  1.26- 1.21  |        13    |    1.233 ( 0.185)   |    0.836 ( 0.161)   |    0.594 ( 0.191)   |
  1.21- 1.14  |        13    |    1.012 ( 0.284)   |    0.804 ( 0.151)   |    0.600 ( 0.216)   |
  1.14- 1.06  |        17    |    1.040 ( 0.204)   |    0.833 ( 0.147)   |    0.726 ( 0.271)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       134    |    1.101 ( 0.190)   |    0.788 ( 0.187)   |    0.644 ( 0.405)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.058610    0.089842    0.108472   (  0.000044    0.000034    0.000028 )
      -0.051113   -0.117692    0.048375   (  0.000059    0.000045    0.000038 )
       0.109645   -0.102861    0.039625   (  0.000034    0.000026    0.000022 )
   M - matrix:
       0.018070    0.000003    0.008230   (  0.000011    0.000010    0.000007 )
       0.000003    0.032503   -0.000024   (  0.000010    0.000013    0.000007 )
       0.008230   -0.000024    0.015677   (  0.000007    0.000007    0.000007 )
    unit cell:
      13.138(4)   8.545(3) 14.105(4)       
      89.93(3)  119.27(3)  90.04(3)  
      V = 1381.4(7) 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
   No constraint
   UB - matrix:
       0.058328    0.090952    0.108954   (  0.000022    0.000017    0.000014 )
      -0.051376   -0.118516    0.048617   (  0.000033    0.000025    0.000021 )
       0.110842   -0.103054    0.040457   (  0.000032    0.000025    0.000020 )
   M - matrix:
       0.018328   -0.000029    0.008342   (  0.000008    0.000006    0.000004 )
      -0.000029    0.032938   -0.000022   (  0.000006    0.000008    0.000004 )
       0.008342   -0.000022    0.015871   (  0.000004    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058328    0.090952    0.108954   (  0.000022    0.000017    0.000014 )
      -0.051376   -0.118516    0.048617   (  0.000033    0.000025    0.000021 )
       0.110842   -0.103054    0.040457   (  0.000032    0.000025    0.000020 )
   M - matrix:
       0.018262    0.000000    0.008309   (  0.000016    0.000000    0.000005 )
       0.000000    0.032901    0.000000   (  0.000000    0.000005    0.000000 )
       0.008309    0.000000    0.015864   (  0.000005    0.000000    0.000003 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
      13.047(3)    8.4884(17) 14.020(2)        
      89.976(15) 119.28(2)    89.953(17) 
      V = 1354.2(5) 
    unit cell:
      13.053(8)   8.4876(7) 14.005(3)       
      90.0      119.22(5)   90.0      
      V = 1354.2(9) 

*** 3D peak analysis started - run 9 (2nd cycle) ***
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.559)
HKL list info: 532 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058328    0.090952    0.108954   (  0.000022    0.000017    0.000014 )
      -0.051376   -0.118516    0.048617   (  0.000033    0.000025    0.000021 )
       0.110842   -0.103054    0.040457   (  0.000032    0.000025    0.000020 )
   M - matrix:
       0.018328   -0.000029    0.008342   (  0.000008    0.000006    0.000004 )
      -0.000029    0.032938   -0.000022   (  0.000006    0.000008    0.000004 )
       0.008342   -0.000022    0.015871   (  0.000004    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058328    0.090952    0.108954   (  0.000022    0.000017    0.000014 )
      -0.051376   -0.118516    0.048617   (  0.000033    0.000025    0.000021 )
       0.110842   -0.103054    0.040457   (  0.000032    0.000025    0.000020 )
   M - matrix:
       0.018262    0.000000    0.008309   (  0.000016    0.000000    0.000005 )
       0.000000    0.032901    0.000000   (  0.000000    0.000005    0.000000 )
       0.008309    0.000000    0.015864   (  0.000005    0.000000    0.000003 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
      13.047(3)    8.4884(17) 14.020(2)        
      89.976(15) 119.28(2)    89.953(17) 
      V = 1354.2(5) 
    unit cell:
      13.053(8)   8.4876(7) 14.005(3)       
      90.0      119.22(5)   90.0      
      V = 1354.2(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=47, end=96,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_47.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_47.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_47.rpb
11 of 143 peaks identified as outliers and rejected
132 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
132 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9.tabbin file
132 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=93, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=93, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=44, end=93,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_44.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_44.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_44.rpb
PROFFITPEAK info: 185 peaks in the peak location table
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
   UB - matrix:
       0.059049    0.088741    0.109022   (  0.000086    0.000096    0.000077 )
      -0.051709   -0.117202    0.048092   (  0.000098    0.000110    0.000088 )
       0.108785   -0.104870    0.038968   (  0.000101    0.000113    0.000091 )
   M - matrix:
       0.017995   -0.000108    0.008190   (  0.000026    0.000023    0.000016 )
      -0.000108    0.032609   -0.000048   (  0.000023    0.000039    0.000020 )
       0.008190   -0.000048    0.015717   (  0.000016    0.000020    0.000020 )
    unit cell:
      13.149(10)   8.531(6) 14.069(10)       
      90.00(6)   119.14(8)  89.78(6)   
      V = 1378(2) 
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
   UB - matrix:
       0.059049    0.088741    0.109022   (  0.000086    0.000096    0.000077 )
      -0.051709   -0.117202    0.048092   (  0.000098    0.000110    0.000088 )
       0.108785   -0.104870    0.038968   (  0.000101    0.000113    0.000091 )
   M - matrix:
       0.017995   -0.000108    0.008190   (  0.000026    0.000023    0.000016 )
      -0.000108    0.032609   -0.000048   (  0.000023    0.000039    0.000020 )
       0.008190   -0.000048    0.015717   (  0.000016    0.000020    0.000020 )
    unit cell:
      13.149(10)   8.531(6) 14.069(10)       
      90.00(6)   119.14(8)  89.78(6)   
      V = 1378(2) 
OTKP changes: 65 1 1 1 
   No constraint
   UB - matrix:
       0.059234    0.089923    0.109127   (  0.000052    0.000059    0.000047 )
      -0.051388   -0.117493    0.048593   (  0.000075    0.000084    0.000068 )
       0.109800   -0.104307    0.039458   (  0.000101    0.000114    0.000091 )
   M - matrix:
       0.018205   -0.000089    0.008300   (  0.000024    0.000020    0.000013 )
      -0.000089    0.032771   -0.000012   (  0.000020    0.000033    0.000016 )
       0.008300   -0.000012    0.015827   (  0.000013    0.000016    0.000014 )
   Constraint
   UB - matrix:
       0.059234    0.089923    0.109127   (  0.000052    0.000059    0.000047 )
      -0.051388   -0.117493    0.048593   (  0.000075    0.000084    0.000068 )
       0.109800   -0.104307    0.039458   (  0.000101    0.000114    0.000091 )
   M - matrix:
       0.018197    0.000000    0.008330   (  0.000051    0.000000    0.000035 )
       0.000000    0.032657    0.000000   (  0.000000    0.000026    0.000000 )
       0.008330    0.000000    0.015855   (  0.000035    0.000000    0.000026 )
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
    unit cell:
      13.089(9)   8.510(5) 14.038(7)       
      90.08(5)  119.27(6)  89.78(5)  
      V = 1364(1) 
    unit cell:
      13.10(3)   8.519(3) 14.03(2)       
      90.0     119.4(2)   90.0     
      V = 1364(4) 
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
   UB - matrix:
       0.059234    0.089923    0.109127   (  0.000052    0.000059    0.000047 )
      -0.051388   -0.117493    0.048593   (  0.000075    0.000084    0.000068 )
       0.109800   -0.104307    0.039458   (  0.000101    0.000114    0.000091 )
   M - matrix:
       0.018205   -0.000089    0.008300   (  0.000024    0.000020    0.000013 )
      -0.000089    0.032771   -0.000012   (  0.000020    0.000033    0.000016 )
       0.008300   -0.000012    0.015827   (  0.000013    0.000016    0.000014 )
    unit cell:
      13.089(9)   8.510(5) 14.038(7)       
      90.08(5)  119.27(6)  89.78(5)  
      V = 1364(1) 
OTKP changes: 65 1 1 1 
   No constraint
   UB - matrix:
       0.059235    0.089925    0.109127   (  0.000052    0.000059    0.000047 )
      -0.051387   -0.117493    0.048594   (  0.000075    0.000084    0.000068 )
       0.109802   -0.104306    0.039459   (  0.000101    0.000114    0.000091 )
   M - matrix:
       0.018206   -0.000089    0.008300   (  0.000024    0.000020    0.000013 )
      -0.000089    0.032771   -0.000012   (  0.000020    0.000033    0.000016 )
       0.008300   -0.000012    0.015827   (  0.000013    0.000016    0.000014 )
   Constraint
   UB - matrix:
       0.059235    0.089925    0.109127   (  0.000052    0.000059    0.000047 )
      -0.051387   -0.117493    0.048594   (  0.000075    0.000084    0.000068 )
       0.109802   -0.104306    0.039459   (  0.000101    0.000114    0.000091 )
   M - matrix:
       0.018197    0.000000    0.008330   (  0.000051    0.000000    0.000035 )
       0.000000    0.032657    0.000000   (  0.000000    0.000026    0.000000 )
       0.008330    0.000000    0.015855   (  0.000035    0.000000    0.000026 )
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
    unit cell:
      13.089(9)   8.510(5) 14.038(7)       
      90.08(5)  119.27(6)  89.78(5)  
      V = 1364(1) 
    unit cell:
      13.10(3)   8.519(3) 14.03(2)       
      90.0     119.4(2)   90.0     
      V = 1364(4) 
99 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Run 10 Omega scan: (74.000 - 120.500,93 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.728)
HKL list info: 801 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 99 obs out of 99 (total:99,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    124.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=93, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=93, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=44, end=93,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_44.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_44.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_44.rpb
14 of 175 peaks identified as outliers and rejected
161 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
161 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10.tabbin file
161 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.75- 1.52  |        16    |    1.191 ( 0.152)   |    0.829 ( 0.205)   |    0.473 ( 0.262)   |
  1.51- 1.36  |        16    |    1.073 ( 0.138)   |    0.750 ( 0.133)   |    0.580 ( 0.211)   |
  1.36- 1.26  |        16    |    1.023 ( 0.232)   |    0.733 ( 0.165)   |    0.677 ( 0.214)   |
  1.26- 1.19  |        16    |    1.097 ( 0.118)   |    0.794 ( 0.090)   |    0.565 ( 0.132)   |
  1.19- 1.11  |        16    |    1.139 ( 0.216)   |    0.824 ( 0.131)   |    0.537 ( 0.197)   |
  1.10- 1.05  |        16    |    1.165 ( 0.137)   |    0.911 ( 0.108)   |    0.634 ( 0.153)   |
  1.05- 0.95  |        16    |    1.156 ( 0.229)   |    1.084 ( 0.143)   |    0.609 ( 0.113)   |
  0.95- 0.91  |        16    |    1.073 ( 0.247)   |    1.139 ( 0.141)   |    0.758 ( 0.210)   |
  0.90- 0.85  |        16    |    1.188 ( 0.229)   |    1.173 ( 0.160)   |    0.916 ( 0.166)   |
  0.85- 0.81  |        17    |    1.226 ( 0.151)   |    1.095 ( 0.148)   |    0.912 ( 0.327)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.75- 0.81  |       161    |    1.134 ( 0.200)   |    0.934 ( 0.218)   |    0.668 ( 0.254)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
UB fit with 161 obs out of 161 (total:161,skipped:0) (100.00%)
   UB - matrix:
       0.059158    0.089927    0.109020   (  0.000026    0.000030    0.000024 )
      -0.051645   -0.117426    0.048401   (  0.000017    0.000020    0.000016 )
       0.109729   -0.104086    0.039635   (  0.000022    0.000026    0.000021 )
   M - matrix:
       0.018207   -0.000037    0.008299   (  0.000006    0.000005    0.000004 )
      -0.000037    0.032710   -0.000005   (  0.000005    0.000009    0.000005 )
       0.008299   -0.000005    0.015799   (  0.000004    0.000005    0.000006 )
    unit cell:
      13.091(2)    8.5181(15) 14.054(2)        
      90.034(14) 119.295(18)  89.908(14) 
      V = 1366.8(4) 
OTKP changes: 161 1 1 1 
   No constraint
   UB - matrix:
       0.059258    0.089898    0.109163   (  0.000018    0.000021    0.000017 )
      -0.051445   -0.117863    0.048549   (  0.000018    0.000021    0.000017 )
       0.109980   -0.104073    0.039606   (  0.000022    0.000025    0.000020 )
   M - matrix:
       0.018254   -0.000055    0.008327   (  0.000006    0.000005    0.000003 )
      -0.000055    0.032805   -0.000031   (  0.000005    0.000008    0.000004 )
       0.008327   -0.000031    0.015842   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.059258    0.089898    0.109163   (  0.000018    0.000021    0.000017 )
      -0.051445   -0.117863    0.048549   (  0.000018    0.000021    0.000017 )
       0.109980   -0.104073    0.039606   (  0.000022    0.000025    0.000020 )
   M - matrix:
       0.018229    0.000000    0.008327   (  0.000013    0.000000    0.000010 )
       0.000000    0.032777    0.000000   (  0.000000    0.000007    0.000000 )
       0.008327    0.000000    0.015853   (  0.000010    0.000000    0.000007 )
UB fit with 161 obs out of 161 (total:161,skipped:0) (100.00%)
    unit cell:
      13.078(2)    8.5058(13) 14.038(2)        
      89.985(12) 119.319(16)  89.895(13) 
      V = 1361.5(3) 
    unit cell:
      13.084(7)   8.5070(10) 14.030(6)       
      90.0      119.33(7)    90.0      
      V = 1361.5(9) 

*** 3D peak analysis started - run 10 (2nd cycle) ***
Run 10 Omega scan: (74.000 - 120.500,93 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.688)
HKL list info: 800 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.059258    0.089898    0.109163   (  0.000018    0.000021    0.000017 )
      -0.051445   -0.117863    0.048549   (  0.000018    0.000021    0.000017 )
       0.109980   -0.104073    0.039606   (  0.000022    0.000025    0.000020 )
   M - matrix:
       0.018254   -0.000055    0.008327   (  0.000006    0.000005    0.000003 )
      -0.000055    0.032805   -0.000031   (  0.000005    0.000008    0.000004 )
       0.008327   -0.000031    0.015842   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.059258    0.089898    0.109163   (  0.000018    0.000021    0.000017 )
      -0.051445   -0.117863    0.048549   (  0.000018    0.000021    0.000017 )
       0.109980   -0.104073    0.039606   (  0.000022    0.000025    0.000020 )
   M - matrix:
       0.018229    0.000000    0.008327   (  0.000013    0.000000    0.000010 )
       0.000000    0.032777    0.000000   (  0.000000    0.000007    0.000000 )
       0.008327    0.000000    0.015853   (  0.000010    0.000000    0.000007 )
UB fit with 161 obs out of 161 (total:161,skipped:0) (100.00%)
    unit cell:
      13.078(2)    8.5058(13) 14.038(2)        
      89.985(12) 119.319(16)  89.895(13) 
      V = 1361.5(3) 
    unit cell:
      13.084(7)   8.5070(10) 14.030(6)       
      90.0      119.33(7)    90.0      
      V = 1361.5(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 161 obs out of 161 (total:161,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    124.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=93, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=93, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=44, end=93,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_44.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_44.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_44.rpb
26 of 176 peaks identified as outliers and rejected
150 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
150 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10.tabbin file
150 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.74- 1.51  |        15    |    1.137 ( 0.134)   |    0.816 ( 0.197)   |    0.454 ( 0.317)   |
  1.51- 1.37  |        15    |    1.092 ( 0.101)   |    0.731 ( 0.137)   |    0.537 ( 0.194)   |
  1.36- 1.28  |        15    |    1.026 ( 0.221)   |    0.717 ( 0.174)   |    0.603 ( 0.207)   |
  1.27- 1.21  |        15    |    1.129 ( 0.188)   |    0.768 ( 0.128)   |    0.568 ( 0.127)   |
  1.21- 1.14  |        15    |    1.117 ( 0.167)   |    0.813 ( 0.115)   |    0.490 ( 0.205)   |
  1.14- 1.07  |        15    |    1.155 ( 0.127)   |    0.888 ( 0.120)   |    0.553 ( 0.173)   |
  1.07- 0.96  |        15    |    1.139 ( 0.196)   |    1.017 ( 0.154)   |    0.602 ( 0.116)   |
  0.96- 0.91  |        15    |    1.108 ( 0.140)   |    1.056 ( 0.173)   |    0.745 ( 0.184)   |
  0.91- 0.85  |        15    |    1.197 ( 0.226)   |    1.123 ( 0.140)   |    0.830 ( 0.176)   |
  0.85- 0.81  |        15    |    1.196 ( 0.135)   |    1.069 ( 0.134)   |    0.907 ( 0.216)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.74- 0.81  |       150    |    1.130 ( 0.175)   |    0.900 ( 0.208)   |    0.629 ( 0.244)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.6  |       203    |    1.116 ( 0.172)   |    0.962 ( 0.236)   |    0.671 ( 0.268)   |
 10.6-13.1  |       203    |    1.100 ( 0.179)   |    0.955 ( 0.222)   |    0.653 ( 0.268)   |
 13.1-16.6  |       203    |    1.121 ( 0.178)   |    0.936 ( 0.228)   |    0.666 ( 0.300)   |
 16.7-19.9  |       203    |    1.101 ( 0.163)   |    0.942 ( 0.237)   |    0.687 ( 0.262)   |
 19.9-22.3  |       203    |    1.117 ( 0.178)   |    0.902 ( 0.213)   |    0.656 ( 0.255)   |
 22.3-24.6  |       203    |    1.111 ( 0.186)   |    0.938 ( 0.215)   |    0.627 ( 0.265)   |
 24.6-28.0  |       203    |    1.132 ( 0.188)   |    0.909 ( 0.194)   |    0.619 ( 0.262)   |
 28.0-32.6  |       203    |    1.141 ( 0.213)   |    0.875 ( 0.205)   |    0.640 ( 0.247)   |
 32.6-35.2  |       203    |    1.111 ( 0.201)   |    0.831 ( 0.200)   |    0.622 ( 0.219)   |
 35.2-44.0  |       202    |    1.139 ( 0.214)   |    0.799 ( 0.198)   |    0.575 ( 0.191)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      2029    |    1.119 ( 0.188)   |    0.905 ( 0.221)   |    0.642 ( 0.257)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0007 b=0.98
 e2 dimension: a=-0.0053 b=1.12
 e3 dimension: a=-0.0040 b=1.09

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       105
Maximum peak integral for reflections I/sig<=    100 - raw:      9949 lp-corr:     13409
Maximum peak integral for reflections I/sig<=  10000 - raw:    137639 lp-corr:     39901
PROFFITPEAK - Finished at Mon Feb 19 09:42:28 2024
PROFFITMAIN - Started at Mon Feb 19 09:42:28 2024
OTKP changes: 2009 5 5 5 
OTKP changes: 2009 5 5 5 
   No constraint
   UB - matrix:
       0.058651    0.090117    0.108866   (  0.000006    0.000008    0.000006 )
      -0.051853   -0.117678    0.048161   (  0.000006    0.000008    0.000005 )
       0.109839   -0.103742    0.040052   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018193   -0.000007    0.008287   (  0.000002    0.000002    0.000001 )
      -0.000007    0.032732   -0.000012   (  0.000002    0.000003    0.000002 )
       0.008287   -0.000012    0.015776   (  0.000001    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.058651    0.090117    0.108866   (  0.000006    0.000008    0.000006 )
      -0.051853   -0.117678    0.048161   (  0.000006    0.000008    0.000005 )
       0.109839   -0.103742    0.040052   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018187    0.000000    0.008271   (  0.000001    0.000000    0.000001 )
       0.000000    0.032738    0.000000   (  0.000000    0.000002    0.000000 )
       0.008271    0.000000    0.015758   (  0.000001    0.000000    0.000001 )
UB fit with 2029 obs out of 2029 (total:2029,skipped:0) (100.00%)
    unit cell:
      13.0952(8)   8.5152(5) 14.0629(7)       
      89.975(4)  119.286(6)  89.997(5)  
      V = 1367.71(13) 
    unit cell:
      13.0913(7)   8.5137(3) 14.0641(7)       
      90.0       119.246(7)  90.0       
      V = 1367.71(12) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed

*** 3D integration started - run 9 (iprocessrunproffitmain) ***

Discarded reflections (start of 9, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
   UB - matrix:
       0.058546    0.090251    0.108794   (  0.000041    0.000034    0.000027 )
      -0.051346   -0.118118    0.048560   (  0.000048    0.000039    0.000032 )
       0.110116   -0.103061    0.040129   (  0.000030    0.000025    0.000020 )
   M - matrix:
       0.018190   -0.000000    0.008295   (  0.000010    0.000008    0.000006 )
      -0.000000    0.032719   -0.000053   (  0.000008    0.000012    0.000007 )
       0.008295   -0.000053    0.015805   (  0.000006    0.000007    0.000007 )
    unit cell:
      13.097(4)   8.517(2) 14.051(4)       
      89.85(2)  119.29(3)  90.07(2)  
      V = 1366.9(6) 
OTKP changes: 132 1 1 1 
OTKP changes: 132 1 1 1 
   No constraint
   UB - matrix:
       0.058317    0.090997    0.109017   (  0.000019    0.000016    0.000013 )
      -0.051418   -0.118578    0.048596   (  0.000026    0.000022    0.000018 )
       0.110893   -0.103179    0.040583   (  0.000031    0.000026    0.000021 )
   M - matrix:
       0.018342   -0.000038    0.008359   (  0.000008    0.000006    0.000004 )
      -0.000038    0.032987   -0.000030   (  0.000006    0.000008    0.000004 )
       0.008359   -0.000030    0.015893   (  0.000004    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058317    0.090997    0.109017   (  0.000019    0.000016    0.000013 )
      -0.051418   -0.118578    0.048596   (  0.000026    0.000022    0.000018 )
       0.110893   -0.103179    0.040583   (  0.000031    0.000026    0.000021 )
   M - matrix:
       0.018296    0.000000    0.008325   (  0.000014    0.000000    0.000005 )
       0.000000    0.032952    0.000000   (  0.000000    0.000005    0.000000 )
       0.008325    0.000000    0.015875   (  0.000005    0.000000    0.000003 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
      13.046(3)    8.4822(15) 14.015(2)        
      89.965(13) 119.314(18)  89.940(16) 
      V = 1352.2(4) 
    unit cell:
      13.045(7)   8.4820(6) 14.005(3)       
      90.0      119.24(4)   90.0      
      V = 1352.2(7) 
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
HKL list info: 508 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058317    0.090997    0.109017   (  0.000019    0.000016    0.000013 )
      -0.051418   -0.118578    0.048596   (  0.000026    0.000022    0.000018 )
       0.110893   -0.103179    0.040583   (  0.000031    0.000026    0.000021 )
   M - matrix:
       0.018342   -0.000038    0.008359   (  0.000008    0.000006    0.000004 )
      -0.000038    0.032987   -0.000030   (  0.000006    0.000008    0.000004 )
       0.008359   -0.000030    0.015893   (  0.000004    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058317    0.090997    0.109017   (  0.000019    0.000016    0.000013 )
      -0.051418   -0.118578    0.048596   (  0.000026    0.000022    0.000018 )
       0.110893   -0.103179    0.040583   (  0.000031    0.000026    0.000021 )
   M - matrix:
       0.018296    0.000000    0.008325   (  0.000014    0.000000    0.000005 )
       0.000000    0.032952    0.000000   (  0.000000    0.000005    0.000000 )
       0.008325    0.000000    0.015875   (  0.000005    0.000000    0.000003 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
      13.046(3)    8.4822(15) 14.015(2)        
      89.965(13) 119.314(18)  89.940(16) 
      V = 1352.2(4) 
    unit cell:
      13.045(7)   8.4820(6) 14.005(3)       
      90.0      119.24(4)   90.0      
      V = 1352.2(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 9) *******
   No constraint
   UB - matrix:
       0.135438   -0.000287    0.061722   (  0.000031    0.000026    0.000021 )
       0.000004    0.181624   -0.000064   (  0.000024    0.000019    0.000016 )
       0.000003   -0.000002    0.109926   (  0.000023    0.000019    0.000015 )
   M - matrix:
       0.018344   -0.000038    0.008360   (  0.000009    0.000006    0.000004 )
      -0.000038    0.032987   -0.000030   (  0.000006    0.000007    0.000004 )
       0.008360   -0.000030    0.015893   (  0.000004    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.135438   -0.000287    0.061722   (  0.000031    0.000026    0.000021 )
       0.000004    0.181624   -0.000064   (  0.000024    0.000019    0.000016 )
       0.000003   -0.000002    0.109926   (  0.000023    0.000019    0.000015 )
   M - matrix:
       0.018297    0.000000    0.008325   (  0.000014    0.000000    0.000005 )
       0.000000    0.032952    0.000000   (  0.000000    0.000005    0.000000 )
       0.008325    0.000000    0.015874   (  0.000005    0.000000    0.000003 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
      13.045(3)    8.4822(9) 14.015(2)        
      89.965(12) 119.32(2)   89.940(13) 
      V = 1352.2(4) 
    unit cell:
      13.045(7)   8.4819(6) 14.005(3)       
      90.0      119.24(4)   90.0      
      V = 1352.2(7) 
*** End best per run unit cell (run 9) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     46.72 ka=    124.68 ph=    -60.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=96, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=47, end=96,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_47.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_9_47.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_9_47.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 9: 4 0
Discarded reflections (end of 9, iprocessrunproffitmain):
 4 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 9 ***


*** 3D integration started - run 10 (iprocessrunproffitmain) ***

Discarded reflections (start of 10, iprocessrunproffitmain):
 4 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    124.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
UB fit with 150 obs out of 150 (total:150,skipped:0) (100.00%)
   UB - matrix:
       0.059163    0.090072    0.108967   (  0.000029    0.000034    0.000027 )
      -0.051654   -0.117428    0.048413   (  0.000018    0.000022    0.000017 )
       0.109796   -0.104023    0.039681   (  0.000025    0.000029    0.000023 )
   M - matrix:
       0.018224   -0.000027    0.008303   (  0.000007    0.000006    0.000005 )
      -0.000027    0.032723    0.000002   (  0.000006    0.000010    0.000006 )
       0.008303    0.000002    0.015792   (  0.000005    0.000006    0.000006 )
    unit cell:
      13.087(2)    8.5163(16) 14.058(3)        
      90.041(16) 119.30(2)    89.925(15) 
      V = 1366.3(4) 
OTKP changes: 150 1 1 1 
   No constraint
   UB - matrix:
       0.059267    0.089877    0.109166   (  0.000019    0.000022    0.000017 )
      -0.051437   -0.117888    0.048558   (  0.000019    0.000022    0.000018 )
       0.110034   -0.104031    0.039645   (  0.000023    0.000026    0.000021 )
   M - matrix:
       0.018266   -0.000056    0.008335   (  0.000006    0.000005    0.000004 )
      -0.000056    0.032798   -0.000037   (  0.000005    0.000009    0.000004 )
       0.008335   -0.000037    0.015847   (  0.000004    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.059267    0.089877    0.109166   (  0.000019    0.000022    0.000017 )
      -0.051437   -0.117888    0.048558   (  0.000019    0.000022    0.000018 )
       0.110034   -0.104031    0.039645   (  0.000023    0.000026    0.000021 )
   M - matrix:
       0.018249    0.000000    0.008342   (  0.000013    0.000000    0.000009 )
       0.000000    0.032781    0.000000   (  0.000000    0.000007    0.000000 )
       0.008342    0.000000    0.015867   (  0.000009    0.000000    0.000007 )
UB fit with 150 obs out of 150 (total:150,skipped:0) (100.00%)
    unit cell:
      13.075(2)    8.5066(14) 14.038(2)        
      89.967(13) 119.333(17)  89.901(13) 
      V = 1361.2(4) 
    unit cell:
      13.083(7)   8.5078(9) 14.031(6)       
      90.0      119.36(6)   90.0      
      V = 1361.2(9) 
Run 10 Omega scan: (74.000 - 120.500,93 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.683)
HKL list info: 772 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.059267    0.089877    0.109166   (  0.000019    0.000022    0.000017 )
      -0.051437   -0.117888    0.048558   (  0.000019    0.000022    0.000018 )
       0.110034   -0.104031    0.039645   (  0.000023    0.000026    0.000021 )
   M - matrix:
       0.018266   -0.000056    0.008335   (  0.000006    0.000005    0.000004 )
      -0.000056    0.032798   -0.000037   (  0.000005    0.000009    0.000004 )
       0.008335   -0.000037    0.015847   (  0.000004    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.059267    0.089877    0.109166   (  0.000019    0.000022    0.000017 )
      -0.051437   -0.117888    0.048558   (  0.000019    0.000022    0.000018 )
       0.110034   -0.104031    0.039645   (  0.000023    0.000026    0.000021 )
   M - matrix:
       0.018249    0.000000    0.008342   (  0.000013    0.000000    0.000009 )
       0.000000    0.032781    0.000000   (  0.000000    0.000007    0.000000 )
       0.008342    0.000000    0.015867   (  0.000009    0.000000    0.000007 )
UB fit with 150 obs out of 150 (total:150,skipped:0) (100.00%)
    unit cell:
      13.075(2)    8.5066(14) 14.038(2)        
      89.967(13) 119.333(17)  89.901(13) 
      V = 1361.2(4) 
    unit cell:
      13.083(7)   8.5078(9) 14.031(6)       
      90.0      119.36(6)   90.0      
      V = 1361.2(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 150 obs out of 150 (total:150,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 10) *******
   No constraint
   UB - matrix:
       0.059267    0.089877    0.109166   (  0.000019    0.000022    0.000017 )
      -0.051437   -0.117888    0.048558   (  0.000019    0.000022    0.000018 )
       0.110034   -0.104031    0.039645   (  0.000023    0.000026    0.000021 )
   M - matrix:
       0.018266   -0.000056    0.008335   (  0.000006    0.000005    0.000004 )
      -0.000056    0.032798   -0.000037   (  0.000005    0.000009    0.000004 )
       0.008335   -0.000037    0.015847   (  0.000004    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.059267    0.089877    0.109166   (  0.000019    0.000022    0.000017 )
      -0.051437   -0.117888    0.048558   (  0.000019    0.000022    0.000018 )
       0.110034   -0.104031    0.039645   (  0.000023    0.000026    0.000021 )
   M - matrix:
       0.018249    0.000000    0.008342   (  0.000013    0.000000    0.000009 )
       0.000000    0.032781    0.000000   (  0.000000    0.000007    0.000000 )
       0.008342    0.000000    0.015867   (  0.000009    0.000000    0.000007 )
UB fit with 150 obs out of 150 (total:150,skipped:0) (100.00%)
    unit cell:
      13.075(2)    8.5066(14) 14.038(2)        
      89.967(13) 119.333(17)  89.901(13) 
      V = 1361.2(4) 
    unit cell:
      13.083(7)   8.5078(9) 14.031(6)       
      90.0      119.36(6)   90.0      
      V = 1361.2(9) 
*** End best per run unit cell (run 10) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    124.68 ph=   -150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=93, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=93, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=44, end=93,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_44.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_44.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_44.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 10: 9 0
Discarded reflections (end of 10, iprocessrunproffitmain):
 13 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 10 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058497    0.090076    0.108873   (  0.000010    0.000013    0.000009 )
      -0.051916   -0.117952    0.048022   (  0.000007    0.000009    0.000006 )
       0.109740   -0.103725    0.040054   (  0.000010    0.000014    0.000009 )
   M - matrix:
       0.018160    0.000010    0.008271   (  0.000003    0.000002    0.000002 )
       0.000010    0.032785   -0.000012   (  0.000002    0.000004    0.000002 )
       0.008271   -0.000012    0.015764   (  0.000002    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058497    0.090076    0.108873   (  0.000010    0.000013    0.000009 )
      -0.051916   -0.117952    0.048022   (  0.000007    0.000009    0.000006 )
       0.109740   -0.103725    0.040054   (  0.000010    0.000014    0.000009 )
   M - matrix:
       0.018138    0.000000    0.008250   (  0.000002    0.000000    0.000002 )
       0.000000    0.032809    0.000000   (  0.000000    0.000004    0.000000 )
       0.008250    0.000000    0.015748   (  0.000002    0.000000    0.000002 )
UB fit with 2029 obs out of 2029 (total:2029,skipped:0) (100.00%)
    unit cell:
      13.1046(10)   8.5083(6) 14.0654(10)       
      89.952(6)   119.265(8)  90.044(6)   
      V = 1368.08(17) 
    unit cell:
      13.1053(13)   8.5043(5) 14.0644(13)       
      90.0        119.217(13) 90.0        
      V = 1368.1(2) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 13 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 112 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
5982 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:42:29 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 120.500,93 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.683)
30 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=517.0000
PROFFIT INFO: num of signal pixels: min=83 max=633
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1804    3065    3251    3320    3395    3705    4234    4965    5680    5907    5952
Percent     30.3    51.5    54.6    55.8    57.0    62.2    71.1    83.4    95.4    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5982    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5982    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    111993           595        263570.02          73.59     100.00
    111936-     39478           595         70148.95          35.63     100.00
     39445-     13077           595         24552.64          20.70     100.00
     13030-      2848           595          7069.21          10.59     100.00
      2847-       143           595           888.57           2.87      42.18
       143-        66           595            87.24           0.53       0.17
        66-       -17           595            47.32           0.35       0.00
       -17-       -61           595           -47.25          -0.42       0.00
       -61-       -76           595           -68.78          -0.49       0.00
       -76-      -611           597          -128.43          -1.04       0.00
------------------------------------------------------------------------------------
   1920016-      -611          5952         36599.60          14.22      44.22
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.70           595         93691.96          35.53       45.04
      1.70-      1.44           595         49522.59          17.01       41.34
      1.44-      1.33           595         61241.23          17.44       44.54
      1.32-      1.22           595         39670.46          13.72       47.73
      1.22-      1.14           595         30164.07          11.15       43.19
      1.14-      1.07           595         24549.78           9.41       44.71
      1.07-      0.98           595         19840.15           8.57       41.68
      0.98-      0.92           595         21830.97          10.56       47.56
      0.92-      0.86           595         13241.14           8.43       40.67
      0.86-      0.79           597         12325.28          10.43       45.73
------------------------------------------------------------------------------------
     12.26-      0.79          5952         36599.60          14.22       44.22
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:42:29 2024
Sorting 5952 observations
723 unique observations with >     7.00 F2/sig(F2)
5952 observations in 10 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0      91    1265
Total number of frames 1265
Maximum number of 723 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
5952 observations in 10 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      47     592
   10       0      45     638
Total number of frames 638
Frame #187 of 638 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
2332 observations >     7.00 F2/sig(F2)
2332 observations in 10 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      45     637
Total number of frames 637
Frame #16 of 637 skipped from refinement
Frame #77 of 637 skipped from refinement
Frame #85 of 637 skipped from refinement
Frame #171 of 637 skipped from refinement
Frame #179 of 637 skipped from refinement
Frame #187 of 637 skipped from refinement
Frame #200 of 637 skipped from refinement
Frame #210 of 637 skipped from refinement
Frame #214 of 637 skipped from refinement
Frame #218 of 637 skipped from refinement
Frame #220 of 637 skipped from refinement
Frame #230 of 637 skipped from refinement
Frame #251 of 637 skipped from refinement
Frame #276 of 637 skipped from refinement
Frame #290 of 637 skipped from refinement
Frame #296 of 637 skipped from refinement
Frame #427 of 637 skipped from refinement
Frame #436 of 637 skipped from refinement
Frame #439 of 637 skipped from refinement
Frame #454 of 637 skipped from refinement
Frame #463 of 637 skipped from refinement
Frame #470 of 637 skipped from refinement
Frame #484 of 637 skipped from refinement
Frame #490 of 637 skipped from refinement
Frame #515 of 637 skipped from refinement
Frame #522 of 637 skipped from refinement
Frame #540 of 637 skipped from refinement
Frame #554 of 637 skipped from refinement
Frame #561 of 637 skipped from refinement
Frame #584 of 637 skipped from refinement
30 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.9 (Out of 2332 removed 262 = 2070, unique = 719)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
2070 observations in 10 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      45     637
Total number of frames 637
Frame #16 of 637 skipped from refinement
Frame #33 of 637 skipped from refinement
Frame #37 of 637 skipped from refinement
Frame #46 of 637 skipped from refinement
Frame #73 of 637 skipped from refinement
Frame #77 of 637 skipped from refinement
Frame #85 of 637 skipped from refinement
Frame #171 of 637 skipped from refinement
Frame #179 of 637 skipped from refinement
Frame #187 of 637 skipped from refinement
Frame #200 of 637 skipped from refinement
Frame #210 of 637 skipped from refinement
Frame #214 of 637 skipped from refinement
Frame #218 of 637 skipped from refinement
Frame #220 of 637 skipped from refinement
Frame #230 of 637 skipped from refinement
Frame #251 of 637 skipped from refinement
Frame #276 of 637 skipped from refinement
Frame #290 of 637 skipped from refinement
Frame #296 of 637 skipped from refinement
Frame #363 of 637 skipped from refinement
Frame #427 of 637 skipped from refinement
Frame #436 of 637 skipped from refinement
Frame #439 of 637 skipped from refinement
Frame #454 of 637 skipped from refinement
Frame #463 of 637 skipped from refinement
Frame #470 of 637 skipped from refinement
Frame #484 of 637 skipped from refinement
Frame #490 of 637 skipped from refinement
Frame #515 of 637 skipped from refinement
Frame #522 of 637 skipped from refinement
Frame #540 of 637 skipped from refinement
Frame #554 of 637 skipped from refinement
Frame #561 of 637 skipped from refinement
Frame #584 of 637 skipped from refinement
Frame #622 of 637 skipped from refinement
36 frames need to be skipped from refinement, because of missing redundant and/or observable data
719 unique data precomputed (should be 719)
719 unique data with 2070 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.9 (Out of 2070 removed 0 = 2070, unique = 719)
719 unique data precomputed (should be 719)
719 unique data with 2070 observations
RMS deviation of equivalent data = 0.04092
Rint = 0.03487
1 observations identified as outliers and rejected
1674 observations used for refinement and 395 observations used for validation
 Test data:	Rint=   0.03915,  wR=   0.04350
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03171,  wR=   0.03820,  Acormin=0.968,  Acormax=1.022, Acor_av=1.004
 Test data:	Rint=   0.03700,  wR=   0.04187
 F test:    Probability=0.768, F=     1.097
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03144,  wR=   0.03806,  Acormin=0.964,  Acormax=1.028, Acor_av=1.003
 Test data:	Rint=   0.03632,  wR=   0.04126
 F test:    Probability=0.823, F=     1.125
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02820,  wR=   0.03473,  Acormin=0.936,  Acormax=1.057, Acor_av=0.998
 Test data:	Rint=   0.03537,  wR=   0.04065
 F test:    Probability=0.873, F=     1.157
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02802,  wR=   0.03455,  Acormin=0.938,  Acormax=1.062, Acor_av=1.000
 Test data:	Rint=   0.03496,  wR=   0.04037
 F test:    Probability=0.888, F=     1.170
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02705,  wR=   0.03323,  Acormin=0.932,  Acormax=1.058, Acor_av=0.994
 Test data:	Rint=   0.03285,  wR=   0.03805
 F test:    Probability=0.973, F=     1.285
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02690,  wR=   0.03265,  Acormin=0.935,  Acormax=1.069, Acor_av=0.999
 Test data:	Rint=   0.03478,  wR=   0.04054
 F test:    Probability=0.000, F=     0.880
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02686,  wR=   0.03260,  Acormin=0.936,  Acormax=1.071, Acor_av=0.998
 Test data:	Rint=   0.03469,  wR=   0.04036
 F test:    Probability=0.000, F=     0.873
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02600,  wR=   0.03166,  Acormin=0.932,  Acormax=1.064, Acor_av=0.995
 Test data:	Rint=   0.03324,  wR=   0.03870
 F test:    Probability=0.000, F=     0.921
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02532,  wR=   0.03115,  Acormin=0.933,  Acormax=1.072, Acor_av=0.996
 Test data:	Rint=   0.03313,  wR=   0.03799
 F test:    Probability=0.000, F=     0.880
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02548,  wR=   0.03117,  Acormin=0.930,  Acormax=1.090, Acor_av=0.997
 Test data:	Rint=   0.03324,  wR=   0.03845
 F test:    Probability=0.000, F=     0.891
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02530,  wR=   0.03107,  Acormin=0.935,  Acormax=1.089, Acor_av=0.997
 Test data:	Rint=   0.03304,  wR=   0.03808
 F test:    Probability=0.000, F=     0.889
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02481,  wR=   0.03036,  Acormin=0.930,  Acormax=1.081, Acor_av=0.996
 Test data:	Rint=   0.03228,  wR=   0.03701
 F test:    Probability=0.000, F=     0.899
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02444,  wR=   0.03003,  Acormin=0.934,  Acormax=1.088, Acor_av=0.997
 Test data:	Rint=   0.03221,  wR=   0.03682
 F test:    Probability=0.000, F=     0.853
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02363,  wR=   0.02941,  Acormin=0.935,  Acormax=1.099, Acor_av=0.997
 Test data:	Rint=   0.03218,  wR=   0.03617
 F test:    Probability=0.000, F=     0.786

Final absorption model (ne=4, no=3):
   Rint=   0.03285, Acormin=0.932, Acormax=1.058, Acor_av=0.994

Combined refinement in use
Rint:    0.03600
There are 601 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 3 (24 parameters)
Refinement control: 624 pars with 195000 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04092
Using Levenberg-Marquardt:    0.00010
New wR=   0.02443
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03487 with corrections    0.01918
Rint for all data:        0.03600 with corrections    0.02037
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02443
Using Levenberg-Marquardt:    0.00001
New wR=   0.02431
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03487 with corrections    0.01901
Rint for all data:        0.03600 with corrections    0.02020
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02431
Using Levenberg-Marquardt:    0.00000
New wR=   0.02428
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03487 with corrections    0.01893
Rint for all data:        0.03600 with corrections    0.02012
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02428
Using Levenberg-Marquardt:    0.00000
New wR=   0.02426
There are 37 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03487 with corrections    0.01890
Rint for all data:        0.03600 with corrections    0.02009
Final wR=   0.02426
Final frame scales: Min=  0.8794 Max=  1.0525
Final absorption correction factors: Amin=  0.9616 Amax=  1.0358
PROFFIT INFO: Inet (after scale3 abspack): min=-576.6151 max=1919729.1250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.6563 max=7556.3574

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/10 frame:1/202
5952 reflections read from tmp file
749 reflections are rejected (21 as outliers, 728 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7+
Number of groups:       0    971    438    252    103     59     10

Initial Chi^2=   0.32856
Cycle 1, Chi^2=   0.94944
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.04381*<F2>)^2
Cycle 2, Chi^2=   0.99708
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03740*<F2>)^2
Cycle 3, Chi^2=   0.99937
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03467*<F2>)^2
Cycle 4, Chi^2=   0.99993
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03323*<F2>)^2
Cycle 5, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03246*<F2>)^2
Cycle 6, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03203*<F2>)^2
Cycle 7, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03180*<F2>)^2
Cycle 8, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03167*<F2>)^2
Cycle 9, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03159*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.45*(I_RAW + I_BACK)+(0.03159*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1919729-    113490           595        261532.66          29.82     100.00
    113197-     39060           595         70131.22          26.62     100.00
     39039-     13028           595         24557.56          21.44     100.00
     12987-      2837           595          7087.06          13.63     100.00
      2833-       143           595           893.08           4.10      53.28
       143-        65           595            87.58           0.74       0.34
        65-       -17           595            47.14           0.48       0.00
       -17-       -61           595           -46.88          -0.48       0.00
       -61-       -76           595           -68.53          -0.55       0.00
       -76-      -577           597          -127.69          -0.94       0.00
------------------------------------------------------------------------------------
   1919729-      -577          5952         36397.04           9.48      45.35
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.70           595         92578.01          12.46       45.55
      1.70-      1.44           595         49144.64          10.10       42.02
      1.44-      1.33           595         61066.26          10.39       44.87
      1.32-      1.22           595         39512.12          10.28       48.91
      1.22-      1.14           595         29934.08           9.07       45.21
      1.14-      1.07           595         24573.36           8.39       47.06
      1.07-      0.98           595         19726.18           7.82       42.69
      0.98-      0.92           595         21851.80           9.30       48.74
      0.92-      0.86           595         13326.54           7.77       41.34
      0.86-      0.79           597         12338.32           9.25       47.07
------------------------------------------------------------------------------------
     12.26-      0.79          5952         36397.04           9.48       45.35
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.70           595         92578.01          12.46       45.55
     12.26-      1.44          1190         70861.33          11.28       43.78
     12.26-      1.33          1785         67596.30          10.99       44.15
     12.26-      1.22          2380         60575.26          10.81       45.34
     12.26-      1.14          2975         54447.02          10.46       45.31
     12.26-      1.07          3570         49468.08          10.12       45.60
     12.26-      0.98          4165         45219.24           9.79       45.19
     12.26-      0.92          4760         42298.31           9.73       45.63
     12.26-      0.86          5355         39079.22           9.51       45.15
     12.26-      0.79          5952         36397.04           9.48       45.35
------------------------------------------------------------------------------------
     12.26-      0.79          5952         36397.04           9.48       45.35
 
Scale applied to data: s=0.520906 (maximum obs:1919729.125,used system gain:1.0)!

Without outlier rejection...
Rint      0.020; Rsigma      0.038:  data 5952  -> merged 2564
With outlier rejection (X-ray)...
Rint      0.020; Rsigma      0.037:  data 5916  -> merged 2564
Rejected total: 36, method kkm 35, method Blessing 1

Completeness
direct cell (a, b, c) = (13.105, 8.504, 14.064), (alpha, beta, gamma) = (90.000, 119.217, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791713, 12.275089


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86      233      263     1.85    88.59      432
   1.86 -    1.45      251      263     2.92    95.44      733
   1.45 -    1.26      263      263     3.52   100.00      927
   1.26 -    1.15      263      263     3.23   100.00      849
   1.15 -    1.06      248      263     2.68    94.30      664
   1.06 -    1.00      239      263     1.79    90.87      428
   1.00 -    0.95      228      263     1.81    86.69      413
   0.95 -    0.90      226      263     1.95    85.93      441
   0.90 -    0.87      215      263     1.92    81.75      413
   0.87 -    0.84      212      264     1.74    80.30      368
 ---------------------------------------------------------------
  14.04 -    0.84     2378     2631     2.38    90.38     5668
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:42:30 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.104568   8.508265  14.065366  89.9515 119.2653  90.0443 

    5916 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.46



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2976   2967   2947   2947   4445   3948   3951   5916


N (int>3sigma) =      0   1305   1305      0   1259   1305   1761   1790   2668


Mean intensity =    0.0   20.1   20.2   -0.0   16.8   13.5   18.4   19.1   19.0


Mean int/sigma =    0.0    9.4    9.5   -0.1    8.8    6.3    9.4    9.5    9.5

Lattice type: C chosen          Volume:      1368.08

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.809    7.815   12.988   99.05  101.47  114.01 

Niggli form:     a.a =    60.987      b.b =    61.073      c.c =   168.701
                 b.c =   -15.970      a.c =   -20.168      a.b =   -24.835 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.091    MONOCLINIC C-lattice R(int) = 0.019 [  1681] Vol =   1368.1
Cell:   13.105   8.508  13.761   89.99  116.91   89.96    Volume:      1368.08
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   970] Vol =    684.0
Cell:    7.809   7.815  12.988   99.05  101.47  114.01    Volume:       684.04
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2947   2938   2947   2976   4416   3948   3966   5916


N (int>3sigma) =      0   1259   1259      0   1305   1259   1761   1800   2668


Mean intensity =    0.0   16.8   16.9   -0.0   20.1   11.2   18.4   17.9   19.0


Mean int/sigma =    0.0    8.8    8.8   -0.1    9.4    5.9    9.4    9.5    9.5


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.005 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        73   111
 N I>3s   63     3
 <I>    35.9   0.0
 <I/s>  18.3   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     1302        13.105 8.508 13.761  89.99 116.91 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1302        22.898 8.508 13.105  89.96 147.60 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     1327        13.761 8.508 22.898  90.02 149.32 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.019     1651        13.105 8.508 13.761  89.99 116.91 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.019     1651        22.898 8.508 13.105  89.96 147.60 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.019     1681        13.761 8.508 22.898  90.02 149.32 90.01

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.104568   8.508265  13.760540  89.9926 116.9136  89.9557
ZERR    4.00   0.000984   0.000625   0.000547   0.0117   0.0041   0.0060
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1911628-    98123      673      672      256    2.6    243530.16    29.62    0.015    0.016
     97831-    33817      613      611      256    2.4     60456.53    25.98    0.023    0.025
     33709-    11514      586      576      256    2.3     20816.81    20.43    0.037    0.039
     11456-     1939      594      581      256    2.3      5650.16    12.33    0.063    0.065
      1913-       89      561      553      256    2.2       569.38     2.99    0.208    0.234
        88-       39      506      505      256    2.0        61.76     0.54    0.657    0.981
        39-        0      679      678      256    2.6        17.30     0.15    0.957    4.456
         0-      -36      692      692      256    2.7       -17.81    -0.17    0.912    3.799
       -37-      -74      554      554      256    2.2       -56.15    -0.48    0.479    0.606
       -74-     -577      494      494      260    1.9      -114.11    -0.81    0.379    0.401
-------------------------------------------------------------------------------------------
   1911628-     -577     5952     5916     2564    2.3     36531.85     9.46    0.020    0.021
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.79      485      482      256             1.9     98454.85    12.81    0.013    0.013     0.033
1.79-1.43      778      773      256             3.0     53362.01    10.73    0.019    0.020     0.035
1.43-1.25      916      909      256             3.6     53123.28     9.94    0.018    0.020     0.036
1.25-1.14      832      827      256             3.2     32178.34     9.41    0.024    0.026     0.040
1.14-1.06      675      667      256             2.6     22242.36     8.29    0.025    0.026     0.043
1.06-0.99      451      449      256             1.8     20670.55     7.62    0.028    0.029     0.043
0.99-0.93      466      464      256             1.8     20428.66     8.99    0.024    0.024     0.043
0.93-0.89      506      504      256             2.0     16727.39     8.37    0.023    0.024     0.044
0.89-0.85      471      470      256             1.8     12960.49     8.05    0.027    0.028     0.044
0.85-0.79      372      371      260             1.4     11860.22     9.56    0.033    0.035     0.044
------------------------------------------------------------------------------------------------------
 inf-0.79     5952     5916     2564             2.3     36531.85     9.46    0.020    0.021     0.037
 inf-0.84     5703     5668     2378             2.4     37688.51     9.50    0.020    0.021     0.037
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.79      482      289      256   88.6      1.9     98454.85    19.60    0.013    0.021
1.79-1.43      773      265      256   96.6      3.0     53362.01    20.66    0.019    0.020
1.43-1.25      909      256      256  100.0      3.6     53123.28    19.80    0.018    0.020
1.25-1.14      827      256      256  100.0      3.2     32178.34    18.54    0.024    0.022
1.14-1.06      667      271      256   94.5      2.6     22242.36    14.19    0.025    0.027
1.06-0.99      449      283      256   90.5      1.8     20670.55    10.83    0.028    0.030
0.99-0.93      464      309      256   82.8      1.8     20428.66    12.98    0.024    0.029
0.93-0.89      504      297      256   86.2      2.0     16727.39    12.49    0.023    0.029
0.89-0.85      470      314      256   81.5      1.8     12960.49    11.80    0.027    0.030
0.85-0.79      371      555      260   46.8      1.4     11860.22    12.59    0.033    0.030
--------------------------------------------------------------------------------------------
 inf-0.79     5916     3095     2564   82.8      2.3     36531.85    16.16    0.020    0.023
 inf-0.84     5668     2630     2378   90.4      2.4     37688.51    16.41    0.020    0.023
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050375   -0.090076   -0.108873   (  0.000010    0.000013    0.000009 )
      -0.099939    0.117952   -0.048022   (  0.000007    0.000009    0.000006 )
       0.069685    0.103725   -0.040054   (  0.000010    0.000014    0.000009 )
   M - matrix:
       0.017381   -0.000022    0.007493   (  0.000002    0.000002    0.000002 )
      -0.000022    0.032785   -0.000012   (  0.000002    0.000004    0.000002 )
       0.007493   -0.000012    0.015764   (  0.000002    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050375   -0.090076   -0.108873   (  0.000010    0.000013    0.000009 )
      -0.099939    0.117952   -0.048022   (  0.000007    0.000009    0.000006 )
       0.069685    0.103725   -0.040054   (  0.000010    0.000014    0.000009 )
   M - matrix:
       0.017387    0.000000    0.007499   (  0.000002    0.000000    0.000002 )
       0.000000    0.032809    0.000000   (  0.000000    0.000004    0.000000 )
       0.007499    0.000000    0.015748   (  0.000002    0.000000    0.000002 )
    unit cell:
      13.1046(10)   8.5083(6) 13.7605(11)       
      89.993(6)   116.914(8)  89.956(6)   
      V = 1368.08(18) 
    unit cell:
      13.1053(12)   8.5043(5) 13.7701(12)       
      90.0        116.947(11) 90.0        
      V = 1368.08(19) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 120.500,93 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.683)
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=517.0000
PROFFIT INFO: num of signal pixels: min=83 max=633
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1882    3257    3552    3690    3840    4460    5518    6980    8410    8864    8954
Percent     21.0    36.4    39.7    41.2    42.9    49.8    61.6    78.0    93.9    99.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5982    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5982    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    206090           300        372445.36          94.18     100.00
    204793-    110882           300        152156.74          52.68     100.00
    110875-     67460           300         86871.96          39.23     100.00
     67275-     39093           300         51709.42          31.44     100.00
     39067-     23501           300         30343.13          23.00     100.00
     23489-     12688           300         17688.73          17.86     100.00
     12662-      6366           300          9262.17          12.51     100.00
      6362-      2561           300          4296.16           8.18     100.00
      2531-       458           300          1365.41           4.17      77.00
       458-      -338           302           118.86           0.61       0.33
------------------------------------------------------------------------------------
   1920016-      -338          3002         72577.49          28.37      87.67
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.73           300        183817.37          69.62       86.67
      1.73-      1.44           300        103525.56          35.83       86.33
      1.44-      1.31           300        125112.62          35.83       92.67
      1.31-      1.22           300         71903.88          25.43       89.67
      1.22-      1.14           300         59727.76          22.22       85.33
      1.14-      1.07           300         49936.61          19.28       89.33
      1.07-      0.98           300         39031.37          17.18       83.67
      0.98-      0.92           300         41457.62          20.28       90.67
      0.92-      0.86           300         28345.15          18.19       87.00
      0.86-      0.79           302         23245.82          19.87       85.43
------------------------------------------------------------------------------------
     12.26-      0.79          3002         72577.49          28.37       87.67
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:42:30 2024
Sorting 3002 observations
722 unique observations with >     7.00 F2/sig(F2)
3002 observations in 10 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       0      91    1262
Total number of frames 1262
Maximum number of 722 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
3002 observations in 10 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      45     637
Total number of frames 637
Frame #77 of 637 skipped from refinement
Frame #187 of 637 skipped from refinement
Frame #210 of 637 skipped from refinement
Frame #220 of 637 skipped from refinement
Frame #230 of 637 skipped from refinement
Frame #276 of 637 skipped from refinement
Frame #439 of 637 skipped from refinement
Frame #454 of 637 skipped from refinement
Frame #484 of 637 skipped from refinement
Frame #554 of 637 skipped from refinement
Frame #561 of 637 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
2332 observations >     7.00 F2/sig(F2)
2332 observations in 10 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      45     637
Total number of frames 637
Frame #16 of 637 skipped from refinement
Frame #77 of 637 skipped from refinement
Frame #85 of 637 skipped from refinement
Frame #171 of 637 skipped from refinement
Frame #179 of 637 skipped from refinement
Frame #187 of 637 skipped from refinement
Frame #200 of 637 skipped from refinement
Frame #210 of 637 skipped from refinement
Frame #214 of 637 skipped from refinement
Frame #218 of 637 skipped from refinement
Frame #220 of 637 skipped from refinement
Frame #230 of 637 skipped from refinement
Frame #251 of 637 skipped from refinement
Frame #276 of 637 skipped from refinement
Frame #290 of 637 skipped from refinement
Frame #296 of 637 skipped from refinement
Frame #427 of 637 skipped from refinement
Frame #436 of 637 skipped from refinement
Frame #439 of 637 skipped from refinement
Frame #454 of 637 skipped from refinement
Frame #463 of 637 skipped from refinement
Frame #470 of 637 skipped from refinement
Frame #484 of 637 skipped from refinement
Frame #490 of 637 skipped from refinement
Frame #515 of 637 skipped from refinement
Frame #522 of 637 skipped from refinement
Frame #540 of 637 skipped from refinement
Frame #554 of 637 skipped from refinement
Frame #561 of 637 skipped from refinement
Frame #584 of 637 skipped from refinement
30 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.9 (Out of 2332 removed 262 = 2070, unique = 719)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
2070 observations in 10 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      45     637
Total number of frames 637
Frame #16 of 637 skipped from refinement
Frame #33 of 637 skipped from refinement
Frame #37 of 637 skipped from refinement
Frame #46 of 637 skipped from refinement
Frame #73 of 637 skipped from refinement
Frame #77 of 637 skipped from refinement
Frame #85 of 637 skipped from refinement
Frame #171 of 637 skipped from refinement
Frame #179 of 637 skipped from refinement
Frame #187 of 637 skipped from refinement
Frame #200 of 637 skipped from refinement
Frame #210 of 637 skipped from refinement
Frame #214 of 637 skipped from refinement
Frame #218 of 637 skipped from refinement
Frame #220 of 637 skipped from refinement
Frame #230 of 637 skipped from refinement
Frame #251 of 637 skipped from refinement
Frame #276 of 637 skipped from refinement
Frame #290 of 637 skipped from refinement
Frame #296 of 637 skipped from refinement
Frame #363 of 637 skipped from refinement
Frame #427 of 637 skipped from refinement
Frame #436 of 637 skipped from refinement
Frame #439 of 637 skipped from refinement
Frame #454 of 637 skipped from refinement
Frame #463 of 637 skipped from refinement
Frame #470 of 637 skipped from refinement
Frame #484 of 637 skipped from refinement
Frame #490 of 637 skipped from refinement
Frame #515 of 637 skipped from refinement
Frame #522 of 637 skipped from refinement
Frame #540 of 637 skipped from refinement
Frame #554 of 637 skipped from refinement
Frame #561 of 637 skipped from refinement
Frame #584 of 637 skipped from refinement
Frame #622 of 637 skipped from refinement
36 frames need to be skipped from refinement, because of missing redundant and/or observable data
719 unique data precomputed (should be 719)
719 unique data with 2070 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.9 (Out of 2070 removed 0 = 2070, unique = 719)
719 unique data precomputed (should be 719)
719 unique data with 2070 observations
RMS deviation of equivalent data = 0.04092
Rint = 0.03487
1 observations identified as outliers and rejected
1655 observations used for refinement and 414 observations used for validation
 Test data:	Rint=   0.03597,  wR=   0.04456
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03267,  wR=   0.03853,  Acormin=0.971,  Acormax=1.023, Acor_av=1.004
 Test data:	Rint=   0.03301,  wR=   0.04172
 F test:    Probability=0.895, F=     1.166
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03230,  wR=   0.03825,  Acormin=0.962,  Acormax=1.027, Acor_av=1.002
 Test data:	Rint=   0.03241,  wR=   0.04120
 F test:    Probability=0.927, F=     1.196
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.02941,  wR=   0.03533,  Acormin=0.944,  Acormax=1.050, Acor_av=0.997
 Test data:	Rint=   0.03013,  wR=   0.03887
 F test:    Probability=0.993, F=     1.352
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.02924,  wR=   0.03514,  Acormin=0.945,  Acormax=1.054, Acor_av=0.999
 Test data:	Rint=   0.02963,  wR=   0.03845
 F test:    Probability=0.567, F=     1.021
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02766,  wR=   0.03330,  Acormin=0.937,  Acormax=1.050, Acor_av=0.993
 Test data:	Rint=   0.02903,  wR=   0.03739
 F test:    Probability=0.607, F=     1.035
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02817,  wR=   0.03368,  Acormin=0.939,  Acormax=1.061, Acor_av=0.999
 Test data:	Rint=   0.02905,  wR=   0.03741
 F test:    Probability=0.566, F=     1.021
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02811,  wR=   0.03356,  Acormin=0.940,  Acormax=1.064, Acor_av=0.998
 Test data:	Rint=   0.02889,  wR=   0.03726
 F test:    Probability=0.562, F=     1.020
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02675,  wR=   0.03196,  Acormin=0.934,  Acormax=1.070, Acor_av=0.994
 Test data:	Rint=   0.02901,  wR=   0.03720
 F test:    Probability=0.000, F=     0.982
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02635,  wR=   0.03156,  Acormin=0.939,  Acormax=1.081, Acor_av=0.996
 Test data:	Rint=   0.02797,  wR=   0.03601
 F test:    Probability=0.518, F=     1.006
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02667,  wR=   0.03148,  Acormin=0.927,  Acormax=1.075, Acor_av=0.997
 Test data:	Rint=   0.02741,  wR=   0.03570
 F test:    Probability=0.691, F=     1.067
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02655,  wR=   0.03140,  Acormin=0.928,  Acormax=1.072, Acor_av=0.996
 Test data:	Rint=   0.02724,  wR=   0.03554
 F test:    Probability=0.689, F=     1.066
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02558,  wR=   0.03037,  Acormin=0.931,  Acormax=1.083, Acor_av=0.996
 Test data:	Rint=   0.02739,  wR=   0.03553
 F test:    Probability=0.563, F=     1.022
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02522,  wR=   0.03017,  Acormin=0.926,  Acormax=1.078, Acor_av=0.996
 Test data:	Rint=   0.02690,  wR=   0.03474
 F test:    Probability=0.514, F=     1.005
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02440,  wR=   0.02940,  Acormin=0.928,  Acormax=1.078, Acor_av=0.996
 Test data:	Rint=   0.02634,  wR=   0.03459
 F test:    Probability=0.000, F=     0.972

Final absorption model (ne=4, no=0):
   Rint=   0.03013, Acormin=0.944, Acormax=1.050, Acor_av=0.997

Combined refinement in use
Rint:    0.03530
There are 601 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 614 pars with 188805 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04092
Using Levenberg-Marquardt:    0.00010
New wR=   0.02471
There are 36 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03487 with corrections    0.01953
Rint for all data:        0.03530 with corrections    0.01999
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02471
Using Levenberg-Marquardt:    0.00001
New wR=   0.02454
There are 36 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03487 with corrections    0.01927
Rint for all data:        0.03530 with corrections    0.01972
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02454
Using Levenberg-Marquardt:    0.00000
New wR=   0.02448
There are 36 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03487 with corrections    0.01916
Rint for all data:        0.03530 with corrections    0.01961
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02448
Using Levenberg-Marquardt:    0.00000
New wR=   0.02446
There are 36 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03487 with corrections    0.01910
Rint for all data:        0.03530 with corrections    0.01956
Final wR=   0.02446
Final frame scales: Min=  0.8784 Max=  1.0568
Final absorption correction factors: Amin=  0.9627 Amax=  1.0286
PROFFIT INFO: Inet (after scale3 abspack): min=-335.0109 max=1893138.1250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.2556 max=7518.3984

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/10 frame:1/201
3002 reflections read from tmp file
382 reflections are rejected (22 as outliers, 360 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7+
Number of groups:       0    492    219    128     53     29      4

Initial Chi^2=   0.38199
Cycle 1, Chi^2=   0.91489
Current error model SIG(F2)^2 =   0.92*(I_RAW + I_BACK)+(0.02795*<F2>)^2
Cycle 2, Chi^2=   0.99714
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.01846*<F2>)^2
Cycle 3, Chi^2=   1.00036
Current error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.01690*<F2>)^2
Cycle 4, Chi^2=   1.00006
Current error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.01671*<F2>)^2
Cycle 5, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.01669*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.01669*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1893138-    205035           300        368674.00          46.95     100.00
    204424-    112497           300        151755.26          37.67     100.00
    111486-     67228           300         86716.46          31.14     100.00
     67202-     38552           300         51839.49          26.06     100.00
     38466-     23690           300         30421.83          20.27     100.00
     23681-     12717           300         17658.64          16.07     100.00
     12656-      6334           300          9285.19          11.54     100.00
      6334-      2631           300          4312.32           7.64     100.00
      2620-       464           300          1372.39           3.91      72.33
       457-      -335           302           117.81           0.61       0.00
------------------------------------------------------------------------------------
   1893138-      -335          3002         72167.30          20.17      87.18
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.73           300        181089.54          33.83       86.00
      1.73-      1.44           300        102767.72          25.38       85.33
      1.44-      1.31           300        124956.47          25.11       92.00
      1.31-      1.22           300         71680.17          19.99       89.67
      1.22-      1.14           300         59273.86          17.95       85.00
      1.14-      1.07           300         49999.25          15.94       88.67
      1.07-      0.98           300         38910.67          14.46       82.67
      0.98-      0.92           300         41507.39          16.96       90.67
      0.92-      0.86           300         28624.76          15.47       86.67
      0.86-      0.79           302         23189.73          16.66       85.10
------------------------------------------------------------------------------------
     12.26-      0.79          3002         72167.30          20.17       87.18
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.73           300        181089.54          33.83       86.00
     12.26-      1.44           600        141928.63          29.61       85.67
     12.26-      1.31           900        136271.24          28.11       87.78
     12.26-      1.22          1200        120123.48          26.08       88.25
     12.26-      1.14          1500        107953.55          24.45       87.60
     12.26-      1.07          1800         98294.50          23.03       87.78
     12.26-      0.98          2100         89811.10          21.81       87.05
     12.26-      0.92          2400         83773.13          21.20       87.50
     12.26-      0.86          2700         77645.54          20.57       87.41
     12.26-      0.79          3002         72167.30          20.17       87.18
------------------------------------------------------------------------------------
     12.26-      0.79          3002         72167.30          20.17       87.18
 
Scale applied to data: s=0.528223 (maximum obs:1893138.125,used system gain:1.0)!

Without outlier rejection...
Rint      0.020; Rsigma      0.029:  data 3002  -> merged 1288
With outlier rejection (X-ray)...
Rint      0.019; Rsigma      0.029:  data 2987  -> merged 1288
Rejected total: 15, method kkm 15, method Blessing 0

Completeness
direct cell (a, b, c) = (13.105, 8.504, 13.770), (alpha, beta, gamma) = (90.000, 116.947, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791815, 12.275089


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.04 -    1.86      120      132     1.88    90.91      226
   1.84 -    1.45      125      132     2.89    94.70      361
   1.44 -    1.26      132      132     3.50   100.00      462
   1.26 -    1.14      132      132     3.34   100.00      441
   1.14 -    1.06      125      132     2.70    94.70      338
   1.06 -    1.00      119      132     1.80    90.15      214
   0.99 -    0.95      116      132     1.82    87.88      211
   0.94 -    0.90      112      132     1.94    84.85      217
   0.90 -    0.86      108      132     1.92    81.82      207
   0.86 -    0.84      108      132     1.76    81.82      190
 ---------------------------------------------------------------
  14.04 -    0.84     1197     1320     2.40    90.68     2867
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:42:30 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.104568   8.508265  14.065366  89.9515 119.2653  90.0443 

    5916 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.46



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2976   2967   2947   2947   4445   3948   3951   5916


N (int>3sigma) =      0   1305   1305      0   1259   1305   1761   1790   2668


Mean intensity =    0.0   20.1   20.2   -0.0   16.8   13.5   18.4   19.1   19.0


Mean int/sigma =    0.0    9.4    9.5   -0.1    8.8    6.3    9.4    9.5    9.5

Lattice type: C chosen          Volume:      1368.08

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.809    7.815   12.988   99.05  101.47  114.01 

Niggli form:     a.a =    60.987      b.b =    61.073      c.c =   168.701
                 b.c =   -15.970      a.c =   -20.168      a.b =   -24.835 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.091    MONOCLINIC C-lattice R(int) = 0.019 [  1681] Vol =   1368.1
Cell:   13.105   8.508  13.761   89.99  116.91   89.96    Volume:      1368.08
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [   970] Vol =    684.0
Cell:    7.809   7.815  12.988   99.05  101.47  114.01    Volume:       684.04
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2947   2938   2947   2976   4416   3948   3966   5916


N (int>3sigma) =      0   1259   1259      0   1305   1259   1761   1800   2668


Mean intensity =    0.0   16.8   16.9   -0.0   20.1   11.2   18.4   17.9   19.0


Mean int/sigma =    0.0    8.8    8.8   -0.1    9.4    5.9    9.4    9.5    9.5


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.005 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        73   111
 N I>3s   63     3
 <I>    35.9   0.0
 <I/s>  18.3   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     1302        13.105 8.508 13.761  89.99 116.91 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1302        22.898 8.508 13.105  89.96 147.60 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     1327        13.761 8.508 22.898  90.02 149.32 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.019     1651        13.105 8.508 13.761  89.99 116.91 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.019     1651        22.898 8.508 13.105  89.96 147.60 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.019     1681        13.761 8.508 22.898  90.02 149.32 90.01

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.104568   8.508265  13.760540  89.9926 116.9136  89.9557
ZERR    4.00   0.000984   0.000625   0.000547   0.0117   0.0041   0.0060
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1882278-   175890      367      364      128    2.8    336808.73    45.83    0.014    0.015
    175811-    98391      306      302      128    2.4    132121.24    35.97    0.017    0.018
     97218-    57216      318      318      128    2.5     75944.05    29.96    0.021    0.022
     57203-    33820      298      297      128    2.3     43587.36    23.89    0.030    0.032
     33807-    20421      294      292      128    2.3     26343.34    19.31    0.036    0.038
     20224-    11496      289      288      128    2.3     15021.13    14.63    0.047    0.047
     11484-     5445      287      286      128    2.2      7886.85    10.59    0.060    0.063
      5406-     1956      307      305      128    2.4      3602.78     6.96    0.080    0.084
      1911-      222      315      314      128    2.5       924.22     2.96    0.183    0.202
       216-     -335      221      221      136    1.6        57.24     0.34    0.592    0.749
-------------------------------------------------------------------------------------------
   1882278-     -335     3002     2987     1288    2.3     72069.07    20.15    0.019    0.020
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.80      249      247      128             1.9    188289.99    34.95    0.012    0.012     0.020
1.80-1.43      381      379      128             3.0    107362.08    25.80    0.019    0.020     0.026
1.43-1.26      447      445      128             3.5    109210.18    23.10    0.018    0.020     0.027
1.26-1.14      431      430      128             3.4     62944.89    18.73    0.022    0.025     0.034
1.14-1.06      346      344      128             2.7     43035.61    15.10    0.024    0.025     0.040
1.06-0.99      227      225      128             1.8     41057.17    14.74    0.024    0.025     0.040
0.99-0.93      230      230      128             1.8     41193.45    17.03    0.023    0.023     0.040
0.93-0.89      256      254      128             2.0     33454.41    16.00    0.022    0.022     0.040
0.89-0.85      237      236      128             1.8     26191.13    15.52    0.027    0.027     0.040
0.85-0.79      198      197      136             1.4     21383.28    16.61    0.033    0.035     0.040
------------------------------------------------------------------------------------------------------
 inf-0.79     3002     2987     1288             2.3     72069.07    20.15    0.019    0.020     0.029
 inf-0.84     2879     2865     1196             2.4     74263.77    20.29    0.019    0.020     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.80      247      141      128   90.8      1.9    188289.99    52.98    0.012    0.013
1.80-1.43      379      134      128   95.5      3.0    107362.08    49.72    0.019    0.015
1.43-1.26      445      128      128  100.0      3.5    109210.18    46.62    0.018    0.015
1.26-1.14      430      128      128  100.0      3.4     62944.89    36.89    0.022    0.019
1.14-1.06      344      135      128   94.8      2.7     43035.61    26.01    0.024    0.024
1.06-0.99      225      142      128   90.1      1.8     41057.17    20.61    0.024    0.028
0.99-0.93      230      155      128   82.6      1.8     41193.45    24.63    0.023    0.027
0.93-0.89      254      150      128   85.3      2.0     33454.41    23.77    0.022    0.027
0.89-0.85      236      156      128   82.1      1.8     26191.13    22.72    0.027    0.027
0.85-0.79      197      279      136   48.7      1.4     21383.28    21.81    0.033    0.027
--------------------------------------------------------------------------------------------
 inf-0.79     2987     1548     1288   83.2      2.3     72069.07    34.65    0.019    0.018
 inf-0.84     2865     1317     1196   90.8      2.4     74263.77    35.23    0.019    0.018
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.07525 8.50663 14.03768 89.96676 119.33275 89.90116
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:42:51 2024)
ID: 15908; threads 114; handles 6815; mem 847120.00 (6941100.00)kB; time: 12w 4d 20h 45m 59s

MEMORY INFO: Memory PF:20553.0, Ph:12207.0, V:6778.0;  
MEMORY INFO: Process info - Handles: 6816, Memory: PF:827.3,peak PF: 1472.8, WS: 621.4, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20554.0, Ph:12207.0, V:6780.0;  
MEMORY INFO: Process info - Handles: 6816, Memory: PF:829.1,peak PF: 1472.8, WS: 623.2, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:42:51 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000010    0.000013    0.000009 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000009    0.000006 )
       0.110636   -0.104034    0.040459   (  0.000010    0.000014    0.000009 )
     13.06178 (    0.00098 )     8.54340 (    0.00063 )    14.10224 (    0.00101 )
     89.93928 (    0.00588 )   119.45447 (    0.00759 )    89.58629 (    0.00602 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:42:51 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000010    0.000013    0.000009 )
      -0.051560   -0.116815    0.048314   (  0.000007    0.000009    0.000006 )
       0.110636   -0.104034    0.040459   (  0.000010    0.000014    0.000009 )
   M - matrix:
       0.018160    0.000010    0.008271   (  0.000003    0.000002    0.000002 )
       0.000010    0.032785   -0.000012   (  0.000002    0.000004    0.000002 )
       0.008271   -0.000012    0.015764   (  0.000002    0.000002    0.000002 )
    unit cell:
      13.0618(10)   8.5434(6) 14.1022(10)       
      89.939(6)   119.454(8)  89.586(6)   
      V = 1370.24(17) 
    unit cell:
      13.1053(13)   8.5043(5) 14.0644(13)       
      90.0        119.217(13) 90.0        
      V = 1368.1(2) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_101.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_101.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=149, end=198,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_149.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_149.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_149.rpb
PROFFITPEAK info: 399 peaks in the peak location table
UB fit with 208 obs out of 209 (total:209,skipped:0) (99.52%)
   UB - matrix:
       0.059054    0.088773    0.108951   (  0.000054    0.000064    0.000061 )
      -0.051829   -0.116743    0.048223   (  0.000061    0.000072    0.000069 )
       0.108885   -0.104806    0.039072   (  0.000056    0.000067    0.000064 )
   M - matrix:
       0.018030   -0.000119    0.008189   (  0.000015    0.000014    0.000011 )
      -0.000119    0.032494   -0.000053   (  0.000014    0.000025    0.000014 )
       0.008189   -0.000053    0.015722   (  0.000011    0.000014    0.000016 )
    unit cell:
      13.131(7)   8.546(4) 14.062(7)       
      90.00(4)  119.10(5)  89.75(4)  
      V = 1379(1) 
UB fit with 208 obs out of 209 (total:209,skipped:0) (99.52%)
   UB - matrix:
       0.059054    0.088773    0.108951   (  0.000054    0.000064    0.000061 )
      -0.051829   -0.116743    0.048223   (  0.000061    0.000072    0.000069 )
       0.108885   -0.104806    0.039072   (  0.000056    0.000067    0.000064 )
   M - matrix:
       0.018030   -0.000119    0.008189   (  0.000015    0.000014    0.000011 )
      -0.000119    0.032494   -0.000053   (  0.000014    0.000025    0.000014 )
       0.008189   -0.000053    0.015722   (  0.000011    0.000014    0.000016 )
    unit cell:
      13.131(7)   8.546(4) 14.062(7)       
      90.00(4)  119.10(5)  89.75(4)  
      V = 1379(1) 
OTKP changes: 130 1 1 1 
   No constraint
   UB - matrix:
       0.059189    0.089926    0.109098   (  0.000029    0.000035    0.000033 )
      -0.051614   -0.117411    0.048470   (  0.000046    0.000055    0.000052 )
       0.109714   -0.104007    0.039536   (  0.000054    0.000064    0.000061 )
   M - matrix:
       0.018204   -0.000028    0.008293   (  0.000013    0.000011    0.000009 )
      -0.000028    0.032689    0.000008   (  0.000011    0.000020    0.000011 )
       0.008293    0.000008    0.015815   (  0.000009    0.000011    0.000010 )
   Constraint
   UB - matrix:
       0.059189    0.089926    0.109098   (  0.000029    0.000035    0.000033 )
      -0.051614   -0.117411    0.048470   (  0.000046    0.000055    0.000052 )
       0.109714   -0.104007    0.039536   (  0.000054    0.000064    0.000061 )
   M - matrix:
       0.018196    0.000000    0.008312   (  0.000014    0.000000    0.000009 )
       0.000000    0.032676    0.000000   (  0.000000    0.000013    0.000000 )
       0.008312    0.000000    0.015824   (  0.000009    0.000000    0.000010 )
UB fit with 209 obs out of 209 (total:209,skipped:0) (100.00%)
    unit cell:
      13.088(6)   8.521(3) 14.042(5)       
      90.06(3)  119.26(4)  89.91(3)  
      V = 1366.1(9) 
    unit cell:
      13.096(7)   8.5201(16) 14.043(7)       
      90.0      119.33(7)    90.0      
      V = 1366(1) 
UB fit with 209 obs out of 209 (total:209,skipped:0) (100.00%)
   UB - matrix:
       0.059189    0.089926    0.109098   (  0.000029    0.000035    0.000033 )
      -0.051614   -0.117411    0.048470   (  0.000046    0.000055    0.000052 )
       0.109714   -0.104007    0.039536   (  0.000054    0.000064    0.000061 )
   M - matrix:
       0.018204   -0.000028    0.008293   (  0.000013    0.000011    0.000009 )
      -0.000028    0.032689    0.000008   (  0.000011    0.000020    0.000011 )
       0.008293    0.000008    0.015815   (  0.000009    0.000011    0.000010 )
    unit cell:
      13.088(6)   8.521(3) 14.042(5)       
      90.06(3)  119.26(4)  89.91(3)  
      V = 1366.1(9) 
OTKP changes: 130 1 1 1 
   No constraint
   UB - matrix:
       0.059189    0.089928    0.109098   (  0.000029    0.000035    0.000033 )
      -0.051614   -0.117412    0.048470   (  0.000046    0.000055    0.000052 )
       0.109715   -0.104005    0.039537   (  0.000054    0.000064    0.000061 )
   M - matrix:
       0.018205   -0.000028    0.008293   (  0.000013    0.000011    0.000009 )
      -0.000028    0.032690    0.000008   (  0.000011    0.000020    0.000011 )
       0.008293    0.000008    0.015815   (  0.000009    0.000011    0.000010 )
   Constraint
   UB - matrix:
       0.059189    0.089928    0.109098   (  0.000029    0.000035    0.000033 )
      -0.051614   -0.117412    0.048470   (  0.000046    0.000055    0.000052 )
       0.109715   -0.104005    0.039537   (  0.000054    0.000064    0.000061 )
   M - matrix:
       0.018196    0.000000    0.008312   (  0.000014    0.000000    0.000009 )
       0.000000    0.032676    0.000000   (  0.000000    0.000013    0.000000 )
       0.008312    0.000000    0.015824   (  0.000009    0.000000    0.000010 )
UB fit with 209 obs out of 209 (total:209,skipped:0) (100.00%)
    unit cell:
      13.088(6)   8.521(3) 14.042(5)       
      90.06(3)  119.26(4)  89.91(3)  
      V = 1366.1(9) 
    unit cell:
      13.096(7)   8.5201(16) 14.043(7)       
      90.0      119.33(7)    90.0      
      V = 1366(1) 
209 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.704)
HKL list info: 1371 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.059189    0.089928    0.109098   (  0.000029    0.000035    0.000033 )
      -0.051614   -0.117412    0.048470   (  0.000046    0.000055    0.000052 )
       0.109715   -0.104005    0.039537   (  0.000054    0.000064    0.000061 )
   M - matrix:
       0.018205   -0.000028    0.008293   (  0.000013    0.000011    0.000009 )
      -0.000028    0.032690    0.000008   (  0.000011    0.000020    0.000011 )
       0.008293    0.000008    0.015815   (  0.000009    0.000011    0.000010 )
   Constraint
   UB - matrix:
       0.059189    0.089928    0.109098   (  0.000029    0.000035    0.000033 )
      -0.051614   -0.117412    0.048470   (  0.000046    0.000055    0.000052 )
       0.109715   -0.104005    0.039537   (  0.000054    0.000064    0.000061 )
   M - matrix:
       0.018196    0.000000    0.008312   (  0.000014    0.000000    0.000009 )
       0.000000    0.032676    0.000000   (  0.000000    0.000013    0.000000 )
       0.008312    0.000000    0.015824   (  0.000009    0.000000    0.000010 )
UB fit with 209 obs out of 209 (total:209,skipped:0) (100.00%)
    unit cell:
      13.088(6)   8.521(3) 14.042(5)       
      90.06(3)  119.26(4)  89.91(3)  
      V = 1366.1(9) 
    unit cell:
      13.096(7)   8.5201(16) 14.043(7)       
      90.0      119.33(7)    90.0      
      V = 1366(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 209 obs out of 209 (total:209,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    124.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=149, end=198,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_149.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_149.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_149.rpb
39 of 385 peaks identified as outliers and rejected
346 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
346 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10.tabbin file
346 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.81- 1.52  |        35    |    1.116 ( 0.124)   |    0.773 ( 0.179)   |    0.545 ( 0.311)   |
  1.52- 1.38  |        35    |    1.121 ( 0.175)   |    0.744 ( 0.172)   |    0.512 ( 0.204)   |
  1.38- 1.27  |        35    |    1.072 ( 0.221)   |    0.770 ( 0.172)   |    0.641 ( 0.252)   |
  1.26- 1.19  |        35    |    1.100 ( 0.154)   |    0.777 ( 0.104)   |    0.574 ( 0.166)   |
  1.19- 1.10  |        35    |    1.154 ( 0.190)   |    0.867 ( 0.175)   |    0.583 ( 0.204)   |
  1.10- 1.05  |        35    |    1.169 ( 0.178)   |    0.901 ( 0.139)   |    0.592 ( 0.172)   |
  1.01- 0.95  |        35    |    1.146 ( 0.174)   |    1.057 ( 0.159)   |    0.628 ( 0.256)   |
  0.95- 0.91  |        35    |    1.147 ( 0.212)   |    1.149 ( 0.151)   |    0.735 ( 0.206)   |
  0.91- 0.85  |        35    |    1.168 ( 0.189)   |    1.181 ( 0.152)   |    0.879 ( 0.200)   |
  0.85- 0.81  |        31    |    1.222 ( 0.161)   |    1.081 ( 0.157)   |    0.959 ( 0.252)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.81- 0.81  |       346    |    1.140 ( 0.184)   |    0.928 ( 0.226)   |    0.661 ( 0.265)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
UB fit with 346 obs out of 346 (total:346,skipped:0) (100.00%)
   UB - matrix:
       0.059155    0.089888    0.109014   (  0.000015    0.000018    0.000017 )
      -0.051787   -0.117490    0.048270   (  0.000013    0.000015    0.000014 )
       0.109691   -0.103913    0.039660   (  0.000013    0.000015    0.000014 )
   M - matrix:
       0.018213    0.000003    0.008299   (  0.000004    0.000003    0.000003 )
       0.000003    0.032682    0.000007   (  0.000003    0.000006    0.000003 )
       0.008299    0.000007    0.015787   (  0.000003    0.000003    0.000004 )
    unit cell:
      13.0903(14)   8.5217(10) 14.0603(18)       
      90.014(10)  119.304(12)  90.000(9)   
      V = 1367.8(3) 
OTKP changes: 346 1 1 1 
   No constraint
   UB - matrix:
       0.059211    0.089815    0.109116   (  0.000011    0.000013    0.000013 )
      -0.051685   -0.117761    0.048370   (  0.000012    0.000014    0.000013 )
       0.109877   -0.103930    0.039615   (  0.000014    0.000016    0.000015 )
   M - matrix:
       0.018250   -0.000015    0.008314   (  0.000004    0.000003    0.000002 )
      -0.000015    0.032736   -0.000013   (  0.000003    0.000005    0.000003 )
       0.008314   -0.000013    0.015815   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.059211    0.089815    0.109116   (  0.000011    0.000013    0.000013 )
      -0.051685   -0.117761    0.048370   (  0.000012    0.000014    0.000013 )
       0.109877   -0.103930    0.039615   (  0.000014    0.000016    0.000015 )
   M - matrix:
       0.018241    0.000000    0.008319   (  0.000004    0.000000    0.000002 )
       0.000000    0.032749    0.000000   (  0.000000    0.000003    0.000000 )
       0.008319    0.000000    0.015825   (  0.000002    0.000000    0.000003 )
UB fit with 346 obs out of 346 (total:346,skipped:0) (100.00%)
    unit cell:
      13.0763(14)   8.5147(9) 14.0468(14)       
      89.982(8)   119.298(11) 89.978(9)   
      V = 1363.9(2) 
    unit cell:
      13.082(2)   8.5132(4) 14.0452(19)       
      90.0      119.315(18) 90.0        
      V = 1363.9(3) 

*** 3D peak analysis started - run 10 (2nd cycle) ***
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.693)
HKL list info: 1368 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.059211    0.089815    0.109116   (  0.000011    0.000013    0.000013 )
      -0.051685   -0.117761    0.048370   (  0.000012    0.000014    0.000013 )
       0.109877   -0.103930    0.039615   (  0.000014    0.000016    0.000015 )
   M - matrix:
       0.018250   -0.000015    0.008314   (  0.000004    0.000003    0.000002 )
      -0.000015    0.032736   -0.000013   (  0.000003    0.000005    0.000003 )
       0.008314   -0.000013    0.015815   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.059211    0.089815    0.109116   (  0.000011    0.000013    0.000013 )
      -0.051685   -0.117761    0.048370   (  0.000012    0.000014    0.000013 )
       0.109877   -0.103930    0.039615   (  0.000014    0.000016    0.000015 )
   M - matrix:
       0.018241    0.000000    0.008319   (  0.000004    0.000000    0.000002 )
       0.000000    0.032749    0.000000   (  0.000000    0.000003    0.000000 )
       0.008319    0.000000    0.015825   (  0.000002    0.000000    0.000003 )
UB fit with 346 obs out of 346 (total:346,skipped:0) (100.00%)
    unit cell:
      13.0763(14)   8.5147(9) 14.0468(14)       
      89.982(8)   119.298(11) 89.978(9)   
      V = 1363.9(2) 
    unit cell:
      13.082(2)   8.5132(4) 14.0452(19)       
      90.0      119.315(18) 90.0        
      V = 1363.9(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 346 obs out of 346 (total:346,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    124.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=149, end=198,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_149.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_149.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_149.rpb
46 of 381 peaks identified as outliers and rejected
335 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
335 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10.tabbin file
335 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        34    |    1.154 ( 0.154)   |    0.801 ( 0.209)   |    0.546 ( 0.290)   |
  1.52- 1.38  |        34    |    1.118 ( 0.162)   |    0.756 ( 0.186)   |    0.559 ( 0.199)   |
  1.38- 1.27  |        34    |    1.084 ( 0.225)   |    0.750 ( 0.172)   |    0.622 ( 0.193)   |
  1.26- 1.19  |        34    |    1.095 ( 0.144)   |    0.768 ( 0.105)   |    0.583 ( 0.156)   |
  1.18- 1.10  |        34    |    1.166 ( 0.169)   |    0.869 ( 0.130)   |    0.547 ( 0.162)   |
  1.10- 1.05  |        34    |    1.162 ( 0.210)   |    0.908 ( 0.132)   |    0.620 ( 0.161)   |
  1.05- 0.96  |        34    |    1.133 ( 0.169)   |    1.066 ( 0.135)   |    0.628 ( 0.248)   |
  0.95- 0.91  |        34    |    1.099 ( 0.239)   |    1.143 ( 0.171)   |    0.744 ( 0.234)   |
  0.91- 0.85  |        34    |    1.145 ( 0.160)   |    1.156 ( 0.169)   |    0.881 ( 0.187)   |
  0.85- 0.81  |        29    |    1.209 ( 0.154)   |    1.076 ( 0.141)   |    0.984 ( 0.245)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       335    |    1.135 ( 0.185)   |    0.927 ( 0.223)   |    0.667 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 11 ***
BACKGROUND INFO: Ranges
  - Red run list: start=160, end=202, width=0.500
  - Required frames: #=50, start=160, end=209,
  - Adjusted required frames (range): #=43, start=160, end=202,
Data range for background initialization of run 11 more narrow than requested (is:43,should:50)
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_160.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_160.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_160.rpb
PROFFITPEAK info: 83 peaks in the peak location table
UB fit with 43 obs out of 43 (total:43,skipped:0) (100.00%)
   UB - matrix:
       0.058157    0.090267    0.108072   (  0.000164    0.000275    0.000149 )
      -0.050919   -0.118108    0.048417   (  0.000130    0.000219    0.000119 )
       0.109766   -0.102569    0.039053   (  0.000130    0.000218    0.000118 )
   M - matrix:
       0.018023    0.000005    0.008107   (  0.000037    0.000040    0.000026 )
       0.000005    0.032618    0.000031   (  0.000040    0.000085    0.000040 )
       0.008107    0.000031    0.015549   (  0.000026    0.000040    0.000035 )
    unit cell:
      13.116(15)   8.530(11) 14.121(19)       
      90.08(10)  118.96(13)  89.97(10)  
      V = 1382(3) 
UB fit with 43 obs out of 43 (total:43,skipped:0) (100.00%)
   UB - matrix:
       0.058157    0.090267    0.108072   (  0.000164    0.000275    0.000149 )
      -0.050919   -0.118108    0.048417   (  0.000130    0.000219    0.000119 )
       0.109766   -0.102569    0.039053   (  0.000130    0.000218    0.000118 )
   M - matrix:
       0.018023    0.000005    0.008107   (  0.000037    0.000040    0.000026 )
       0.000005    0.032618    0.000031   (  0.000040    0.000085    0.000040 )
       0.008107    0.000031    0.015549   (  0.000026    0.000040    0.000035 )
    unit cell:
      13.116(15)   8.530(11) 14.121(19)       
      90.08(10)  118.96(13)  89.97(10)  
      V = 1382(3) 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
   No constraint
   UB - matrix:
       0.058117    0.090760    0.108528   (  0.000126    0.000212    0.000115 )
      -0.052067   -0.118363    0.048118   (  0.000102    0.000172    0.000093 )
       0.110225   -0.103436    0.040322   (  0.000111    0.000187    0.000102 )
   M - matrix:
       0.018238    0.000036    0.008246   (  0.000030    0.000033    0.000021 )
       0.000036    0.032946   -0.000016   (  0.000033    0.000068    0.000032 )
       0.008246   -0.000016    0.015720   (  0.000021    0.000032    0.000028 )
   Constraint
   UB - matrix:
       0.058117    0.090760    0.108528   (  0.000126    0.000212    0.000115 )
      -0.052067   -0.118363    0.048118   (  0.000102    0.000172    0.000093 )
       0.110225   -0.103436    0.040322   (  0.000111    0.000187    0.000102 )
   M - matrix:
       0.018331    0.000000    0.008337   (  0.000066    0.000000    0.000050 )
       0.000000    0.032793    0.000000   (  0.000000    0.000052    0.000000 )
       0.008337    0.000000    0.015786   (  0.000050    0.000000    0.000038 )
UB fit with 43 obs out of 43 (total:43,skipped:0) (100.00%)
    unit cell:
      13.061(13)   8.487(8) 14.069(14)       
      89.91(8)   119.15(10) 90.12(8)   
      V = 1362(2) 
    unit cell:
      13.06(4)   8.508(7) 14.07(3)       
      90.0     119.3(3)   90.0     
      V = 1362(5) 
UB fit with 43 obs out of 43 (total:43,skipped:0) (100.00%)
   UB - matrix:
       0.058117    0.090760    0.108528   (  0.000126    0.000212    0.000115 )
      -0.052067   -0.118363    0.048118   (  0.000102    0.000172    0.000093 )
       0.110225   -0.103436    0.040322   (  0.000111    0.000187    0.000102 )
   M - matrix:
       0.018238    0.000036    0.008246   (  0.000030    0.000033    0.000021 )
       0.000036    0.032946   -0.000016   (  0.000033    0.000068    0.000032 )
       0.008246   -0.000016    0.015720   (  0.000021    0.000032    0.000028 )
    unit cell:
      13.061(13)   8.487(8) 14.069(14)       
      89.91(8)   119.15(10) 90.12(8)   
      V = 1362(2) 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
   No constraint
   UB - matrix:
       0.058116    0.090761    0.108529   (  0.000126    0.000212    0.000115 )
      -0.052069   -0.118363    0.048117   (  0.000102    0.000172    0.000093 )
       0.110226   -0.103437    0.040324   (  0.000111    0.000187    0.000102 )
   M - matrix:
       0.018238    0.000036    0.008247   (  0.000030    0.000033    0.000021 )
       0.000036    0.032947   -0.000016   (  0.000033    0.000068    0.000032 )
       0.008247   -0.000016    0.015720   (  0.000021    0.000032    0.000028 )
   Constraint
   UB - matrix:
       0.058116    0.090761    0.108529   (  0.000126    0.000212    0.000115 )
      -0.052069   -0.118363    0.048117   (  0.000102    0.000172    0.000093 )
       0.110226   -0.103437    0.040324   (  0.000111    0.000187    0.000102 )
   M - matrix:
       0.018331    0.000000    0.008337   (  0.000066    0.000000    0.000050 )
       0.000000    0.032793    0.000000   (  0.000000    0.000052    0.000000 )
       0.008337    0.000000    0.015786   (  0.000050    0.000000    0.000038 )
UB fit with 43 obs out of 43 (total:43,skipped:0) (100.00%)
    unit cell:
      13.061(13)   8.487(8) 14.069(14)       
      89.91(8)   119.15(10) 90.12(8)   
      V = 1362(2) 
    unit cell:
      13.06(4)   8.508(7) 14.07(3)       
      90.0     119.3(3)   90.0     
      V = 1362(5) 
43 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Run 11 Omega scan: (156.500 - 178.000,43 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.662)
HKL list info: 562 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 43 obs out of 43 (total:43,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     76.68 ph=    -30.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=160, end=202, width=0.500
  - Required frames: #=50, start=160, end=209,
  - Adjusted required frames (range): #=43, start=160, end=202,
Data range for background initialization of run 11 more narrow than requested (is:43,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_160.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_160.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_160.rpb
9 of 71 peaks identified as outliers and rejected
62 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
62 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11.tabbin file
62 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.29  |         6    |    1.184 ( 0.094)   |    0.792 ( 0.104)   |    0.487 ( 0.182)   |
  1.29- 1.25  |         6    |    1.291 ( 0.290)   |    0.738 ( 0.142)   |    0.555 ( 0.184)   |
  1.24- 1.17  |         6    |    1.153 ( 0.245)   |    0.733 ( 0.211)   |    0.581 ( 0.318)   |
  1.15- 1.09  |         6    |    1.188 ( 0.275)   |    0.830 ( 0.113)   |    0.560 ( 0.101)   |
  1.08- 1.06  |         6    |    1.265 ( 0.100)   |    0.803 ( 0.173)   |    0.583 ( 0.270)   |
  1.05- 1.02  |         6    |    1.081 ( 0.251)   |    1.024 ( 0.074)   |    0.590 ( 0.149)   |
  1.02- 0.98  |         6    |    1.071 ( 0.099)   |    0.970 ( 0.130)   |    0.636 ( 0.228)   |
  0.93- 0.90  |         6    |    1.327 ( 0.217)   |    1.222 ( 0.101)   |    0.673 ( 0.157)   |
  0.89- 0.85  |         6    |    1.174 ( 0.181)   |    1.261 ( 0.130)   |    0.858 ( 0.261)   |
  0.84- 0.81  |         8    |    1.249 ( 0.115)   |    1.064 ( 0.194)   |    1.043 ( 0.288)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.81  |        62    |    1.200 ( 0.215)   |    0.948 ( 0.234)   |    0.669 ( 0.284)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
   UB - matrix:
       0.058513    0.090312    0.108921   (  0.000024    0.000030    0.000020 )
      -0.052183   -0.117958    0.047953   (  0.000035    0.000044    0.000029 )
       0.110171   -0.103670    0.040317   (  0.000021    0.000027    0.000018 )
   M - matrix:
       0.018284    0.000018    0.008313   (  0.000006    0.000007    0.000004 )
       0.000018    0.032818    0.000001   (  0.000007    0.000013    0.000006 )
       0.008313    0.000001    0.015789   (  0.000004    0.000006    0.000005 )
    unit cell:
      13.063(3)    8.5040(19) 14.058(3)        
      89.978(18) 119.29(2)    90.048(18) 
      V = 1362.0(5) 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
   No constraint
   UB - matrix:
       0.058379    0.090339    0.108949   (  0.000023    0.000030    0.000019 )
      -0.052355   -0.117942    0.047877   (  0.000031    0.000039    0.000026 )
       0.110322   -0.103710    0.040509   (  0.000020    0.000025    0.000017 )
   M - matrix:
       0.018320    0.000007    0.008323   (  0.000006    0.000006    0.000004 )
       0.000007    0.032827   -0.000006   (  0.000006    0.000012    0.000005 )
       0.008323   -0.000006    0.015803   (  0.000004    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058379    0.090339    0.108949   (  0.000023    0.000030    0.000019 )
      -0.052355   -0.117942    0.047877   (  0.000031    0.000039    0.000026 )
       0.110322   -0.103710    0.040509   (  0.000020    0.000025    0.000017 )
   M - matrix:
       0.018293    0.000000    0.008303   (  0.000024    0.000000    0.000019 )
       0.000000    0.032801    0.000000   (  0.000000    0.000013    0.000000 )
       0.008303    0.000000    0.015786   (  0.000019    0.000000    0.000016 )
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
      13.050(3)    8.5028(17) 14.050(3)        
      89.974(16) 119.28(2)    90.028(16) 
      V = 1359.8(5) 
    unit cell:
      13.049(13)   8.5024(17) 14.047(12)       
      90.0       119.25(13)   90.0       
      V = 1360(2) 

*** 3D peak analysis started - run 11 (2nd cycle) ***
Run 11 Omega scan: (156.500 - 178.000,43 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.658)
HKL list info: 562 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     76.68 ph=    -30.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=160, end=202, width=0.500
  - Required frames: #=50, start=160, end=209,
  - Adjusted required frames (range): #=43, start=160, end=202,
Data range for background initialization of run 11 more narrow than requested (is:43,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_160.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_160.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_160.rpb
7 of 72 peaks identified as outliers and rejected
65 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
65 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11.tabbin file
65 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.29  |         7    |    1.139 ( 0.122)   |    0.767 ( 0.101)   |    0.611 ( 0.210)   |
  1.29- 1.24  |         7    |    1.182 ( 0.207)   |    0.729 ( 0.142)   |    0.570 ( 0.236)   |
  1.23- 1.13  |         7    |    1.096 ( 0.277)   |    0.796 ( 0.203)   |    0.512 ( 0.215)   |
  1.12- 1.06  |         7    |    1.229 ( 0.235)   |    0.825 ( 0.104)   |    0.534 ( 0.092)   |
  1.06- 1.02  |         7    |    1.105 ( 0.225)   |    0.926 ( 0.145)   |    0.657 ( 0.286)   |
  1.02- 0.93  |         7    |    1.087 ( 0.127)   |    0.989 ( 0.100)   |    0.633 ( 0.232)   |
  0.92- 0.88  |         7    |    1.276 ( 0.205)   |    1.162 ( 0.105)   |    0.713 ( 0.142)   |
  0.86- 0.84  |         7    |    1.325 ( 0.264)   |    1.246 ( 0.183)   |    1.010 ( 0.169)   |
  0.83- 0.81  |         7    |    1.196 ( 0.091)   |    0.967 ( 0.285)   |    1.010 ( 0.357)   |
  0.81- 0.80  |         2    |    1.378 ( 0.005)   |    0.840 ( 0.069)   |    1.025 ( 0.064)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |        65    |    1.188 ( 0.219)   |    0.931 ( 0.231)   |    0.705 ( 0.290)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.4  |       228    |    1.108 ( 0.165)   |    0.957 ( 0.234)   |    0.678 ( 0.263)   |
 10.4-13.0  |       228    |    1.106 ( 0.185)   |    0.966 ( 0.223)   |    0.661 ( 0.260)   |
 13.0-16.5  |       228    |    1.123 ( 0.177)   |    0.953 ( 0.229)   |    0.674 ( 0.299)   |
 16.5-19.7  |       228    |    1.105 ( 0.173)   |    0.952 ( 0.245)   |    0.692 ( 0.271)   |
 19.7-22.3  |       228    |    1.122 ( 0.174)   |    0.908 ( 0.213)   |    0.655 ( 0.268)   |
 22.3-24.6  |       228    |    1.108 ( 0.186)   |    0.930 ( 0.217)   |    0.640 ( 0.269)   |
 24.6-28.0  |       228    |    1.136 ( 0.186)   |    0.908 ( 0.193)   |    0.639 ( 0.270)   |
 28.1-32.4  |       228    |    1.150 ( 0.218)   |    0.885 ( 0.205)   |    0.649 ( 0.244)   |
 32.4-35.2  |       228    |    1.120 ( 0.207)   |    0.834 ( 0.203)   |    0.617 ( 0.217)   |
 35.3-44.0  |       227    |    1.149 ( 0.215)   |    0.800 ( 0.196)   |    0.574 ( 0.189)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      2279    |    1.123 ( 0.190)   |    0.909 ( 0.223)   |    0.648 ( 0.259)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0011 b=0.98
 e2 dimension: a=-0.0054 b=1.12
 e3 dimension: a=-0.0042 b=1.09

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       103
Maximum peak integral for reflections I/sig<=    100 - raw:      9175 lp-corr:     13321
Maximum peak integral for reflections I/sig<=  10000 - raw:     15886 lp-corr:     18825
PROFFITPEAK - Finished at Mon Feb 19 09:42:58 2024
PROFFITMAIN - Started at Mon Feb 19 09:42:58 2024
OTKP changes: 2259 5 6 6 
OTKP changes: 2259 5 6 6 
   No constraint
   UB - matrix:
       0.058684    0.090086    0.108885   (  0.000006    0.000008    0.000006 )
      -0.051860   -0.117663    0.048160   (  0.000005    0.000007    0.000005 )
       0.109829   -0.103714    0.040033   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.018196   -0.000002    0.008289   (  0.000002    0.000002    0.000001 )
      -0.000002    0.032717   -0.000010   (  0.000002    0.000003    0.000001 )
       0.008289   -0.000010    0.015778   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.058684    0.090086    0.108885   (  0.000006    0.000008    0.000006 )
      -0.051860   -0.117663    0.048160   (  0.000005    0.000007    0.000005 )
       0.109829   -0.103714    0.040033   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.018188    0.000000    0.008272   (  0.000001    0.000000    0.000001 )
       0.000000    0.032731    0.000000   (  0.000000    0.000002    0.000000 )
       0.008272    0.000000    0.015758   (  0.000001    0.000000    0.000001 )
UB fit with 2279 obs out of 2279 (total:2279,skipped:0) (100.00%)
    unit cell:
      13.0947(7)   8.5172(4) 14.0622(7)       
      89.975(4)  119.289(5)  90.008(4)  
      V = 1367.87(12) 
    unit cell:
      13.0912(7)   8.5146(3) 14.0645(7)       
      90.0       119.248(7)  90.0       
      V = 1367.87(11) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed

*** 3D integration started - run 10 (iprocessrunproffitmain) ***

Discarded reflections (start of 10, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    124.68 ph=   -150.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
   UB - matrix:
       0.059115    0.090032    0.108920   (  0.000017    0.000019    0.000019 )
      -0.051783   -0.117529    0.048280   (  0.000013    0.000015    0.000014 )
       0.109732   -0.103849    0.039709   (  0.000013    0.000015    0.000015 )
   M - matrix:
       0.018217    0.000013    0.008296   (  0.000004    0.000003    0.000003 )
       0.000013    0.032703    0.000008   (  0.000003    0.000006    0.000004 )
       0.008296    0.000008    0.015771   (  0.000003    0.000004    0.000004 )
    unit cell:
      13.0889(14)   8.5189(10) 14.0672(19)       
      90.007(10)  119.304(13)  90.023(9)   
      V = 1367.8(3) 
OTKP changes: 335 1 1 1 
   No constraint
   UB - matrix:
       0.059211    0.089825    0.109107   (  0.000011    0.000013    0.000012 )
      -0.051685   -0.117791    0.048368   (  0.000011    0.000013    0.000013 )
       0.109894   -0.103916    0.039629   (  0.000014    0.000016    0.000016 )
   M - matrix:
       0.018254   -0.000013    0.008315   (  0.000004    0.000003    0.000002 )
      -0.000013    0.032742   -0.000015   (  0.000003    0.000005    0.000003 )
       0.008315   -0.000015    0.015814   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.059211    0.089825    0.109107   (  0.000011    0.000013    0.000012 )
      -0.051685   -0.117791    0.048368   (  0.000011    0.000013    0.000013 )
       0.109894   -0.103916    0.039629   (  0.000014    0.000016    0.000016 )
   M - matrix:
       0.018242    0.000000    0.008319   (  0.000004    0.000000    0.000002 )
       0.000000    0.032756    0.000000   (  0.000000    0.000003    0.000000 )
       0.008319    0.000000    0.015827   (  0.000002    0.000000    0.000003 )
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
    unit cell:
      13.0755(14)   8.5139(9) 14.0480(14)       
      89.975(8)   119.302(11) 89.986(9)   
      V = 1363.8(2) 
    unit cell:
      13.0822(19)   8.5124(4) 14.0451(18)       
      90.0        119.316(18) 90.0        
      V = 1363.8(3) 
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
HKL list info: 1332 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.059211    0.089825    0.109107   (  0.000011    0.000013    0.000012 )
      -0.051685   -0.117791    0.048368   (  0.000011    0.000013    0.000013 )
       0.109894   -0.103916    0.039629   (  0.000014    0.000016    0.000016 )
   M - matrix:
       0.018254   -0.000013    0.008315   (  0.000004    0.000003    0.000002 )
      -0.000013    0.032742   -0.000015   (  0.000003    0.000005    0.000003 )
       0.008315   -0.000015    0.015814   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.059211    0.089825    0.109107   (  0.000011    0.000013    0.000012 )
      -0.051685   -0.117791    0.048368   (  0.000011    0.000013    0.000013 )
       0.109894   -0.103916    0.039629   (  0.000014    0.000016    0.000016 )
   M - matrix:
       0.018242    0.000000    0.008319   (  0.000004    0.000000    0.000002 )
       0.000000    0.032756    0.000000   (  0.000000    0.000003    0.000000 )
       0.008319    0.000000    0.015827   (  0.000002    0.000000    0.000003 )
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
    unit cell:
      13.0755(14)   8.5139(9) 14.0480(14)       
      89.975(8)   119.302(11) 89.986(9)   
      V = 1363.8(2) 
    unit cell:
      13.0822(19)   8.5124(4) 14.0451(18)       
      90.0        119.316(18) 90.0        
      V = 1363.8(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 10) *******
   No constraint
   UB - matrix:
       0.059211    0.089825    0.109107   (  0.000011    0.000013    0.000012 )
      -0.051685   -0.117791    0.048368   (  0.000011    0.000013    0.000013 )
       0.109894   -0.103916    0.039629   (  0.000014    0.000016    0.000016 )
   M - matrix:
       0.018254   -0.000013    0.008315   (  0.000004    0.000003    0.000002 )
      -0.000013    0.032742   -0.000015   (  0.000003    0.000005    0.000003 )
       0.008315   -0.000015    0.015814   (  0.000002    0.000003    0.000003 )
   Constraint
   UB - matrix:
       0.059211    0.089825    0.109107   (  0.000011    0.000013    0.000012 )
      -0.051685   -0.117791    0.048368   (  0.000011    0.000013    0.000013 )
       0.109894   -0.103916    0.039629   (  0.000014    0.000016    0.000016 )
   M - matrix:
       0.018242    0.000000    0.008319   (  0.000004    0.000000    0.000002 )
       0.000000    0.032756    0.000000   (  0.000000    0.000003    0.000000 )
       0.008319    0.000000    0.015827   (  0.000002    0.000000    0.000003 )
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
    unit cell:
      13.0755(14)   8.5139(9) 14.0480(14)       
      89.975(8)   119.302(11) 89.986(9)   
      V = 1363.8(2) 
    unit cell:
      13.0822(19)   8.5124(4) 14.0451(18)       
      90.0        119.316(18) 90.0        
      V = 1363.8(3) 
*** End best per run unit cell (run 10) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    124.68 ph=   -150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=198, width=0.500
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=149, end=198,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_149.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_10_149.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_10_149.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 10: 23 0
Discarded reflections (end of 10, iprocessrunproffitmain):
 23 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 10 ***


*** 3D integration started - run 11 (iprocessrunproffitmain) ***

Discarded reflections (start of 11, iprocessrunproffitmain):
 23 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     76.68 ph=    -30.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
UB fit with 65 obs out of 65 (total:65,skipped:0) (100.00%)
   UB - matrix:
       0.058691    0.090201    0.108884   (  0.000025    0.000037    0.000021 )
      -0.051949   -0.117678    0.048023   (  0.000039    0.000057    0.000032 )
       0.110011   -0.103828    0.040194   (  0.000034    0.000050    0.000028 )
   M - matrix:
       0.018246   -0.000015    0.008317   (  0.000009    0.000009    0.000005 )
      -0.000015    0.032765   -0.000003   (  0.000009    0.000018    0.000007 )
       0.008317   -0.000003    0.015777   (  0.000005    0.000007    0.000006 )
    unit cell:
      13.085(4)   8.511(2) 14.072(4)       
      90.01(2)  119.36(3)  89.96(2)  
      V = 1365.9(6) 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
   No constraint
   UB - matrix:
       0.058332    0.090341    0.108936   (  0.000023    0.000034    0.000019 )
      -0.052287   -0.117909    0.047844   (  0.000025    0.000036    0.000020 )
       0.110432   -0.103742    0.040558   (  0.000023    0.000033    0.000019 )
   M - matrix:
       0.018332   -0.000021    0.008332   (  0.000006    0.000006    0.000004 )
      -0.000021    0.032827   -0.000007   (  0.000006    0.000013    0.000006 )
       0.008332   -0.000007    0.015801   (  0.000004    0.000006    0.000005 )
   Constraint
   UB - matrix:
       0.058332    0.090341    0.108936   (  0.000023    0.000034    0.000019 )
      -0.052287   -0.117909    0.047844   (  0.000025    0.000036    0.000020 )
       0.110432   -0.103742    0.040558   (  0.000023    0.000033    0.000019 )
   M - matrix:
       0.018305    0.000000    0.008304   (  0.000018    0.000000    0.000014 )
       0.000000    0.032854    0.000000   (  0.000000    0.000012    0.000000 )
       0.008304    0.000000    0.015778   (  0.000014    0.000000    0.000010 )
UB fit with 65 obs out of 65 (total:65,skipped:0) (100.00%)
    unit cell:
      13.049(3)    8.5029(17) 14.055(3)        
      90.007(16) 119.31(2)    89.953(16) 
      V = 1359.8(4) 
    unit cell:
      13.049(10)   8.4980(16) 14.055(8)       
      90.0       119.25(9)    90.0      
      V = 1360(1) 
Run 11 Omega scan: (156.500 - 178.000,43 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.668)
HKL list info: 532 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 11) *******
   No constraint
   UB - matrix:
       0.058332    0.090341    0.108936   (  0.000023    0.000034    0.000019 )
      -0.052287   -0.117909    0.047844   (  0.000025    0.000036    0.000020 )
       0.110432   -0.103742    0.040558   (  0.000023    0.000033    0.000019 )
   M - matrix:
       0.018332   -0.000021    0.008332   (  0.000006    0.000006    0.000004 )
      -0.000021    0.032827   -0.000007   (  0.000006    0.000013    0.000006 )
       0.008332   -0.000007    0.015801   (  0.000004    0.000006    0.000005 )
   Constraint
   UB - matrix:
       0.058332    0.090341    0.108936   (  0.000023    0.000034    0.000019 )
      -0.052287   -0.117909    0.047844   (  0.000025    0.000036    0.000020 )
       0.110432   -0.103742    0.040558   (  0.000023    0.000033    0.000019 )
   M - matrix:
       0.018305    0.000000    0.008304   (  0.000018    0.000000    0.000014 )
       0.000000    0.032854    0.000000   (  0.000000    0.000012    0.000000 )
       0.008304    0.000000    0.015778   (  0.000014    0.000000    0.000010 )
UB fit with 65 obs out of 65 (total:65,skipped:0) (100.00%)
    unit cell:
      13.049(3)    8.5029(17) 14.055(3)        
      90.007(16) 119.31(2)    89.953(16) 
      V = 1359.8(4) 
    unit cell:
      13.049(10)   8.4980(16) 14.055(8)       
      90.0       119.25(9)    90.0      
      V = 1360(1) 
*** End best per run unit cell (run 11) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     76.68 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=160, end=202, width=0.500
  - Required frames: #=50, start=160, end=209,
  - Adjusted required frames (range): #=43, start=160, end=202,
Data range for background initialization of run 11 more narrow than requested (is:43,should:50)
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_160.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_160.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_160.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 11: 5 0
Discarded reflections (end of 11, iprocessrunproffitmain):
 28 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 11 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058535    0.089997    0.108928   (  0.000010    0.000013    0.000009 )
      -0.051913   -0.117956    0.048035   (  0.000006    0.000008    0.000006 )
       0.109751   -0.103720    0.040046   (  0.000010    0.000012    0.000009 )
   M - matrix:
       0.018167    0.000008    0.008278   (  0.000003    0.000002    0.000002 )
       0.000008    0.032771   -0.000016   (  0.000002    0.000004    0.000002 )
       0.008278   -0.000016    0.015776   (  0.000002    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058535    0.089997    0.108928   (  0.000010    0.000013    0.000009 )
      -0.051913   -0.117956    0.048035   (  0.000006    0.000008    0.000006 )
       0.109751   -0.103720    0.040046   (  0.000010    0.000012    0.000009 )
   M - matrix:
       0.018142    0.000000    0.008250   (  0.000002    0.000000    0.000002 )
       0.000000    0.032810    0.000000   (  0.000000    0.000004    0.000000 )
       0.008250    0.000000    0.015751   (  0.000002    0.000000    0.000002 )
UB fit with 2279 obs out of 2279 (total:2279,skipped:0) (100.00%)
    unit cell:
      13.1029(9)   8.5101(6) 14.0606(10)       
      89.942(6)  119.271(7)  90.045(6)   
      V = 1367.67(16) 
    unit cell:
      13.1029(13)   8.5041(5) 14.0625(13)       
      90.0        119.213(12) 90.0        
      V = 1367.7(2) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 28 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 131 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.rrpprof
6723 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:43:00 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (156.500 - 178.000,43 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.668)
31 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=517.0000
PROFFIT INFO: num of signal pixels: min=83 max=633
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2036    3445    3651    3734    3819    4167    4776    5602    6408    6646    6692
Percent     30.4    51.5    54.6    55.8    57.1    62.3    71.4    83.7    95.8    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         6723    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         6723    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    107864           669        255372.13          71.59     100.00
    107837-     38974           669         68308.37          34.95     100.00
     38966-     12752           669         24084.43          20.41     100.00
     12746-      2823           669          6857.54          10.43     100.00
      2822-       143           669           885.08           2.85      42.00
       143-        66           669            87.09           0.53       0.15
        66-       -20           669            46.91           0.34       0.00
       -20-       -61           669           -47.88          -0.42       0.00
       -61-       -76           669           -68.58          -0.49       0.00
       -76-      -611           671          -127.68          -1.03       0.00
------------------------------------------------------------------------------------
   1920016-      -611          6692         35529.08          13.91      44.20
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.67           669         91665.80          34.16       44.99
      1.67-      1.43           669         47830.15          17.00       43.50
      1.43-      1.31           669         58499.88          16.22       41.70
      1.31-      1.21           669         35738.34          12.92       46.94
      1.21-      1.14           669         33460.96          11.77       46.34
      1.14-      1.06           669         20713.17           8.93       44.54
      1.06-      0.97           669         20452.44           8.58       39.31
      0.97-      0.91           669         21598.04          10.65       48.28
      0.91-      0.86           669         12726.43           8.31       41.11
      0.86-      0.79           671         12673.94          10.58       45.31
------------------------------------------------------------------------------------
     12.26-      0.79          6692         35529.08          13.91       44.20
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:43:00 2024
Sorting 6692 observations
783 unique observations with >     7.00 F2/sig(F2)
6692 observations in 11 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11     159     200    1412
Total number of frames 1412
Maximum number of 783 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
6692 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      47     592
   10       0      98     691
   11      79     100     713
Total number of frames 713
Frame #187 of 713 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
2618 observations >     7.00 F2/sig(F2)
2618 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11      79     100     711
Total number of frames 711
Frame #16 of 711 skipped from refinement
Frame #77 of 711 skipped from refinement
Frame #85 of 711 skipped from refinement
Frame #171 of 711 skipped from refinement
Frame #179 of 711 skipped from refinement
Frame #187 of 711 skipped from refinement
Frame #200 of 711 skipped from refinement
Frame #210 of 711 skipped from refinement
Frame #214 of 711 skipped from refinement
Frame #218 of 711 skipped from refinement
Frame #220 of 711 skipped from refinement
Frame #230 of 711 skipped from refinement
Frame #251 of 711 skipped from refinement
Frame #276 of 711 skipped from refinement
Frame #290 of 711 skipped from refinement
Frame #296 of 711 skipped from refinement
Frame #427 of 711 skipped from refinement
Frame #436 of 711 skipped from refinement
Frame #439 of 711 skipped from refinement
Frame #454 of 711 skipped from refinement
Frame #463 of 711 skipped from refinement
Frame #470 of 711 skipped from refinement
Frame #484 of 711 skipped from refinement
Frame #490 of 711 skipped from refinement
Frame #515 of 711 skipped from refinement
Frame #522 of 711 skipped from refinement
Frame #540 of 711 skipped from refinement
Frame #554 of 711 skipped from refinement
Frame #561 of 711 skipped from refinement
Frame #584 of 711 skipped from refinement
Frame #651 of 711 skipped from refinement
Frame #681 of 711 skipped from refinement
32 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.1 (Out of 2618 removed 223 = 2395, unique = 783)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
2395 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11      79     100     711
Total number of frames 711
Frame #16 of 711 skipped from refinement
Frame #33 of 711 skipped from refinement
Frame #46 of 711 skipped from refinement
Frame #77 of 711 skipped from refinement
Frame #85 of 711 skipped from refinement
Frame #171 of 711 skipped from refinement
Frame #179 of 711 skipped from refinement
Frame #187 of 711 skipped from refinement
Frame #200 of 711 skipped from refinement
Frame #210 of 711 skipped from refinement
Frame #214 of 711 skipped from refinement
Frame #218 of 711 skipped from refinement
Frame #220 of 711 skipped from refinement
Frame #230 of 711 skipped from refinement
Frame #251 of 711 skipped from refinement
Frame #276 of 711 skipped from refinement
Frame #290 of 711 skipped from refinement
Frame #296 of 711 skipped from refinement
Frame #427 of 711 skipped from refinement
Frame #436 of 711 skipped from refinement
Frame #439 of 711 skipped from refinement
Frame #454 of 711 skipped from refinement
Frame #463 of 711 skipped from refinement
Frame #470 of 711 skipped from refinement
Frame #484 of 711 skipped from refinement
Frame #490 of 711 skipped from refinement
Frame #515 of 711 skipped from refinement
Frame #522 of 711 skipped from refinement
Frame #540 of 711 skipped from refinement
Frame #554 of 711 skipped from refinement
Frame #561 of 711 skipped from refinement
Frame #584 of 711 skipped from refinement
Frame #651 of 711 skipped from refinement
Frame #681 of 711 skipped from refinement
Frame #682 of 711 skipped from refinement
Frame #695 of 711 skipped from refinement
36 frames need to be skipped from refinement, because of missing redundant and/or observable data
783 unique data precomputed (should be 783)
783 unique data with 2395 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.1 (Out of 2395 removed 0 = 2395, unique = 783)
783 unique data precomputed (should be 783)
783 unique data with 2395 observations
RMS deviation of equivalent data = 0.04229
Rint = 0.03555
1 observations identified as outliers and rejected
1939 observations used for refinement and 455 observations used for validation
 Test data:	Rint=   0.03515,  wR=   0.03959
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03377,  wR=   0.04145,  Acormin=0.971,  Acormax=1.024, Acor_av=1.002
 Test data:	Rint=   0.03287,  wR=   0.03837
 F test:    Probability=0.843, F=     1.124
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03330,  wR=   0.04102,  Acormin=0.967,  Acormax=1.030, Acor_av=1.000
 Test data:	Rint=   0.03244,  wR=   0.03811
 F test:    Probability=0.874, F=     1.143
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03150,  wR=   0.03896,  Acormin=0.958,  Acormax=1.056, Acor_av=1.000
 Test data:	Rint=   0.03078,  wR=   0.03630
 F test:    Probability=0.968, F=     1.243
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03107,  wR=   0.03846,  Acormin=0.959,  Acormax=1.062, Acor_av=1.001
 Test data:	Rint=   0.03020,  wR=   0.03572
 F test:    Probability=0.592, F=     1.028
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02938,  wR=   0.03628,  Acormin=0.936,  Acormax=1.055, Acor_av=0.993
 Test data:	Rint=   0.02850,  wR=   0.03387
 F test:    Probability=0.839, F=     1.126
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02927,  wR=   0.03608,  Acormin=0.944,  Acormax=1.076, Acor_av=1.001
 Test data:	Rint=   0.02830,  wR=   0.03433
 F test:    Probability=0.844, F=     1.129
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02913,  wR=   0.03583,  Acormin=0.941,  Acormax=1.078, Acor_av=0.998
 Test data:	Rint=   0.02824,  wR=   0.03393
 F test:    Probability=0.829, F=     1.121
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02801,  wR=   0.03437,  Acormin=0.928,  Acormax=1.073, Acor_av=0.995
 Test data:	Rint=   0.02764,  wR=   0.03338
 F test:    Probability=0.860, F=     1.140
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02752,  wR=   0.03388,  Acormin=0.924,  Acormax=1.076, Acor_av=0.995
 Test data:	Rint=   0.02730,  wR=   0.03323
 F test:    Probability=0.821, F=     1.120
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02752,  wR=   0.03404,  Acormin=0.928,  Acormax=1.094, Acor_av=0.996
 Test data:	Rint=   0.02819,  wR=   0.03318
 F test:    Probability=0.701, F=     1.067
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02732,  wR=   0.03385,  Acormin=0.932,  Acormax=1.093, Acor_av=0.995
 Test data:	Rint=   0.02793,  wR=   0.03278
 F test:    Probability=0.720, F=     1.074
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02666,  wR=   0.03301,  Acormin=0.928,  Acormax=1.104, Acor_av=0.996
 Test data:	Rint=   0.02764,  wR=   0.03239
 F test:    Probability=0.698, F=     1.067
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02625,  wR=   0.03262,  Acormin=0.921,  Acormax=1.087, Acor_av=0.996
 Test data:	Rint=   0.02751,  wR=   0.03328
 F test:    Probability=0.585, F=     1.028
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02531,  wR=   0.03178,  Acormin=0.922,  Acormax=1.094, Acor_av=0.996
 Test data:	Rint=   0.02647,  wR=   0.03156
 F test:    Probability=0.616, F=     1.039

Final absorption model (ne=4, no=0):
   Rint=   0.03078, Acormin=0.958, Acormax=1.056, Acor_av=1.000

Combined refinement in use
Rint:    0.03677
There are 675 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 688 pars with 237016 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04229
Using Levenberg-Marquardt:    0.00010
New wR=   0.02548
There are 37 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03555 with corrections    0.01989
Rint for all data:        0.03677 with corrections    0.02116
1 observations identified as outliers and rejected
Cycle 2
wR=   0.02480
Using Levenberg-Marquardt:    0.00001
New wR=   0.02457
There are 37 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03554 with corrections    0.01954
Rint for all data:        0.03677 with corrections    0.02083
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02457
Using Levenberg-Marquardt:    0.00000
New wR=   0.02447
There are 37 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03554 with corrections    0.01937
Rint for all data:        0.03677 with corrections    0.02066
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02447
Using Levenberg-Marquardt:    0.00000
New wR=   0.02441
There are 37 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03554 with corrections    0.01927
Rint for all data:        0.03677 with corrections    0.02056
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02441
Using Levenberg-Marquardt:    0.00000
New wR=   0.02437
There are 37 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03554 with corrections    0.01920
Rint for all data:        0.03677 with corrections    0.02049
0 observations identified as outliers and rejected
Final wR=   0.02437
Final frame scales: Min=  0.8721 Max=  1.0650
Final absorption correction factors: Amin=  0.9573 Amax=  1.0318
PROFFIT INFO: Inet (after scale3 abspack): min=-582.9702 max=1892069.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.7733 max=7514.9023

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/11 frame:1/202
6692 reflections read from tmp file
669 reflections are rejected (24 as outliers, 645 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0    848    536    364    136     50     37      3

Initial Chi^2=   0.31800
Cycle 1, Chi^2=   0.94853
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.04167*<F2>)^2
Cycle 2, Chi^2=   0.99745
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.03555*<F2>)^2
Cycle 3, Chi^2=   0.99961
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03325*<F2>)^2
Cycle 4, Chi^2=   1.00000
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03220*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03220*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1892069-    108740           669        253650.37          29.35     100.00
    108660-     38429           669         68263.36          26.36     100.00
     38408-     12790           669         24108.61          21.43     100.00
     12772-      2804           669          6871.49          13.73     100.00
      2781-       143           669           888.30           4.21      54.26
       143-        66           669            87.39           0.76       0.30
        66-       -20           669            46.76           0.48       0.00
       -20-       -61           669           -47.49          -0.50       0.00
       -61-       -76           669           -68.26          -0.56       0.00
       -76-      -583           671          -127.23          -0.97       0.00
------------------------------------------------------------------------------------
   1892069-      -583          6692         35356.72           9.43      45.44
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.67           669         90622.82          12.19       45.59
      1.67-      1.43           669         47451.35          10.50       43.95
      1.43-      1.31           669         58485.20           9.56       42.15
      1.31-      1.21           669         35555.94          10.11       48.28
      1.21-      1.14           669         33363.24           9.46       48.13
      1.14-      1.06           669         20689.63           8.38       47.09
      1.06-      0.97           669         20373.49           7.65       40.51
      0.97-      0.91           669         21641.02           9.39       49.78
      0.91-      0.86           669         12828.46           7.77       42.30
      0.86-      0.79           671         12624.03           9.25       46.65
------------------------------------------------------------------------------------
     12.26-      0.79          6692         35356.72           9.43       45.44
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.67           669         90622.82          12.19       45.59
     12.26-      1.43          1338         69037.09          11.35       44.77
     12.26-      1.31          2007         65519.79          10.75       43.90
     12.26-      1.21          2676         58028.83          10.59       44.99
     12.26-      1.14          3345         53095.71          10.36       45.62
     12.26-      1.06          4014         47694.70          10.03       45.86
     12.26-      0.97          4683         43791.67           9.69       45.10
     12.26-      0.91          5352         41022.84           9.66       45.68
     12.26-      0.86          6021         37890.13           9.45       45.31
     12.26-      0.79          6692         35356.72           9.43       45.44
------------------------------------------------------------------------------------
     12.26-      0.79          6692         35356.72           9.43       45.44
 
Scale applied to data: s=0.528521 (maximum obs:1892069.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.021; Rsigma      0.038:  data 6692  -> merged 2621
With outlier rejection (X-ray)...
Rint      0.020; Rsigma      0.038:  data 6631  -> merged 2621
Rejected total: 61, method kkm 61, method Blessing 0

Completeness
direct cell (a, b, c) = (13.103, 8.504, 14.063), (alpha, beta, gamma) = (90.000, 119.213, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791638, 12.273967


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      233      263     1.84    88.59      429
   1.86 -    1.45      251      263     3.20    95.44      803
   1.45 -    1.26      263      263     3.91   100.00     1028
   1.26 -    1.15      263      263     3.60   100.00      947
   1.15 -    1.06      250      263     3.01    95.06      753
   1.06 -    1.00      244      263     1.92    92.78      468
   1.00 -    0.95      243      263     2.00    92.40      485
   0.95 -    0.90      235      263     2.18    89.35      513
   0.90 -    0.87      223      263     2.21    84.79      493
   0.87 -    0.84      213      264     1.98    80.68      421
 ---------------------------------------------------------------
  14.05 -    0.84     2418     2631     2.62    91.90     6340
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:43:01 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.102944   8.510094  14.060636  89.9423 119.2714  90.0446 

    6631 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.39



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   3323   3317   3318   3308   4979   4416   4439   6631


N (int>3sigma) =      0   1456   1456      0   1412   1456   1974   2011   2989


Mean intensity =    0.0   19.6   19.7   -0.0   16.7   13.1   18.3   18.8   18.8


Mean int/sigma =    0.0    9.3    9.4   -0.1    8.8    6.2    9.3    9.5    9.4

Lattice type: C chosen          Volume:      1367.67

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.809    7.815   12.983   99.06  101.47  113.99 

Niggli form:     a.a =    60.984      b.b =    61.071      c.c =   168.570
                 b.c =   -15.970      a.c =   -20.164      a.b =   -24.816 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.098    MONOCLINIC C-lattice R(int) = 0.019 [  1998] Vol =   1367.7
Cell:   13.103   8.510  13.756   89.98  116.92   89.96    Volume:      1367.67
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [  1203] Vol =    683.8
Cell:    7.809   7.815  12.983   99.06  101.47  113.99    Volume:       683.83
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   3308   3290   3318   3323   4958   4416   4448   6631


N (int>3sigma) =      0   1412   1412      0   1456   1412   1974   2018   2989


Mean intensity =    0.0   16.7   16.8   -0.0   19.6   11.2   18.3   17.7   18.8


Mean int/sigma =    0.0    8.8    8.8   -0.1    9.3    5.8    9.3    9.4    9.4


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.999 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        80   114
 N I>3s   70     3
 <I>    34.8   0.0
 <I/s>  18.3   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     1549        13.103 8.510 13.756  89.98 116.92 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1549        22.894 8.510 13.103  89.96 147.61 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     1577        13.756 8.510 22.894  90.02 149.32 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.019     1965        13.103 8.510 13.756  89.98 116.92 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.019     1965        22.894 8.510 13.103  89.96 147.61 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.019     1998        13.756 8.510 22.894  90.02 149.32 90.02

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.102944   8.510094  13.755929  89.9835 116.9204  89.9554
ZERR    4.00   0.000905   0.000593   0.000509   0.0112   0.0041   0.0056
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1876956-    95083      748      746      262    2.8    237920.07    29.18    0.015    0.016
     94669-    33446      691      686      262    2.6     59721.60    25.78    0.024    0.026
     33028-    11350      652      638      262    2.4     20748.12    20.55    0.038    0.039
     11320-     1920      682      659      262    2.5      5592.20    12.55    0.062    0.064
      1904-       86      628      618      262    2.4       567.11     3.06    0.212    0.238
        86-       36      586      583      262    2.2        57.47     0.51    0.710    1.181
        36-       -1      742      740      262    2.8        14.76     0.13    0.957    4.762
        -1-      -35      784      784      262    3.0       -18.41    -0.17    0.912    3.643
       -35-      -72      633      632      262    2.4       -53.24    -0.47    0.522    0.719
       -72-     -583      546      545      263    2.1      -109.29    -0.80    0.401    0.434
-------------------------------------------------------------------------------------------
   1876956-     -583     6692     6631     2621    2.5     35540.22     9.39    0.020    0.021
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.77      504      500      262             1.9     96082.60    12.62    0.013    0.013     0.033
1.77-1.42      890      886      262             3.4     55039.87    10.90    0.019    0.020     0.036
1.42-1.24     1028     1016      262             3.9     52050.01     9.74    0.017    0.019     0.037
1.24-1.13      940      931      262             3.6     29777.35     9.19    0.025    0.027     0.041
1.13-1.05      767      755      262             2.9     21255.59     8.35    0.025    0.025     0.044
1.05-0.98      492      489      262             1.9     20200.50     7.48    0.030    0.031     0.043
0.98-0.93      522      520      262             2.0     20415.73     8.95    0.025    0.026     0.043
0.93-0.89      589      584      262             2.2     16208.38     8.18    0.024    0.026     0.044
0.89-0.84      542      535      262             2.0     13354.82     8.37    0.027    0.027     0.044
0.84-0.79      418      415      263             1.6     12294.82     9.53    0.031    0.033     0.044
------------------------------------------------------------------------------------------------------
 inf-0.79     6692     6631     2621             2.5     35540.22     9.39    0.020    0.021     0.038
 inf-0.84     6399     6340     2418             2.6     36643.74     9.42    0.020    0.021     0.038
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.77      500      297      262   88.2      1.9     96082.60    19.46    0.013    0.022
1.77-1.42      886      269      262   97.4      3.4     55039.87    22.08    0.019    0.020
1.42-1.24     1016      262      262  100.0      3.9     52050.01    20.27    0.017    0.019
1.24-1.13      931      262      262  100.0      3.6     29777.35    18.50    0.025    0.022
1.13-1.05      755      275      262   95.3      2.9     21255.59    14.80    0.025    0.026
1.05-0.98      489      282      262   92.9      1.9     20200.50    11.18    0.030    0.028
0.98-0.93      520      297      262   88.2      2.0     20415.73    13.58    0.025    0.028
0.93-0.89      584      294      262   89.1      2.2     16208.38    13.01    0.024    0.028
0.89-0.84      535      315      262   83.2      2.0     13354.82    12.73    0.027    0.029
0.84-0.79      415      542      263   48.5      1.6     12294.82    13.21    0.031    0.029
--------------------------------------------------------------------------------------------
 inf-0.79     6631     3096     2621   84.7      2.5     35540.22    16.69    0.020    0.023
 inf-0.84     6340     2630     2418   91.9      2.6     36643.74    16.94    0.020    0.023
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050393   -0.089997   -0.108928   (  0.000010    0.000013    0.000009 )
      -0.099948    0.117956   -0.048035   (  0.000006    0.000008    0.000006 )
       0.069706    0.103720   -0.040046   (  0.000009    0.000012    0.000009 )
   M - matrix:
       0.017388   -0.000024    0.007499   (  0.000002    0.000002    0.000002 )
      -0.000024    0.032771   -0.000016   (  0.000002    0.000004    0.000002 )
       0.007499   -0.000016    0.015776   (  0.000002    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050393   -0.089997   -0.108928   (  0.000010    0.000013    0.000009 )
      -0.099948    0.117956   -0.048035   (  0.000006    0.000008    0.000006 )
       0.069706    0.103720   -0.040046   (  0.000009    0.000012    0.000009 )
   M - matrix:
       0.017392    0.000000    0.007500   (  0.000002    0.000000    0.000002 )
       0.000000    0.032810    0.000000   (  0.000000    0.000004    0.000000 )
       0.007500    0.000000    0.015751   (  0.000002    0.000000    0.000002 )
    unit cell:
      13.1029(9)   8.5101(6) 13.7559(11)       
      89.983(6)  116.920(7)  89.955(5)   
      V = 1367.67(17) 
    unit cell:
      13.1029(11)   8.5041(5) 13.7689(11)       
      90.0        116.947(11) 90.0        
      V = 1367.67(18) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (156.500 - 178.000,43 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.668)
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=517.0000
PROFFIT INFO: num of signal pixels: min=83 max=633
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2118    3651    3976    4142    4312    5008    6226    7878    9490    9966   10058
Percent     21.1    36.3    39.5    41.2    42.9    49.8    61.9    78.3    94.4    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         6723    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         6723    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    200529           336        362202.19          91.69     100.00
    199456-    107432           336        147223.49          51.26     100.00
    107408-     66301           336         85137.95          38.91     100.00
     66266-     38767           336         50601.96          30.70     100.00
     38694-     23501           336         30030.81          22.95     100.00
     23489-     12542           336         17567.12          17.68     100.00
     12539-      6293           336          9107.80          12.32     100.00
      6286-      2664           336          4305.66           8.26     100.00
      2625-       523           336          1426.93           4.26      79.46
       516-      -338           342           138.88           0.69       0.88
------------------------------------------------------------------------------------
   1920016-      -338          3366         70648.37          27.82      87.88
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.68           336        182196.56          67.86       87.80
      1.68-      1.43           336         92599.85          33.22       86.01
      1.43-      1.30           336        126664.65          35.85       93.45
      1.30-      1.21           336         64383.84          23.74       86.31
      1.21-      1.14           336         63694.14          22.62       88.10
      1.14-      1.06           336         43226.31          18.30       88.69
      1.06-      0.97           336         43635.01          18.76       85.42
      0.97-      0.91           336         38686.90          19.43       89.29
      0.91-      0.86           336         28427.44          18.33       87.80
      0.86-      0.79           342         23805.46          20.27       85.96
------------------------------------------------------------------------------------
     12.26-      0.79          3366         70648.37          27.82       87.88
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:43:01 2024
Sorting 3366 observations
785 unique observations with >     7.00 F2/sig(F2)
3366 observations in 11 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11     159     200    1407
Total number of frames 1407
Maximum number of 785 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
3366 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11      79     100     711
Total number of frames 711
Frame #77 of 711 skipped from refinement
Frame #187 of 711 skipped from refinement
Frame #210 of 711 skipped from refinement
Frame #220 of 711 skipped from refinement
Frame #230 of 711 skipped from refinement
Frame #276 of 711 skipped from refinement
Frame #439 of 711 skipped from refinement
Frame #454 of 711 skipped from refinement
Frame #484 of 711 skipped from refinement
Frame #554 of 711 skipped from refinement
Frame #561 of 711 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
2618 observations >     7.00 F2/sig(F2)
2618 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11      79     100     711
Total number of frames 711
Frame #16 of 711 skipped from refinement
Frame #77 of 711 skipped from refinement
Frame #85 of 711 skipped from refinement
Frame #171 of 711 skipped from refinement
Frame #179 of 711 skipped from refinement
Frame #187 of 711 skipped from refinement
Frame #200 of 711 skipped from refinement
Frame #210 of 711 skipped from refinement
Frame #214 of 711 skipped from refinement
Frame #218 of 711 skipped from refinement
Frame #220 of 711 skipped from refinement
Frame #230 of 711 skipped from refinement
Frame #251 of 711 skipped from refinement
Frame #276 of 711 skipped from refinement
Frame #290 of 711 skipped from refinement
Frame #296 of 711 skipped from refinement
Frame #427 of 711 skipped from refinement
Frame #436 of 711 skipped from refinement
Frame #439 of 711 skipped from refinement
Frame #454 of 711 skipped from refinement
Frame #463 of 711 skipped from refinement
Frame #470 of 711 skipped from refinement
Frame #484 of 711 skipped from refinement
Frame #490 of 711 skipped from refinement
Frame #515 of 711 skipped from refinement
Frame #522 of 711 skipped from refinement
Frame #540 of 711 skipped from refinement
Frame #554 of 711 skipped from refinement
Frame #561 of 711 skipped from refinement
Frame #584 of 711 skipped from refinement
Frame #651 of 711 skipped from refinement
Frame #681 of 711 skipped from refinement
32 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.1 (Out of 2618 removed 223 = 2395, unique = 783)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
2395 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11      79     100     711
Total number of frames 711
Frame #16 of 711 skipped from refinement
Frame #33 of 711 skipped from refinement
Frame #46 of 711 skipped from refinement
Frame #77 of 711 skipped from refinement
Frame #85 of 711 skipped from refinement
Frame #171 of 711 skipped from refinement
Frame #179 of 711 skipped from refinement
Frame #187 of 711 skipped from refinement
Frame #200 of 711 skipped from refinement
Frame #210 of 711 skipped from refinement
Frame #214 of 711 skipped from refinement
Frame #218 of 711 skipped from refinement
Frame #220 of 711 skipped from refinement
Frame #230 of 711 skipped from refinement
Frame #251 of 711 skipped from refinement
Frame #276 of 711 skipped from refinement
Frame #290 of 711 skipped from refinement
Frame #296 of 711 skipped from refinement
Frame #427 of 711 skipped from refinement
Frame #436 of 711 skipped from refinement
Frame #439 of 711 skipped from refinement
Frame #454 of 711 skipped from refinement
Frame #463 of 711 skipped from refinement
Frame #470 of 711 skipped from refinement
Frame #484 of 711 skipped from refinement
Frame #490 of 711 skipped from refinement
Frame #515 of 711 skipped from refinement
Frame #522 of 711 skipped from refinement
Frame #540 of 711 skipped from refinement
Frame #554 of 711 skipped from refinement
Frame #561 of 711 skipped from refinement
Frame #584 of 711 skipped from refinement
Frame #651 of 711 skipped from refinement
Frame #681 of 711 skipped from refinement
Frame #682 of 711 skipped from refinement
Frame #695 of 711 skipped from refinement
36 frames need to be skipped from refinement, because of missing redundant and/or observable data
783 unique data precomputed (should be 783)
783 unique data with 2395 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.1 (Out of 2395 removed 0 = 2395, unique = 783)
783 unique data precomputed (should be 783)
783 unique data with 2395 observations
RMS deviation of equivalent data = 0.04229
Rint = 0.03555
1 observations identified as outliers and rejected
1942 observations used for refinement and 452 observations used for validation
 Test data:	Rint=   0.03464,  wR=   0.04486
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03347,  wR=   0.04016,  Acormin=0.970,  Acormax=1.022, Acor_av=1.003
 Test data:	Rint=   0.03346,  wR=   0.04298
 F test:    Probability=0.673, F=     1.054
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03304,  wR=   0.03983,  Acormin=0.961,  Acormax=1.034, Acor_av=1.001
 Test data:	Rint=   0.03320,  wR=   0.04251
 F test:    Probability=0.689, F=     1.060
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03143,  wR=   0.03795,  Acormin=0.949,  Acormax=1.051, Acor_av=0.999
 Test data:	Rint=   0.03136,  wR=   0.04015
 F test:    Probability=0.899, F=     1.162
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03095,  wR=   0.03747,  Acormin=0.958,  Acormax=1.059, Acor_av=1.001
 Test data:	Rint=   0.03105,  wR=   0.03952
 F test:    Probability=0.911, F=     1.173
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.02897,  wR=   0.03521,  Acormin=0.941,  Acormax=1.056, Acor_av=0.993
 Test data:	Rint=   0.03063,  wR=   0.03880
 F test:    Probability=0.912, F=     1.175
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.02889,  wR=   0.03515,  Acormin=0.936,  Acormax=1.065, Acor_av=1.001
 Test data:	Rint=   0.03081,  wR=   0.03911
 F test:    Probability=0.877, F=     1.149
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02874,  wR=   0.03486,  Acormin=0.940,  Acormax=1.068, Acor_av=0.998
 Test data:	Rint=   0.03062,  wR=   0.03881
 F test:    Probability=0.878, F=     1.150
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02761,  wR=   0.03339,  Acormin=0.922,  Acormax=1.065, Acor_av=0.995
 Test data:	Rint=   0.02984,  wR=   0.03827
 F test:    Probability=0.914, F=     1.180
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02694,  wR=   0.03294,  Acormin=0.932,  Acormax=1.070, Acor_av=0.996
 Test data:	Rint=   0.02971,  wR=   0.03810
 F test:    Probability=0.856, F=     1.139
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02696,  wR=   0.03265,  Acormin=0.925,  Acormax=1.085, Acor_av=0.996
 Test data:	Rint=   0.02949,  wR=   0.03728
 F test:    Probability=0.907, F=     1.175
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02690,  wR=   0.03260,  Acormin=0.927,  Acormax=1.084, Acor_av=0.996
 Test data:	Rint=   0.02933,  wR=   0.03709
 F test:    Probability=0.904, F=     1.173
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02631,  wR=   0.03185,  Acormin=0.930,  Acormax=1.080, Acor_av=0.996
 Test data:	Rint=   0.02847,  wR=   0.03633
 F test:    Probability=0.939, F=     1.211
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02575,  wR=   0.03144,  Acormin=0.931,  Acormax=1.087, Acor_av=0.996
 Test data:	Rint=   0.02900,  wR=   0.03706
 F test:    Probability=0.805, F=     1.114
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02498,  wR=   0.03079,  Acormin=0.931,  Acormax=1.094, Acor_av=0.996
 Test data:	Rint=   0.02914,  wR=   0.03684
 F test:    Probability=0.594, F=     1.032

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.03602
There are 675 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 679 pars with 230860 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04229
Using Levenberg-Marquardt:    0.00010
New wR=   0.02599
There are 35 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03555 with corrections    0.02030
Rint for all data:        0.03602 with corrections    0.02079
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02599
Using Levenberg-Marquardt:    0.00001
New wR=   0.02579
There are 35 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03555 with corrections    0.01996
Rint for all data:        0.03602 with corrections    0.02046
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02579
Using Levenberg-Marquardt:    0.00000
New wR=   0.02571
There are 35 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03555 with corrections    0.01983
Rint for all data:        0.03602 with corrections    0.02033
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02571
Using Levenberg-Marquardt:    0.00000
New wR=   0.02568
There are 35 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03555 with corrections    0.01976
Rint for all data:        0.03602 with corrections    0.02026
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02568
Using Levenberg-Marquardt:    0.00000
New wR=   0.02566
There are 35 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.03555 with corrections    0.01971
Rint for all data:        0.03602 with corrections    0.02021
Final wR=   0.02566
Final frame scales: Min=  0.8739 Max=  1.0742
Final absorption correction factors: Amin=  0.9640 Amax=  1.0340
PROFFIT INFO: Inet (after scale3 abspack): min=-338.3289 max=1904384.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.5727 max=7490.8535

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/11 frame:1/201
3366 reflections read from tmp file
338 reflections are rejected (26 as outliers, 312 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7+
Number of groups:       0    442    261    184     70     26     17

Initial Chi^2=   0.36158
Cycle 1, Chi^2=   0.94408
Current error model SIG(F2)^2 =   0.90*(I_RAW + I_BACK)+(0.02517*<F2>)^2
Cycle 2, Chi^2=   0.99995
Current error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.01976*<F2>)^2
Cycle 3, Chi^2=   1.00017
Current error model SIG(F2)^2 =   0.98*(I_RAW + I_BACK)+(0.01913*<F2>)^2
Cycle 4, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.98*(I_RAW + I_BACK)+(0.01906*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.98*(I_RAW + I_BACK)+(0.01906*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1904385-    200560           336        359037.87          43.35     100.00
    199763-    108208           336        146854.30          36.09     100.00
    108126-     66901           336         84979.88          30.65     100.00
     66896-     38159           336         50706.79          25.89     100.00
     38124-     23663           336         30084.14          20.70     100.00
     23649-     12553           336         17561.57          16.48     100.00
     12535-      6281           336          9129.31          11.87     100.00
      6269-      2695           336          4308.78           8.05     100.00
      2685-       528           336          1432.75           4.21      78.87
       520-      -338           342           138.64           0.72       0.58
------------------------------------------------------------------------------------
   1904385-      -338          3366         70298.12          19.77      87.79
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.68           336        180033.85          31.95       87.50
      1.68-      1.43           336         91779.10          23.54       85.71
      1.43-      1.30           336        126540.43          24.48       93.45
      1.30-      1.21           336         64055.23          18.90       86.31
      1.21-      1.14           336         63383.16          18.15       88.10
      1.14-      1.06           336         43245.35          15.59       88.69
      1.06-      0.97           336         43563.06          15.89       85.42
      0.97-      0.91           336         38828.55          16.42       89.29
      0.91-      0.86           336         28650.03          15.75       87.80
      0.86-      0.79           342         23733.92          17.06       85.67
------------------------------------------------------------------------------------
     12.26-      0.79          3366         70298.12          19.77       87.79
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.68           336        180033.85          31.95       87.50
     12.26-      1.43           672        135906.48          27.75       86.61
     12.26-      1.30          1008        132784.46          26.66       88.89
     12.26-      1.21          1344        115602.15          24.72       88.24
     12.26-      1.14          1680        105158.35          23.40       88.21
     12.26-      1.06          2016         94839.52          22.10       88.29
     12.26-      0.97          2352         87514.31          21.21       87.88
     12.26-      0.91          2688         81428.59          20.61       88.06
     12.26-      0.86          3024         75564.31          20.07       88.03
     12.26-      0.79          3366         70298.12          19.77       87.79
------------------------------------------------------------------------------------
     12.26-      0.79          3366         70298.12          19.77       87.79
 
Scale applied to data: s=0.525103 (maximum obs:1904384.750,used system gain:1.0)!

Without outlier rejection...
Rint      0.020; Rsigma      0.030:  data 3366  -> merged 1315
With outlier rejection (X-ray)...
Rint      0.019; Rsigma      0.030:  data 3340  -> merged 1315
Rejected total: 26, method kkm 26, method Blessing 0

Completeness
direct cell (a, b, c) = (13.103, 8.504, 13.769), (alpha, beta, gamma) = (90.000, 116.947, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791757, 12.273967


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      120      132     1.88    90.91      226
   1.84 -    1.45      125      132     3.14    94.70      393
   1.44 -    1.26      132      132     3.88   100.00      512
   1.26 -    1.14      132      132     3.72   100.00      491
   1.14 -    1.06      125      132     3.06    94.70      383
   1.06 -    0.99      122      132     1.93    92.42      235
   0.99 -    0.94      122      132     2.00    92.42      244
   0.94 -    0.90      116      132     2.20    87.88      255
   0.90 -    0.86      112      132     2.19    84.85      245
   0.86 -    0.84      109      132     1.97    82.58      215
 ---------------------------------------------------------------
  14.05 -    0.84     1215     1320     2.63    92.05     3199
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:43:01 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.102944   8.510094  14.060636  89.9423 119.2714  90.0446 

    6631 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.39



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   3323   3317   3318   3308   4979   4416   4439   6631


N (int>3sigma) =      0   1456   1456      0   1412   1456   1974   2011   2989


Mean intensity =    0.0   19.6   19.7   -0.0   16.7   13.1   18.3   18.8   18.8


Mean int/sigma =    0.0    9.3    9.4   -0.1    8.8    6.2    9.3    9.5    9.4

Lattice type: C chosen          Volume:      1367.67

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.809    7.815   12.983   99.06  101.47  113.99 

Niggli form:     a.a =    60.984      b.b =    61.071      c.c =   168.570
                 b.c =   -15.970      a.c =   -20.164      a.b =   -24.816 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.098    MONOCLINIC C-lattice R(int) = 0.019 [  1998] Vol =   1367.7
Cell:   13.103   8.510  13.756   89.98  116.92   89.96    Volume:      1367.67
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [  1203] Vol =    683.8
Cell:    7.809   7.815  12.983   99.06  101.47  113.99    Volume:       683.83
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   3308   3290   3318   3323   4958   4416   4448   6631


N (int>3sigma) =      0   1412   1412      0   1456   1412   1974   2018   2989


Mean intensity =    0.0   16.7   16.8   -0.0   19.6   11.2   18.3   17.7   18.8


Mean int/sigma =    0.0    8.8    8.8   -0.1    9.3    5.8    9.3    9.4    9.4


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.999 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        80   114
 N I>3s   70     3
 <I>    34.8   0.0
 <I/s>  18.3   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     1549        13.103 8.510 13.756  89.98 116.92 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1549        22.894 8.510 13.103  89.96 147.61 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     1577        13.756 8.510 22.894  90.02 149.32 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.019     1965        13.103 8.510 13.756  89.98 116.92 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.019     1965        22.894 8.510 13.103  89.96 147.61 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.019     1998        13.756 8.510 22.894  90.02 149.32 90.02

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.102944   8.510094  13.755929  89.9835 116.9204  89.9554
ZERR    4.00   0.000905   0.000593   0.000509   0.0112   0.0041   0.0056
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1884931-   175992      401      398      131    3.0    331523.37    42.63    0.015    0.015
    175729-    95401      347      342      131    2.6    129883.92    34.79    0.017    0.018
     94280-    56830      351      350      131    2.7     75400.71    29.67    0.021    0.023
     56549-    33488      340      337      131    2.6     43382.60    24.06    0.030    0.031
     33103-    20599      332      329      131    2.5     26261.90    19.79    0.036    0.039
     20567-    11360      320      319      131    2.4     14991.75    15.08    0.047    0.048
     11314-     5351      325      321      131    2.5      7815.37    10.95    0.059    0.061
      5327-     1931      357      354      131    2.7      3583.84     7.32    0.083    0.088
      1922-      223      355      353      131    2.7       912.19     3.08    0.185    0.205
       223-     -338      238      237      136    1.7        60.29     0.37    0.598    0.781
-------------------------------------------------------------------------------------------
   1884931-     -338     3366     3340     1315    2.5     70333.24    19.75    0.019    0.021
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.79      255      252      131             1.9    186980.51    32.60    0.014    0.015     0.022
1.78-1.42      436      435      131             3.3    105757.30    25.11    0.018    0.019     0.027
1.42-1.25      505      503      131             3.8    108661.12    22.62    0.017    0.019     0.028
1.25-1.14      491      487      131             3.7     59039.85    17.84    0.023    0.026     0.035
1.14-1.05      385      382      131             2.9     39886.77    15.13    0.025    0.026     0.041
1.05-0.98      244      242      131             1.8     44627.78    15.76    0.023    0.024     0.038
0.98-0.93      267      267      131             2.0     40016.16    16.89    0.025    0.025     0.040
0.93-0.88      294      290      131             2.2     34629.88    16.66    0.023    0.024     0.039
0.88-0.84      271      267      131             2.0     24553.30    15.18    0.026    0.026     0.040
0.84-0.79      218      215      136             1.6     23540.36    17.50    0.029    0.031     0.038
------------------------------------------------------------------------------------------------------
 inf-0.79     3366     3340     1315             2.5     70333.24    19.75    0.019    0.021     0.030
 inf-0.84     3221     3197     1214             2.6     72429.34    19.84    0.019    0.021     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.79      252      145      131   90.3      1.9    186980.51    49.46    0.014    0.014
1.78-1.42      435      135      131   97.0      3.3    105757.30    50.73    0.018    0.015
1.42-1.25      503      131      131  100.0      3.8    108661.12    47.48    0.017    0.015
1.25-1.14      487      131      131  100.0      3.7     59039.85    36.19    0.023    0.019
1.14-1.05      382      138      131   94.9      2.9     39886.77    27.03    0.025    0.025
1.05-0.98      242      141      131   92.9      1.8     44627.78    23.38    0.023    0.025
0.98-0.93      267      152      131   86.2      2.0     40016.16    25.70    0.025    0.026
0.93-0.88      290      147      131   89.1      2.2     34629.88    26.50    0.023    0.025
0.88-0.84      267      157      131   83.4      2.0     24553.30    22.86    0.026    0.027
0.84-0.79      215      270      136   50.4      1.6     23540.36    24.18    0.029    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     3340     1548     1315   84.9      2.5     70333.24    35.29    0.019    0.018
 inf-0.84     3197     1317     1214   92.2      2.6     72429.34    35.84    0.019    0.018
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.04879 8.50289 14.05496 90.00692 119.31076 89.95292
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:43:21 2024)
ID: 15908; threads 114; handles 6811; mem 847080.00 (6947244.00)kB; time: 12w 4d 20h 46m 29s

MEMORY INFO: Memory PF:20538.0, Ph:12194.0, V:6784.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:827.2,peak PF: 1472.8, WS: 621.8, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20541.0, Ph:12199.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:829.0,peak PF: 1472.8, WS: 623.6, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:43:21 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000010    0.000013    0.000009 )
      -0.051560   -0.116815    0.048314   (  0.000006    0.000008    0.000006 )
       0.110636   -0.104034    0.040459   (  0.000010    0.000012    0.000009 )
     13.06178 (    0.00090 )     8.54340 (    0.00060 )    14.10224 (    0.00099 )
     89.93928 (    0.00568 )   119.45447 (    0.00724 )    89.58629 (    0.00563 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:43:21 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000010    0.000013    0.000009 )
      -0.051560   -0.116815    0.048314   (  0.000006    0.000008    0.000006 )
       0.110636   -0.104034    0.040459   (  0.000010    0.000012    0.000009 )
   M - matrix:
       0.018167    0.000008    0.008278   (  0.000003    0.000002    0.000002 )
       0.000008    0.032771   -0.000016   (  0.000002    0.000004    0.000002 )
       0.008278   -0.000016    0.015776   (  0.000002    0.000002    0.000002 )
    unit cell:
      13.0618(9)   8.5434(6) 14.1022(10)       
      89.939(6)  119.454(7)  89.586(6)   
      V = 1370.24(16) 
    unit cell:
      13.1029(13)   8.5041(5) 14.0625(13)       
      90.0        119.213(12) 90.0        
      V = 1367.7(2) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        34    |    1.154 ( 0.154)   |    0.801 ( 0.209)   |    0.546 ( 0.290)   |
  1.52- 1.38  |        34    |    1.118 ( 0.162)   |    0.756 ( 0.186)   |    0.559 ( 0.199)   |
  1.38- 1.27  |        34    |    1.084 ( 0.225)   |    0.750 ( 0.172)   |    0.622 ( 0.193)   |
  1.26- 1.19  |        34    |    1.095 ( 0.144)   |    0.768 ( 0.105)   |    0.583 ( 0.156)   |
  1.18- 1.10  |        34    |    1.166 ( 0.169)   |    0.869 ( 0.130)   |    0.547 ( 0.162)   |
  1.10- 1.05  |        34    |    1.162 ( 0.210)   |    0.908 ( 0.132)   |    0.620 ( 0.161)   |
  1.05- 0.96  |        34    |    1.133 ( 0.169)   |    1.066 ( 0.135)   |    0.628 ( 0.248)   |
  0.95- 0.91  |        34    |    1.099 ( 0.239)   |    1.143 ( 0.171)   |    0.744 ( 0.234)   |
  0.91- 0.85  |        34    |    1.145 ( 0.160)   |    1.156 ( 0.169)   |    0.881 ( 0.187)   |
  0.85- 0.81  |        29    |    1.209 ( 0.154)   |    1.076 ( 0.141)   |    0.984 ( 0.245)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       335    |    1.135 ( 0.185)   |    0.927 ( 0.223)   |    0.667 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 11 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_101.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_101.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_151.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_151.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_153.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_153.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_153.rpb
PROFFITPEAK info: 374 peaks in the peak location table
UB fit with 197 obs out of 198 (total:198,skipped:0) (99.49%)
   UB - matrix:
       0.058735    0.089800    0.108742   (  0.000043    0.000102    0.000050 )
      -0.051555   -0.118043    0.047912   (  0.000042    0.000099    0.000049 )
       0.109381   -0.103086    0.038989   (  0.000045    0.000106    0.000052 )
   M - matrix:
       0.018072    0.000084    0.008181   (  0.000012    0.000016    0.000009 )
       0.000084    0.032625    0.000090   (  0.000016    0.000037    0.000016 )
       0.008181    0.000090    0.015640   (  0.000009    0.000016    0.000013 )
    unit cell:
      13.118(6)   8.529(4) 14.101(7)       
      90.15(4)  119.12(5)  90.10(4)  
      V = 1378(1) 
UB fit with 197 obs out of 198 (total:198,skipped:0) (99.49%)
   UB - matrix:
       0.058735    0.089800    0.108742   (  0.000043    0.000102    0.000050 )
      -0.051555   -0.118043    0.047912   (  0.000042    0.000099    0.000049 )
       0.109381   -0.103086    0.038989   (  0.000045    0.000106    0.000052 )
   M - matrix:
       0.018072    0.000084    0.008181   (  0.000012    0.000016    0.000009 )
       0.000084    0.032625    0.000090   (  0.000016    0.000037    0.000016 )
       0.008181    0.000090    0.015640   (  0.000009    0.000016    0.000013 )
    unit cell:
      13.118(6)   8.529(4) 14.101(7)       
      90.15(4)  119.12(5)  90.10(4)  
      V = 1378(1) 
OTKP changes: 119 1 1 1 
   No constraint
   UB - matrix:
       0.058509    0.090465    0.108615   (  0.000030    0.000072    0.000035 )
      -0.051645   -0.117898    0.048229   (  0.000030    0.000072    0.000035 )
       0.109860   -0.103716    0.039984   (  0.000036    0.000085    0.000042 )
   M - matrix:
       0.018160   -0.000012    0.008257   (  0.000009    0.000012    0.000007 )
      -0.000012    0.032841   -0.000007   (  0.000012    0.000028    0.000011 )
       0.008257   -0.000007    0.015722   (  0.000007    0.000011    0.000009 )
   Constraint
   UB - matrix:
       0.058509    0.090465    0.108615   (  0.000030    0.000072    0.000035 )
      -0.051645   -0.117898    0.048229   (  0.000030    0.000072    0.000035 )
       0.109860   -0.103716    0.039984   (  0.000036    0.000085    0.000042 )
   M - matrix:
       0.018152    0.000000    0.008250   (  0.000009    0.000000    0.000005 )
       0.000000    0.032829    0.000000   (  0.000000    0.000022    0.000000 )
       0.008250    0.000000    0.015716   (  0.000005    0.000000    0.000005 )
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
    unit cell:
      13.103(5)   8.501(3) 14.082(5)       
      90.00(3)  119.25(4)  89.98(3)  
      V = 1368.6(8) 
    unit cell:
      13.102(4)   8.501(3) 14.081(4)       
      90.0      119.24(4)  90.0      
      V = 1368.6(7) 
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
   UB - matrix:
       0.058509    0.090465    0.108615   (  0.000030    0.000072    0.000035 )
      -0.051645   -0.117898    0.048229   (  0.000030    0.000072    0.000035 )
       0.109860   -0.103716    0.039984   (  0.000036    0.000085    0.000042 )
   M - matrix:
       0.018160   -0.000012    0.008257   (  0.000009    0.000012    0.000007 )
      -0.000012    0.032841   -0.000007   (  0.000012    0.000028    0.000011 )
       0.008257   -0.000007    0.015722   (  0.000007    0.000011    0.000009 )
    unit cell:
      13.103(5)   8.501(3) 14.082(5)       
      90.00(3)  119.25(4)  89.98(3)  
      V = 1368.6(8) 
OTKP changes: 119 1 1 1 
   No constraint
   UB - matrix:
       0.058509    0.090467    0.108614   (  0.000030    0.000072    0.000035 )
      -0.051645   -0.117898    0.048230   (  0.000030    0.000072    0.000035 )
       0.109860   -0.103717    0.039985   (  0.000036    0.000085    0.000042 )
   M - matrix:
       0.018160   -0.000012    0.008257   (  0.000009    0.000012    0.000007 )
      -0.000012    0.032841   -0.000007   (  0.000012    0.000028    0.000011 )
       0.008257   -0.000007    0.015722   (  0.000007    0.000011    0.000009 )
   Constraint
   UB - matrix:
       0.058509    0.090467    0.108614   (  0.000030    0.000072    0.000035 )
      -0.051645   -0.117898    0.048230   (  0.000030    0.000072    0.000035 )
       0.109860   -0.103717    0.039985   (  0.000036    0.000085    0.000042 )
   M - matrix:
       0.018152    0.000000    0.008250   (  0.000009    0.000000    0.000005 )
       0.000000    0.032829    0.000000   (  0.000000    0.000022    0.000000 )
       0.008250    0.000000    0.015716   (  0.000005    0.000000    0.000005 )
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
    unit cell:
      13.103(5)   8.501(3) 14.082(5)       
      90.00(3)  119.25(4)  89.98(3)  
      V = 1368.6(8) 
    unit cell:
      13.102(4)   8.501(3) 14.081(4)       
      90.0      119.24(4)  90.0      
      V = 1368.6(7) 
198 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.690)
HKL list info: 1388 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058509    0.090467    0.108614   (  0.000030    0.000072    0.000035 )
      -0.051645   -0.117898    0.048230   (  0.000030    0.000072    0.000035 )
       0.109860   -0.103717    0.039985   (  0.000036    0.000085    0.000042 )
   M - matrix:
       0.018160   -0.000012    0.008257   (  0.000009    0.000012    0.000007 )
      -0.000012    0.032841   -0.000007   (  0.000012    0.000028    0.000011 )
       0.008257   -0.000007    0.015722   (  0.000007    0.000011    0.000009 )
   Constraint
   UB - matrix:
       0.058509    0.090467    0.108614   (  0.000030    0.000072    0.000035 )
      -0.051645   -0.117898    0.048230   (  0.000030    0.000072    0.000035 )
       0.109860   -0.103717    0.039985   (  0.000036    0.000085    0.000042 )
   M - matrix:
       0.018152    0.000000    0.008250   (  0.000009    0.000000    0.000005 )
       0.000000    0.032829    0.000000   (  0.000000    0.000022    0.000000 )
       0.008250    0.000000    0.015716   (  0.000005    0.000000    0.000005 )
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
    unit cell:
      13.103(5)   8.501(3) 14.082(5)       
      90.00(3)  119.25(4)  89.98(3)  
      V = 1368.6(8) 
    unit cell:
      13.102(4)   8.501(3) 14.081(4)       
      90.0      119.24(4)  90.0      
      V = 1368.6(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     76.68 ph=    -30.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_153.rpb
60 of 377 peaks identified as outliers and rejected
317 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
317 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11.tabbin file
317 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.36  |        32    |    1.061 ( 0.130)   |    0.747 ( 0.152)   |    0.606 ( 0.274)   |
  1.35- 1.26  |        32    |    1.184 ( 0.179)   |    0.778 ( 0.158)   |    0.528 ( 0.190)   |
  1.26- 1.17  |        32    |    1.181 ( 0.242)   |    0.778 ( 0.157)   |    0.539 ( 0.205)   |
  1.17- 1.10  |        32    |    1.111 ( 0.208)   |    0.848 ( 0.216)   |    0.570 ( 0.217)   |
  1.10- 1.06  |        32    |    1.213 ( 0.208)   |    0.917 ( 0.138)   |    0.560 ( 0.158)   |
  1.06- 1.00  |        32    |    1.101 ( 0.262)   |    0.987 ( 0.151)   |    0.636 ( 0.169)   |
  1.00- 0.92  |        32    |    1.147 ( 0.217)   |    1.111 ( 0.211)   |    0.681 ( 0.186)   |
  0.92- 0.88  |        32    |    1.214 ( 0.305)   |    1.204 ( 0.157)   |    0.738 ( 0.193)   |
  0.88- 0.84  |        32    |    1.203 ( 0.209)   |    1.150 ( 0.219)   |    0.871 ( 0.191)   |
  0.84- 0.80  |        29    |    1.185 ( 0.215)   |    0.978 ( 0.236)   |    1.185 ( 0.618)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       317    |    1.160 ( 0.228)   |    0.950 ( 0.241)   |    0.687 ( 0.326)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
   UB - matrix:
       0.058631    0.090328    0.108672   (  0.000009    0.000020    0.000009 )
      -0.051616   -0.117713    0.048213   (  0.000013    0.000030    0.000014 )
       0.109824   -0.103783    0.039957   (  0.000012    0.000029    0.000014 )
   M - matrix:
       0.018163   -0.000026    0.008271   (  0.000003    0.000004    0.000002 )
      -0.000026    0.032786   -0.000006   (  0.000004    0.000010    0.000004 )
       0.008271   -0.000006    0.015731   (  0.000002    0.000004    0.000003 )
    unit cell:
      13.1074(18)   8.5081(11) 14.0845(16)       
      90.017(10)  119.296(13)  89.938(11)  
      V = 1369.8(3) 
OTKP changes: 317 1 1 1 
   No constraint
   UB - matrix:
       0.058498    0.090446    0.108796   (  0.000008    0.000018    0.000009 )
      -0.051738   -0.117912    0.048119   (  0.000011    0.000025    0.000012 )
       0.110024   -0.103713    0.040062   (  0.000012    0.000028    0.000013 )
   M - matrix:
       0.018204   -0.000020    0.008283   (  0.000003    0.000004    0.000002 )
      -0.000020    0.032840    0.000011   (  0.000004    0.000009    0.000003 )
       0.008283    0.000011    0.015757   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058498    0.090446    0.108796   (  0.000008    0.000018    0.000009 )
      -0.051738   -0.117912    0.048119   (  0.000011    0.000025    0.000012 )
       0.110024   -0.103713    0.040062   (  0.000012    0.000028    0.000013 )
   M - matrix:
       0.018196    0.000000    0.008269   (  0.000003    0.000000    0.000001 )
       0.000000    0.032869    0.000000   (  0.000000    0.000006    0.000000 )
       0.008269    0.000000    0.015755   (  0.000001    0.000000    0.000001 )
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
    unit cell:
      13.0903(16)   8.5011(10) 14.0701(14)       
      90.058(9)   119.277(12)  89.931(10)  
      V = 1365.7(3) 
    unit cell:
      13.0902(14)   8.4991(8) 14.0676(10)       
      90.0        119.234(11) 90.0        
      V = 1365.7(2) 

*** 3D peak analysis started - run 11 (2nd cycle) ***
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.690)
HKL list info: 1385 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058498    0.090446    0.108796   (  0.000008    0.000018    0.000009 )
      -0.051738   -0.117912    0.048119   (  0.000011    0.000025    0.000012 )
       0.110024   -0.103713    0.040062   (  0.000012    0.000028    0.000013 )
   M - matrix:
       0.018204   -0.000020    0.008283   (  0.000003    0.000004    0.000002 )
      -0.000020    0.032840    0.000011   (  0.000004    0.000009    0.000003 )
       0.008283    0.000011    0.015757   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058498    0.090446    0.108796   (  0.000008    0.000018    0.000009 )
      -0.051738   -0.117912    0.048119   (  0.000011    0.000025    0.000012 )
       0.110024   -0.103713    0.040062   (  0.000012    0.000028    0.000013 )
   M - matrix:
       0.018196    0.000000    0.008269   (  0.000003    0.000000    0.000001 )
       0.000000    0.032869    0.000000   (  0.000000    0.000006    0.000000 )
       0.008269    0.000000    0.015755   (  0.000001    0.000000    0.000001 )
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
    unit cell:
      13.0903(16)   8.5011(10) 14.0701(14)       
      90.058(9)   119.277(12)  89.931(10)  
      V = 1365.7(3) 
    unit cell:
      13.0902(14)   8.4991(8) 14.0676(10)       
      90.0        119.234(11) 90.0        
      V = 1365.7(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 317 obs out of 317 (total:317,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     76.68 ph=    -30.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_153.rpb
62 of 374 peaks identified as outliers and rejected
312 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
312 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11.tabbin file
312 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.36  |        31    |    1.073 ( 0.139)   |    0.743 ( 0.136)   |    0.605 ( 0.279)   |
  1.35- 1.27  |        31    |    1.153 ( 0.239)   |    0.796 ( 0.179)   |    0.538 ( 0.249)   |
  1.27- 1.18  |        31    |    1.141 ( 0.230)   |    0.807 ( 0.162)   |    0.547 ( 0.187)   |
  1.17- 1.13  |        31    |    1.083 ( 0.233)   |    0.847 ( 0.158)   |    0.565 ( 0.239)   |
  1.13- 1.06  |        31    |    1.143 ( 0.167)   |    0.881 ( 0.111)   |    0.600 ( 0.170)   |
  1.06- 1.01  |        31    |    1.099 ( 0.224)   |    0.987 ( 0.154)   |    0.623 ( 0.150)   |
  1.00- 0.92  |        31    |    1.102 ( 0.160)   |    1.055 ( 0.176)   |    0.673 ( 0.169)   |
  0.92- 0.89  |        31    |    1.182 ( 0.279)   |    1.179 ( 0.181)   |    0.785 ( 0.198)   |
  0.89- 0.85  |        31    |    1.256 ( 0.185)   |    1.188 ( 0.196)   |    0.909 ( 0.206)   |
  0.84- 0.80  |        33    |    1.229 ( 0.260)   |    1.058 ( 0.252)   |    1.112 ( 0.496)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       312    |    1.147 ( 0.224)   |    0.955 ( 0.232)   |    0.698 ( 0.312)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.3  |       253    |    1.104 ( 0.170)   |    0.970 ( 0.238)   |    0.696 ( 0.270)   |
 10.3-13.0  |       253    |    1.105 ( 0.183)   |    0.974 ( 0.225)   |    0.668 ( 0.271)   |
 13.0-16.5  |       253    |    1.122 ( 0.173)   |    0.960 ( 0.227)   |    0.674 ( 0.293)   |
 16.5-19.7  |       253    |    1.103 ( 0.184)   |    0.958 ( 0.247)   |    0.709 ( 0.318)   |
 19.7-22.2  |       253    |    1.120 ( 0.177)   |    0.914 ( 0.219)   |    0.654 ( 0.259)   |
 22.2-24.6  |       253    |    1.119 ( 0.193)   |    0.931 ( 0.213)   |    0.645 ( 0.273)   |
 24.6-28.1  |       253    |    1.141 ( 0.186)   |    0.906 ( 0.199)   |    0.642 ( 0.271)   |
 28.1-32.2  |       253    |    1.147 ( 0.225)   |    0.882 ( 0.206)   |    0.642 ( 0.235)   |
 32.2-35.2  |       253    |    1.124 ( 0.214)   |    0.839 ( 0.204)   |    0.626 ( 0.225)   |
 35.2-44.0  |       249    |    1.154 ( 0.215)   |    0.807 ( 0.196)   |    0.569 ( 0.192)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      2526    |    1.124 ( 0.194)   |    0.914 ( 0.224)   |    0.653 ( 0.265)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0013 b=0.97
 e2 dimension: a=-0.0056 b=1.13
 e3 dimension: a=-0.0050 b=1.11

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       107
Maximum peak integral for reflections I/sig<=    100 - raw:      9409 lp-corr:     14743
Maximum peak integral for reflections I/sig<=  10000 - raw:     12701 lp-corr:     20867
PROFFITPEAK - Finished at Mon Feb 19 09:43:29 2024
PROFFITMAIN - Started at Mon Feb 19 09:43:29 2024
OTKP changes: 2503 5 6 6 
OTKP changes: 2503 5 6 6 
   No constraint
   UB - matrix:
       0.058675    0.090076    0.108879   (  0.000006    0.000007    0.000005 )
      -0.051832   -0.117652    0.048177   (  0.000005    0.000007    0.000004 )
       0.109844   -0.103711    0.040035   (  0.000007    0.000009    0.000006 )
   M - matrix:
       0.018195   -0.000009    0.008289   (  0.000002    0.000002    0.000001 )
      -0.000009    0.032712   -0.000013   (  0.000002    0.000003    0.000001 )
       0.008289   -0.000013    0.015778   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.058675    0.090076    0.108879   (  0.000006    0.000007    0.000005 )
      -0.051832   -0.117652    0.048177   (  0.000005    0.000007    0.000004 )
       0.109844   -0.103711    0.040035   (  0.000007    0.000009    0.000006 )
   M - matrix:
       0.018187    0.000000    0.008271   (  0.000001    0.000000    0.000001 )
       0.000000    0.032733    0.000000   (  0.000000    0.000002    0.000000 )
       0.008271    0.000000    0.015757   (  0.000001    0.000000    0.000001 )
UB fit with 2526 obs out of 2526 (total:2526,skipped:0) (100.00%)
    unit cell:
      13.0949(7)   8.5178(4) 14.0620(6)       
      89.974(4)  119.289(5)  89.995(4)  
      V = 1367.98(11) 
    unit cell:
      13.0916(7)   8.5146(3) 14.0651(6)       
      90.0       119.246(6)  90.0       
      V = 1367.98(10) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed

*** 3D integration started - run 11 (iprocessrunproffitmain) ***

Discarded reflections (start of 11, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     76.68 ph=    -30.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
UB fit with 312 obs out of 312 (total:312,skipped:0) (100.00%)
   UB - matrix:
       0.058578    0.090396    0.108731   (  0.000008    0.000018    0.000009 )
      -0.051658   -0.117651    0.048238   (  0.000012    0.000028    0.000013 )
       0.109921   -0.103687    0.040043   (  0.000010    0.000025    0.000012 )
   M - matrix:
       0.018183   -0.000025    0.008279   (  0.000003    0.000004    0.000002 )
      -0.000025    0.032764    0.000002   (  0.000004    0.000009    0.000003 )
       0.008279    0.000002    0.015753   (  0.000002    0.000003    0.000002 )
    unit cell:
      13.0992(16)   8.5110(10) 14.0733(15)       
      90.037(9)   119.287(12)  89.931(10)  
      V = 1368.4(3) 
OTKP changes: 312 1 1 1 
   No constraint
   UB - matrix:
       0.058488    0.090443    0.108816   (  0.000008    0.000018    0.000009 )
      -0.051750   -0.117949    0.048116   (  0.000010    0.000023    0.000011 )
       0.110048   -0.103713    0.040073   (  0.000011    0.000026    0.000012 )
   M - matrix:
       0.018209   -0.000020    0.008284   (  0.000003    0.000004    0.000002 )
      -0.000020    0.032848    0.000010   (  0.000004    0.000008    0.000003 )
       0.008284    0.000010    0.015762   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058488    0.090443    0.108816   (  0.000008    0.000018    0.000009 )
      -0.051750   -0.117949    0.048116   (  0.000010    0.000023    0.000011 )
       0.110048   -0.103713    0.040073   (  0.000011    0.000026    0.000012 )
   M - matrix:
       0.018203    0.000000    0.008272   (  0.000003    0.000000    0.000001 )
       0.000000    0.032875    0.000000   (  0.000000    0.000006    0.000000 )
       0.008272    0.000000    0.015760   (  0.000001    0.000000    0.000001 )
UB fit with 312 obs out of 312 (total:312,skipped:0) (100.00%)
    unit cell:
      13.0880(15)   8.5001(9) 14.0675(13)       
      90.055(8)   119.275(11) 89.933(9)   
      V = 1365.1(2) 
    unit cell:
      13.0878(13)   8.4981(8) 14.0656(10)       
      90.0        119.236(10) 90.0        
      V = 1365.1(2) 
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
HKL list info: 1348 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058488    0.090443    0.108816   (  0.000008    0.000018    0.000009 )
      -0.051750   -0.117949    0.048116   (  0.000010    0.000023    0.000011 )
       0.110048   -0.103713    0.040073   (  0.000011    0.000026    0.000012 )
   M - matrix:
       0.018209   -0.000020    0.008284   (  0.000003    0.000004    0.000002 )
      -0.000020    0.032848    0.000010   (  0.000004    0.000008    0.000003 )
       0.008284    0.000010    0.015762   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058488    0.090443    0.108816   (  0.000008    0.000018    0.000009 )
      -0.051750   -0.117949    0.048116   (  0.000010    0.000023    0.000011 )
       0.110048   -0.103713    0.040073   (  0.000011    0.000026    0.000012 )
   M - matrix:
       0.018203    0.000000    0.008272   (  0.000003    0.000000    0.000001 )
       0.000000    0.032875    0.000000   (  0.000000    0.000006    0.000000 )
       0.008272    0.000000    0.015760   (  0.000001    0.000000    0.000001 )
UB fit with 312 obs out of 312 (total:312,skipped:0) (100.00%)
    unit cell:
      13.0880(15)   8.5001(9) 14.0675(13)       
      90.055(8)   119.275(11) 89.933(9)   
      V = 1365.1(2) 
    unit cell:
      13.0878(13)   8.4981(8) 14.0656(10)       
      90.0        119.236(10) 90.0        
      V = 1365.1(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 312 obs out of 312 (total:312,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 11) *******
   No constraint
   UB - matrix:
       0.058488    0.090443    0.108816   (  0.000008    0.000018    0.000009 )
      -0.051750   -0.117949    0.048116   (  0.000010    0.000023    0.000011 )
       0.110048   -0.103713    0.040073   (  0.000011    0.000026    0.000012 )
   M - matrix:
       0.018209   -0.000020    0.008284   (  0.000003    0.000004    0.000002 )
      -0.000020    0.032848    0.000010   (  0.000004    0.000008    0.000003 )
       0.008284    0.000010    0.015762   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058488    0.090443    0.108816   (  0.000008    0.000018    0.000009 )
      -0.051750   -0.117949    0.048116   (  0.000010    0.000023    0.000011 )
       0.110048   -0.103713    0.040073   (  0.000011    0.000026    0.000012 )
   M - matrix:
       0.018203    0.000000    0.008272   (  0.000003    0.000000    0.000001 )
       0.000000    0.032875    0.000000   (  0.000000    0.000006    0.000000 )
       0.008272    0.000000    0.015760   (  0.000001    0.000000    0.000001 )
UB fit with 312 obs out of 312 (total:312,skipped:0) (100.00%)
    unit cell:
      13.0880(15)   8.5001(9) 14.0675(13)       
      90.055(8)   119.275(11) 89.933(9)   
      V = 1365.1(2) 
    unit cell:
      13.0878(13)   8.4981(8) 14.0656(10)       
      90.0        119.236(10) 90.0        
      V = 1365.1(2) 
*** End best per run unit cell (run 11) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=     76.68 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=202, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=153, end=202,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_153.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_11_153.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_11_153.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 11: 39 0
Discarded reflections (end of 11, iprocessrunproffitmain):
 39 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 11 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058551    0.090012    0.108930   (  0.000009    0.000012    0.000008 )
      -0.051886   -0.117946    0.048047   (  0.000006    0.000008    0.000005 )
       0.109778   -0.103715    0.040046   (  0.000009    0.000012    0.000008 )
   M - matrix:
       0.018171    0.000004    0.008281   (  0.000002    0.000002    0.000001 )
       0.000004    0.032770   -0.000015   (  0.000002    0.000004    0.000002 )
       0.008281   -0.000015    0.015778   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058551    0.090012    0.108930   (  0.000009    0.000012    0.000008 )
      -0.051886   -0.117946    0.048047   (  0.000006    0.000008    0.000005 )
       0.109778   -0.103715    0.040046   (  0.000009    0.000012    0.000008 )
   M - matrix:
       0.018148    0.000000    0.008259   (  0.000002    0.000000    0.000001 )
       0.000000    0.032813    0.000000   (  0.000000    0.000003    0.000000 )
       0.008259    0.000000    0.015756   (  0.000001    0.000000    0.000002 )
UB fit with 2526 obs out of 2526 (total:2526,skipped:0) (100.00%)
    unit cell:
      13.1022(8)   8.5102(5) 14.0610(9)       
      89.950(5)  119.279(6)  90.034(5)  
      V = 1367.53(15) 
    unit cell:
      13.1040(11)   8.5039(4) 14.0635(11)       
      90.0        119.236(11) 90.0        
      V = 1367.53(17) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 39 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 165 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.rrpprof
7485 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:43:30 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
31 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=525.0000
PROFFIT INFO: num of signal pixels: min=83 max=670
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2238    3827    4059    4150    4252    4648    5343    6267    7158    7408    7454
Percent     30.0    51.3    54.5    55.7    57.0    62.4    71.7    84.1    96.0    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         7485    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         7485    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    104765           745        248094.26          69.61     100.00
    104729-     37479           745         66093.70          34.20     100.00
     37467-     12296           745         23254.70          20.08     100.00
     12290-      2807           745          6647.59          10.29     100.00
      2803-       146           745           896.31           2.88      43.36
       146-        67           745            89.35           0.53       0.13
        67-         3           745            50.46           0.37       0.00
         3-       -61           745           -46.62          -0.41       0.00
       -61-       -76           745           -68.38          -0.49       0.00
       -76-      -611           749          -124.78          -1.00       0.00
------------------------------------------------------------------------------------
   1920016-      -611          7454         34470.08          13.60      44.33
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           745         87151.62          32.25       44.30
      1.62-      1.41           745         57556.54          18.93       47.25
      1.41-      1.29           745         47068.90          13.84       40.27
      1.29-      1.19           745         38056.70          13.10       45.64
      1.19-      1.12           745         27380.08          10.31       43.89
      1.12-      1.05           745         21955.24           9.50       47.92
      1.05-      0.97           745         22814.28           9.41       40.81
      0.97-      0.91           745         18495.54           9.89       46.44
      0.91-      0.86           745         12322.69           8.30       41.88
      0.86-      0.79           749         12019.79          10.46       44.86
------------------------------------------------------------------------------------
     12.26-      0.79          7454         34470.08          13.60       44.33
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:43:30 2024
Sorting 7454 observations
820 unique observations with >     7.00 F2/sig(F2)
7454 observations in 11 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11       0     201    1572
Total number of frames 1572
Maximum number of 820 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
7454 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      47     592
   10       0      98     691
   11       0     100     792
Total number of frames 792
Frame #187 of 792 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
2913 observations >     7.00 F2/sig(F2)
2913 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
Total number of frames 790
Frame #16 of 790 skipped from refinement
Frame #77 of 790 skipped from refinement
Frame #85 of 790 skipped from refinement
Frame #171 of 790 skipped from refinement
Frame #179 of 790 skipped from refinement
Frame #187 of 790 skipped from refinement
Frame #200 of 790 skipped from refinement
Frame #210 of 790 skipped from refinement
Frame #214 of 790 skipped from refinement
Frame #218 of 790 skipped from refinement
Frame #220 of 790 skipped from refinement
Frame #230 of 790 skipped from refinement
Frame #251 of 790 skipped from refinement
Frame #276 of 790 skipped from refinement
Frame #290 of 790 skipped from refinement
Frame #296 of 790 skipped from refinement
Frame #427 of 790 skipped from refinement
Frame #436 of 790 skipped from refinement
Frame #439 of 790 skipped from refinement
Frame #454 of 790 skipped from refinement
Frame #463 of 790 skipped from refinement
Frame #470 of 790 skipped from refinement
Frame #484 of 790 skipped from refinement
Frame #490 of 790 skipped from refinement
Frame #515 of 790 skipped from refinement
Frame #522 of 790 skipped from refinement
Frame #540 of 790 skipped from refinement
Frame #554 of 790 skipped from refinement
Frame #561 of 790 skipped from refinement
Frame #584 of 790 skipped from refinement
Frame #651 of 790 skipped from refinement
Frame #681 of 790 skipped from refinement
Frame #746 of 790 skipped from refinement
Frame #767 of 790 skipped from refinement
34 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.3 (Out of 2913 removed 246 = 2667, unique = 818)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
2667 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
Total number of frames 790
Frame #16 of 790 skipped from refinement
Frame #33 of 790 skipped from refinement
Frame #46 of 790 skipped from refinement
Frame #77 of 790 skipped from refinement
Frame #85 of 790 skipped from refinement
Frame #171 of 790 skipped from refinement
Frame #179 of 790 skipped from refinement
Frame #187 of 790 skipped from refinement
Frame #200 of 790 skipped from refinement
Frame #210 of 790 skipped from refinement
Frame #214 of 790 skipped from refinement
Frame #218 of 790 skipped from refinement
Frame #220 of 790 skipped from refinement
Frame #230 of 790 skipped from refinement
Frame #251 of 790 skipped from refinement
Frame #276 of 790 skipped from refinement
Frame #290 of 790 skipped from refinement
Frame #296 of 790 skipped from refinement
Frame #427 of 790 skipped from refinement
Frame #436 of 790 skipped from refinement
Frame #439 of 790 skipped from refinement
Frame #454 of 790 skipped from refinement
Frame #463 of 790 skipped from refinement
Frame #470 of 790 skipped from refinement
Frame #484 of 790 skipped from refinement
Frame #490 of 790 skipped from refinement
Frame #515 of 790 skipped from refinement
Frame #522 of 790 skipped from refinement
Frame #540 of 790 skipped from refinement
Frame #554 of 790 skipped from refinement
Frame #561 of 790 skipped from refinement
Frame #584 of 790 skipped from refinement
Frame #651 of 790 skipped from refinement
Frame #681 of 790 skipped from refinement
Frame #697 of 790 skipped from refinement
Frame #703 of 790 skipped from refinement
Frame #746 of 790 skipped from refinement
Frame #767 of 790 skipped from refinement
Frame #774 of 790 skipped from refinement
39 frames need to be skipped from refinement, because of missing redundant and/or observable data
818 unique data precomputed (should be 818)
818 unique data with 2667 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.3 (Out of 2667 removed 0 = 2667, unique = 818)
818 unique data precomputed (should be 818)
818 unique data with 2667 observations
RMS deviation of equivalent data = 0.04321
Rint = 0.03593
2 observations identified as outliers and rejected
2148 observations used for refinement and 517 observations used for validation
 Test data:	Rint=   0.03412,  wR=   0.04397
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03426,  wR=   0.04128,  Acormin=0.973,  Acormax=1.020, Acor_av=1.003
 Test data:	Rint=   0.03319,  wR=   0.04370
 F test:    Probability=0.649, F=     1.042
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03375,  wR=   0.04090,  Acormin=0.959,  Acormax=1.030, Acor_av=1.001
 Test data:	Rint=   0.03334,  wR=   0.04359
 F test:    Probability=0.586, F=     1.023
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03296,  wR=   0.03963,  Acormin=0.958,  Acormax=1.042, Acor_av=1.000
 Test data:	Rint=   0.03154,  wR=   0.04143
 F test:    Probability=0.861, F=     1.124
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03227,  wR=   0.03901,  Acormin=0.959,  Acormax=1.048, Acor_av=1.001
 Test data:	Rint=   0.03150,  wR=   0.04118
 F test:    Probability=0.847, F=     1.117
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03082,  wR=   0.03747,  Acormin=0.938,  Acormax=1.040, Acor_av=0.993
 Test data:	Rint=   0.03099,  wR=   0.04022
 F test:    Probability=0.870, F=     1.130
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03039,  wR=   0.03690,  Acormin=0.944,  Acormax=1.063, Acor_av=1.002
 Test data:	Rint=   0.03194,  wR=   0.04091
 F test:    Probability=0.685, F=     1.054
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.02992,  wR=   0.03632,  Acormin=0.941,  Acormax=1.065, Acor_av=0.998
 Test data:	Rint=   0.03191,  wR=   0.04067
 F test:    Probability=0.662, F=     1.047
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02916,  wR=   0.03571,  Acormin=0.927,  Acormax=1.061, Acor_av=0.995
 Test data:	Rint=   0.03070,  wR=   0.03939
 F test:    Probability=0.821, F=     1.106
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02840,  wR=   0.03482,  Acormin=0.928,  Acormax=1.092, Acor_av=0.996
 Test data:	Rint=   0.03131,  wR=   0.03979
 F test:    Probability=0.593, F=     1.027
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02840,  wR=   0.03458,  Acormin=0.928,  Acormax=1.080, Acor_av=0.998
 Test data:	Rint=   0.03245,  wR=   0.04039
 F test:    Probability=0.000, F=     0.968
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02814,  wR=   0.03431,  Acormin=0.929,  Acormax=1.082, Acor_av=0.997
 Test data:	Rint=   0.03230,  wR=   0.04020
 F test:    Probability=0.000, F=     0.968
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02766,  wR=   0.03385,  Acormin=0.922,  Acormax=1.092, Acor_av=0.996
 Test data:	Rint=   0.03147,  wR=   0.03936
 F test:    Probability=0.000, F=     0.996
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02709,  wR=   0.03333,  Acormin=0.929,  Acormax=1.103, Acor_av=0.996
 Test data:	Rint=   0.03147,  wR=   0.03940
 F test:    Probability=0.000, F=     0.960
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02607,  wR=   0.03241,  Acormin=0.928,  Acormax=1.103, Acor_av=0.996
 Test data:	Rint=   0.03163,  wR=   0.04003
 F test:    Probability=0.000, F=     0.901

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.03721
There are 751 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 755 pars with 285390 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04321
Using Levenberg-Marquardt:    0.00010
New wR=   0.02689
There are 41 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.02049
Rint for all data:        0.03721 with corrections    0.02183
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02689
Using Levenberg-Marquardt:    0.00001
New wR=   0.02665
There are 41 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.02013
Rint for all data:        0.03721 with corrections    0.02147
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02665
Using Levenberg-Marquardt:    0.00000
New wR=   0.02655
There are 41 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.01999
Rint for all data:        0.03721 with corrections    0.02133
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02655
Using Levenberg-Marquardt:    0.00000
New wR=   0.02651
There are 41 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.01991
Rint for all data:        0.03721 with corrections    0.02125
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02651
Using Levenberg-Marquardt:    0.00000
New wR=   0.02649
There are 41 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.01987
Rint for all data:        0.03721 with corrections    0.02121
Final wR=   0.02649
Final frame scales: Min=  0.8589 Max=  1.0683
Final absorption correction factors: Amin=  0.9610 Amax=  1.0353
PROFFIT INFO: Inet (after scale3 abspack): min=-577.8444 max=1921169.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.7710 max=7496.1685

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/11 frame:1/202
7454 reflections read from tmp file
729 reflections are rejected (35 as outliers, 694 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0    769    565    377    225     83     47      4

Initial Chi^2=   0.31403
Cycle 1, Chi^2=   0.94866
Current error model SIG(F2)^2 =   0.38*(I_RAW + I_BACK)+(0.04226*<F2>)^2
Cycle 2, Chi^2=   0.99794
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.03644*<F2>)^2
Cycle 3, Chi^2=   0.99973
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.03426*<F2>)^2
Cycle 4, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03325*<F2>)^2
Cycle 5, Chi^2=   1.00006
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03277*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03254*<F2>)^2
Cycle 7, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03243*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03243*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1921169-    105822           745        247034.34          29.12     100.00
    105743-     37287           745         66029.42          26.16     100.00
     37262-     12290           745         23279.70          21.27     100.00
     12286-      2778           745          6651.60          13.68     100.00
      2772-       146           745           897.90           4.30      56.51
       146-        67           745            89.65           0.78       0.40
        67-         3           745            50.29           0.52       0.00
         2-       -60           745           -46.27          -0.49       0.00
       -61-       -75           745           -68.02          -0.56       0.00
       -75-      -578           749          -124.39          -0.96       0.00
------------------------------------------------------------------------------------
   1921169-      -578          7454         34360.91           9.38      45.67
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           745         86578.10          11.84       44.97
      1.62-      1.41           745         57443.29          11.29       47.65
      1.41-      1.29           745         46942.38           8.92       40.67
      1.29-      1.19           745         37903.67           9.95       48.05
      1.19-      1.12           745         27260.79           8.74       45.50
      1.12-      1.05           745         22016.96           8.94       50.20
      1.05-      0.97           745         22651.31           8.19       42.42
      0.97-      0.91           745         18565.15           8.93       47.79
      0.91-      0.86           745         12416.75           7.79       43.22
      0.86-      0.79           749         11951.00           9.19       46.19
------------------------------------------------------------------------------------
     12.26-      0.79          7454         34360.91           9.38       45.67
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           745         86578.10          11.84       44.97
     12.26-      1.41          1490         72010.69          11.56       46.31
     12.26-      1.29          2235         63654.59          10.68       44.43
     12.26-      1.19          2980         57216.86          10.50       45.34
     12.26-      1.12          3725         51225.64          10.15       45.37
     12.26-      1.05          4470         46357.53           9.95       46.17
     12.26-      0.97          5215         42970.93           9.69       45.64
     12.26-      0.91          5960         39920.20           9.60       45.91
     12.26-      0.86          6705         36864.27           9.40       45.61
     12.26-      0.79          7454         34360.91           9.38       45.67
------------------------------------------------------------------------------------
     12.26-      0.79          7454         34360.91           9.38       45.67
 
Scale applied to data: s=0.520516 (maximum obs:1921169.250,used system gain:1.0)!

Without outlier rejection...
Rint      0.021; Rsigma      0.038:  data 7454  -> merged 2767
With outlier rejection (X-ray)...
Rint      0.020; Rsigma      0.038:  data 7385  -> merged 2767
Rejected total: 69, method kkm 68, method Blessing 1

Completeness
direct cell (a, b, c) = (13.104, 8.504, 14.063), (alpha, beta, gamma) = (90.000, 119.236, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.790621, 12.272040


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.07 -    1.86      233      263     1.85    88.59      432
   1.86 -    1.45      251      263     3.24    95.44      812
   1.45 -    1.26      263      263     4.33   100.00     1138
   1.26 -    1.15      263      263     4.00   100.00     1053
   1.15 -    1.06      250      263     3.40    95.06      849
   1.06 -    1.00      256      263     2.19    97.34      560
   1.00 -    0.95      248      263     2.12    94.30      526
   0.95 -    0.90      247      263     2.35    93.92      580
   0.90 -    0.87      245      263     2.33    93.16      570
   0.87 -    0.84      235      264     2.10    89.02      493
 ---------------------------------------------------------------
  14.07 -    0.84     2491     2631     2.82    94.68     7013
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:43:31 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.102206   8.510187  14.060961  89.9498 119.2792  90.0335 

    7385 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.34



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   3695   3699   3694   3690   5544   4920   4947   7385


N (int>3sigma) =      0   1631   1631      0   1588   1631   2212   2253   3344


Mean intensity =    0.0   18.7   18.7   -0.0   16.1   12.5   17.5   18.0   18.0


Mean int/sigma =    0.0    9.2    9.2   -0.1    8.8    6.1    9.3    9.4    9.3

Lattice type: C chosen          Volume:      1367.53

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.810    7.814   12.983   99.05  101.48  113.99 

Niggli form:     a.a =    60.990      b.b =    61.055      c.c =   168.561
                 b.c =   -15.953      a.c =   -20.187      a.b =   -24.811 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.082    MONOCLINIC C-lattice R(int) = 0.020 [  2302] Vol =   1367.5
Cell:   13.102   8.510  13.754   89.98  116.91   89.97    Volume:      1367.53
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [  1489] Vol =    683.8
Cell:    7.810   7.814  12.983   99.05  101.48  113.99    Volume:       683.77
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   3690   3664   3694   3695   5524   4920   4948   7385


N (int>3sigma) =      0   1588   1588      0   1631   1588   2212   2256   3344


Mean intensity =    0.0   16.1   16.2   -0.0   18.7   10.7   17.5   17.0   18.0


Mean int/sigma =    0.0    8.8    8.8   -0.1    9.2    5.8    9.3    9.4    9.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.002 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        92   120
 N I>3s   82     4
 <I>    32.9   0.0
 <I/s>  17.7   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     1781        13.102 8.510 13.754  89.98 116.91 89.97
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1781        22.891 8.510 13.102  89.97 147.60 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     1810        13.754 8.510 22.891  90.01 149.31 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.020     2263        13.102 8.510 13.754  89.98 116.91 89.97
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.020     2263        22.891 8.510 13.102  89.97 147.60 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.020     2302        13.754 8.510 22.891  90.01 149.31 90.02

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.102206   8.510187  13.754185  89.9806 116.9121  89.9665
ZERR    4.00   0.000827   0.000534   0.000466   0.0101   0.0036   0.0051
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1898847-    91758      855      854      276    3.1    227912.18    28.91    0.016    0.017
     91417-    32074      758      750      276    2.7     56310.32    25.51    0.025    0.027
     32025-    10943      712      698      276    2.5     19870.26    20.37    0.038    0.040
     10895-     1964      752      726      276    2.6      5499.65    12.63    0.064    0.066
      1961-       91      691      676      276    2.4       618.75     3.30    0.200    0.224
        91-       38      630      627      276    2.3        60.01     0.54    0.695    1.087
        38-        0      841      840      276    3.0        17.50     0.15    0.946    4.233
         0-      -33      846      845      276    3.1       -16.80    -0.16    0.923    4.050
       -33-      -68      738      738      276    2.7       -49.03    -0.43    0.633    1.025
       -68-     -578      631      631      283    2.2      -101.59    -0.76    0.397    0.442
-------------------------------------------------------------------------------------------
   1898847-     -578     7454     7385     2767    2.7     34541.37     9.34    0.020    0.022
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.74      537      533      276             1.9     98751.36    12.68    0.015    0.016     0.034
1.74-1.40     1008     1004      276             3.6     55980.46    10.59    0.018    0.019     0.036
1.40-1.22     1183     1172      276             4.2     44731.77     9.64    0.019    0.022     0.037
1.22-1.11     1086     1073      276             3.9     27913.90     8.46    0.025    0.027     0.041
1.11-1.03      794      785      276             2.8     23323.06     9.17    0.024    0.027     0.043
1.03-0.97      598      593      276             2.1     22856.97     8.31    0.027    0.028     0.042
0.97-0.91      607      602      276             2.2     18839.34     8.82    0.024    0.026     0.044
0.91-0.87      654      646      276             2.3     13525.73     7.85    0.027    0.028     0.045
0.87-0.84      596      589      276             2.1     13657.05     9.31    0.031    0.031     0.043
0.84-0.79      391      388      283             1.4     10016.12     8.30    0.029    0.031     0.045
------------------------------------------------------------------------------------------------------
 inf-0.79     7454     7385     2767             2.7     34541.37     9.34    0.020    0.022     0.038
 inf-0.84     7079     7013     2491             2.8     35819.55     9.38    0.020    0.022     0.038
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.74      533      313      276   88.2      1.9     98751.36    19.82    0.015    0.022
1.74-1.40     1004      281      276   98.2      3.6     55980.46    22.03    0.018    0.020
1.40-1.22     1172      276      276  100.0      4.2     44731.77    20.74    0.019    0.019
1.22-1.11     1073      276      276  100.0      3.9     27913.90    17.92    0.025    0.021
1.11-1.03      785      292      276   94.5      2.8     23323.06    16.79    0.024    0.025
1.03-0.97      593      282      276   97.9      2.1     22856.97    13.38    0.027    0.027
0.97-0.91      602      305      276   90.5      2.2     18839.34    14.07    0.024    0.028
0.91-0.87      646      289      276   95.5      2.3     13525.73    12.67    0.027    0.028
0.87-0.84      589      308      276   89.6      2.1     13657.05    14.58    0.031    0.028
0.84-0.79      388      488      283   58.0      1.4     10016.12    10.38    0.029    0.030
--------------------------------------------------------------------------------------------
 inf-0.79     7385     3111     2767   88.9      2.7     34541.37    17.14    0.020    0.022
 inf-0.84     7013     2630     2491   94.7      2.8     35819.55    17.48    0.020    0.022
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050379   -0.090011   -0.108929   (  0.000009    0.000012    0.000008 )
      -0.099933    0.117947   -0.048046   (  0.000006    0.000008    0.000005 )
       0.069732    0.103715   -0.040046   (  0.000009    0.000012    0.000008 )
   M - matrix:
       0.017387   -0.000020    0.007497   (  0.000002    0.000002    0.000001 )
      -0.000020    0.032770   -0.000015   (  0.000002    0.000004    0.000002 )
       0.007497   -0.000015    0.015778   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050379   -0.090011   -0.108929   (  0.000009    0.000012    0.000008 )
      -0.099933    0.117947   -0.048046   (  0.000006    0.000008    0.000005 )
       0.069732    0.103715   -0.040046   (  0.000009    0.000012    0.000008 )
   M - matrix:
       0.017387    0.000000    0.007498   (  0.000002    0.000000    0.000001 )
       0.000000    0.032814    0.000000   (  0.000000    0.000003    0.000000 )
       0.007498    0.000000    0.015756   (  0.000001    0.000000    0.000002 )
    unit cell:
      13.1022(8)   8.5102(5) 13.7543(10)       
      89.981(5)  116.912(7)  89.966(5)   
      V = 1367.54(15) 
    unit cell:
      13.1040(10)   8.5038(4) 13.7654(10)       
      90.0        116.936(10) 90.0        
      V = 1367.54(16) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=525.0000
PROFFIT INFO: num of signal pixels: min=83 max=670
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2325    4051    4418    4600    4804    5596    6986    8834   10616   11116   11208
Percent     20.7    36.1    39.4    41.0    42.9    49.9    62.3    78.8    94.7    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         7485    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         7485    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    192072           375        352895.02          88.90     100.00
    192060-    104068           375        141376.04          49.99     100.00
    104029-     63745           375         82551.78          38.39     100.00
     63714-     36884           375         48356.90          29.68     100.00
     36873-     22585           375         28964.77          22.56     100.00
     22460-     12059           375         16728.32          17.18     100.00
     12052-      5964           375          8686.80          12.01     100.00
      5956-      2531           375          4175.54           8.18     100.00
      2530-       529           375          1400.67           4.23      80.27
       529-      -338           379           145.58           0.72       0.79
------------------------------------------------------------------------------------
   1920016-      -338          3754         68455.28          27.16      88.01
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           375        173141.10          64.15       88.00
      1.62-      1.41           375        111897.13          36.91       88.53
      1.41-      1.28           375        103559.49          30.85       92.27
      1.28-      1.19           375         69328.63          24.40       85.60
      1.19-      1.12           375         53895.97          20.65       87.20
      1.12-      1.05           375         41592.41          17.91       90.13
      1.05-      0.97           375         46788.73          19.68       85.07
      0.96-      0.91           375         36290.04          19.42       89.60
      0.91-      0.86           375         25992.72          17.48       86.67
      0.86-      0.79           379         22556.15          20.19       87.07
------------------------------------------------------------------------------------
     12.26-      0.79          3754         68455.28          27.16       88.01
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:43:31 2024
Sorting 3754 observations
822 unique observations with >     7.00 F2/sig(F2)
3754 observations in 11 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11       1     201    1566
Total number of frames 1566
Maximum number of 822 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
3754 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
Total number of frames 790
Frame #77 of 790 skipped from refinement
Frame #187 of 790 skipped from refinement
Frame #210 of 790 skipped from refinement
Frame #220 of 790 skipped from refinement
Frame #230 of 790 skipped from refinement
Frame #276 of 790 skipped from refinement
Frame #439 of 790 skipped from refinement
Frame #454 of 790 skipped from refinement
Frame #484 of 790 skipped from refinement
Frame #554 of 790 skipped from refinement
Frame #561 of 790 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
2913 observations >     7.00 F2/sig(F2)
2913 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
Total number of frames 790
Frame #16 of 790 skipped from refinement
Frame #77 of 790 skipped from refinement
Frame #85 of 790 skipped from refinement
Frame #171 of 790 skipped from refinement
Frame #179 of 790 skipped from refinement
Frame #187 of 790 skipped from refinement
Frame #200 of 790 skipped from refinement
Frame #210 of 790 skipped from refinement
Frame #214 of 790 skipped from refinement
Frame #218 of 790 skipped from refinement
Frame #220 of 790 skipped from refinement
Frame #230 of 790 skipped from refinement
Frame #251 of 790 skipped from refinement
Frame #276 of 790 skipped from refinement
Frame #290 of 790 skipped from refinement
Frame #296 of 790 skipped from refinement
Frame #427 of 790 skipped from refinement
Frame #436 of 790 skipped from refinement
Frame #439 of 790 skipped from refinement
Frame #454 of 790 skipped from refinement
Frame #463 of 790 skipped from refinement
Frame #470 of 790 skipped from refinement
Frame #484 of 790 skipped from refinement
Frame #490 of 790 skipped from refinement
Frame #515 of 790 skipped from refinement
Frame #522 of 790 skipped from refinement
Frame #540 of 790 skipped from refinement
Frame #554 of 790 skipped from refinement
Frame #561 of 790 skipped from refinement
Frame #584 of 790 skipped from refinement
Frame #651 of 790 skipped from refinement
Frame #681 of 790 skipped from refinement
Frame #746 of 790 skipped from refinement
Frame #767 of 790 skipped from refinement
34 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.3 (Out of 2913 removed 246 = 2667, unique = 818)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
2667 observations in 11 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
Total number of frames 790
Frame #16 of 790 skipped from refinement
Frame #33 of 790 skipped from refinement
Frame #46 of 790 skipped from refinement
Frame #77 of 790 skipped from refinement
Frame #85 of 790 skipped from refinement
Frame #171 of 790 skipped from refinement
Frame #179 of 790 skipped from refinement
Frame #187 of 790 skipped from refinement
Frame #200 of 790 skipped from refinement
Frame #210 of 790 skipped from refinement
Frame #214 of 790 skipped from refinement
Frame #218 of 790 skipped from refinement
Frame #220 of 790 skipped from refinement
Frame #230 of 790 skipped from refinement
Frame #251 of 790 skipped from refinement
Frame #276 of 790 skipped from refinement
Frame #290 of 790 skipped from refinement
Frame #296 of 790 skipped from refinement
Frame #427 of 790 skipped from refinement
Frame #436 of 790 skipped from refinement
Frame #439 of 790 skipped from refinement
Frame #454 of 790 skipped from refinement
Frame #463 of 790 skipped from refinement
Frame #470 of 790 skipped from refinement
Frame #484 of 790 skipped from refinement
Frame #490 of 790 skipped from refinement
Frame #515 of 790 skipped from refinement
Frame #522 of 790 skipped from refinement
Frame #540 of 790 skipped from refinement
Frame #554 of 790 skipped from refinement
Frame #561 of 790 skipped from refinement
Frame #584 of 790 skipped from refinement
Frame #651 of 790 skipped from refinement
Frame #681 of 790 skipped from refinement
Frame #697 of 790 skipped from refinement
Frame #703 of 790 skipped from refinement
Frame #746 of 790 skipped from refinement
Frame #767 of 790 skipped from refinement
Frame #774 of 790 skipped from refinement
39 frames need to be skipped from refinement, because of missing redundant and/or observable data
818 unique data precomputed (should be 818)
818 unique data with 2667 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.3 (Out of 2667 removed 0 = 2667, unique = 818)
818 unique data precomputed (should be 818)
818 unique data with 2667 observations
RMS deviation of equivalent data = 0.04321
Rint = 0.03593
2 observations identified as outliers and rejected
2147 observations used for refinement and 518 observations used for validation
 Test data:	Rint=   0.03492,  wR=   0.04394
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03413,  wR=   0.04155,  Acormin=0.975,  Acormax=1.020, Acor_av=1.002
 Test data:	Rint=   0.03375,  wR=   0.04320
 F test:    Probability=0.694, F=     1.056
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03379,  wR=   0.04131,  Acormin=0.963,  Acormax=1.023, Acor_av=1.000
 Test data:	Rint=   0.03335,  wR=   0.04258
 F test:    Probability=0.742, F=     1.072
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03270,  wR=   0.03968,  Acormin=0.957,  Acormax=1.041, Acor_av=1.000
 Test data:	Rint=   0.03231,  wR=   0.04139
 F test:    Probability=0.859, F=     1.122
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03226,  wR=   0.03927,  Acormin=0.962,  Acormax=1.047, Acor_av=1.001
 Test data:	Rint=   0.03149,  wR=   0.04041
 F test:    Probability=0.929, F=     1.171
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03062,  wR=   0.03755,  Acormin=0.940,  Acormax=1.042, Acor_av=0.994
 Test data:	Rint=   0.03094,  wR=   0.03976
 F test:    Probability=0.944, F=     1.188
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03068,  wR=   0.03729,  Acormin=0.937,  Acormax=1.060, Acor_av=1.003
 Test data:	Rint=   0.03113,  wR=   0.03982
 F test:    Probability=0.918, F=     1.163
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03030,  wR=   0.03684,  Acormin=0.941,  Acormax=1.063, Acor_av=0.999
 Test data:	Rint=   0.03075,  wR=   0.03917
 F test:    Probability=0.936, F=     1.181
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.02906,  wR=   0.03572,  Acormin=0.933,  Acormax=1.062, Acor_av=0.995
 Test data:	Rint=   0.03058,  wR=   0.03936
 F test:    Probability=0.922, F=     1.168
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02863,  wR=   0.03522,  Acormin=0.935,  Acormax=1.077, Acor_av=0.995
 Test data:	Rint=   0.03019,  wR=   0.03829
 F test:    Probability=0.906, F=     1.157
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02831,  wR=   0.03475,  Acormin=0.929,  Acormax=1.081, Acor_av=0.997
 Test data:	Rint=   0.03044,  wR=   0.03754
 F test:    Probability=0.902, F=     1.153
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02823,  wR=   0.03464,  Acormin=0.931,  Acormax=1.079, Acor_av=0.997
 Test data:	Rint=   0.03032,  wR=   0.03734
 F test:    Probability=0.898, F=     1.151
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02769,  wR=   0.03404,  Acormin=0.927,  Acormax=1.091, Acor_av=0.995
 Test data:	Rint=   0.03025,  wR=   0.03752
 F test:    Probability=0.863, F=     1.130
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02715,  wR=   0.03359,  Acormin=0.927,  Acormax=1.092, Acor_av=0.995
 Test data:	Rint=   0.02996,  wR=   0.03744
 F test:    Probability=0.822, F=     1.110
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02665,  wR=   0.03323,  Acormin=0.928,  Acormax=1.103, Acor_av=0.996
 Test data:	Rint=   0.03020,  wR=   0.03766
 F test:    Probability=0.620, F=     1.036

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.03642
There are 751 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 755 pars with 285390 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04321
Using Levenberg-Marquardt:    0.00010
New wR=   0.02704
There are 39 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.02065
Rint for all data:        0.03642 with corrections    0.02117
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02704
Using Levenberg-Marquardt:    0.00001
New wR=   0.02687
There are 39 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.02036
Rint for all data:        0.03642 with corrections    0.02089
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02687
Using Levenberg-Marquardt:    0.00000
New wR=   0.02682
There are 39 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.02026
Rint for all data:        0.03642 with corrections    0.02078
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02682
Using Levenberg-Marquardt:    0.00000
New wR=   0.02679
There are 39 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03593 with corrections    0.02021
Rint for all data:        0.03642 with corrections    0.02073
Final wR=   0.02679
Final frame scales: Min=  0.8668 Max=  1.0736
Final absorption correction factors: Amin=  0.9655 Amax=  1.0337
PROFFIT INFO: Inet (after scale3 abspack): min=-339.0977 max=1908888.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.8786 max=7505.0996

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/11 frame:1/202
3754 reflections read from tmp file
376 reflections are rejected (36 as outliers, 340 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0    394    285    189    111     46     20      1

Initial Chi^2=   0.35043
Cycle 1, Chi^2=   0.92850
Current error model SIG(F2)^2 =   0.83*(I_RAW + I_BACK)+(0.02796*<F2>)^2
Cycle 2, Chi^2=   0.99803
Current error model SIG(F2)^2 =   0.92*(I_RAW + I_BACK)+(0.02048*<F2>)^2
Cycle 3, Chi^2=   1.00027
Current error model SIG(F2)^2 =   0.95*(I_RAW + I_BACK)+(0.01906*<F2>)^2
Cycle 4, Chi^2=   1.00008
Current error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.01879*<F2>)^2
Cycle 5, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.01874*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.01874*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1908888-    192188           375        351020.32          43.71     100.00
    191687-    105651           375        141030.35          36.11     100.00
    105428-     65172           375         82439.35          30.74     100.00
     65079-     36818           375         48319.01          25.62     100.00
     36767-     22869           375         29071.16          20.69     100.00
     22739-     12065           375         16687.39          16.29     100.00
     12054-      5972           375          8697.27          11.69     100.00
      5954-      2598           375          4181.69           8.09     100.00
      2585-       544           375          1401.28           4.22      80.00
       537-      -339           379           145.43           0.76       0.79
------------------------------------------------------------------------------------
   1908888-      -339          3754         68226.71          19.77      87.99
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           375        171954.55          31.37       88.00
      1.62-      1.41           375        111507.37          25.94       88.27
      1.41-      1.28           375        103379.67          22.27       92.27
      1.28-      1.19           375         69040.19          19.48       85.60
      1.19-      1.12           375         53641.69          17.21       87.20
      1.12-      1.05           375         41643.42          15.52       90.13
      1.05-      0.97           375         46547.42          16.77       85.07
      0.96-      0.91           375         36431.67          16.68       89.60
      0.91-      0.86           375         26137.50          15.24       86.67
      0.86-      0.79           379         22471.63          17.28       87.07
------------------------------------------------------------------------------------
     12.26-      0.79          3754         68226.71          19.77       87.99
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           375        171954.55          31.37       88.00
     12.26-      1.41           750        141730.96          28.66       88.13
     12.26-      1.28          1125        128947.20          26.53       89.51
     12.26-      1.19          1500        113970.45          24.76       88.53
     12.26-      1.12          1875        101904.70          23.25       88.27
     12.26-      1.05          2250         91861.15          21.96       88.58
     12.26-      0.97          2625         85387.76          21.22       88.08
     12.26-      0.91          3000         79268.25          20.65       88.27
     12.26-      0.86          3375         73364.83          20.05       88.09
     12.26-      0.79          3754         68226.71          19.77       87.99
------------------------------------------------------------------------------------
     12.26-      0.79          3754         68226.71          19.77       87.99
 
Scale applied to data: s=0.523865 (maximum obs:1908888.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.021; Rsigma      0.030:  data 3754  -> merged 1389
With outlier rejection (X-ray)...
Rint      0.020; Rsigma      0.030:  data 3720  -> merged 1389
Rejected total: 34, method kkm 34, method Blessing 0

Completeness
direct cell (a, b, c) = (13.104, 8.504, 13.765), (alpha, beta, gamma) = (90.000, 116.936, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791753, 12.272094


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.07 -    1.86      120      132     1.88    90.91      226
   1.84 -    1.45      125      132     3.19    94.70      399
   1.44 -    1.26      132      132     4.30   100.00      567
   1.26 -    1.14      132      132     4.11   100.00      543
   1.14 -    1.06      125      132     3.44    94.70      430
   1.06 -    0.99      128      132     2.19    96.97      280
   0.99 -    0.94      125      132     2.14    94.70      268
   0.94 -    0.90      123      132     2.37    93.18      291
   0.90 -    0.86      123      132     2.33    93.18      287
   0.86 -    0.84      121      132     2.07    91.67      250
 ---------------------------------------------------------------
  14.07 -    0.84     1254     1320     2.82    95.00     3541
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:43:31 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.102206   8.510187  14.060961  89.9498 119.2792  90.0335 

    7385 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.34



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   3695   3699   3694   3690   5544   4920   4947   7385


N (int>3sigma) =      0   1631   1631      0   1588   1631   2212   2253   3344


Mean intensity =    0.0   18.7   18.7   -0.0   16.1   12.5   17.5   18.0   18.0


Mean int/sigma =    0.0    9.2    9.2   -0.1    8.8    6.1    9.3    9.4    9.3

Lattice type: C chosen          Volume:      1367.53

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.810    7.814   12.983   99.05  101.48  113.99 

Niggli form:     a.a =    60.990      b.b =    61.055      c.c =   168.561
                 b.c =   -15.953      a.c =   -20.187      a.b =   -24.811 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.082    MONOCLINIC C-lattice R(int) = 0.020 [  2302] Vol =   1367.5
Cell:   13.102   8.510  13.754   89.98  116.91   89.97    Volume:      1367.53
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [  1489] Vol =    683.8
Cell:    7.810   7.814  12.983   99.05  101.48  113.99    Volume:       683.77
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   3690   3664   3694   3695   5524   4920   4948   7385


N (int>3sigma) =      0   1588   1588      0   1631   1588   2212   2256   3344


Mean intensity =    0.0   16.1   16.2   -0.0   18.7   10.7   17.5   17.0   18.0


Mean int/sigma =    0.0    8.8    8.8   -0.1    9.2    5.8    9.3    9.4    9.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.002 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        92   120
 N I>3s   82     4
 <I>    32.9   0.0
 <I/s>  17.7   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     1781        13.102 8.510 13.754  89.98 116.91 89.97
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     1781        22.891 8.510 13.102  89.97 147.60 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     1810        13.754 8.510 22.891  90.01 149.31 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.020     2263        13.102 8.510 13.754  89.98 116.91 89.97
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.020     2263        22.891 8.510 13.102  89.97 147.60 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.020     2302        13.754 8.510 22.891  90.01 149.31 90.02

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.102206   8.510187  13.754185  89.9806 116.9121  89.9665
ZERR    4.00   0.000827   0.000534   0.000466   0.0101   0.0036   0.0051
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1888692-   165875      440      435      138    3.2    325818.16    43.03    0.014    0.015
    165575-    91502      413      408      138    3.0    124288.49    34.71    0.018    0.019
     91319-    53361      380      375      138    2.7     71713.08    29.43    0.022    0.024
     52951-    32113      380      378      138    2.7     41151.12    23.92    0.031    0.034
     32046-    19632      351      347      138    2.5     25352.59    19.72    0.036    0.038
     19567-    10904      361      359      138    2.6     14515.97    15.09    0.046    0.048
     10899-     5311      361      357      138    2.6      7567.72    10.91    0.062    0.065
      5308-     1965      391      389      138    2.8      3600.15     7.48    0.085    0.093
      1956-      257      398      394      138    2.9       970.75     3.26    0.178    0.195
       256-     -339      279      278      147    1.9        76.55     0.45    0.569    0.754
-------------------------------------------------------------------------------------------
   1888692-     -339     3754     3720     1389    2.7     68118.98    19.74    0.020    0.021
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.77      276      273      138             2.0    178081.74    32.41    0.014    0.015     0.021
1.76-1.41      499      497      138             3.6    116228.89    25.73    0.017    0.018     0.026
1.40-1.23      573      568      138             4.1     93760.80    21.93    0.019    0.022     0.029
1.23-1.11      564      559      138             4.1     55509.98    17.34    0.024    0.026     0.035
1.11-1.03      403      399      138             2.9     42658.83    15.54    0.023    0.025     0.039
1.03-0.97      304      301      138             2.2     46991.58    17.08    0.024    0.025     0.037
0.97-0.92      307      305      138             2.2     34308.50    15.76    0.023    0.026     0.040
0.92-0.87      326      323      138             2.3     28954.75    16.01    0.025    0.026     0.041
0.87-0.84      293      288      138             2.1     25549.18    16.41    0.029    0.029     0.039
0.84-0.79      209      207      147             1.4     21228.69    17.41    0.030    0.031     0.038
------------------------------------------------------------------------------------------------------
 inf-0.79     3754     3720     1389             2.7     68118.98    19.74    0.020    0.021     0.030
 inf-0.84     3571     3539     1253             2.8     70503.91    19.85    0.020    0.021     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.77      273      153      138   90.2      2.0    178081.74    49.90    0.014    0.014
1.76-1.41      497      141      138   97.9      3.6    116228.89    53.69    0.017    0.014
1.40-1.23      568      138      138  100.0      4.1     93760.80    47.28    0.019    0.015
1.23-1.11      559      138      138  100.0      4.1     55509.98    36.56    0.024    0.018
1.11-1.03      399      147      138   93.9      2.9     42658.83    28.34    0.023    0.023
1.03-0.97      301      142      138   97.2      2.2     46991.58    27.51    0.024    0.024
0.97-0.92      305      152      138   90.8      2.2     34308.50    25.19    0.023    0.026
0.92-0.87      323      145      138   95.2      2.3     28954.75    25.96    0.025    0.026
0.87-0.84      288      148      138   93.2      2.1     25549.18    25.51    0.029    0.025
0.84-0.79      207      241      147   61.0      1.4     21228.69    22.54    0.030    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     3720     1547     1389   89.8      2.7     68118.98    36.36    0.020    0.018
 inf-0.84     3539     1318     1253   95.1      2.8     70503.91    37.09    0.020    0.017
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.08797 8.50007 14.06745 90.05540 119.27472 89.93290
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:43:52 2024)
ID: 15908; threads 114; handles 6814; mem 847080.00 (6941100.00)kB; time: 12w 4d 20h 47m 0s

MEMORY INFO: Memory PF:20536.0, Ph:12201.0, V:6778.0;  
MEMORY INFO: Process info - Handles: 6815, Memory: PF:827.2,peak PF: 1472.8, WS: 622.7, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20538.0, Ph:12206.0, V:6780.0;  
MEMORY INFO: Process info - Handles: 6814, Memory: PF:829.0,peak PF: 1472.8, WS: 624.5, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:43:52 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000009    0.000012    0.000008 )
      -0.051560   -0.116815    0.048314   (  0.000006    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000009    0.000012    0.000008 )
     13.06178 (    0.00082 )     8.54340 (    0.00054 )    14.10224 (    0.00088 )
     89.93928 (    0.00507 )   119.45447 (    0.00650 )    89.58629 (    0.00510 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:43:52 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000009    0.000012    0.000008 )
      -0.051560   -0.116815    0.048314   (  0.000006    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000009    0.000012    0.000008 )
   M - matrix:
       0.018171    0.000004    0.008281   (  0.000002    0.000002    0.000001 )
       0.000004    0.032770   -0.000015   (  0.000002    0.000004    0.000002 )
       0.008281   -0.000015    0.015778   (  0.000001    0.000002    0.000002 )
    unit cell:
      13.0618(8)   8.5434(5) 14.1022(9)       
      89.939(5)  119.454(6)  89.586(5)  
      V = 1370.24(15) 
    unit cell:
      13.1040(11)   8.5039(4) 14.0635(11)       
      90.0        119.236(11) 90.0        
      V = 1367.53(17) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        34    |    1.154 ( 0.154)   |    0.801 ( 0.209)   |    0.546 ( 0.290)   |
  1.52- 1.38  |        34    |    1.118 ( 0.162)   |    0.756 ( 0.186)   |    0.559 ( 0.199)   |
  1.38- 1.27  |        34    |    1.084 ( 0.225)   |    0.750 ( 0.172)   |    0.622 ( 0.193)   |
  1.26- 1.19  |        34    |    1.095 ( 0.144)   |    0.768 ( 0.105)   |    0.583 ( 0.156)   |
  1.18- 1.10  |        34    |    1.166 ( 0.169)   |    0.869 ( 0.130)   |    0.547 ( 0.162)   |
  1.10- 1.05  |        34    |    1.162 ( 0.210)   |    0.908 ( 0.132)   |    0.620 ( 0.161)   |
  1.05- 0.96  |        34    |    1.133 ( 0.169)   |    1.066 ( 0.135)   |    0.628 ( 0.248)   |
  0.95- 0.91  |        34    |    1.099 ( 0.239)   |    1.143 ( 0.171)   |    0.744 ( 0.234)   |
  0.91- 0.85  |        34    |    1.145 ( 0.160)   |    1.156 ( 0.169)   |    0.881 ( 0.187)   |
  0.85- 0.81  |        29    |    1.209 ( 0.154)   |    1.076 ( 0.141)   |    0.984 ( 0.245)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       335    |    1.135 ( 0.185)   |    0.927 ( 0.223)   |    0.667 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.36  |        31    |    1.073 ( 0.139)   |    0.743 ( 0.136)   |    0.605 ( 0.279)   |
  1.35- 1.27  |        31    |    1.153 ( 0.239)   |    0.796 ( 0.179)   |    0.538 ( 0.249)   |
  1.27- 1.18  |        31    |    1.141 ( 0.230)   |    0.807 ( 0.162)   |    0.547 ( 0.187)   |
  1.17- 1.13  |        31    |    1.083 ( 0.233)   |    0.847 ( 0.158)   |    0.565 ( 0.239)   |
  1.13- 1.06  |        31    |    1.143 ( 0.167)   |    0.881 ( 0.111)   |    0.600 ( 0.170)   |
  1.06- 1.01  |        31    |    1.099 ( 0.224)   |    0.987 ( 0.154)   |    0.623 ( 0.150)   |
  1.00- 0.92  |        31    |    1.102 ( 0.160)   |    1.055 ( 0.176)   |    0.673 ( 0.169)   |
  0.92- 0.89  |        31    |    1.182 ( 0.279)   |    1.179 ( 0.181)   |    0.785 ( 0.198)   |
  0.89- 0.85  |        31    |    1.256 ( 0.185)   |    1.188 ( 0.196)   |    0.909 ( 0.206)   |
  0.84- 0.80  |        33    |    1.229 ( 0.260)   |    1.058 ( 0.252)   |    1.112 ( 0.496)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       312    |    1.147 ( 0.224)   |    0.955 ( 0.232)   |    0.698 ( 0.312)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 12 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=70, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_12_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=70, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=21, end=70,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_21.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_12_21.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_21.rpb
PROFFITPEAK info: 146 peaks in the peak location table
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.058078    0.089884    0.108450   (  0.000052    0.000129    0.000060 )
      -0.051885   -0.117122    0.048068   (  0.000070    0.000174    0.000081 )
       0.109837   -0.102824    0.040702   (  0.000054    0.000133    0.000062 )
   M - matrix:
       0.018129    0.000003    0.008275   (  0.000015    0.000022    0.000011 )
       0.000003    0.032370   -0.000067   (  0.000022    0.000054    0.000021 )
       0.008275   -0.000067    0.015729   (  0.000011    0.000021    0.000016 )
    unit cell:
      13.126(9)   8.563(6) 14.092(10)       
      89.80(6)  119.34(7)  90.10(6)   
      V = 1381(2) 
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.058078    0.089884    0.108450   (  0.000052    0.000129    0.000060 )
      -0.051885   -0.117122    0.048068   (  0.000070    0.000174    0.000081 )
       0.109837   -0.102824    0.040702   (  0.000054    0.000133    0.000062 )
   M - matrix:
       0.018129    0.000003    0.008275   (  0.000015    0.000022    0.000011 )
       0.000003    0.032370   -0.000067   (  0.000022    0.000054    0.000021 )
       0.008275   -0.000067    0.015729   (  0.000011    0.000021    0.000016 )
    unit cell:
      13.126(9)   8.563(6) 14.092(10)       
      89.80(6)  119.34(7)  90.10(6)   
      V = 1381(2) 
OTKP changes: 47 1 1 1 
   No constraint
   UB - matrix:
       0.058526    0.089530    0.109072   (  0.000043    0.000106    0.000049 )
      -0.052082   -0.118149    0.047977   (  0.000068    0.000169    0.000079 )
       0.109879   -0.104141    0.040112   (  0.000034    0.000084    0.000039 )
   M - matrix:
       0.018211   -0.000050    0.008292   (  0.000011    0.000017    0.000009 )
      -0.000050    0.032820   -0.000081   (  0.000017    0.000048    0.000018 )
       0.008292   -0.000081    0.015807   (  0.000009    0.000018    0.000014 )
   Constraint
   UB - matrix:
       0.058526    0.089530    0.109072   (  0.000043    0.000106    0.000049 )
      -0.052082   -0.118149    0.047977   (  0.000068    0.000169    0.000079 )
       0.109879   -0.104141    0.040112   (  0.000034    0.000084    0.000039 )
   M - matrix:
       0.018195    0.000000    0.008292   (  0.000010    0.000000    0.000014 )
       0.000000    0.032667    0.000000   (  0.000000    0.000048    0.000000 )
       0.008292    0.000000    0.015757   (  0.000014    0.000000    0.000020 )
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
    unit cell:
      13.085(8)   8.504(5) 14.045(9)       
      89.83(5)  119.26(6)  89.98(5)  
      V = 1363(1) 
    unit cell:
      13.077(7)   8.509(6) 14.053(13)       
      90.0      119.32(10) 90.0       
      V = 1363(2) 
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.058526    0.089530    0.109072   (  0.000043    0.000106    0.000049 )
      -0.052082   -0.118149    0.047977   (  0.000068    0.000169    0.000079 )
       0.109879   -0.104141    0.040112   (  0.000034    0.000084    0.000039 )
   M - matrix:
       0.018211   -0.000050    0.008292   (  0.000011    0.000017    0.000009 )
      -0.000050    0.032820   -0.000081   (  0.000017    0.000048    0.000018 )
       0.008292   -0.000081    0.015807   (  0.000009    0.000018    0.000014 )
    unit cell:
      13.085(8)   8.504(5) 14.045(9)       
      89.83(5)  119.26(6)  89.98(5)  
      V = 1363(1) 
OTKP changes: 47 1 1 1 
   No constraint
   UB - matrix:
       0.058527    0.089529    0.109073   (  0.000043    0.000106    0.000050 )
      -0.052082   -0.118151    0.047977   (  0.000068    0.000169    0.000079 )
       0.109879   -0.104143    0.040111   (  0.000034    0.000084    0.000039 )
   M - matrix:
       0.018211   -0.000050    0.008292   (  0.000011    0.000017    0.000009 )
      -0.000050    0.032821   -0.000081   (  0.000017    0.000048    0.000018 )
       0.008292   -0.000081    0.015808   (  0.000009    0.000018    0.000014 )
   Constraint
   UB - matrix:
       0.058527    0.089529    0.109073   (  0.000043    0.000106    0.000050 )
      -0.052082   -0.118151    0.047977   (  0.000068    0.000169    0.000079 )
       0.109879   -0.104143    0.040111   (  0.000034    0.000084    0.000039 )
   M - matrix:
       0.018196    0.000000    0.008292   (  0.000010    0.000000    0.000014 )
       0.000000    0.032667    0.000000   (  0.000000    0.000048    0.000000 )
       0.008292    0.000000    0.015757   (  0.000014    0.000000    0.000020 )
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
    unit cell:
      13.085(8)   8.504(5) 14.045(9)       
      89.83(5)  119.26(6)  89.98(5)  
      V = 1363(1) 
    unit cell:
      13.077(7)   8.509(6) 14.053(13)       
      90.0      119.32(10) 90.0       
      V = 1363(2) 
82 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.713)
HKL list info: 679 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -45.32 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=70, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_12_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=70, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=21, end=70,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_21.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_12_21.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_21.rpb
16 of 128 peaks identified as outliers and rejected
112 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
112 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12.tabbin file
112 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 1.56  |        11    |    1.048 ( 0.175)   |    0.743 ( 0.212)   |    0.660 ( 0.189)   |
  1.50- 1.39  |        11    |    1.072 ( 0.136)   |    0.684 ( 0.142)   |    0.586 ( 0.238)   |
  1.39- 1.28  |        11    |    1.180 ( 0.152)   |    0.834 ( 0.167)   |    0.576 ( 0.256)   |
  1.27- 1.14  |        11    |    1.088 ( 0.154)   |    0.845 ( 0.104)   |    0.615 ( 0.208)   |
  1.14- 1.08  |        11    |    1.133 ( 0.131)   |    0.878 ( 0.176)   |    0.670 ( 0.094)   |
  1.07- 0.98  |        11    |    1.109 ( 0.245)   |    0.986 ( 0.100)   |    0.632 ( 0.163)   |
  0.98- 0.93  |        11    |    1.206 ( 0.148)   |    1.097 ( 0.102)   |    0.783 ( 0.144)   |
  0.93- 0.90  |        11    |    1.039 ( 0.278)   |    1.072 ( 0.220)   |    0.702 ( 0.150)   |
  0.90- 0.88  |        11    |    1.217 ( 0.103)   |    1.083 ( 0.194)   |    0.943 ( 0.185)   |
  0.87- 0.83  |        13    |    1.117 ( 0.175)   |    1.096 ( 0.274)   |    0.940 ( 0.275)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 0.83  |       112    |    1.121 ( 0.187)   |    0.935 ( 0.233)   |    0.715 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
   UB - matrix:
       0.058538    0.089723    0.108981   (  0.000015    0.000033    0.000018 )
      -0.051972   -0.117993    0.047975   (  0.000015    0.000032    0.000017 )
       0.109906   -0.104046    0.040022   (  0.000017    0.000037    0.000020 )
   M - matrix:
       0.018207   -0.000051    0.008285   (  0.000004    0.000006    0.000003 )
      -0.000051    0.032798   -0.000047   (  0.000006    0.000012    0.000005 )
       0.008285   -0.000047    0.015780   (  0.000003    0.000005    0.000004 )
    unit cell:
      13.087(2)    8.5066(14) 14.057(2)        
      89.932(13) 119.260(17)  89.930(14) 
      V = 1365.3(4) 
OTKP changes: 112 1 1 1 
   No constraint
   UB - matrix:
       0.058684    0.089431    0.109287   (  0.000014    0.000032    0.000017 )
      -0.052171   -0.118200    0.047839   (  0.000012    0.000028    0.000015 )
       0.109933   -0.104339    0.040070   (  0.000012    0.000026    0.000014 )
   M - matrix:
       0.018251   -0.000055    0.008323   (  0.000003    0.000004    0.000003 )
      -0.000055    0.032856   -0.000062   (  0.000004    0.000010    0.000005 )
       0.008323   -0.000062    0.015838   (  0.000003    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058684    0.089431    0.109287   (  0.000014    0.000032    0.000017 )
      -0.052171   -0.118200    0.047839   (  0.000012    0.000028    0.000015 )
       0.109933   -0.104339    0.040070   (  0.000012    0.000026    0.000014 )
   M - matrix:
       0.018234    0.000000    0.008310   (  0.000003    0.000000    0.000004 )
       0.000000    0.032707    0.000000   (  0.000000    0.000011    0.000000 )
       0.008310    0.000000    0.015809   (  0.000004    0.000000    0.000007 )
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
    unit cell:
      13.0775(17)   8.4991(12) 14.039(2)        
      89.895(12)  119.309(14)  89.938(11) 
      V = 1360.6(3) 
    unit cell:
      13.067(2)   8.5082(14) 14.034(4)       
      90.0      119.30(3)    90.0      
      V = 1360.6(5) 

*** 3D peak analysis started - run 12 (2nd cycle) ***
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.677)
HKL list info: 678 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058684    0.089431    0.109287   (  0.000014    0.000032    0.000017 )
      -0.052171   -0.118200    0.047839   (  0.000012    0.000028    0.000015 )
       0.109933   -0.104339    0.040070   (  0.000012    0.000026    0.000014 )
   M - matrix:
       0.018251   -0.000055    0.008323   (  0.000003    0.000004    0.000003 )
      -0.000055    0.032856   -0.000062   (  0.000004    0.000010    0.000005 )
       0.008323   -0.000062    0.015838   (  0.000003    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058684    0.089431    0.109287   (  0.000014    0.000032    0.000017 )
      -0.052171   -0.118200    0.047839   (  0.000012    0.000028    0.000015 )
       0.109933   -0.104339    0.040070   (  0.000012    0.000026    0.000014 )
   M - matrix:
       0.018234    0.000000    0.008310   (  0.000003    0.000000    0.000004 )
       0.000000    0.032707    0.000000   (  0.000000    0.000011    0.000000 )
       0.008310    0.000000    0.015809   (  0.000004    0.000000    0.000007 )
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
    unit cell:
      13.0775(17)   8.4991(12) 14.039(2)        
      89.895(12)  119.309(14)  89.938(11) 
      V = 1360.6(3) 
    unit cell:
      13.067(2)   8.5082(14) 14.034(4)       
      90.0      119.30(3)    90.0      
      V = 1360.6(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -45.32 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=70, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_12_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=70, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=21, end=70,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_21.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_12_21.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_21.rpb
22 of 128 peaks identified as outliers and rejected
106 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
106 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12.tabbin file
106 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 1.50  |        11    |    1.019 ( 0.059)   |    0.663 ( 0.086)   |    0.669 ( 0.218)   |
  1.49- 1.37  |        11    |    1.106 ( 0.184)   |    0.740 ( 0.152)   |    0.601 ( 0.209)   |
  1.35- 1.26  |        11    |    1.144 ( 0.080)   |    0.821 ( 0.136)   |    0.458 ( 0.196)   |
  1.24- 1.14  |        11    |    1.169 ( 0.152)   |    0.881 ( 0.179)   |    0.572 ( 0.155)   |
  1.13- 1.07  |        11    |    1.119 ( 0.106)   |    0.859 ( 0.072)   |    0.744 ( 0.309)   |
  1.06- 0.97  |        11    |    1.140 ( 0.221)   |    0.979 ( 0.107)   |    0.618 ( 0.087)   |
  0.97- 0.93  |        11    |    1.182 ( 0.168)   |    1.107 ( 0.129)   |    0.712 ( 0.141)   |
  0.93- 0.89  |        11    |    1.162 ( 0.251)   |    1.083 ( 0.212)   |    0.739 ( 0.142)   |
  0.89- 0.86  |        11    |    1.207 ( 0.153)   |    1.077 ( 0.181)   |    0.932 ( 0.135)   |
  0.85- 0.83  |         7    |    1.109 ( 0.200)   |    0.926 ( 0.271)   |    0.839 ( 0.270)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 0.83  |       106    |    1.137 ( 0.174)   |    0.913 ( 0.214)   |    0.683 ( 0.232)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 13 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=61, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=61, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=12, end=61,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_12.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_12.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_12.rpb
PROFFITPEAK info: 147 peaks in the peak location table
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
   UB - matrix:
       0.058212    0.090530    0.108568   (  0.000092    0.000181    0.000117 )
      -0.051273   -0.117301    0.048034   (  0.000084    0.000166    0.000108 )
       0.110309   -0.102660    0.040228   (  0.000075    0.000148    0.000096 )
   M - matrix:
       0.018186   -0.000040    0.008295   (  0.000021    0.000026    0.000018 )
      -0.000040    0.032494    0.000064   (  0.000026    0.000059    0.000029 )
       0.008295    0.000064    0.015713   (  0.000018    0.000029    0.000029 )
    unit cell:
      13.111(11)   8.546(8) 14.105(14)       
      90.24(7)   119.39(9)  89.80(7)   
      V = 1377(2) 
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
   UB - matrix:
       0.058212    0.090530    0.108568   (  0.000092    0.000181    0.000117 )
      -0.051273   -0.117301    0.048034   (  0.000084    0.000166    0.000108 )
       0.110309   -0.102660    0.040228   (  0.000075    0.000148    0.000096 )
   M - matrix:
       0.018186   -0.000040    0.008295   (  0.000021    0.000026    0.000018 )
      -0.000040    0.032494    0.000064   (  0.000026    0.000059    0.000029 )
       0.008295    0.000064    0.015713   (  0.000018    0.000029    0.000029 )
    unit cell:
      13.111(11)   8.546(8) 14.105(14)       
      90.24(7)   119.39(9)  89.80(7)   
      V = 1377(2) 
OTKP changes: 33 1 1 1 
   No constraint
   UB - matrix:
       0.058665    0.090284    0.109345   (  0.000085    0.000168    0.000109 )
      -0.052381   -0.117565    0.047678   (  0.000051    0.000100    0.000065 )
       0.110219   -0.104188    0.040706   (  0.000061    0.000120    0.000078 )
   M - matrix:
       0.018334   -0.000029    0.008404   (  0.000018    0.000021    0.000015 )
      -0.000029    0.032828    0.000026   (  0.000021    0.000046    0.000025 )
       0.008404    0.000026    0.015887   (  0.000015    0.000025    0.000025 )
   Constraint
   UB - matrix:
       0.058665    0.090284    0.109345   (  0.000085    0.000168    0.000109 )
      -0.052381   -0.117565    0.047678   (  0.000051    0.000100    0.000065 )
       0.110219   -0.104188    0.040706   (  0.000061    0.000120    0.000078 )
   M - matrix:
       0.018264    0.000000    0.008327   (  0.000036    0.000000    0.000046 )
       0.000000    0.033057    0.000000   (  0.000000    0.000147    0.000000 )
       0.008327    0.000000    0.015799   (  0.000046    0.000000    0.000059 )
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
    unit cell:
      13.073(8)   8.503(6) 14.043(11)       
      90.11(6)  119.50(7)  89.89(5)   
      V = 1359(2) 
    unit cell:
      13.08(2)   8.474(19) 14.06(4)       
      90.0     119.4(3)    90.0     
      V = 1359(5) 
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
   UB - matrix:
       0.058665    0.090284    0.109345   (  0.000085    0.000168    0.000109 )
      -0.052381   -0.117565    0.047678   (  0.000051    0.000100    0.000065 )
       0.110219   -0.104188    0.040706   (  0.000061    0.000120    0.000078 )
   M - matrix:
       0.018334   -0.000029    0.008404   (  0.000018    0.000021    0.000015 )
      -0.000029    0.032828    0.000026   (  0.000021    0.000046    0.000025 )
       0.008404    0.000026    0.015887   (  0.000015    0.000025    0.000025 )
    unit cell:
      13.073(8)   8.503(6) 14.043(11)       
      90.11(6)  119.50(7)  89.89(5)   
      V = 1359(2) 
OTKP changes: 33 1 1 1 
   No constraint
   UB - matrix:
       0.058665    0.090284    0.109346   (  0.000085    0.000168    0.000109 )
      -0.052382   -0.117565    0.047677   (  0.000050    0.000100    0.000065 )
       0.110220   -0.104191    0.040707   (  0.000061    0.000120    0.000078 )
   M - matrix:
       0.018334   -0.000029    0.008404   (  0.000018    0.000021    0.000015 )
      -0.000029    0.032828    0.000026   (  0.000021    0.000046    0.000025 )
       0.008404    0.000026    0.015887   (  0.000015    0.000025    0.000026 )
   Constraint
   UB - matrix:
       0.058665    0.090284    0.109346   (  0.000085    0.000168    0.000109 )
      -0.052382   -0.117565    0.047677   (  0.000050    0.000100    0.000065 )
       0.110220   -0.104191    0.040707   (  0.000061    0.000120    0.000078 )
   M - matrix:
       0.018264    0.000000    0.008327   (  0.000036    0.000000    0.000047 )
       0.000000    0.033058    0.000000   (  0.000000    0.000147    0.000000 )
       0.008327    0.000000    0.015799   (  0.000047    0.000000    0.000059 )
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
    unit cell:
      13.072(8)   8.503(6) 14.043(11)       
      90.11(6)  119.50(7)  89.89(5)   
      V = 1359(2) 
    unit cell:
      13.08(2)   8.474(19) 14.06(4)       
      90.0     119.4(3)    90.0     
      V = 1359(5) 
73 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"
Run 13 Omega scan: (26.000 - 56.500,61 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.700)
HKL list info: 620 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=61, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=61, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=12, end=61,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_12.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_12.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_12.rpb
14 of 119 peaks identified as outliers and rejected
105 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
105 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13.tabbin file
105 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        11    |    1.115 ( 0.211)   |    0.742 ( 0.156)   |    0.507 ( 0.250)   |
  1.52- 1.42  |        11    |    1.192 ( 0.243)   |    0.719 ( 0.142)   |    0.535 ( 0.258)   |
  1.40- 1.25  |        11    |    1.105 ( 0.156)   |    0.707 ( 0.089)   |    0.625 ( 0.171)   |
  1.25- 1.17  |        11    |    1.203 ( 0.126)   |    0.901 ( 0.185)   |    0.611 ( 0.216)   |
  1.17- 1.08  |        11    |    1.149 ( 0.230)   |    0.900 ( 0.151)   |    0.681 ( 0.182)   |
  1.08- 0.99  |        11    |    1.067 ( 0.174)   |    1.113 ( 0.172)   |    0.651 ( 0.141)   |
  0.99- 0.92  |        11    |    1.036 ( 0.114)   |    1.150 ( 0.121)   |    0.680 ( 0.159)   |
  0.92- 0.89  |        11    |    1.097 ( 0.153)   |    1.186 ( 0.186)   |    0.834 ( 0.200)   |
  0.89- 0.86  |        11    |    1.233 ( 0.110)   |    1.297 ( 0.178)   |    0.878 ( 0.237)   |
  0.84- 0.81  |         6    |    1.163 ( 0.123)   |    1.254 ( 0.283)   |    0.877 ( 0.320)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       105    |    1.135 ( 0.183)   |    0.985 ( 0.272)   |    0.679 ( 0.246)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
UB fit with 105 obs out of 105 (total:105,skipped:0) (100.00%)
   UB - matrix:
       0.058524    0.090063    0.109097   (  0.000026    0.000049    0.000034 )
      -0.052336   -0.117763    0.047739   (  0.000017    0.000031    0.000021 )
       0.109977   -0.104081    0.040382   (  0.000024    0.000045    0.000031 )
   M - matrix:
       0.018259   -0.000012    0.008327   (  0.000006    0.000007    0.000005 )
      -0.000012    0.032812    0.000001   (  0.000007    0.000015    0.000008 )
       0.008327    0.000001    0.015812   (  0.000005    0.000008    0.000008 )
    unit cell:
      13.079(3)    8.5047(19) 14.055(3)        
      90.018(19) 119.35(2)    89.966(18) 
      V = 1362.8(5) 
OTKP changes: 105 1 1 1 
   No constraint
   UB - matrix:
       0.058462    0.090016    0.109139   (  0.000025    0.000046    0.000032 )
      -0.052456   -0.117736    0.047653   (  0.000014    0.000025    0.000017 )
       0.110116   -0.104168    0.040529   (  0.000025    0.000047    0.000032 )
   M - matrix:
       0.018295   -0.000032    0.008344   (  0.000006    0.000007    0.000005 )
      -0.000032    0.032816   -0.000008   (  0.000007    0.000014    0.000007 )
       0.008344   -0.000008    0.015825   (  0.000005    0.000007    0.000008 )
   Constraint
   UB - matrix:
       0.058462    0.090016    0.109139   (  0.000025    0.000046    0.000032 )
      -0.052456   -0.117736    0.047653   (  0.000014    0.000025    0.000017 )
       0.110116   -0.104168    0.040529   (  0.000025    0.000047    0.000032 )
   M - matrix:
       0.018313    0.000000    0.008370   (  0.000014    0.000000    0.000017 )
       0.000000    0.032718    0.000000   (  0.000000    0.000052    0.000000 )
       0.008370    0.000000    0.015861   (  0.000017    0.000000    0.000022 )
UB fit with 105 obs out of 105 (total:105,skipped:0) (100.00%)
    unit cell:
      13.069(3)    8.5043(19) 14.052(3)        
      90.019(18) 119.36(2)    89.925(17) 
      V = 1361.1(5) 
    unit cell:
      13.068(9)   8.516(7) 14.041(14)       
      90.0      119.42(12) 90.0       
      V = 1361(2) 

*** 3D peak analysis started - run 13 (2nd cycle) ***
Run 13 Omega scan: (26.000 - 56.500,61 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.700)
HKL list info: 621 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058462    0.090016    0.109139   (  0.000025    0.000046    0.000032 )
      -0.052456   -0.117736    0.047653   (  0.000014    0.000025    0.000017 )
       0.110116   -0.104168    0.040529   (  0.000025    0.000047    0.000032 )
   M - matrix:
       0.018295   -0.000032    0.008344   (  0.000006    0.000007    0.000005 )
      -0.000032    0.032816   -0.000008   (  0.000007    0.000014    0.000007 )
       0.008344   -0.000008    0.015825   (  0.000005    0.000007    0.000008 )
   Constraint
   UB - matrix:
       0.058462    0.090016    0.109139   (  0.000025    0.000046    0.000032 )
      -0.052456   -0.117736    0.047653   (  0.000014    0.000025    0.000017 )
       0.110116   -0.104168    0.040529   (  0.000025    0.000047    0.000032 )
   M - matrix:
       0.018313    0.000000    0.008370   (  0.000014    0.000000    0.000017 )
       0.000000    0.032718    0.000000   (  0.000000    0.000052    0.000000 )
       0.008370    0.000000    0.015861   (  0.000017    0.000000    0.000022 )
UB fit with 105 obs out of 105 (total:105,skipped:0) (100.00%)
    unit cell:
      13.069(3)    8.5043(19) 14.052(3)        
      90.019(18) 119.36(2)    89.925(17) 
      V = 1361.1(5) 
    unit cell:
      13.068(9)   8.516(7) 14.041(14)       
      90.0      119.42(12) 90.0       
      V = 1361(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 105 obs out of 105 (total:105,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=61, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=61, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=12, end=61,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_12.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_12.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_12.rpb
15 of 119 peaks identified as outliers and rejected
104 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
104 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13.tabbin file
104 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        10    |    1.117 ( 0.233)   |    0.727 ( 0.202)   |    0.579 ( 0.248)   |
  1.52- 1.42  |        10    |    1.138 ( 0.166)   |    0.645 ( 0.131)   |    0.682 ( 0.342)   |
  1.41- 1.25  |        10    |    1.074 ( 0.161)   |    0.731 ( 0.126)   |    0.527 ( 0.160)   |
  1.25- 1.18  |        10    |    1.206 ( 0.126)   |    0.839 ( 0.106)   |    0.576 ( 0.119)   |
  1.18- 1.12  |        10    |    1.155 ( 0.243)   |    0.899 ( 0.161)   |    0.720 ( 0.199)   |
  1.12- 1.05  |        10    |    1.087 ( 0.119)   |    0.906 ( 0.121)   |    0.642 ( 0.116)   |
  1.05- 0.97  |        10    |    1.053 ( 0.136)   |    1.159 ( 0.226)   |    0.688 ( 0.178)   |
  0.97- 0.92  |        10    |    1.093 ( 0.227)   |    1.152 ( 0.104)   |    0.657 ( 0.116)   |
  0.92- 0.88  |        10    |    1.114 ( 0.176)   |    1.151 ( 0.167)   |    0.861 ( 0.133)   |
  0.88- 0.81  |        14    |    1.179 ( 0.120)   |    1.275 ( 0.134)   |    0.988 ( 0.195)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       104    |    1.124 ( 0.181)   |    0.961 ( 0.263)   |    0.703 ( 0.239)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.3  |       274    |    1.106 ( 0.169)   |    0.972 ( 0.240)   |    0.699 ( 0.264)   |
 10.3-13.0  |       274    |    1.106 ( 0.181)   |    0.975 ( 0.224)   |    0.674 ( 0.268)   |
 13.0-16.5  |       274    |    1.123 ( 0.170)   |    0.966 ( 0.224)   |    0.677 ( 0.293)   |
 16.5-19.6  |       274    |    1.099 ( 0.179)   |    0.958 ( 0.245)   |    0.710 ( 0.316)   |
 19.7-22.2  |       274    |    1.128 ( 0.181)   |    0.917 ( 0.221)   |    0.658 ( 0.256)   |
 22.2-24.6  |       274    |    1.124 ( 0.191)   |    0.932 ( 0.216)   |    0.651 ( 0.272)   |
 24.6-28.0  |       274    |    1.135 ( 0.184)   |    0.902 ( 0.200)   |    0.641 ( 0.269)   |
 28.1-32.2  |       274    |    1.144 ( 0.224)   |    0.882 ( 0.211)   |    0.648 ( 0.234)   |
 32.2-35.2  |       274    |    1.125 ( 0.214)   |    0.843 ( 0.205)   |    0.627 ( 0.223)   |
 35.3-44.0  |       270    |    1.154 ( 0.215)   |    0.811 ( 0.203)   |    0.572 ( 0.189)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      2736    |    1.124 ( 0.193)   |    0.916 ( 0.226)   |    0.656 ( 0.263)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0012 b=0.97
 e2 dimension: a=-0.0056 b=1.13
 e3 dimension: a=-0.0050 b=1.11

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        55 lp-corr:       102
Maximum peak integral for reflections I/sig<=    100 - raw:      9040 lp-corr:      9642
Maximum peak integral for reflections I/sig<=  10000 - raw:     10630 lp-corr:     11977
PROFFITPEAK - Finished at Mon Feb 19 09:43:59 2024
PROFFITMAIN - Started at Mon Feb 19 09:43:59 2024
OTKP changes: 2714 5 8 7 
OTKP changes: 2714 5 8 7 
   No constraint
   UB - matrix:
       0.058645    0.090051    0.108880   (  0.000005    0.000008    0.000005 )
      -0.051858   -0.117664    0.048160   (  0.000005    0.000007    0.000004 )
       0.109821   -0.103734    0.040027   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.018189   -0.000009    0.008284   (  0.000002    0.000001    0.000001 )
      -0.000009    0.032715   -0.000014   (  0.000001    0.000003    0.000001 )
       0.008284   -0.000014    0.015776   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.058645    0.090051    0.108880   (  0.000005    0.000008    0.000005 )
      -0.051858   -0.117664    0.048160   (  0.000005    0.000007    0.000004 )
       0.109821   -0.103734    0.040027   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.018186    0.000000    0.008270   (  0.000001    0.000000    0.000001 )
       0.000000    0.032732    0.000000   (  0.000000    0.000002    0.000000 )
       0.008270    0.000000    0.015756   (  0.000001    0.000000    0.000001 )
UB fit with 2736 obs out of 2736 (total:2736,skipped:0) (100.00%)
    unit cell:
      13.0953(6)   8.5174(4) 14.0610(6)       
      89.971(4)  119.275(5)  89.995(4)  
      V = 1368.04(11) 
    unit cell:
      13.0921(6)   8.5147(3) 14.0651(6)       
      90.0       119.246(6)  90.0       
      V = 1368.04(10) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed

*** 3D integration started - run 12 (iprocessrunproffitmain) ***

Discarded reflections (start of 12, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -45.32 ph=    -60.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
       0.058626    0.089688    0.108995   (  0.000015    0.000036    0.000019 )
      -0.051910   -0.118017    0.047998   (  0.000016    0.000036    0.000019 )
       0.109837   -0.104065    0.039900   (  0.000018    0.000042    0.000022 )
   M - matrix:
       0.018196   -0.000046    0.008281   (  0.000005    0.000006    0.000003 )
      -0.000046    0.032802   -0.000041   (  0.000006    0.000014    0.000006 )
       0.008281   -0.000041    0.015776   (  0.000003    0.000006    0.000005 )
    unit cell:
      13.091(2)    8.5062(16) 14.059(2)        
      89.941(15) 119.259(19)  89.935(15) 
      V = 1365.8(4) 
OTKP changes: 106 1 1 1 
   No constraint
   UB - matrix:
       0.058702    0.089436    0.109326   (  0.000015    0.000034    0.000018 )
      -0.052196   -0.118227    0.047832   (  0.000014    0.000031    0.000017 )
       0.109923   -0.104382    0.040065   (  0.000012    0.000029    0.000015 )
   M - matrix:
       0.018253   -0.000053    0.008325   (  0.000004    0.000005    0.000003 )
      -0.000053    0.032872   -0.000059   (  0.000005    0.000011    0.000005 )
       0.008325   -0.000059    0.015845   (  0.000003    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058702    0.089436    0.109326   (  0.000015    0.000034    0.000018 )
      -0.052196   -0.118227    0.047832   (  0.000014    0.000031    0.000017 )
       0.109923   -0.104382    0.040065   (  0.000012    0.000029    0.000015 )
   M - matrix:
       0.018238    0.000000    0.008314   (  0.000003    0.000000    0.000004 )
       0.000000    0.032733    0.000000   (  0.000000    0.000011    0.000000 )
       0.008314    0.000000    0.015816   (  0.000004    0.000000    0.000007 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      13.0766(19)   8.4970(13) 14.035(2)        
      89.899(13)  119.309(16)  89.942(12) 
      V = 1359.9(3) 
    unit cell:
      13.067(2)   8.5052(14) 14.032(4)       
      90.0      119.31(3)    90.0      
      V = 1359.9(5) 
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
HKL list info: 641 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058702    0.089436    0.109326   (  0.000015    0.000034    0.000018 )
      -0.052196   -0.118227    0.047832   (  0.000014    0.000031    0.000017 )
       0.109923   -0.104382    0.040065   (  0.000012    0.000029    0.000015 )
   M - matrix:
       0.018253   -0.000053    0.008325   (  0.000004    0.000005    0.000003 )
      -0.000053    0.032872   -0.000059   (  0.000005    0.000011    0.000005 )
       0.008325   -0.000059    0.015845   (  0.000003    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058702    0.089436    0.109326   (  0.000015    0.000034    0.000018 )
      -0.052196   -0.118227    0.047832   (  0.000014    0.000031    0.000017 )
       0.109923   -0.104382    0.040065   (  0.000012    0.000029    0.000015 )
   M - matrix:
       0.018238    0.000000    0.008314   (  0.000003    0.000000    0.000004 )
       0.000000    0.032733    0.000000   (  0.000000    0.000011    0.000000 )
       0.008314    0.000000    0.015816   (  0.000004    0.000000    0.000007 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      13.0766(19)   8.4970(13) 14.035(2)        
      89.899(13)  119.309(16)  89.942(12) 
      V = 1359.9(3) 
    unit cell:
      13.067(2)   8.5052(14) 14.032(4)       
      90.0      119.31(3)    90.0      
      V = 1359.9(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 12) *******
   No constraint
   UB - matrix:
       0.135105   -0.000393    0.061620   (  0.000011    0.000025    0.000013 )
       0.000001    0.181307   -0.000194   (  0.000012    0.000028    0.000015 )
       0.000001   -0.000002    0.109766   (  0.000017    0.000040    0.000021 )
   M - matrix:
       0.018253   -0.000053    0.008325   (  0.000003    0.000004    0.000003 )
      -0.000053    0.032872   -0.000060   (  0.000004    0.000010    0.000005 )
       0.008325   -0.000060    0.015846   (  0.000003    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.135105   -0.000393    0.061620   (  0.000011    0.000025    0.000013 )
       0.000001    0.181307   -0.000194   (  0.000012    0.000028    0.000015 )
       0.000001   -0.000002    0.109766   (  0.000017    0.000040    0.000021 )
   M - matrix:
       0.018238    0.000000    0.008314   (  0.000003    0.000000    0.000004 )
       0.000000    0.032733    0.000000   (  0.000000    0.000011    0.000000 )
       0.008314    0.000000    0.015816   (  0.000004    0.000000    0.000007 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      13.0766(14)   8.4970(13) 14.035(3)        
      89.898(15)  119.309(16)  89.942(11) 
      V = 1359.8(4) 
    unit cell:
      13.067(2)   8.5052(14) 14.032(4)       
      90.0      119.31(3)    90.0      
      V = 1359.8(5) 
*** End best per run unit cell (run 12) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -45.32 ph=    -60.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=70, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_12_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=70, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=21, end=70,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_21.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_12_21.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_12_21.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 12: 9 0
Discarded reflections (end of 12, iprocessrunproffitmain):
 9 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 12 ***


*** 3D integration started - run 13 (iprocessrunproffitmain) ***

Discarded reflections (start of 13, iprocessrunproffitmain):
 9 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
   UB - matrix:
       0.058570    0.089939    0.109017   (  0.000031    0.000059    0.000040 )
      -0.052096   -0.117667    0.047868   (  0.000022    0.000042    0.000028 )
       0.109819   -0.104070    0.040156   (  0.000023    0.000044    0.000030 )
   M - matrix:
       0.018205   -0.000031    0.008301   (  0.000007    0.000008    0.000006 )
      -0.000031    0.032765   -0.000007   (  0.000008    0.000017    0.000009 )
       0.008301   -0.000007    0.015789   (  0.000006    0.000009    0.000009 )
    unit cell:
      13.095(3)   8.511(2) 14.061(4)       
      90.02(2)  119.32(3)  89.93(2)  
      V = 1366.4(6) 
OTKP changes: 104 1 1 1 
   No constraint
   UB - matrix:
       0.058470    0.089973    0.109192   (  0.000027    0.000050    0.000034 )
      -0.052504   -0.117734    0.047632   (  0.000014    0.000026    0.000018 )
       0.110147   -0.104197    0.040572   (  0.000024    0.000046    0.000031 )
   M - matrix:
       0.018308   -0.000035    0.008353   (  0.000006    0.000007    0.000005 )
      -0.000035    0.032813   -0.000011   (  0.000007    0.000015    0.000008 )
       0.008353   -0.000011    0.015838   (  0.000005    0.000008    0.000008 )
   Constraint
   UB - matrix:
       0.058470    0.089973    0.109192   (  0.000027    0.000050    0.000034 )
      -0.052504   -0.117734    0.047632   (  0.000014    0.000026    0.000018 )
       0.110147   -0.104197    0.040572   (  0.000024    0.000046    0.000031 )
   M - matrix:
       0.018319    0.000000    0.008372   (  0.000013    0.000000    0.000017 )
       0.000000    0.032748    0.000000   (  0.000000    0.000050    0.000000 )
       0.008372    0.000000    0.015867   (  0.000017    0.000000    0.000021 )
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.066(3)    8.5046(19) 14.047(3)        
      90.014(19) 119.37(2)    89.923(17) 
      V = 1360.2(5) 
    unit cell:
      13.066(9)   8.513(7) 14.039(14)       
      90.0      119.41(11) 90.0       
      V = 1360(2) 
Run 13 Omega scan: (26.000 - 56.500,61 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.693)
HKL list info: 587 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058470    0.089973    0.109192   (  0.000027    0.000050    0.000034 )
      -0.052504   -0.117734    0.047632   (  0.000014    0.000026    0.000018 )
       0.110147   -0.104197    0.040572   (  0.000024    0.000046    0.000031 )
   M - matrix:
       0.018308   -0.000035    0.008353   (  0.000006    0.000007    0.000005 )
      -0.000035    0.032813   -0.000011   (  0.000007    0.000015    0.000008 )
       0.008353   -0.000011    0.015838   (  0.000005    0.000008    0.000008 )
   Constraint
   UB - matrix:
       0.058470    0.089973    0.109192   (  0.000027    0.000050    0.000034 )
      -0.052504   -0.117734    0.047632   (  0.000014    0.000026    0.000018 )
       0.110147   -0.104197    0.040572   (  0.000024    0.000046    0.000031 )
   M - matrix:
       0.018319    0.000000    0.008372   (  0.000013    0.000000    0.000017 )
       0.000000    0.032748    0.000000   (  0.000000    0.000050    0.000000 )
       0.008372    0.000000    0.015867   (  0.000017    0.000000    0.000021 )
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.066(3)    8.5046(19) 14.047(3)        
      90.014(19) 119.37(2)    89.923(17) 
      V = 1360.2(5) 
    unit cell:
      13.066(9)   8.513(7) 14.039(14)       
      90.0      119.41(11) 90.0       
      V = 1360(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 13) *******
   No constraint
   UB - matrix:
       0.058470    0.089973    0.109192   (  0.000027    0.000050    0.000034 )
      -0.052504   -0.117734    0.047632   (  0.000014    0.000026    0.000018 )
       0.110147   -0.104197    0.040572   (  0.000024    0.000046    0.000031 )
   M - matrix:
       0.018308   -0.000035    0.008353   (  0.000006    0.000007    0.000005 )
      -0.000035    0.032813   -0.000011   (  0.000007    0.000015    0.000008 )
       0.008353   -0.000011    0.015838   (  0.000005    0.000008    0.000008 )
   Constraint
   UB - matrix:
       0.058470    0.089973    0.109192   (  0.000027    0.000050    0.000034 )
      -0.052504   -0.117734    0.047632   (  0.000014    0.000026    0.000018 )
       0.110147   -0.104197    0.040572   (  0.000024    0.000046    0.000031 )
   M - matrix:
       0.018319    0.000000    0.008372   (  0.000013    0.000000    0.000017 )
       0.000000    0.032748    0.000000   (  0.000000    0.000050    0.000000 )
       0.008372    0.000000    0.015867   (  0.000017    0.000000    0.000021 )
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.066(3)    8.5046(19) 14.047(3)        
      90.014(19) 119.37(2)    89.923(17) 
      V = 1360.2(5) 
    unit cell:
      13.066(9)   8.513(7) 14.039(14)       
      90.0      119.41(11) 90.0       
      V = 1360(2) 
*** End best per run unit cell (run 13) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -75.32 ph=   -116.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=61, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=61, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=12, end=61,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_12.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_12.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_12.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 13: 8 0
Discarded reflections (end of 13, iprocessrunproffitmain):
 17 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 13 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058533    0.090003    0.108947   (  0.000008    0.000012    0.000008 )
      -0.051953   -0.117978    0.048030   (  0.000006    0.000008    0.000005 )
       0.109770   -0.103731    0.040045   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018175    0.000011    0.008277   (  0.000002    0.000002    0.000001 )
       0.000011    0.032779   -0.000015   (  0.000002    0.000004    0.000002 )
       0.008277   -0.000015    0.015780   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058533    0.090003    0.108947   (  0.000008    0.000012    0.000008 )
      -0.051953   -0.117978    0.048030   (  0.000006    0.000008    0.000005 )
       0.109770   -0.103731    0.040045   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018168    0.000000    0.008262   (  0.000002    0.000000    0.000001 )
       0.000000    0.032805    0.000000   (  0.000000    0.000004    0.000000 )
       0.008262    0.000000    0.015757   (  0.000001    0.000000    0.000002 )
UB fit with 2736 obs out of 2736 (total:2736,skipped:0) (100.00%)
    unit cell:
      13.0987(8)   8.5090(5) 14.0575(9)       
      89.942(5)  119.260(6)  90.051(5)  
      V = 1366.88(14) 
    unit cell:
      13.0963(11)   8.5050(5) 14.0626(11)       
      90.0        119.231(11) 90.0        
      V = 1366.88(18) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 17 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 182 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_12.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.rrpprof
8148 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:44:00 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 56.500,61 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.693)
36 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=525.0000
PROFFIT INFO: num of signal pixels: min=83 max=670
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2447    4171    4423    4518    4623    5066    5813    6826    7805    8066    8112
Percent     30.2    51.4    54.5    55.7    57.0    62.5    71.7    84.1    96.2    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         8148    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         8148    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    103902           811        241986.65          68.29     100.00
    103819-     37629           811         65799.69          34.03     100.00
     37601-     12300           811         23288.04          20.07     100.00
     12296-      2822           811          6612.40          10.24     100.00
      2814-       145           811           902.16           2.88      43.03
       145-        67           811            88.85           0.53       0.12
        67-       -15           811            49.63           0.36       0.00
       -16-       -61           811           -47.68          -0.41       0.00
       -61-       -76           811           -68.53          -0.49       0.00
       -76-      -611           813          -124.75          -1.00       0.00
------------------------------------------------------------------------------------
   1920016-      -611          8112         33840.27          13.45      44.30
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.61           811         85437.91          31.31       43.90
      1.61-      1.40           811         54014.28          18.14       47.10
      1.40-      1.28           811         45611.15          13.72       40.44
      1.28-      1.19           811         38978.62          13.39       46.36
      1.19-      1.12           811         25912.48           9.82       41.80
      1.12-      1.04           811         23237.65           9.62       47.60
      1.04-      0.96           811         21416.00           9.15       40.32
      0.96-      0.90           811         19034.28          10.19       47.97
      0.90-      0.86           811         12621.64           8.66       42.91
      0.86-      0.79           813         12192.06          10.47       44.65
------------------------------------------------------------------------------------
     12.26-      0.79          8112         33840.27          13.45       44.30
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:44:00 2024
Sorting 8112 observations
873 unique observations with >     7.00 F2/sig(F2)
8112 observations in 13 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11       0     201    1572
   12       0      68    1641
   13       0      59    1701
Total number of frames 1701
Maximum number of 873 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
8112 observations in 13 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      47     592
   10       0      98     691
   11       0     100     792
   12       0      34     827
   13       0      29     857
Total number of frames 857
Frame #187 of 857 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
3169 observations >     7.00 F2/sig(F2)
3169 observations in 13 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
   12       0      34     825
   13       0      28     854
Total number of frames 854
Frame #16 of 854 skipped from refinement
Frame #77 of 854 skipped from refinement
Frame #85 of 854 skipped from refinement
Frame #171 of 854 skipped from refinement
Frame #179 of 854 skipped from refinement
Frame #187 of 854 skipped from refinement
Frame #200 of 854 skipped from refinement
Frame #210 of 854 skipped from refinement
Frame #214 of 854 skipped from refinement
Frame #218 of 854 skipped from refinement
Frame #220 of 854 skipped from refinement
Frame #230 of 854 skipped from refinement
Frame #251 of 854 skipped from refinement
Frame #276 of 854 skipped from refinement
Frame #290 of 854 skipped from refinement
Frame #296 of 854 skipped from refinement
Frame #427 of 854 skipped from refinement
Frame #436 of 854 skipped from refinement
Frame #439 of 854 skipped from refinement
Frame #454 of 854 skipped from refinement
Frame #463 of 854 skipped from refinement
Frame #470 of 854 skipped from refinement
Frame #484 of 854 skipped from refinement
Frame #490 of 854 skipped from refinement
Frame #515 of 854 skipped from refinement
Frame #522 of 854 skipped from refinement
Frame #540 of 854 skipped from refinement
Frame #554 of 854 skipped from refinement
Frame #561 of 854 skipped from refinement
Frame #584 of 854 skipped from refinement
Frame #651 of 854 skipped from refinement
Frame #681 of 854 skipped from refinement
Frame #746 of 854 skipped from refinement
Frame #767 of 854 skipped from refinement
Frame #835 of 854 skipped from refinement
Frame #842 of 854 skipped from refinement
Frame #846 of 854 skipped from refinement
Frame #852 of 854 skipped from refinement
38 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.4 (Out of 3169 removed 212 = 2957, unique = 873)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
2957 observations in 13 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
   12       0      34     825
   13       0      28     854
Total number of frames 854
Frame #16 of 854 skipped from refinement
Frame #33 of 854 skipped from refinement
Frame #46 of 854 skipped from refinement
Frame #77 of 854 skipped from refinement
Frame #85 of 854 skipped from refinement
Frame #171 of 854 skipped from refinement
Frame #179 of 854 skipped from refinement
Frame #187 of 854 skipped from refinement
Frame #200 of 854 skipped from refinement
Frame #210 of 854 skipped from refinement
Frame #214 of 854 skipped from refinement
Frame #218 of 854 skipped from refinement
Frame #220 of 854 skipped from refinement
Frame #230 of 854 skipped from refinement
Frame #251 of 854 skipped from refinement
Frame #276 of 854 skipped from refinement
Frame #290 of 854 skipped from refinement
Frame #296 of 854 skipped from refinement
Frame #427 of 854 skipped from refinement
Frame #436 of 854 skipped from refinement
Frame #439 of 854 skipped from refinement
Frame #454 of 854 skipped from refinement
Frame #463 of 854 skipped from refinement
Frame #470 of 854 skipped from refinement
Frame #484 of 854 skipped from refinement
Frame #490 of 854 skipped from refinement
Frame #515 of 854 skipped from refinement
Frame #522 of 854 skipped from refinement
Frame #540 of 854 skipped from refinement
Frame #554 of 854 skipped from refinement
Frame #561 of 854 skipped from refinement
Frame #584 of 854 skipped from refinement
Frame #651 of 854 skipped from refinement
Frame #681 of 854 skipped from refinement
Frame #746 of 854 skipped from refinement
Frame #767 of 854 skipped from refinement
Frame #774 of 854 skipped from refinement
Frame #795 of 854 skipped from refinement
Frame #827 of 854 skipped from refinement
Frame #835 of 854 skipped from refinement
Frame #840 of 854 skipped from refinement
Frame #842 of 854 skipped from refinement
Frame #846 of 854 skipped from refinement
Frame #852 of 854 skipped from refinement
44 frames need to be skipped from refinement, because of missing redundant and/or observable data
873 unique data precomputed (should be 873)
873 unique data with 2957 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.4 (Out of 2957 removed 0 = 2957, unique = 873)
873 unique data precomputed (should be 873)
873 unique data with 2957 observations
RMS deviation of equivalent data = 0.04401
Rint = 0.03687
2 observations identified as outliers and rejected
2371 observations used for refinement and 584 observations used for validation
 Test data:	Rint=   0.03807,  wR=   0.04652
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03532,  wR=   0.04239,  Acormin=0.982,  Acormax=1.016, Acor_av=1.001
 Test data:	Rint=   0.03784,  wR=   0.04704
 F test:    Probability=0.000, F=     1.000
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03520,  wR=   0.04227,  Acormin=0.974,  Acormax=1.019, Acor_av=1.001
 Test data:	Rint=   0.03753,  wR=   0.04686
 F test:    Probability=0.535, F=     1.009
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03304,  wR=   0.04002,  Acormin=0.955,  Acormax=1.040, Acor_av=1.000
 Test data:	Rint=   0.03656,  wR=   0.04489
 F test:    Probability=0.677, F=     1.047
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03271,  wR=   0.03967,  Acormin=0.957,  Acormax=1.046, Acor_av=1.001
 Test data:	Rint=   0.03582,  wR=   0.04425
 F test:    Probability=0.787, F=     1.083
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03133,  wR=   0.03846,  Acormin=0.934,  Acormax=1.041, Acor_av=0.995
 Test data:	Rint=   0.03506,  wR=   0.04304
 F test:    Probability=0.850, F=     1.110
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03138,  wR=   0.03826,  Acormin=0.933,  Acormax=1.053, Acor_av=1.001
 Test data:	Rint=   0.03514,  wR=   0.04248
 F test:    Probability=0.819, F=     1.096
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03119,  wR=   0.03801,  Acormin=0.944,  Acormax=1.053, Acor_av=0.999
 Test data:	Rint=   0.03445,  wR=   0.04191
 F test:    Probability=0.889, F=     1.131
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03060,  wR=   0.03755,  Acormin=0.933,  Acormax=1.051, Acor_av=0.996
 Test data:	Rint=   0.03422,  wR=   0.04155
 F test:    Probability=0.879, F=     1.126
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.02995,  wR=   0.03670,  Acormin=0.932,  Acormax=1.066, Acor_av=0.995
 Test data:	Rint=   0.03295,  wR=   0.04021
 F test:    Probability=0.945, F=     1.178
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02991,  wR=   0.03658,  Acormin=0.920,  Acormax=1.064, Acor_av=0.997
 Test data:	Rint=   0.03335,  wR=   0.04066
 F test:    Probability=0.931, F=     1.163
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02980,  wR=   0.03641,  Acormin=0.931,  Acormax=1.065, Acor_av=0.997
 Test data:	Rint=   0.03295,  wR=   0.04032
 F test:    Probability=0.949, F=     1.182
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02945,  wR=   0.03613,  Acormin=0.922,  Acormax=1.067, Acor_av=0.995
 Test data:	Rint=   0.03281,  wR=   0.04030
 F test:    Probability=0.935, F=     1.169
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02899,  wR=   0.03546,  Acormin=0.917,  Acormax=1.093, Acor_av=0.995
 Test data:	Rint=   0.03131,  wR=   0.03892
 F test:    Probability=0.982, F=     1.244
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02813,  wR=   0.03472,  Acormin=0.910,  Acormax=1.098, Acor_av=0.995
 Test data:	Rint=   0.03154,  wR=   0.03949
 F test:    Probability=0.000, F=     0.943

Final absorption model (ne=8, no=5):
   Rint=   0.03131, Acormin=0.917, Acormax=1.093, Acor_av=0.995

Combined refinement in use
Rint:    0.03823
There are 810 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 5 (65 parameters)
Refinement control: 874 pars with 382375 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04401
Using Levenberg-Marquardt:    0.00010
New wR=   0.02617
There are 47 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03687 with corrections    0.01986
Rint for all data:        0.03823 with corrections    0.02128
1 observations identified as outliers and rejected
Cycle 2
wR=   0.02558
Using Levenberg-Marquardt:    0.00001
New wR=   0.02537
There are 47 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03686 with corrections    0.01962
Rint for all data:        0.03823 with corrections    0.02106
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02537
Using Levenberg-Marquardt:    0.00000
New wR=   0.02527
There are 47 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03686 with corrections    0.01950
Rint for all data:        0.03823 with corrections    0.02094
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02527
Using Levenberg-Marquardt:    0.00000
New wR=   0.02521
There are 47 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03686 with corrections    0.01944
Rint for all data:        0.03823 with corrections    0.02088
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02521
Using Levenberg-Marquardt:    0.00000
New wR=   0.02518
There are 47 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03686 with corrections    0.01941
Rint for all data:        0.03823 with corrections    0.02085
0 observations identified as outliers and rejected
Final wR=   0.02518
Final frame scales: Min=  0.8659 Max=  1.0559
Final absorption correction factors: Amin=  0.9472 Amax=  1.0477
PROFFIT INFO: Inet (after scale3 abspack): min=-570.8593 max=1898314.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.8242 max=7521.8823

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/13 frame:1/202
8112 reflections read from tmp file
636 reflections are rejected (30 as outliers, 606 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9+
Number of groups:       0    756    647    400    218    104     72     20      5

Initial Chi^2=   0.32027
Cycle 1, Chi^2=   0.94410
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.04260*<F2>)^2
Cycle 2, Chi^2=   0.99773
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.03649*<F2>)^2
Cycle 3, Chi^2=   0.99966
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03412*<F2>)^2
Cycle 4, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03296*<F2>)^2
Cycle 5, Chi^2=   1.00007
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03238*<F2>)^2
Cycle 6, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03208*<F2>)^2
Cycle 7, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03193*<F2>)^2
Cycle 8, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03185*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03185*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1898315-    104560           811        240853.72          29.50     100.00
    104498-     37596           811         65739.62          26.38     100.00
     37565-     12247           811         23305.69          21.31     100.00
     12246-      2814           811          6618.63          13.55     100.00
      2811-       145           811           902.69           4.24      54.75
       145-        67           811            89.09           0.77       0.25
        67-       -15           811            49.51           0.50       0.00
       -16-       -61           811           -47.36          -0.49       0.00
       -61-       -76           811           -68.20          -0.55       0.00
       -76-      -571           813          -124.32          -0.95       0.00
------------------------------------------------------------------------------------
   1898315-      -571          8112         33723.56           9.42      45.49
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.61           811         84888.64          11.87       44.39
      1.61-      1.40           811         53970.71          11.16       47.60
      1.40-      1.28           811         45439.45           9.08       41.18
      1.28-      1.19           811         38780.44          10.15       47.84
      1.19-      1.12           811         25784.84           8.45       43.77
      1.12-      1.04           811         23300.21           8.84       49.08
      1.04-      0.96           811         21200.78           8.13       42.17
      0.96-      0.90           811         19097.48           9.21       48.71
      0.90-      0.86           811         12700.54           8.16       44.27
      0.86-      0.79           813         12125.77           9.19       45.88
------------------------------------------------------------------------------------
     12.26-      0.79          8112         33723.56           9.42       45.49
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.61           811         84888.64          11.87       44.39
     12.26-      1.40          1622         69429.67          11.52       45.99
     12.26-      1.28          2433         61432.93          10.70       44.39
     12.26-      1.19          3244         55769.81          10.56       45.25
     12.26-      1.12          4055         49772.82          10.14       44.96
     12.26-      1.04          4866         45360.71           9.92       45.64
     12.26-      0.96          5677         41909.30           9.67       45.15
     12.26-      0.90          6488         39057.82           9.61       45.59
     12.26-      0.86          7299         36129.23           9.45       45.44
     12.26-      0.79          8112         33723.56           9.42       45.49
------------------------------------------------------------------------------------
     12.26-      0.79          8112         33723.56           9.42       45.49
 
Scale applied to data: s=0.526783 (maximum obs:1898314.500,used system gain:1.0)!

Without outlier rejection...
Rint      0.021; Rsigma      0.038:  data 8112  -> merged 2830
With outlier rejection (X-ray)...
Rint      0.020; Rsigma      0.038:  data 8036  -> merged 2830
Rejected total: 76, method kkm 75, method Blessing 1

Completeness
direct cell (a, b, c) = (13.096, 8.505, 14.063), (alpha, beta, gamma) = (90.000, 119.231, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.790604, 12.271828


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      233      263     1.85    88.59      432
   1.86 -    1.45      251      263     3.56    95.44      893
   1.45 -    1.26      263      263     4.69   100.00     1233
   1.26 -    1.15      263      263     4.33   100.00     1140
   1.15 -    1.06      260      263     3.57    98.86      927
   1.06 -    1.00      256      263     2.33    97.34      597
   1.00 -    0.95      255      263     2.34    96.96      596
   0.95 -    0.90      253      263     2.51    96.20      636
   0.90 -    0.87      256      263     2.51    97.34      642
   0.87 -    0.84      248      263     2.15    94.30      533
 ---------------------------------------------------------------
  14.05 -    0.84     2538     2630     3.01    96.50     7629
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:44:01 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.098660   8.509002  14.057462  89.9423 119.2603  90.0507 

    8036 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.39



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4020   4018   4018   4004   6028   5369   5387   8036


N (int>3sigma) =      0   1755   1755      0   1705   1755   2404   2440   3624


Mean intensity =    0.0   18.7   18.7   -0.0   15.9   12.5   17.4   17.9   17.9


Mean int/sigma =    0.0    9.3    9.3   -0.1    8.7    6.2    9.3    9.4    9.4

Lattice type: C chosen          Volume:      1366.88

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.813   12.982   99.07  101.47  113.98 

Niggli form:     a.a =    60.945      b.b =    61.044      c.c =   168.535
                 b.c =   -15.983      a.c =   -20.147      a.b =   -24.793 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.105    MONOCLINIC C-lattice R(int) = 0.019 [  2599] Vol =   1366.9
Cell:   13.099   8.509  13.754   89.99  116.92   89.95    Volume:      1366.88
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [  1749] Vol =    683.4
Cell:    7.807   7.813  12.982   99.07  101.47  113.98    Volume:       683.44
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4004   3982   4018   4020   6002   5369   5368   8036


N (int>3sigma) =      0   1705   1705      0   1755   1705   2404   2435   3624


Mean intensity =    0.0   15.9   16.0   -0.0   18.7   10.6   17.4   16.9   17.9


Mean int/sigma =    0.0    8.7    8.8   -0.1    9.3    5.8    9.3    9.4    9.4


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.992 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        93   140
 N I>3s   83     3
 <I>    35.4   0.0
 <I/s>  18.0   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     2033        13.099 8.509 13.754  89.99 116.92 89.95
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     2033        22.889 8.509 13.099  89.95 147.60 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     2075        13.754 8.509 22.889  90.02 149.32 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.019     2547        13.099 8.509 13.754  89.99 116.92 89.95
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.019     2547        22.889 8.509 13.099  89.95 147.60 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.019     2599        13.754 8.509 22.889  90.02 149.32 90.01

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.098660   8.509002  13.754486  89.9893 116.9218  89.9493
ZERR    4.00   0.000796   0.000520   0.000444   0.0098   0.0036   0.0049
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1891915-    90824      920      920      283    3.3    223760.57    29.29    0.015    0.016
     90722-    31834      843      833      283    2.9     56530.33    25.72    0.025    0.027
     31529-    10698      776      762      283    2.7     19650.48    20.32    0.039    0.040
     10608-     1916      839      808      283    2.9      5318.03    12.30    0.066    0.069
      1896-       90      724      711      283    2.5       571.59     3.07    0.211    0.240
        90-       33      720      715      283    2.5        55.16     0.49    0.725    1.187
        33-        0      880      880      283    3.1        13.90     0.12    0.964    5.295
         0-      -32      894      891      283    3.1       -15.19    -0.14    0.927    4.178
       -32-      -67      846      846      283    3.0       -47.72    -0.41    0.647    1.094
       -67-     -571      670      670      283    2.4       -99.18    -0.73    0.417    0.479
-------------------------------------------------------------------------------------------
   1891915-     -571     8112     8036     2830    2.8     33917.10     9.39    0.020    0.021
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.72      565      561      283             2.0     99262.22    13.16    0.013    0.013     0.033
1.72-1.38     1152     1147      283             4.1     55177.30    10.67    0.018    0.019     0.035
1.38-1.21     1322     1311      283             4.6     40107.36     9.42    0.019    0.022     0.038
1.21-1.10     1180     1168      283             4.1     29967.87     8.78    0.024    0.026     0.040
1.10-1.02      795      784      283             2.8     23067.59     8.92    0.026    0.029     0.043
1.02-0.96      679      671      283             2.4     19676.86     7.96    0.026    0.028     0.044
0.96-0.91      689      684      283             2.4     18826.55     9.07    0.024    0.026     0.043
0.91-0.87      717      708      283             2.5     13333.65     7.96    0.029    0.030     0.045
0.87-0.84      613      605      283             2.1     13437.79     9.22    0.028    0.029     0.043
0.84-0.79      400      397      283             1.4     10741.91     8.82    0.030    0.032     0.044
------------------------------------------------------------------------------------------------------
 inf-0.79     8112     8036     2830             2.8     33917.10     9.39    0.020    0.021     0.038
 inf-0.84     7702     7629     2538             3.0     35146.94     9.42    0.020    0.021     0.038
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.72      561      320      283   88.4      2.0     99262.22    21.34    0.013    0.021
1.72-1.38     1147      288      283   98.3      4.1     55177.30    23.69    0.018    0.019
1.38-1.21     1311      283      283  100.0      4.6     40107.36    20.91    0.019    0.018
1.21-1.10     1168      283      283  100.0      4.1     29967.87    18.99    0.024    0.020
1.10-1.02      784      289      283   97.9      2.8     23067.59    16.28    0.026    0.025
1.02-0.96      671      290      283   97.6      2.4     19676.86    13.21    0.026    0.027
0.96-0.91      684      298      283   95.0      2.4     18826.55    15.10    0.024    0.027
0.91-0.87      708      288      283   98.3      2.5     13333.65    13.29    0.029    0.028
0.87-0.84      605      300      283   94.3      2.1     13437.79    14.37    0.028    0.028
0.84-0.79      397      469      283   60.3      1.4     10741.91    11.29    0.030    0.030
--------------------------------------------------------------------------------------------
 inf-0.79     8036     3108     2830   91.1      2.8     33917.10    17.83    0.020    0.022
 inf-0.84     7629     2630     2538   96.5      3.0     35146.94    18.18    0.020    0.022
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050414   -0.090002   -0.108946   (  0.000008    0.000012    0.000008 )
      -0.099984    0.117979   -0.048029   (  0.000006    0.000008    0.000005 )
       0.069724    0.103731   -0.040046   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.017400   -0.000026    0.007502   (  0.000002    0.000002    0.000001 )
      -0.000026    0.032780   -0.000015   (  0.000002    0.000004    0.000002 )
       0.007502   -0.000015    0.015780   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050414   -0.090002   -0.108946   (  0.000008    0.000012    0.000008 )
      -0.099984    0.117979   -0.048029   (  0.000006    0.000008    0.000005 )
       0.069724    0.103731   -0.040046   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.017400    0.000000    0.007495   (  0.000002    0.000000    0.000001 )
       0.000000    0.032806    0.000000   (  0.000000    0.000004    0.000000 )
       0.007495    0.000000    0.015757   (  0.000001    0.000000    0.000002 )
    unit cell:
      13.0986(8)   8.5090(5) 13.7545(9)       
      89.990(5)  116.922(6)  89.949(5)  
      V = 1366.89(15) 
    unit cell:
      13.0963(10)   8.5050(5) 13.7624(10)       
      90.0        116.913(10) 90.0        
      V = 1366.89(17) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 56.500,61 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.693)
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=525.0000
PROFFIT INFO: num of signal pixels: min=83 max=670
PROFFIT INFO: Inet: min=-337.5894 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2547    4420    4821    5011    5221    6107    7601    9627   11585   12107   12199
Percent     20.9    36.2    39.5    41.1    42.8    50.1    62.3    78.9    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         8148    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         8148    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    188882           408        342864.76          86.76     100.00
    187557-    103462           408        139413.17          49.54     100.00
    103416-     63809           408         81789.74          38.07     100.00
     63745-     37329           408         48651.10          29.67     100.00
     37255-     22460           408         29085.67          22.58     100.00
     22443-     12065           408         16734.99          17.18     100.00
     12059-      5934           408          8663.84          12.00     100.00
      5924-      2594           408          4165.32           8.12     100.00
      2586-       523           408          1426.05           4.28      80.15
       516-      -338           415           138.17           0.68       0.72
------------------------------------------------------------------------------------
   1920016-      -338          4087         67178.26          26.84      87.94
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.61           408        168430.50          61.96       86.76
      1.61-      1.41           408        108604.23          36.27       90.20
      1.41-      1.28           408        100612.21          30.48       91.67
      1.28-      1.19           408         68374.75          24.27       85.29
      1.19-      1.11           408         52479.86          20.24       85.54
      1.11-      1.05           408         44299.32          18.37       90.44
      1.05-      0.96           408         43909.92          19.14       83.58
      0.96-      0.91           408         35788.46          19.41       91.42
      0.91-      0.86           408         26572.95          17.95       87.25
      0.86-      0.79           415         23460.45          20.47       87.23
------------------------------------------------------------------------------------
     12.26-      0.79          4087         67178.26          26.84       87.94
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:44:02 2024
Sorting 4087 observations
874 unique observations with >     7.00 F2/sig(F2)
4087 observations in 13 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11       1     201    1566
   12       0      68    1635
   13       0      58    1694
Total number of frames 1694
Maximum number of 874 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
4087 observations in 13 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
   12       0      34     825
   13       0      29     855
Total number of frames 855
Frame #77 of 855 skipped from refinement
Frame #187 of 855 skipped from refinement
Frame #210 of 855 skipped from refinement
Frame #220 of 855 skipped from refinement
Frame #230 of 855 skipped from refinement
Frame #276 of 855 skipped from refinement
Frame #439 of 855 skipped from refinement
Frame #454 of 855 skipped from refinement
Frame #484 of 855 skipped from refinement
Frame #554 of 855 skipped from refinement
Frame #561 of 855 skipped from refinement
Frame #835 of 855 skipped from refinement
Frame #842 of 855 skipped from refinement
13 frames need to be skipped from refinement, because of missing redundant and/or observable data
3169 observations >     7.00 F2/sig(F2)
3169 observations in 13 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
   12       0      34     825
   13       0      28     854
Total number of frames 854
Frame #16 of 854 skipped from refinement
Frame #77 of 854 skipped from refinement
Frame #85 of 854 skipped from refinement
Frame #171 of 854 skipped from refinement
Frame #179 of 854 skipped from refinement
Frame #187 of 854 skipped from refinement
Frame #200 of 854 skipped from refinement
Frame #210 of 854 skipped from refinement
Frame #214 of 854 skipped from refinement
Frame #218 of 854 skipped from refinement
Frame #220 of 854 skipped from refinement
Frame #230 of 854 skipped from refinement
Frame #251 of 854 skipped from refinement
Frame #276 of 854 skipped from refinement
Frame #290 of 854 skipped from refinement
Frame #296 of 854 skipped from refinement
Frame #427 of 854 skipped from refinement
Frame #436 of 854 skipped from refinement
Frame #439 of 854 skipped from refinement
Frame #454 of 854 skipped from refinement
Frame #463 of 854 skipped from refinement
Frame #470 of 854 skipped from refinement
Frame #484 of 854 skipped from refinement
Frame #490 of 854 skipped from refinement
Frame #515 of 854 skipped from refinement
Frame #522 of 854 skipped from refinement
Frame #540 of 854 skipped from refinement
Frame #554 of 854 skipped from refinement
Frame #561 of 854 skipped from refinement
Frame #584 of 854 skipped from refinement
Frame #651 of 854 skipped from refinement
Frame #681 of 854 skipped from refinement
Frame #746 of 854 skipped from refinement
Frame #767 of 854 skipped from refinement
Frame #835 of 854 skipped from refinement
Frame #842 of 854 skipped from refinement
Frame #846 of 854 skipped from refinement
Frame #852 of 854 skipped from refinement
38 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.4 (Out of 3169 removed 212 = 2957, unique = 873)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
2957 observations in 13 runs
Run #  start #  end #  total #
    1       0      69      70
    2       0      90     161
    3       0     100     262
    4       0      76     339
    5       0      39     379
    6       0      39     419
    7       0      76     496
    8       0      47     544
    9       0      46     591
   10       0      97     689
   11       0     100     790
   12       0      34     825
   13       0      28     854
Total number of frames 854
Frame #16 of 854 skipped from refinement
Frame #33 of 854 skipped from refinement
Frame #46 of 854 skipped from refinement
Frame #77 of 854 skipped from refinement
Frame #85 of 854 skipped from refinement
Frame #171 of 854 skipped from refinement
Frame #179 of 854 skipped from refinement
Frame #187 of 854 skipped from refinement
Frame #200 of 854 skipped from refinement
Frame #210 of 854 skipped from refinement
Frame #214 of 854 skipped from refinement
Frame #218 of 854 skipped from refinement
Frame #220 of 854 skipped from refinement
Frame #230 of 854 skipped from refinement
Frame #251 of 854 skipped from refinement
Frame #276 of 854 skipped from refinement
Frame #290 of 854 skipped from refinement
Frame #296 of 854 skipped from refinement
Frame #427 of 854 skipped from refinement
Frame #436 of 854 skipped from refinement
Frame #439 of 854 skipped from refinement
Frame #454 of 854 skipped from refinement
Frame #463 of 854 skipped from refinement
Frame #470 of 854 skipped from refinement
Frame #484 of 854 skipped from refinement
Frame #490 of 854 skipped from refinement
Frame #515 of 854 skipped from refinement
Frame #522 of 854 skipped from refinement
Frame #540 of 854 skipped from refinement
Frame #554 of 854 skipped from refinement
Frame #561 of 854 skipped from refinement
Frame #584 of 854 skipped from refinement
Frame #651 of 854 skipped from refinement
Frame #681 of 854 skipped from refinement
Frame #746 of 854 skipped from refinement
Frame #767 of 854 skipped from refinement
Frame #774 of 854 skipped from refinement
Frame #795 of 854 skipped from refinement
Frame #827 of 854 skipped from refinement
Frame #835 of 854 skipped from refinement
Frame #840 of 854 skipped from refinement
Frame #842 of 854 skipped from refinement
Frame #846 of 854 skipped from refinement
Frame #852 of 854 skipped from refinement
44 frames need to be skipped from refinement, because of missing redundant and/or observable data
873 unique data precomputed (should be 873)
873 unique data with 2957 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.4 (Out of 2957 removed 0 = 2957, unique = 873)
873 unique data precomputed (should be 873)
873 unique data with 2957 observations
RMS deviation of equivalent data = 0.04401
Rint = 0.03687
2 observations identified as outliers and rejected
2368 observations used for refinement and 587 observations used for validation
 Test data:	Rint=   0.03617,  wR=   0.04263
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03611,  wR=   0.04370,  Acormin=0.986,  Acormax=1.014, Acor_av=1.001
 Test data:	Rint=   0.03563,  wR=   0.04210
 F test:    Probability=0.572, F=     1.018
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03593,  wR=   0.04356,  Acormin=0.976,  Acormax=1.016, Acor_av=1.000
 Test data:	Rint=   0.03547,  wR=   0.04194
 F test:    Probability=0.579, F=     1.020
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03412,  wR=   0.04166,  Acormin=0.961,  Acormax=1.037, Acor_av=0.999
 Test data:	Rint=   0.03266,  wR=   0.03892
 F test:    Probability=0.956, F=     1.185
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03369,  wR=   0.04127,  Acormin=0.952,  Acormax=1.043, Acor_av=1.000
 Test data:	Rint=   0.03219,  wR=   0.03837
 F test:    Probability=0.585, F=     1.022
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03255,  wR=   0.04019,  Acormin=0.928,  Acormax=1.040, Acor_av=0.995
 Test data:	Rint=   0.03046,  wR=   0.03665
 F test:    Probability=0.871, F=     1.121
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03202,  wR=   0.03949,  Acormin=0.941,  Acormax=1.053, Acor_av=1.000
 Test data:	Rint=   0.03238,  wR=   0.03799
 F test:    Probability=0.000, F=     0.984
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03175,  wR=   0.03920,  Acormin=0.944,  Acormax=1.052, Acor_av=0.999
 Test data:	Rint=   0.03196,  wR=   0.03746
 F test:    Probability=0.509, F=     1.002
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03134,  wR=   0.03881,  Acormin=0.936,  Acormax=1.052, Acor_av=0.997
 Test data:	Rint=   0.03095,  wR=   0.03661
 F test:    Probability=0.682, F=     1.050
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03034,  wR=   0.03759,  Acormin=0.932,  Acormax=1.072, Acor_av=0.995
 Test data:	Rint=   0.03100,  wR=   0.03663
 F test:    Probability=0.561, F=     1.016
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.02959,  wR=   0.03646,  Acormin=0.921,  Acormax=1.074, Acor_av=0.996
 Test data:	Rint=   0.03098,  wR=   0.03719
 F test:    Probability=0.606, F=     1.028
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.02951,  wR=   0.03637,  Acormin=0.923,  Acormax=1.073, Acor_av=0.996
 Test data:	Rint=   0.03092,  wR=   0.03703
 F test:    Probability=0.589, F=     1.023
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.02927,  wR=   0.03619,  Acormin=0.915,  Acormax=1.079, Acor_av=0.995
 Test data:	Rint=   0.03052,  wR=   0.03671
 F test:    Probability=0.614, F=     1.031
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02881,  wR=   0.03558,  Acormin=0.920,  Acormax=1.088, Acor_av=0.995
 Test data:	Rint=   0.03062,  wR=   0.03643
 F test:    Probability=0.000, F=     0.993
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02833,  wR=   0.03528,  Acormin=0.916,  Acormax=1.090, Acor_av=0.995
 Test data:	Rint=   0.03024,  wR=   0.03643
 F test:    Probability=0.000, F=     0.974

Final absorption model (ne=4, no=0):
   Rint=   0.03266, Acormin=0.961, Acormax=1.037, Acor_av=0.999

Combined refinement in use
Rint:    0.03740
There are 810 active scales (one needs to be fixed)
Refinement control: frame scale #487 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 823 pars with 339076 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04401
Using Levenberg-Marquardt:    0.00010
New wR=   0.02688
There are 45 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03687 with corrections    0.02070
Rint for all data:        0.03740 with corrections    0.02127
1 observations identified as outliers and rejected
Cycle 2
wR=   0.02631
Using Levenberg-Marquardt:    0.00001
New wR=   0.02609
There are 45 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03686 with corrections    0.02040
Rint for all data:        0.03740 with corrections    0.02098
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02609
Using Levenberg-Marquardt:    0.00000
New wR=   0.02601
There are 45 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03686 with corrections    0.02031
Rint for all data:        0.03740 with corrections    0.02089
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02601
Using Levenberg-Marquardt:    0.00000
New wR=   0.02597
There are 45 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03686 with corrections    0.02026
Rint for all data:        0.03740 with corrections    0.02084
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02597
Using Levenberg-Marquardt:    0.00000
New wR=   0.02595
There are 45 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03686 with corrections    0.02023
Rint for all data:        0.03740 with corrections    0.02081
Final wR=   0.02595
Final frame scales: Min=  0.8711 Max=  1.0677
Final absorption correction factors: Amin=  0.9640 Amax=  1.0283
PROFFIT INFO: Inet (after scale3 abspack): min=-338.7773 max=1905268.1250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.5618 max=7497.1914

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/13 frame:1/202
4087 reflections read from tmp file
338 reflections are rejected (37 as outliers, 301 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9+
Number of groups:       0    378    326    199    111     53     39      8      1

Initial Chi^2=   0.35868
Cycle 1, Chi^2=   0.92627
Current error model SIG(F2)^2 =   0.86*(I_RAW + I_BACK)+(0.02631*<F2>)^2
Cycle 2, Chi^2=   0.99805
Current error model SIG(F2)^2 =   0.94*(I_RAW + I_BACK)+(0.01886*<F2>)^2
Cycle 3, Chi^2=   1.00024
Current error model SIG(F2)^2 =   0.98*(I_RAW + I_BACK)+(0.01735*<F2>)^2
Cycle 4, Chi^2=   1.00009
Current error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.01703*<F2>)^2
Cycle 5, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.01697*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.01697*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1905268-    186746           408        341069.90          46.11     100.00
    185281-    103507           408        139011.29          37.20     100.00
    103478-     64914           408         81720.67          31.28     100.00
     64889-     37155           408         48667.11          25.97     100.00
     37061-     22667           408         29199.46          20.76     100.00
     22662-     12065           408         16698.60          16.22     100.00
     12061-      5899           408          8666.41          11.57     100.00
      5895-      2635           408          4172.48           7.96     100.00
      2623-       527           408          1424.86           4.20      78.68
       522-      -339           415           138.11           0.71       0.48
------------------------------------------------------------------------------------
   1905268-      -339          4087         66962.24          20.16      87.77
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.61           408        167189.44          32.45       86.27
      1.61-      1.41           408        108492.13          26.54       89.71
      1.41-      1.28           408        100185.80          22.84       91.67
      1.28-      1.19           408         68273.40          19.83       85.29
      1.19-      1.11           408         52356.83          17.16       85.54
      1.11-      1.05           408         44432.90          15.90       90.44
      1.05-      0.96           408         43491.21          16.60       83.09
      0.96-      0.91           408         35914.64          16.91       91.42
      0.91-      0.86           408         26735.19          15.79       87.25
      0.86-      0.79           415         23299.96          17.66       86.99
------------------------------------------------------------------------------------
     12.26-      0.79          4087         66962.24          20.16       87.77
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.61           408        167189.44          32.45       86.27
     12.26-      1.41           816        137840.79          29.49       87.99
     12.26-      1.28          1224        125289.13          27.27       89.22
     12.26-      1.19          1632        111035.19          25.41       88.24
     12.26-      1.11          2040         99299.52          23.76       87.70
     12.26-      1.05          2448         90155.08          22.45       88.15
     12.26-      0.96          2856         83488.82          21.62       87.43
     12.26-      0.91          3264         77542.04          21.03       87.93
     12.26-      0.86          3672         71896.84          20.45       87.85
     12.26-      0.79          4087         66962.24          20.16       87.77
------------------------------------------------------------------------------------
     12.26-      0.79          4087         66962.24          20.16       87.77
 
Scale applied to data: s=0.524860 (maximum obs:1905268.125,used system gain:1.0)!

Without outlier rejection...
Rint      0.021; Rsigma      0.029:  data 4087  -> merged 1419
With outlier rejection (X-ray)...
Rint      0.020; Rsigma      0.029:  data 4054  -> merged 1419
Rejected total: 33, method kkm 33, method Blessing 0

Completeness
direct cell (a, b, c) = (13.096, 8.505, 13.762), (alpha, beta, gamma) = (90.000, 116.913, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791684, 12.271875


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      119      131     1.86    90.84      221
   1.86 -    1.46      124      131     3.53    94.66      438
   1.45 -    1.27      131      131     4.60   100.00      603
   1.27 -    1.15      131      131     4.46   100.00      584
   1.15 -    1.06      130      131     3.65    99.24      475
   1.06 -    1.00      127      131     2.35    96.95      299
   1.00 -    0.95      128      131     2.38    97.71      305
   0.95 -    0.91      124      131     2.54    94.66      315
   0.91 -    0.87      128      131     2.52    97.71      323
   0.87 -    0.84      134      140     2.19    95.71      294
 ---------------------------------------------------------------
  14.05 -    0.84     1276     1319     3.02    96.74     3857
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:44:01 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.098660   8.509002  14.057462  89.9423 119.2603  90.0507 

    8036 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.39



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4020   4018   4018   4004   6028   5369   5387   8036


N (int>3sigma) =      0   1755   1755      0   1705   1755   2404   2440   3624


Mean intensity =    0.0   18.7   18.7   -0.0   15.9   12.5   17.4   17.9   17.9


Mean int/sigma =    0.0    9.3    9.3   -0.1    8.7    6.2    9.3    9.4    9.4

Lattice type: C chosen          Volume:      1366.88

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.813   12.982   99.07  101.47  113.98 

Niggli form:     a.a =    60.945      b.b =    61.044      c.c =   168.535
                 b.c =   -15.983      a.c =   -20.147      a.b =   -24.793 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.105    MONOCLINIC C-lattice R(int) = 0.019 [  2599] Vol =   1366.9
Cell:   13.099   8.509  13.754   89.99  116.92   89.95    Volume:      1366.88
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.017 [  1749] Vol =    683.4
Cell:    7.807   7.813  12.982   99.07  101.47  113.98    Volume:       683.44
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4004   3982   4018   4020   6002   5369   5368   8036


N (int>3sigma) =      0   1705   1705      0   1755   1705   2404   2435   3624


Mean intensity =    0.0   15.9   16.0   -0.0   18.7   10.6   17.4   16.9   17.9


Mean int/sigma =    0.0    8.7    8.8   -0.1    9.3    5.8    9.3    9.4    9.4


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 0.992 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        93   140
 N I>3s   83     3
 <I>    35.4   0.0
 <I/s>  18.0   0.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.018     2033        13.099 8.509 13.754  89.99 116.92 89.95
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.018     2033        22.889 8.509 13.099  89.95 147.60 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.018     2075        13.754 8.509 22.889  90.02 149.32 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.019     2547        13.099 8.509 13.754  89.99 116.92 89.95
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.019     2547        22.889 8.509 13.099  89.95 147.60 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.019     2599        13.754 8.509 22.889  90.02 149.32 90.01

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.098660   8.509002  13.754486  89.9893 116.9218  89.9493
ZERR    4.00   0.000796   0.000520   0.000444   0.0098   0.0036   0.0049
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1891202-   163650      479      474      141    3.4    316747.47    45.31    0.014    0.015
    162684-    91226      440      436      141    3.1    123203.45    35.65    0.019    0.019
     91096-    53542      427      423      141    3.0     71667.92    29.91    0.023    0.025
     53435-    32210      413      410      141    2.9     41225.70    24.11    0.031    0.033
     31985-    19468      384      380      141    2.7     25250.01    19.66    0.035    0.037
     19318-    10978      392      390      141    2.8     14418.19    14.94    0.047    0.049
     10861-     5168      401      397      141    2.8      7402.33    10.72    0.063    0.065
      5148-     1941      429      426      141    3.0      3486.41     7.20    0.092    0.102
      1921-      250      419      416      141    3.0       943.67     3.16    0.182    0.200
       245-     -339      303      302      150    2.0        71.12     0.41    0.620    0.879
-------------------------------------------------------------------------------------------
   1891202-     -339     4087     4054     1419    2.9     66879.42    20.13    0.020    0.021
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.76      286      282      141             2.0    185326.32    34.29    0.013    0.014     0.020
1.75-1.39      575      572      141             4.1    113773.68    26.84    0.018    0.018     0.025
1.39-1.22      636      633      141             4.5     82457.16    21.05    0.020    0.023     0.029
1.22-1.10      606      603      141             4.3     59703.83    18.16    0.023    0.025     0.034
1.10-1.03      413      409      141             2.9     42376.81    16.00    0.024    0.026     0.039
1.03-0.96      336      334      141             2.4     40475.70    16.02    0.026    0.028     0.039
0.96-0.91      344      341      141             2.4     34931.09    16.49    0.023    0.025     0.040
0.91-0.87      361      357      141             2.5     29118.82    16.38    0.026    0.027     0.040
0.87-0.84      317      312      141             2.2     25029.30    16.56    0.027    0.028     0.038
0.84-0.79      213      211      150             1.4     21918.14    17.94    0.032    0.033     0.037
------------------------------------------------------------------------------------------------------
 inf-0.79     4087     4054     1419             2.9     66879.42    20.13    0.020    0.021     0.029
 inf-0.84     3886     3855     1275             3.0     69186.56    20.24    0.020    0.021     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.76      282      157      141   89.8      2.0    185326.32    53.38    0.013    0.013
1.75-1.39      572      144      141   97.9      4.1    113773.68    59.87    0.018    0.013
1.39-1.22      633      141      141  100.0      4.5     82457.16    46.84    0.020    0.014
1.22-1.10      603      141      141  100.0      4.3     59703.83    39.43    0.023    0.017
1.10-1.03      409      144      141   97.9      2.9     42376.81    29.32    0.024    0.022
1.03-0.96      334      143      141   98.6      2.4     40475.70    26.40    0.026    0.025
0.96-0.91      341      151      141   93.4      2.4     34931.09    27.40    0.023    0.025
0.91-0.87      357      142      141   99.3      2.5     29118.82    27.31    0.026    0.025
0.87-0.84      312      148      141   95.3      2.2     25029.30    26.20    0.027    0.025
0.84-0.79      211      237      150   63.3      1.4     21918.14    23.04    0.032    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     4054     1548     1419   91.7      2.9     66879.42    38.40    0.020    0.017
 inf-0.84     3855     1318     1275   96.7      3.0     69186.56    39.20    0.020    0.017
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.06558 8.50461 14.04744 90.01362 119.37438 89.92258
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:44:23 2024)
ID: 15908; threads 114; handles 6814; mem 847072.00 (6941100.00)kB; time: 12w 4d 20h 47m 31s

MEMORY INFO: Memory PF:20534.0, Ph:12200.0, V:6778.0;  
MEMORY INFO: Process info - Handles: 6815, Memory: PF:827.2,peak PF: 1472.8, WS: 622.9, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20536.0, Ph:12200.0, V:6780.0;  
MEMORY INFO: Process info - Handles: 6815, Memory: PF:829.0,peak PF: 1472.8, WS: 624.7, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:44:23 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000008    0.000012    0.000008 )
      -0.051560   -0.116815    0.048314   (  0.000006    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000011    0.000007 )
     13.06178 (    0.00079 )     8.54340 (    0.00052 )    14.10224 (    0.00087 )
     89.93928 (    0.00498 )   119.45447 (    0.00635 )    89.58629 (    0.00494 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
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DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
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DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:44:23 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000008    0.000012    0.000008 )
      -0.051560   -0.116815    0.048314   (  0.000006    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000008    0.000011    0.000007 )
   M - matrix:
       0.018175    0.000011    0.008277   (  0.000002    0.000002    0.000001 )
       0.000011    0.032779   -0.000015   (  0.000002    0.000004    0.000002 )
       0.008277   -0.000015    0.015780   (  0.000001    0.000002    0.000002 )
    unit cell:
      13.0618(8)   8.5434(5) 14.1022(9)       
      89.939(5)  119.454(6)  89.586(5)  
      V = 1370.24(14) 
    unit cell:
      13.0963(11)   8.5050(5) 14.0626(11)       
      90.0        119.231(11) 90.0        
      V = 1366.88(18) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        34    |    1.154 ( 0.154)   |    0.801 ( 0.209)   |    0.546 ( 0.290)   |
  1.52- 1.38  |        34    |    1.118 ( 0.162)   |    0.756 ( 0.186)   |    0.559 ( 0.199)   |
  1.38- 1.27  |        34    |    1.084 ( 0.225)   |    0.750 ( 0.172)   |    0.622 ( 0.193)   |
  1.26- 1.19  |        34    |    1.095 ( 0.144)   |    0.768 ( 0.105)   |    0.583 ( 0.156)   |
  1.18- 1.10  |        34    |    1.166 ( 0.169)   |    0.869 ( 0.130)   |    0.547 ( 0.162)   |
  1.10- 1.05  |        34    |    1.162 ( 0.210)   |    0.908 ( 0.132)   |    0.620 ( 0.161)   |
  1.05- 0.96  |        34    |    1.133 ( 0.169)   |    1.066 ( 0.135)   |    0.628 ( 0.248)   |
  0.95- 0.91  |        34    |    1.099 ( 0.239)   |    1.143 ( 0.171)   |    0.744 ( 0.234)   |
  0.91- 0.85  |        34    |    1.145 ( 0.160)   |    1.156 ( 0.169)   |    0.881 ( 0.187)   |
  0.85- 0.81  |        29    |    1.209 ( 0.154)   |    1.076 ( 0.141)   |    0.984 ( 0.245)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       335    |    1.135 ( 0.185)   |    0.927 ( 0.223)   |    0.667 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.36  |        31    |    1.073 ( 0.139)   |    0.743 ( 0.136)   |    0.605 ( 0.279)   |
  1.35- 1.27  |        31    |    1.153 ( 0.239)   |    0.796 ( 0.179)   |    0.538 ( 0.249)   |
  1.27- 1.18  |        31    |    1.141 ( 0.230)   |    0.807 ( 0.162)   |    0.547 ( 0.187)   |
  1.17- 1.13  |        31    |    1.083 ( 0.233)   |    0.847 ( 0.158)   |    0.565 ( 0.239)   |
  1.13- 1.06  |        31    |    1.143 ( 0.167)   |    0.881 ( 0.111)   |    0.600 ( 0.170)   |
  1.06- 1.01  |        31    |    1.099 ( 0.224)   |    0.987 ( 0.154)   |    0.623 ( 0.150)   |
  1.00- 0.92  |        31    |    1.102 ( 0.160)   |    1.055 ( 0.176)   |    0.673 ( 0.169)   |
  0.92- 0.89  |        31    |    1.182 ( 0.279)   |    1.179 ( 0.181)   |    0.785 ( 0.198)   |
  0.89- 0.85  |        31    |    1.256 ( 0.185)   |    1.188 ( 0.196)   |    0.909 ( 0.206)   |
  0.84- 0.80  |        33    |    1.229 ( 0.260)   |    1.058 ( 0.252)   |    1.112 ( 0.496)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       312    |    1.147 ( 0.224)   |    0.955 ( 0.232)   |    0.698 ( 0.312)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 12 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 1.50  |        11    |    1.019 ( 0.059)   |    0.663 ( 0.086)   |    0.669 ( 0.218)   |
  1.49- 1.37  |        11    |    1.106 ( 0.184)   |    0.740 ( 0.152)   |    0.601 ( 0.209)   |
  1.35- 1.26  |        11    |    1.144 ( 0.080)   |    0.821 ( 0.136)   |    0.458 ( 0.196)   |
  1.24- 1.14  |        11    |    1.169 ( 0.152)   |    0.881 ( 0.179)   |    0.572 ( 0.155)   |
  1.13- 1.07  |        11    |    1.119 ( 0.106)   |    0.859 ( 0.072)   |    0.744 ( 0.309)   |
  1.06- 0.97  |        11    |    1.140 ( 0.221)   |    0.979 ( 0.107)   |    0.618 ( 0.087)   |
  0.97- 0.93  |        11    |    1.182 ( 0.168)   |    1.107 ( 0.129)   |    0.712 ( 0.141)   |
  0.93- 0.89  |        11    |    1.162 ( 0.251)   |    1.083 ( 0.212)   |    0.739 ( 0.142)   |
  0.89- 0.86  |        11    |    1.207 ( 0.153)   |    1.077 ( 0.181)   |    0.932 ( 0.135)   |
  0.85- 0.83  |         7    |    1.109 ( 0.200)   |    0.926 ( 0.271)   |    0.839 ( 0.270)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 0.83  |       106    |    1.137 ( 0.174)   |    0.913 ( 0.214)   |    0.683 ( 0.232)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 13 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=95, end=144,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_95.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_95.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_95.rpb
PROFFITPEAK info: 314 peaks in the peak location table
UB fit with 165 obs out of 167 (total:167,skipped:0) (98.80%)
   UB - matrix:
       0.058206    0.090581    0.108538   (  0.000032    0.000129    0.000054 )
      -0.051242   -0.116992    0.048110   (  0.000028    0.000112    0.000047 )
       0.110078   -0.102871    0.040020   (  0.000029    0.000116    0.000048 )
   M - matrix:
       0.018131   -0.000057    0.008258   (  0.000008    0.000017    0.000008 )
      -0.000057    0.032474    0.000086   (  0.000017    0.000042    0.000018 )
       0.008258    0.000086    0.015697   (  0.000008    0.000018    0.000013 )
    unit cell:
      13.121(6)   8.549(4) 14.101(7)       
      90.33(4)  119.31(5)  89.72(4)  
      V = 1379(1) 
UB fit with 165 obs out of 167 (total:167,skipped:0) (98.80%)
   UB - matrix:
       0.058206    0.090581    0.108538   (  0.000032    0.000129    0.000054 )
      -0.051242   -0.116992    0.048110   (  0.000028    0.000112    0.000047 )
       0.110078   -0.102871    0.040020   (  0.000029    0.000116    0.000048 )
   M - matrix:
       0.018131   -0.000057    0.008258   (  0.000008    0.000017    0.000008 )
      -0.000057    0.032474    0.000086   (  0.000017    0.000042    0.000018 )
       0.008258    0.000086    0.015697   (  0.000008    0.000018    0.000013 )
    unit cell:
      13.121(6)   8.549(4) 14.101(7)       
      90.33(4)  119.31(5)  89.72(4)  
      V = 1379(1) 
OTKP changes: 81 1 1 1 
   No constraint
   UB - matrix:
       0.058417    0.090132    0.108983   (  0.000031    0.000124    0.000052 )
      -0.052088   -0.117535    0.047839   (  0.000018    0.000074    0.000031 )
       0.109901   -0.104000    0.040257   (  0.000022    0.000088    0.000037 )
   M - matrix:
       0.018204   -0.000042    0.008299   (  0.000006    0.000013    0.000006 )
      -0.000042    0.032754    0.000013   (  0.000013    0.000034    0.000016 )
       0.008299    0.000013    0.015787   (  0.000006    0.000016    0.000012 )
   Constraint
   UB - matrix:
       0.058417    0.090132    0.108983   (  0.000031    0.000124    0.000052 )
      -0.052088   -0.117535    0.047839   (  0.000018    0.000074    0.000031 )
       0.109901   -0.104000    0.040257   (  0.000022    0.000088    0.000037 )
   M - matrix:
       0.018186    0.000000    0.008282   (  0.000006    0.000000    0.000009 )
       0.000000    0.032976    0.000000   (  0.000000    0.000103    0.000000 )
       0.008282    0.000000    0.015763   (  0.000009    0.000000    0.000017 )
UB fit with 167 obs out of 167 (total:167,skipped:0) (100.00%)
    unit cell:
      13.095(4)   8.512(3) 14.061(6)       
      90.09(3)  119.31(4)  89.87(3)  
      V = 1366.7(9) 
    unit cell:
      13.108(5)   8.490(13) 14.079(11)       
      90.0      119.28(7)   90.0       
      V = 1367(2) 
UB fit with 167 obs out of 167 (total:167,skipped:0) (100.00%)
   UB - matrix:
       0.058417    0.090132    0.108983   (  0.000031    0.000124    0.000052 )
      -0.052088   -0.117535    0.047839   (  0.000018    0.000074    0.000031 )
       0.109901   -0.104000    0.040257   (  0.000022    0.000088    0.000037 )
   M - matrix:
       0.018204   -0.000042    0.008299   (  0.000006    0.000013    0.000006 )
      -0.000042    0.032754    0.000013   (  0.000013    0.000034    0.000016 )
       0.008299    0.000013    0.015787   (  0.000006    0.000016    0.000012 )
    unit cell:
      13.095(4)   8.512(3) 14.061(6)       
      90.09(3)  119.31(4)  89.87(3)  
      V = 1366.7(9) 
OTKP changes: 81 1 1 1 
   No constraint
   UB - matrix:
       0.058418    0.090131    0.108984   (  0.000031    0.000124    0.000052 )
      -0.052089   -0.117535    0.047839   (  0.000018    0.000074    0.000031 )
       0.109901   -0.104002    0.040257   (  0.000022    0.000087    0.000037 )
   M - matrix:
       0.018204   -0.000042    0.008299   (  0.000006    0.000013    0.000006 )
      -0.000042    0.032754    0.000013   (  0.000013    0.000034    0.000016 )
       0.008299    0.000013    0.015787   (  0.000006    0.000016    0.000012 )
   Constraint
   UB - matrix:
       0.058418    0.090131    0.108984   (  0.000031    0.000124    0.000052 )
      -0.052089   -0.117535    0.047839   (  0.000018    0.000074    0.000031 )
       0.109901   -0.104002    0.040257   (  0.000022    0.000087    0.000037 )
   M - matrix:
       0.018187    0.000000    0.008282   (  0.000006    0.000000    0.000009 )
       0.000000    0.032976    0.000000   (  0.000000    0.000103    0.000000 )
       0.008282    0.000000    0.015763   (  0.000009    0.000000    0.000017 )
UB fit with 167 obs out of 167 (total:167,skipped:0) (100.00%)
    unit cell:
      13.095(4)   8.512(3) 14.061(6)       
      90.09(3)  119.31(4)  89.87(3)  
      V = 1366.7(9) 
    unit cell:
      13.108(5)   8.490(13) 14.079(11)       
      90.0      119.28(7)   90.0       
      V = 1367(2) 
167 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.758)
HKL list info: 1065 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058418    0.090131    0.108984   (  0.000031    0.000124    0.000052 )
      -0.052089   -0.117535    0.047839   (  0.000018    0.000074    0.000031 )
       0.109901   -0.104002    0.040257   (  0.000022    0.000087    0.000037 )
   M - matrix:
       0.018204   -0.000042    0.008299   (  0.000006    0.000013    0.000006 )
      -0.000042    0.032754    0.000013   (  0.000013    0.000034    0.000016 )
       0.008299    0.000013    0.015787   (  0.000006    0.000016    0.000012 )
   Constraint
   UB - matrix:
       0.058418    0.090131    0.108984   (  0.000031    0.000124    0.000052 )
      -0.052089   -0.117535    0.047839   (  0.000018    0.000074    0.000031 )
       0.109901   -0.104002    0.040257   (  0.000022    0.000087    0.000037 )
   M - matrix:
       0.018187    0.000000    0.008282   (  0.000006    0.000000    0.000009 )
       0.000000    0.032976    0.000000   (  0.000000    0.000103    0.000000 )
       0.008282    0.000000    0.015763   (  0.000009    0.000000    0.000017 )
UB fit with 167 obs out of 167 (total:167,skipped:0) (100.00%)
    unit cell:
      13.095(4)   8.512(3) 14.061(6)       
      90.09(3)  119.31(4)  89.87(3)  
      V = 1366.7(9) 
    unit cell:
      13.108(5)   8.490(13) 14.079(11)       
      90.0      119.28(7)   90.0       
      V = 1367(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 167 obs out of 167 (total:167,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=95, end=144,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_95.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_95.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_95.rpb
32 of 269 peaks identified as outliers and rejected
237 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
237 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13.tabbin file
237 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.50  |        24    |    1.052 ( 0.164)   |    0.702 ( 0.168)   |    0.582 ( 0.233)   |
  1.50- 1.37  |        24    |    1.103 ( 0.135)   |    0.767 ( 0.143)   |    0.533 ( 0.318)   |
  1.37- 1.25  |        24    |    1.088 ( 0.177)   |    0.756 ( 0.113)   |    0.599 ( 0.180)   |
  1.25- 1.17  |        24    |    1.096 ( 0.150)   |    0.815 ( 0.150)   |    0.597 ( 0.152)   |
  1.16- 1.10  |        24    |    1.100 ( 0.199)   |    0.849 ( 0.144)   |    0.665 ( 0.211)   |
  1.10- 1.00  |        24    |    1.108 ( 0.213)   |    0.929 ( 0.136)   |    0.636 ( 0.114)   |
  1.00- 0.95  |        24    |    1.054 ( 0.168)   |    1.134 ( 0.157)   |    0.719 ( 0.172)   |
  0.95- 0.90  |        24    |    1.186 ( 0.190)   |    1.172 ( 0.175)   |    0.846 ( 0.240)   |
  0.90- 0.87  |        24    |    1.155 ( 0.191)   |    1.199 ( 0.147)   |    0.829 ( 0.146)   |
  0.86- 0.81  |        21    |    1.149 ( 0.155)   |    1.154 ( 0.144)   |    1.067 ( 0.242)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       237    |    1.109 ( 0.181)   |    0.945 ( 0.238)   |    0.703 ( 0.257)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
   UB - matrix:
       0.058416    0.090007    0.108879   (  0.000008    0.000031    0.000014 )
      -0.052059   -0.117690    0.047875   (  0.000007    0.000028    0.000012 )
       0.109834   -0.103833    0.040122   (  0.000007    0.000027    0.000012 )
   M - matrix:
       0.018186   -0.000020    0.008275   (  0.000002    0.000004    0.000002 )
      -0.000020    0.032733   -0.000001   (  0.000004    0.000010    0.000004 )
       0.008275   -0.000001    0.015756   (  0.000002    0.000004    0.000003 )
    unit cell:
      13.0949(15)   8.5150(10) 14.0684(18)       
      90.024(10)  119.263(13)  89.948(9)   
      V = 1368.5(3) 
OTKP changes: 237 1 1 1 
   No constraint
   UB - matrix:
       0.058381    0.089954    0.108975   (  0.000009    0.000034    0.000015 )
      -0.052195   -0.117775    0.047823   (  0.000006    0.000022    0.000009 )
       0.109912   -0.104044    0.040248   (  0.000007    0.000026    0.000011 )
   M - matrix:
       0.018213   -0.000037    0.008290   (  0.000002    0.000004    0.000002 )
      -0.000037    0.032788   -0.000017   (  0.000004    0.000010    0.000004 )
       0.008290   -0.000017    0.015782   (  0.000002    0.000004    0.000003 )
   Constraint
   UB - matrix:
       0.058381    0.089954    0.108975   (  0.000009    0.000034    0.000015 )
      -0.052195   -0.117775    0.047823   (  0.000006    0.000022    0.000009 )
       0.109912   -0.104044    0.040248   (  0.000007    0.000026    0.000011 )
   M - matrix:
       0.018211    0.000000    0.008292   (  0.000002    0.000000    0.000003 )
       0.000000    0.032754    0.000000   (  0.000000    0.000033    0.000000 )
       0.008292    0.000000    0.015792   (  0.000003    0.000000    0.000006 )
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
    unit cell:
      13.0861(13)   8.5079(9) 14.0578(18)       
      89.999(10)  119.271(12) 89.925(8)   
      V = 1365.3(3) 
    unit cell:
      13.0859(16)   8.511(4) 14.053(4)       
      90.0        119.27(2)  90.0      
      V = 1365.3(8) 

*** 3D peak analysis started - run 13 (2nd cycle) ***
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.712)
HKL list info: 1067 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058381    0.089954    0.108975   (  0.000009    0.000034    0.000015 )
      -0.052195   -0.117775    0.047823   (  0.000006    0.000022    0.000009 )
       0.109912   -0.104044    0.040248   (  0.000007    0.000026    0.000011 )
   M - matrix:
       0.018213   -0.000037    0.008290   (  0.000002    0.000004    0.000002 )
      -0.000037    0.032788   -0.000017   (  0.000004    0.000010    0.000004 )
       0.008290   -0.000017    0.015782   (  0.000002    0.000004    0.000003 )
   Constraint
   UB - matrix:
       0.058381    0.089954    0.108975   (  0.000009    0.000034    0.000015 )
      -0.052195   -0.117775    0.047823   (  0.000006    0.000022    0.000009 )
       0.109912   -0.104044    0.040248   (  0.000007    0.000026    0.000011 )
   M - matrix:
       0.018211    0.000000    0.008292   (  0.000002    0.000000    0.000003 )
       0.000000    0.032754    0.000000   (  0.000000    0.000033    0.000000 )
       0.008292    0.000000    0.015792   (  0.000003    0.000000    0.000006 )
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
    unit cell:
      13.0861(13)   8.5079(9) 14.0578(18)       
      89.999(10)  119.271(12) 89.925(8)   
      V = 1365.3(3) 
    unit cell:
      13.0859(16)   8.511(4) 14.053(4)       
      90.0        119.27(2)  90.0      
      V = 1365.3(8) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=95, end=144,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_95.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_95.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_95.rpb
32 of 269 peaks identified as outliers and rejected
237 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
237 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13.tabbin file
237 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.51  |        24    |    1.100 ( 0.217)   |    0.703 ( 0.251)   |    0.638 ( 0.193)   |
  1.51- 1.39  |        24    |    1.120 ( 0.147)   |    0.780 ( 0.154)   |    0.538 ( 0.281)   |
  1.39- 1.25  |        24    |    1.071 ( 0.168)   |    0.750 ( 0.137)   |    0.591 ( 0.195)   |
  1.25- 1.17  |        24    |    1.097 ( 0.160)   |    0.792 ( 0.117)   |    0.578 ( 0.176)   |
  1.17- 1.10  |        24    |    1.125 ( 0.177)   |    0.814 ( 0.093)   |    0.598 ( 0.206)   |
  1.09- 1.00  |        24    |    1.077 ( 0.194)   |    0.950 ( 0.139)   |    0.640 ( 0.110)   |
  0.99- 0.95  |        24    |    1.026 ( 0.142)   |    1.079 ( 0.168)   |    0.696 ( 0.134)   |
  0.94- 0.90  |        24    |    1.173 ( 0.196)   |    1.114 ( 0.145)   |    0.863 ( 0.245)   |
  0.90- 0.86  |        24    |    1.159 ( 0.134)   |    1.223 ( 0.145)   |    0.882 ( 0.173)   |
  0.86- 0.81  |        21    |    1.167 ( 0.186)   |    1.136 ( 0.144)   |    1.067 ( 0.277)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       237    |    1.111 ( 0.179)   |    0.932 ( 0.237)   |    0.705 ( 0.259)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 14 ***
BACKGROUND INFO: Ranges
  - Red run list: start=2, end=80, width=0.500
  - Required frames: #=50, start=2, end=51,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_2.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_2.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_2.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=2, end=80, width=0.500
  - Required frames: #=50, start=52, end=101,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_31.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.rpb
PROFFITPEAK info: 153 peaks in the peak location table
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
   UB - matrix:
       0.058068    0.090332    0.108531   (  0.000043    0.000157    0.000093 )
      -0.051600   -0.117144    0.048043   (  0.000047    0.000175    0.000103 )
       0.110153   -0.102698    0.040681   (  0.000039    0.000145    0.000086 )
   M - matrix:
       0.018168   -0.000022    0.008304   (  0.000011    0.000022    0.000013 )
      -0.000022    0.032429   -0.000002   (  0.000022    0.000058    0.000026 )
       0.008304   -0.000002    0.015742   (  0.000013    0.000026    0.000024 )
    unit cell:
      13.120(9)   8.555(6) 14.095(12)       
      90.02(6)  119.41(8)  89.94(6)   
      V = 1378(2) 
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
   UB - matrix:
       0.058068    0.090332    0.108531   (  0.000043    0.000157    0.000093 )
      -0.051600   -0.117144    0.048043   (  0.000047    0.000175    0.000103 )
       0.110153   -0.102698    0.040681   (  0.000039    0.000145    0.000086 )
   M - matrix:
       0.018168   -0.000022    0.008304   (  0.000011    0.000022    0.000013 )
      -0.000022    0.032429   -0.000002   (  0.000022    0.000058    0.000026 )
       0.008304   -0.000002    0.015742   (  0.000013    0.000026    0.000024 )
    unit cell:
      13.120(9)   8.555(6) 14.095(12)       
      90.02(6)  119.41(8)  89.94(6)   
      V = 1378(2) 
OTKP changes: 54 1 1 1 
   No constraint
   UB - matrix:
       0.058516    0.090019    0.109354   (  0.000036    0.000132    0.000078 )
      -0.052197   -0.117838    0.047941   (  0.000036    0.000132    0.000078 )
       0.109842   -0.104483    0.040226   (  0.000029    0.000105    0.000062 )
   M - matrix:
       0.018214   -0.000058    0.008315   (  0.000008    0.000017    0.000010 )
      -0.000058    0.032906   -0.000008   (  0.000017    0.000045    0.000021 )
       0.008315   -0.000008    0.015875   (  0.000010    0.000021    0.000019 )
   Constraint
   UB - matrix:
       0.058516    0.090019    0.109354   (  0.000036    0.000132    0.000078 )
      -0.052197   -0.117838    0.047941   (  0.000036    0.000132    0.000078 )
       0.109842   -0.104483    0.040226   (  0.000029    0.000105    0.000062 )
   M - matrix:
       0.018210    0.000000    0.008298   (  0.000007    0.000000    0.000011 )
       0.000000    0.032703    0.000000   (  0.000000    0.000054    0.000000 )
       0.008298    0.000000    0.015770   (  0.000011    0.000000    0.000042 )
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
    unit cell:
      13.086(7)   8.493(5) 14.017(9)       
      90.05(5)  119.28(6)  89.86(4)  
      V = 1359(1) 
    unit cell:
      13.063(7)   8.499(7) 14.04(2)       
      90.0      119.32(14) 90.0     
      V = 1359(3) 
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
   UB - matrix:
       0.058516    0.090019    0.109354   (  0.000036    0.000132    0.000078 )
      -0.052197   -0.117838    0.047941   (  0.000036    0.000132    0.000078 )
       0.109842   -0.104483    0.040226   (  0.000029    0.000105    0.000062 )
   M - matrix:
       0.018214   -0.000058    0.008315   (  0.000008    0.000017    0.000010 )
      -0.000058    0.032906   -0.000008   (  0.000017    0.000045    0.000021 )
       0.008315   -0.000008    0.015875   (  0.000010    0.000021    0.000019 )
    unit cell:
      13.086(7)   8.493(5) 14.017(9)       
      90.05(5)  119.28(6)  89.86(4)  
      V = 1359(1) 
OTKP changes: 54 1 1 1 
   No constraint
   UB - matrix:
       0.058517    0.090018    0.109355   (  0.000036    0.000132    0.000078 )
      -0.052197   -0.117839    0.047941   (  0.000036    0.000132    0.000078 )
       0.109842   -0.104485    0.040226   (  0.000029    0.000105    0.000062 )
   M - matrix:
       0.018214   -0.000058    0.008315   (  0.000008    0.000017    0.000010 )
      -0.000058    0.032907   -0.000008   (  0.000017    0.000045    0.000021 )
       0.008315   -0.000008    0.015875   (  0.000010    0.000021    0.000019 )
   Constraint
   UB - matrix:
       0.058517    0.090018    0.109355   (  0.000036    0.000132    0.000078 )
      -0.052197   -0.117839    0.047941   (  0.000036    0.000132    0.000078 )
       0.109842   -0.104485    0.040226   (  0.000029    0.000105    0.000062 )
   M - matrix:
       0.018211    0.000000    0.008298   (  0.000007    0.000000    0.000011 )
       0.000000    0.032703    0.000000   (  0.000000    0.000054    0.000000 )
       0.008298    0.000000    0.015770   (  0.000011    0.000000    0.000042 )
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
    unit cell:
      13.086(7)   8.493(5) 14.017(9)       
      90.05(5)  119.28(6)  89.86(4)  
      V = 1359(1) 
    unit cell:
      13.063(7)   8.499(7) 14.04(2)       
      90.0      119.32(14) 90.0     
      V = 1359(3) 
85 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"
Run 14 Omega scan: (31.500 - 71.000,79 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.578)
HKL list info: 767 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=    -90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=2, end=80, width=0.500
  - Required frames: #=50, start=2, end=51,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_2.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_2.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_2.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=2, end=80, width=0.500
  - Required frames: #=50, start=52, end=101,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.rpb
19 of 137 peaks identified as outliers and rejected
118 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
118 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14.tabbin file
118 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.35  |        12    |    1.105 ( 0.131)   |    0.774 ( 0.153)   |    0.616 ( 0.228)   |
  1.33- 1.25  |        12    |    1.128 ( 0.132)   |    0.778 ( 0.192)   |    0.507 ( 0.183)   |
  1.25- 1.14  |        12    |    1.094 ( 0.129)   |    0.858 ( 0.070)   |    0.566 ( 0.169)   |
  1.14- 1.10  |        12    |    1.142 ( 0.129)   |    0.913 ( 0.157)   |    0.473 ( 0.198)   |
  1.10- 1.03  |        12    |    0.997 ( 0.200)   |    0.943 ( 0.121)   |    0.703 ( 0.205)   |
  1.03- 0.97  |        12    |    1.121 ( 0.138)   |    1.053 ( 0.174)   |    0.762 ( 0.249)   |
  0.96- 0.91  |        12    |    1.168 ( 0.222)   |    1.175 ( 0.148)   |    0.764 ( 0.190)   |
  0.91- 0.86  |        12    |    1.169 ( 0.114)   |    1.229 ( 0.159)   |    0.771 ( 0.121)   |
  0.86- 0.84  |        12    |    1.122 ( 0.218)   |    1.031 ( 0.294)   |    0.941 ( 0.273)   |
  0.84- 0.80  |        10    |    1.208 ( 0.220)   |    1.015 ( 0.168)   |    1.005 ( 0.171)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       118    |    1.124 ( 0.176)   |    0.976 ( 0.227)   |    0.706 ( 0.261)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
       0.058537    0.090000    0.109160   (  0.000012    0.000043    0.000026 )
      -0.052112   -0.117962    0.047939   (  0.000010    0.000035    0.000021 )
       0.109797   -0.104329    0.040026   (  0.000008    0.000030    0.000019 )
   M - matrix:
       0.018197   -0.000039    0.008286   (  0.000003    0.000005    0.000003 )
      -0.000039    0.032900   -0.000006   (  0.000005    0.000013    0.000006 )
       0.008286   -0.000006    0.015816   (  0.000003    0.000006    0.000006 )
    unit cell:
      13.0876(19)   8.4935(14) 14.038(3)        
      90.033(15)  119.238(18)  89.903(13) 
      V = 1361.7(4) 
OTKP changes: 118 1 1 1 
   No constraint
   UB - matrix:
       0.058490    0.089728    0.109104   (  0.000010    0.000036    0.000022 )
      -0.052192   -0.117873    0.047814   (  0.000006    0.000022    0.000014 )
       0.109967   -0.104234    0.040242   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.018238   -0.000062    0.008311   (  0.000002    0.000004    0.000003 )
      -0.000062    0.032810   -0.000041   (  0.000004    0.000010    0.000005 )
       0.008311   -0.000041    0.015809   (  0.000003    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058490    0.089728    0.109104   (  0.000010    0.000036    0.000022 )
      -0.052192   -0.117873    0.047814   (  0.000006    0.000022    0.000014 )
       0.109967   -0.104234    0.040242   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.018225    0.000000    0.008303   (  0.000002    0.000000    0.000004 )
       0.000000    0.032622    0.000000   (  0.000000    0.000019    0.000000 )
       0.008303    0.000000    0.015810   (  0.000004    0.000000    0.000016 )
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
    unit cell:
      13.0818(15)   8.5051(12) 14.051(2)        
      89.964(12)  119.306(14)  89.891(10) 
      V = 1363.2(3) 
    unit cell:
      13.071(3)   8.521(2) 14.033(9)       
      90.0      119.29(5)  90.0      
      V = 1363(1) 

*** 3D peak analysis started - run 14 (2nd cycle) ***
Run 14 Omega scan: (31.500 - 71.000,79 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.674)
HKL list info: 767 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058490    0.089728    0.109104   (  0.000010    0.000036    0.000022 )
      -0.052192   -0.117873    0.047814   (  0.000006    0.000022    0.000014 )
       0.109967   -0.104234    0.040242   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.018238   -0.000062    0.008311   (  0.000002    0.000004    0.000003 )
      -0.000062    0.032810   -0.000041   (  0.000004    0.000010    0.000005 )
       0.008311   -0.000041    0.015809   (  0.000003    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058490    0.089728    0.109104   (  0.000010    0.000036    0.000022 )
      -0.052192   -0.117873    0.047814   (  0.000006    0.000022    0.000014 )
       0.109967   -0.104234    0.040242   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.018225    0.000000    0.008303   (  0.000002    0.000000    0.000004 )
       0.000000    0.032622    0.000000   (  0.000000    0.000019    0.000000 )
       0.008303    0.000000    0.015810   (  0.000004    0.000000    0.000016 )
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
    unit cell:
      13.0818(15)   8.5051(12) 14.051(2)        
      89.964(12)  119.306(14)  89.891(10) 
      V = 1363.2(3) 
    unit cell:
      13.071(3)   8.521(2) 14.033(9)       
      90.0      119.29(5)  90.0      
      V = 1363(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=    -90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=2, end=80, width=0.500
  - Required frames: #=50, start=2, end=51,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_2.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_2.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_2.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=2, end=80, width=0.500
  - Required frames: #=50, start=52, end=101,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.rpb
19 of 138 peaks identified as outliers and rejected
119 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
119 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14.tabbin file
119 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.50- 1.35  |        12    |    1.103 ( 0.126)   |    0.806 ( 0.192)   |    0.592 ( 0.231)   |
  1.35- 1.26  |        12    |    1.129 ( 0.161)   |    0.736 ( 0.173)   |    0.509 ( 0.228)   |
  1.25- 1.15  |        12    |    1.121 ( 0.147)   |    0.869 ( 0.082)   |    0.611 ( 0.146)   |
  1.14- 1.10  |        12    |    1.128 ( 0.158)   |    0.941 ( 0.232)   |    0.567 ( 0.231)   |
  1.10- 1.03  |        12    |    1.038 ( 0.152)   |    0.904 ( 0.129)   |    0.572 ( 0.120)   |
  1.03- 0.99  |        12    |    1.096 ( 0.171)   |    0.933 ( 0.091)   |    0.783 ( 0.298)   |
  0.99- 0.91  |        12    |    1.183 ( 0.230)   |    1.177 ( 0.157)   |    0.743 ( 0.190)   |
  0.91- 0.87  |        12    |    1.149 ( 0.165)   |    1.243 ( 0.144)   |    0.781 ( 0.130)   |
  0.86- 0.84  |        12    |    1.151 ( 0.221)   |    1.018 ( 0.273)   |    0.936 ( 0.282)   |
  0.84- 0.79  |        11    |    1.091 ( 0.369)   |    0.967 ( 0.220)   |    0.993 ( 0.176)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.50- 0.79  |       119    |    1.119 ( 0.203)   |    0.959 ( 0.232)   |    0.706 ( 0.263)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.2  |       299    |    1.101 ( 0.162)   |    0.975 ( 0.239)   |    0.705 ( 0.263)   |
 10.2-13.0  |       299    |    1.106 ( 0.178)   |    0.975 ( 0.220)   |    0.676 ( 0.267)   |
 13.0-16.4  |       299    |    1.120 ( 0.171)   |    0.970 ( 0.223)   |    0.688 ( 0.294)   |
 16.4-19.5  |       299    |    1.103 ( 0.179)   |    0.963 ( 0.237)   |    0.710 ( 0.313)   |
 19.5-22.2  |       299    |    1.121 ( 0.185)   |    0.924 ( 0.228)   |    0.669 ( 0.267)   |
 22.2-24.5  |       299    |    1.118 ( 0.191)   |    0.924 ( 0.218)   |    0.657 ( 0.269)   |
 24.6-27.8  |       299    |    1.131 ( 0.192)   |    0.904 ( 0.203)   |    0.636 ( 0.268)   |
 27.8-32.0  |       299    |    1.143 ( 0.218)   |    0.883 ( 0.210)   |    0.652 ( 0.239)   |
 32.0-35.1  |       299    |    1.131 ( 0.219)   |    0.849 ( 0.206)   |    0.634 ( 0.229)   |
 35.1-44.0  |       297    |    1.156 ( 0.212)   |    0.806 ( 0.200)   |    0.572 ( 0.186)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      2988    |    1.123 ( 0.192)   |    0.917 ( 0.226)   |    0.660 ( 0.264)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0014 b=0.97
 e2 dimension: a=-0.0058 b=1.13
 e3 dimension: a=-0.0052 b=1.12

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       104
Maximum peak integral for reflections I/sig<=    100 - raw:      7849 lp-corr:      9767
Maximum peak integral for reflections I/sig<=  10000 - raw:      7849 lp-corr:      9767
PROFFITPEAK - Finished at Mon Feb 19 09:44:30 2024
PROFFITMAIN - Started at Mon Feb 19 09:44:30 2024
OTKP changes: 2967 5 9 8 
OTKP changes: 2967 5 9 8 
   No constraint
   UB - matrix:
       0.058607    0.090030    0.108872   (  0.000005    0.000008    0.000005 )
      -0.051893   -0.117668    0.048146   (  0.000004    0.000007    0.000004 )
       0.109806   -0.103747    0.040022   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018185   -0.000009    0.008277   (  0.000001    0.000001    0.000001 )
      -0.000009    0.032715   -0.000016   (  0.000001    0.000003    0.000001 )
       0.008277   -0.000016    0.015773   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.058607    0.090030    0.108872   (  0.000005    0.000008    0.000005 )
      -0.051893   -0.117668    0.048146   (  0.000004    0.000007    0.000004 )
       0.109806   -0.103747    0.040022   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018183    0.000000    0.008269   (  0.000001    0.000000    0.000001 )
       0.000000    0.032730    0.000000   (  0.000000    0.000002    0.000000 )
       0.008269    0.000000    0.015756   (  0.000001    0.000000    0.000001 )
UB fit with 2988 obs out of 2988 (total:2988,skipped:0) (100.00%)
    unit cell:
      13.0943(6)   8.5174(4) 14.0600(6)       
      89.967(3)  119.256(4)  89.997(4)  
      V = 1368.09(10) 
    unit cell:
      13.0927(5)   8.5147(3) 14.0647(6)       
      90.0       119.245(5)  90.0       
      V = 1368.09(9) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed
Run 12 has been already processed

*** 3D integration started - run 13 (iprocessrunproffitmain) ***

Discarded reflections (start of 13, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
   UB - matrix:
       0.058449    0.089886    0.108891   (  0.000010    0.000038    0.000016 )
      -0.052091   -0.117734    0.047879   (  0.000007    0.000027    0.000012 )
       0.109763   -0.103978    0.040088   (  0.000007    0.000026    0.000011 )
   M - matrix:
       0.018178   -0.000026    0.008271   (  0.000002    0.000004    0.000002 )
      -0.000026    0.032752   -0.000018   (  0.000004    0.000011    0.000005 )
       0.008271   -0.000018    0.015757   (  0.000002    0.000005    0.000004 )
    unit cell:
      13.0969(14)   8.5126(11) 14.067(2)       
      89.984(11)  119.255(13)  89.954(9) 
      V = 1368.3(3) 
OTKP changes: 237 1 1 1 
   No constraint
   UB - matrix:
       0.058370    0.089937    0.108993   (  0.000009    0.000036    0.000015 )
      -0.052207   -0.117790    0.047823   (  0.000006    0.000021    0.000009 )
       0.109928   -0.104023    0.040271   (  0.000007    0.000028    0.000012 )
   M - matrix:
       0.018217   -0.000036    0.008292   (  0.000002    0.000004    0.000002 )
      -0.000036    0.032784   -0.000020   (  0.000004    0.000010    0.000005 )
       0.008292   -0.000020    0.015788   (  0.000002    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058370    0.089937    0.108993   (  0.000009    0.000036    0.000015 )
      -0.052207   -0.117790    0.047823   (  0.000006    0.000021    0.000009 )
       0.109928   -0.104023    0.040271   (  0.000007    0.000028    0.000012 )
   M - matrix:
       0.018213    0.000000    0.008292   (  0.000002    0.000000    0.000003 )
       0.000000    0.032778    0.000000   (  0.000000    0.000032    0.000000 )
       0.008292    0.000000    0.015793   (  0.000003    0.000000    0.000006 )
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
    unit cell:
      13.0849(14)   8.5084(10) 14.0553(18)       
      89.990(10)  119.271(12)  89.931(9)   
      V = 1365.0(3) 
    unit cell:
      13.0858(16)   8.509(4) 14.053(3)       
      90.0        119.27(2)  90.0      
      V = 1365.0(7) 
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
HKL list info: 1032 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058370    0.089937    0.108993   (  0.000009    0.000036    0.000015 )
      -0.052207   -0.117790    0.047823   (  0.000006    0.000021    0.000009 )
       0.109928   -0.104023    0.040271   (  0.000007    0.000028    0.000012 )
   M - matrix:
       0.018217   -0.000036    0.008292   (  0.000002    0.000004    0.000002 )
      -0.000036    0.032784   -0.000020   (  0.000004    0.000010    0.000005 )
       0.008292   -0.000020    0.015788   (  0.000002    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058370    0.089937    0.108993   (  0.000009    0.000036    0.000015 )
      -0.052207   -0.117790    0.047823   (  0.000006    0.000021    0.000009 )
       0.109928   -0.104023    0.040271   (  0.000007    0.000028    0.000012 )
   M - matrix:
       0.018213    0.000000    0.008292   (  0.000002    0.000000    0.000003 )
       0.000000    0.032778    0.000000   (  0.000000    0.000032    0.000000 )
       0.008292    0.000000    0.015793   (  0.000003    0.000000    0.000006 )
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
    unit cell:
      13.0849(14)   8.5084(10) 14.0553(18)       
      89.990(10)  119.271(12)  89.931(9)   
      V = 1365.0(3) 
    unit cell:
      13.0858(16)   8.509(4) 14.053(3)       
      90.0        119.27(2)  90.0      
      V = 1365.0(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 13) *******
   No constraint
   UB - matrix:
       0.058370    0.089937    0.108993   (  0.000009    0.000036    0.000015 )
      -0.052207   -0.117790    0.047823   (  0.000006    0.000021    0.000009 )
       0.109928   -0.104023    0.040271   (  0.000007    0.000028    0.000012 )
   M - matrix:
       0.018217   -0.000036    0.008292   (  0.000002    0.000004    0.000002 )
      -0.000036    0.032784   -0.000020   (  0.000004    0.000010    0.000005 )
       0.008292   -0.000020    0.015788   (  0.000002    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.058370    0.089937    0.108993   (  0.000009    0.000036    0.000015 )
      -0.052207   -0.117790    0.047823   (  0.000006    0.000021    0.000009 )
       0.109928   -0.104023    0.040271   (  0.000007    0.000028    0.000012 )
   M - matrix:
       0.018213    0.000000    0.008292   (  0.000002    0.000000    0.000003 )
       0.000000    0.032778    0.000000   (  0.000000    0.000032    0.000000 )
       0.008292    0.000000    0.015793   (  0.000003    0.000000    0.000006 )
UB fit with 237 obs out of 237 (total:237,skipped:0) (100.00%)
    unit cell:
      13.0849(14)   8.5084(10) 14.0553(18)       
      89.990(10)  119.271(12)  89.931(9)   
      V = 1365.0(3) 
    unit cell:
      13.0858(16)   8.509(4) 14.053(3)       
      90.0        119.27(2)  90.0      
      V = 1365.0(7) 
*** End best per run unit cell (run 13) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=     97.48 ka=    -75.32 ph=   -116.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=144, width=0.500
  - Required frames: #=50, start=101, end=150,
  - Adjusted required frames (end): #=50, start=95, end=144,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_95.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_13_95.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_13_95.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 13: 17 0
Discarded reflections (end of 13, iprocessrunproffitmain):
 17 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 13 ***


*** 3D integration started - run 14 (iprocessrunproffitmain) ***

Discarded reflections (start of 14, iprocessrunproffitmain):
 17 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=    -90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
UB fit with 119 obs out of 119 (total:119,skipped:0) (100.00%)
   UB - matrix:
       0.058604    0.089690    0.108976   (  0.000011    0.000041    0.000024 )
      -0.052007   -0.117830    0.047929   (  0.000009    0.000031    0.000019 )
       0.109806   -0.104062    0.040062   (  0.000011    0.000040    0.000024 )
   M - matrix:
       0.018197   -0.000042    0.008293   (  0.000003    0.000006    0.000003 )
      -0.000042    0.032757   -0.000042   (  0.000006    0.000013    0.000006 )
       0.008293   -0.000042    0.015778   (  0.000003    0.000006    0.000006 )
    unit cell:
      13.096(2)    8.5119(15) 14.064(3)        
      89.934(15) 119.302(18)  89.946(14) 
      V = 1367.2(4) 
OTKP changes: 119 1 1 1 
   No constraint
   UB - matrix:
       0.058491    0.089675    0.109148   (  0.000010    0.000036    0.000021 )
      -0.052229   -0.117929    0.047816   (  0.000007    0.000027    0.000016 )
       0.110005   -0.104258    0.040333   (  0.000010    0.000036    0.000021 )
   M - matrix:
       0.018250   -0.000064    0.008324   (  0.000003    0.000005    0.000003 )
      -0.000064    0.032819   -0.000056   (  0.000005    0.000012    0.000006 )
       0.008324   -0.000056    0.015826   (  0.000003    0.000006    0.000005 )
   Constraint
   UB - matrix:
       0.058491    0.089675    0.109148   (  0.000010    0.000036    0.000021 )
      -0.052229   -0.117929    0.047816   (  0.000007    0.000027    0.000016 )
       0.110005   -0.104258    0.040333   (  0.000010    0.000036    0.000021 )
   M - matrix:
       0.018234    0.000000    0.008311   (  0.000003    0.000000    0.000004 )
       0.000000    0.032645    0.000000   (  0.000000    0.000020    0.000000 )
       0.008311    0.000000    0.015833   (  0.000004    0.000000    0.000016 )
UB fit with 119 obs out of 119 (total:119,skipped:0) (100.00%)
    unit cell:
      13.0798(19)   8.5040(13) 14.046(2)        
      89.923(13)  119.325(16)  89.906(12) 
      V = 1362.1(3) 
    unit cell:
      13.069(3)   8.520(3) 14.025(9)       
      90.0      119.28(5)  90.0      
      V = 1362(1) 
Run 14 Omega scan: (31.500 - 71.000,79 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.679)
HKL list info: 732 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058491    0.089675    0.109148   (  0.000010    0.000036    0.000021 )
      -0.052229   -0.117929    0.047816   (  0.000007    0.000027    0.000016 )
       0.110005   -0.104258    0.040333   (  0.000010    0.000036    0.000021 )
   M - matrix:
       0.018250   -0.000064    0.008324   (  0.000003    0.000005    0.000003 )
      -0.000064    0.032819   -0.000056   (  0.000005    0.000012    0.000006 )
       0.008324   -0.000056    0.015826   (  0.000003    0.000006    0.000005 )
   Constraint
   UB - matrix:
       0.058491    0.089675    0.109148   (  0.000010    0.000036    0.000021 )
      -0.052229   -0.117929    0.047816   (  0.000007    0.000027    0.000016 )
       0.110005   -0.104258    0.040333   (  0.000010    0.000036    0.000021 )
   M - matrix:
       0.018234    0.000000    0.008311   (  0.000003    0.000000    0.000004 )
       0.000000    0.032645    0.000000   (  0.000000    0.000020    0.000000 )
       0.008311    0.000000    0.015833   (  0.000004    0.000000    0.000016 )
UB fit with 119 obs out of 119 (total:119,skipped:0) (100.00%)
    unit cell:
      13.0798(19)   8.5040(13) 14.046(2)        
      89.923(13)  119.325(16)  89.906(12) 
      V = 1362.1(3) 
    unit cell:
      13.069(3)   8.520(3) 14.025(9)       
      90.0      119.28(5)  90.0      
      V = 1362(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 119 obs out of 119 (total:119,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 14) *******
   No constraint
   UB - matrix:
       0.058491    0.089675    0.109148   (  0.000010    0.000036    0.000021 )
      -0.052229   -0.117929    0.047816   (  0.000007    0.000027    0.000016 )
       0.110005   -0.104258    0.040333   (  0.000010    0.000036    0.000021 )
   M - matrix:
       0.018250   -0.000064    0.008324   (  0.000003    0.000005    0.000003 )
      -0.000064    0.032819   -0.000056   (  0.000005    0.000012    0.000006 )
       0.008324   -0.000056    0.015826   (  0.000003    0.000006    0.000005 )
   Constraint
   UB - matrix:
       0.058491    0.089675    0.109148   (  0.000010    0.000036    0.000021 )
      -0.052229   -0.117929    0.047816   (  0.000007    0.000027    0.000016 )
       0.110005   -0.104258    0.040333   (  0.000010    0.000036    0.000021 )
   M - matrix:
       0.018234    0.000000    0.008311   (  0.000003    0.000000    0.000004 )
       0.000000    0.032645    0.000000   (  0.000000    0.000020    0.000000 )
       0.008311    0.000000    0.015833   (  0.000004    0.000000    0.000016 )
UB fit with 119 obs out of 119 (total:119,skipped:0) (100.00%)
    unit cell:
      13.0798(19)   8.5040(13) 14.046(2)        
      89.923(13)  119.325(16)  89.906(12) 
      V = 1362.1(3) 
    unit cell:
      13.069(3)   8.520(3) 14.025(9)       
      90.0      119.28(5)  90.0      
      V = 1362(1) 
*** End best per run unit cell (run 14) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=    -90.00
BACKGROUND INFO: Ranges
  - Red run list: start=2, end=80, width=0.500
  - Required frames: #=50, start=2, end=51,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_2.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_2.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_2.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=2, end=80, width=0.500
  - Required frames: #=50, start=52, end=101,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 14: 15 0
Discarded reflections (end of 14, iprocessrunproffitmain):
 32 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 14 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058502    0.089990    0.108939   (  0.000007    0.000011    0.000007 )
      -0.051992   -0.117987    0.048010   (  0.000005    0.000008    0.000005 )
       0.109793   -0.103733    0.040055   (  0.000007    0.000011    0.000007 )
   M - matrix:
       0.018180    0.000010    0.008275   (  0.000002    0.000002    0.000001 )
       0.000010    0.032780   -0.000016   (  0.000002    0.000004    0.000002 )
       0.008275   -0.000016    0.015777   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058502    0.089990    0.108939   (  0.000007    0.000011    0.000007 )
      -0.051992   -0.117987    0.048010   (  0.000005    0.000008    0.000005 )
       0.109793   -0.103733    0.040055   (  0.000007    0.000011    0.000007 )
   M - matrix:
       0.018182    0.000000    0.008269   (  0.000002    0.000000    0.000001 )
       0.000000    0.032801    0.000000   (  0.000000    0.000004    0.000000 )
       0.008269    0.000000    0.015757   (  0.000001    0.000000    0.000002 )
UB fit with 2988 obs out of 2988 (total:2988,skipped:0) (100.00%)
    unit cell:
      13.0951(7)   8.5090(5) 14.0570(8)       
      89.940(5)  119.248(6)  90.049(4)  
      V = 1366.63(13) 
    unit cell:
      13.0929(9)   8.5055(5) 14.0644(11)       
      90.0       119.243(10) 90.0        
      V = 1366.63(16) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 32 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 206 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_12.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.rrpprof
8959 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:44:32 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.500 - 71.000,79 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.679)
40 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=591.0000
PROFFIT INFO: num of signal pixels: min=83 max=703
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2715    4619    4892    4995    5106    5599    6401    7531    8593    8873    8919
Percent     30.4    51.8    54.8    56.0    57.2    62.8    71.8    84.4    96.3    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         8959    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         8959    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    101069           891        236858.77          66.93     100.00
    100801-     36873           891         63919.40          33.46     100.00
     36855-     12160           891         23047.43          19.97     100.00
     12159-      2612           891          6490.30          10.08     100.00
      2605-       142           891           839.43           2.74      40.29
       142-        67           891            87.11           0.52       0.11
        67-       -21           891            47.88           0.34       0.00
       -21-       -61           891           -48.53          -0.42       0.00
       -61-       -76           891           -68.69          -0.49       0.00
       -76-      -611           900          -126.91          -1.01       0.00
------------------------------------------------------------------------------------
   1920016-      -611          8919         33071.08          13.20      44.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.59           891         82621.01          30.00       42.87
      1.59-      1.39           891         54196.68          18.09       46.80
      1.39-      1.27           891         44874.49          13.74       42.09
      1.27-      1.18           891         35538.76          12.52       44.89
      1.18-      1.11           891         25074.15           9.55       41.30
      1.11-      1.03           891         23733.13           9.70       47.81
      1.03-      0.96           891         21082.58           9.21       40.85
      0.96-      0.90           891         18858.30          10.00       46.91
      0.90-      0.86           891         13261.41           8.87       42.09
      0.86-      0.79           900         11686.34          10.35       44.33
------------------------------------------------------------------------------------
     12.26-      0.79          8919         33071.08          13.20       44.00
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:44:32 2024
Sorting 8919 observations
905 unique observations with >     7.00 F2/sig(F2)
8919 observations in 14 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11       0     201    1572
   12       0      68    1641
   13       0     142    1784
   14       2      78    1861
Total number of frames 1861
Maximum number of 905 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
8919 observations in 14 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      67     176
    4       0      51     228
    5       0      26     255
    6       0      26     282
    7       0      50     333
    8       0      31     365
    9       0      31     397
   10       0      65     463
   11       0      67     531
   12       0      22     554
   13       0      47     602
   14       0      26     629
Total number of frames 629
3457 observations >     7.00 F2/sig(F2)
3457 observations in 14 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
Total number of frames 625
Frame #115 of 625 skipped from refinement
Frame #154 of 625 skipped from refinement
Frame #168 of 625 skipped from refinement
Frame #194 of 625 skipped from refinement
Frame #499 of 625 skipped from refinement
Frame #558 of 625 skipped from refinement
Frame #579 of 625 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.6 (Out of 3457 removed 207 = 3250, unique = 905)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
3250 observations in 14 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
Total number of frames 625
Frame #31 of 625 skipped from refinement
Frame #115 of 625 skipped from refinement
Frame #154 of 625 skipped from refinement
Frame #168 of 625 skipped from refinement
Frame #194 of 625 skipped from refinement
Frame #315 of 625 skipped from refinement
Frame #499 of 625 skipped from refinement
Frame #558 of 625 skipped from refinement
Frame #561 of 625 skipped from refinement
Frame #579 of 625 skipped from refinement
Frame #583 of 625 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
905 unique data precomputed (should be 905)
905 unique data with 3250 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.6 (Out of 3250 removed 0 = 3250, unique = 905)
905 unique data precomputed (should be 905)
905 unique data with 3250 observations
RMS deviation of equivalent data = 0.04437
Rint = 0.03718
2 observations identified as outliers and rejected
2565 observations used for refinement and 683 observations used for validation
 Test data:	Rint=   0.03711,  wR=   0.04301
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03649,  wR=   0.04412,  Acormin=0.987,  Acormax=1.013, Acor_av=1.001
 Test data:	Rint=   0.03662,  wR=   0.04288
 F test:    Probability=0.572, F=     1.017
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03635,  wR=   0.04395,  Acormin=0.978,  Acormax=1.016, Acor_av=1.000
 Test data:	Rint=   0.03646,  wR=   0.04296
 F test:    Probability=0.585, F=     1.019
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03461,  wR=   0.04219,  Acormin=0.958,  Acormax=1.038, Acor_av=0.999
 Test data:	Rint=   0.03495,  wR=   0.04067
 F test:    Probability=0.846, F=     1.096
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03440,  wR=   0.04196,  Acormin=0.955,  Acormax=1.042, Acor_av=0.999
 Test data:	Rint=   0.03483,  wR=   0.04054
 F test:    Probability=0.848, F=     1.097
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03315,  wR=   0.04040,  Acormin=0.926,  Acormax=1.049, Acor_av=0.993
 Test data:	Rint=   0.03401,  wR=   0.04034
 F test:    Probability=0.917, F=     1.134
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03313,  wR=   0.04052,  Acormin=0.938,  Acormax=1.053, Acor_av=1.000
 Test data:	Rint=   0.03410,  wR=   0.03968
 F test:    Probability=0.895, F=     1.120
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03305,  wR=   0.04037,  Acormin=0.942,  Acormax=1.052, Acor_av=0.998
 Test data:	Rint=   0.03398,  wR=   0.03949
 F test:    Probability=0.896, F=     1.121
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03186,  wR=   0.03924,  Acormin=0.926,  Acormax=1.048, Acor_av=0.995
 Test data:	Rint=   0.03319,  wR=   0.03977
 F test:    Probability=0.946, F=     1.158
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03090,  wR=   0.03816,  Acormin=0.931,  Acormax=1.070, Acor_av=0.995
 Test data:	Rint=   0.03179,  wR=   0.03837
 F test:    Probability=0.989, F=     1.233
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03147,  wR=   0.03860,  Acormin=0.916,  Acormax=1.064, Acor_av=0.996
 Test data:	Rint=   0.03258,  wR=   0.03809
 F test:    Probability=0.000, F=     0.960
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03143,  wR=   0.03851,  Acormin=0.922,  Acormax=1.064, Acor_av=0.995
 Test data:	Rint=   0.03236,  wR=   0.03793
 F test:    Probability=0.000, F=     0.967
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03060,  wR=   0.03785,  Acormin=0.916,  Acormax=1.066, Acor_av=0.995
 Test data:	Rint=   0.03159,  wR=   0.03792
 F test:    Probability=0.000, F=     0.999
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02964,  wR=   0.03685,  Acormin=0.917,  Acormax=1.100, Acor_av=0.995
 Test data:	Rint=   0.03121,  wR=   0.03740
 F test:    Probability=0.000, F=     0.999
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02867,  wR=   0.03599,  Acormin=0.910,  Acormax=1.096, Acor_av=0.995
 Test data:	Rint=   0.03015,  wR=   0.03678
 F test:    Probability=0.632, F=     1.033

Final absorption model (ne=6, no=5):
   Rint=   0.03179, Acormin=0.931, Acormax=1.070, Acor_av=0.995

Combined refinement in use
Rint:    0.03862
There are 614 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 6, max odd order: 5 (48 parameters)
Refinement control: 661 pars with 218791 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04437
Using Levenberg-Marquardt:    0.00010
New wR=   0.02770
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03718 with corrections    0.02093
Rint for all data:        0.03862 with corrections    0.02245
1 observations identified as outliers and rejected
Cycle 2
wR=   0.02719
Using Levenberg-Marquardt:    0.00001
New wR=   0.02688
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03716 with corrections    0.02055
Rint for all data:        0.03862 with corrections    0.02208
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02688
Using Levenberg-Marquardt:    0.00000
New wR=   0.02675
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03716 with corrections    0.02038
Rint for all data:        0.03862 with corrections    0.02191
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02675
Using Levenberg-Marquardt:    0.00000
New wR=   0.02669
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03716 with corrections    0.02031
Rint for all data:        0.03862 with corrections    0.02184
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02669
Using Levenberg-Marquardt:    0.00000
New wR=   0.02666
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03716 with corrections    0.02028
Rint for all data:        0.03862 with corrections    0.02181
0 observations identified as outliers and rejected
Final wR=   0.02666
Final frame scales: Min=  0.8876 Max=  1.0857
Final absorption correction factors: Amin=  0.9560 Amax=  1.0443
PROFFIT INFO: Inet (after scale3 abspack): min=-573.6747 max=1874444.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.7542 max=7463.9683

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/14 frame:1/202
8919 reflections read from tmp file
633 reflections are rejected (44 as outliers, 589 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    715    660    436    257     97     53     27     33     37

Initial Chi^2=   0.32617
Cycle 1, Chi^2=   0.94589
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.04250*<F2>)^2
Cycle 2, Chi^2=   0.99752
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.03617*<F2>)^2
Cycle 3, Chi^2=   0.99962
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03372*<F2>)^2
Cycle 4, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03255*<F2>)^2
Cycle 5, Chi^2=   1.00006
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03198*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03169*<F2>)^2
Cycle 7, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03155*<F2>)^2
Cycle 8, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03148*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03148*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1874444-    101707           891        235609.29          29.72     100.00
    101621-     37003           891         63851.01          26.38     100.00
     36987-     12174           891         23072.01          21.25     100.00
     12126-      2639           891          6489.82          13.28     100.00
      2638-       141           891           839.84           3.98      51.63
       141-        66           891            87.37           0.74       0.22
        66-       -21           891            47.76           0.48       0.00
       -21-       -61           891           -48.20          -0.49       0.00
       -61-       -76           891           -68.47          -0.55       0.00
       -76-      -574           900          -126.64          -0.94       0.00
------------------------------------------------------------------------------------
   1874444-      -574          8919         32941.98           9.38      45.14
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.59           891         81782.16          11.67       43.32
      1.59-      1.39           891         54244.42          11.23       47.36
      1.39-      1.27           891         44546.63           9.37       42.87
      1.27-      1.18           891         35514.26           9.67       46.35
      1.18-      1.11           891         25004.10           8.34       43.43
      1.11-      1.03           891         23824.37           8.86       49.05
      1.03-      0.96           891         20882.11           8.24       42.54
      0.96-      0.90           891         18902.84           9.02       47.59
      0.90-      0.86           891         13314.35           8.18       43.43
      0.86-      0.79           900         11619.90           9.16       45.44
------------------------------------------------------------------------------------
     12.26-      0.79          8919         32941.98           9.38       45.14
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.59           891         81782.16          11.67       43.32
     12.26-      1.39          1782         68013.29          11.45       45.34
     12.26-      1.27          2673         60191.07          10.76       44.52
     12.26-      1.18          3564         54021.87          10.49       44.98
     12.26-      1.11          4455         48218.31          10.06       44.67
     12.26-      1.03          5346         44152.66           9.86       45.40
     12.26-      0.96          6237         40828.29           9.63       44.99
     12.26-      0.90          7128         38087.61           9.55       45.31
     12.26-      0.86          8019         35335.03           9.40       45.11
     12.26-      0.79          8919         32941.98           9.38       45.14
------------------------------------------------------------------------------------
     12.26-      0.79          8919         32941.98           9.38       45.14
 
Scale applied to data: s=0.533491 (maximum obs:1874444.000,used system gain:1.0)!

Without outlier rejection...
Rint      0.022; Rsigma      0.038:  data 8919  -> merged 2908
With outlier rejection (X-ray)...
Rint      0.021; Rsigma      0.038:  data 8835  -> merged 2908
Rejected total: 84, method kkm 83, method Blessing 1

Completeness
direct cell (a, b, c) = (13.093, 8.506, 14.064), (alpha, beta, gamma) = (90.000, 119.243, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.790569, 12.271980


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      232      262     1.84    88.55      427
   1.86 -    1.45      250      262     3.78    95.42      946
   1.45 -    1.27      262      262     5.12   100.00     1341
   1.27 -    1.15      262      262     4.74   100.00     1243
   1.15 -    1.06      262      262     3.97   100.00     1040
   1.06 -    1.00      259      262     2.54    98.85      657
   1.00 -    0.95      254      262     2.63    96.95      667
   0.95 -    0.90      255      262     2.77    97.33      706
   0.90 -    0.87      262      262     2.71   100.00      711
   0.87 -    0.84      271      271     2.30   100.00      624
 ---------------------------------------------------------------
  14.05 -    0.84     2569     2629     3.25    97.72     8362
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:44:33 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.095075   8.508994  14.057046  89.9405 119.2482  90.0492 

    8835 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.34



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4417   4416   4429   4398   6631   5899   5916   8835


N (int>3sigma) =      0   1911   1911      0   1854   1911   2620   2669   3955


Mean intensity =    0.0   18.6   18.6   -0.0   15.7   12.4   17.3   17.7   17.7


Mean int/sigma =    0.0    9.2    9.2   -0.1    8.7    6.1    9.3    9.4    9.3

Lattice type: C chosen          Volume:      1366.63

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.805    7.811   12.983   99.07  101.46  113.97 

Niggli form:     a.a =    60.923      b.b =    61.019      c.c =   168.556
                 b.c =   -15.987      a.c =   -20.138      a.b =   -24.770 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.105    MONOCLINIC C-lattice R(int) = 0.020 [  2951] Vol =   1366.6
Cell:   13.095   8.509  13.755   89.99  116.92   89.95    Volume:      1366.63
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.018 [  2074] Vol =    683.3
Cell:    7.805   7.811  12.983   99.07  101.46  113.97    Volume:       683.32
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4398   4383   4429   4417   6605   5899   5898   8835


N (int>3sigma) =      0   1854   1854      0   1911   1854   2620   2663   3955


Mean intensity =    0.0   15.7   15.8   -0.0   18.6   10.5   17.3   16.7   17.7


Mean int/sigma =    0.0    8.7    8.7   -0.1    9.2    5.8    9.3    9.4    9.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.005 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        93   170
 N I>3s   83     3
 <I>    35.7   0.0
 <I/s>  18.1   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.019     2359        13.095 8.509 13.755  89.99 116.92 89.95
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.019     2359        22.886 8.509 13.095  89.95 147.59 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.019     2428        13.755 8.509 22.886  90.02 149.32 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.020     2872        13.095 8.509 13.755  89.99 116.92 89.95
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.020     2872        22.886 8.509 13.095  89.95 147.59 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.020     2951        13.755 8.509 22.886  90.02 149.32 90.01

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.095075   8.508994  13.755098  89.9860 116.9168  89.9508
ZERR    4.00   0.000728   0.000482   0.000420   0.0090   0.0035   0.0045
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1865253-    90145     1004     1002      290    3.5    219931.08    29.50    0.016    0.017
     89849-    31515      928      920      290    3.2     55354.61    25.73    0.026    0.028
     31233-    10621      857      837      290    2.9     19579.61    20.25    0.039    0.039
     10620-     1837      910      882      290    3.0      5227.51    12.07    0.071    0.073
      1805-       91      781      765      290    2.6       554.29     2.96    0.223    0.253
        91-       31      774      767      290    2.6        53.03     0.46    0.742    1.248
        30-       -1      983      983      290    3.4        12.80     0.11    0.972    5.767
        -1-      -30      984      981      290    3.4       -14.77    -0.13    0.932    4.357
       -30-      -66      918      918      290    3.2       -45.85    -0.39    0.683    1.247
       -66-     -574      780      780      298    2.6       -95.70    -0.70    0.456    0.546
-------------------------------------------------------------------------------------------
   1865253-     -574     8919     8835     2908    3.0     33123.04     9.34    0.021    0.022
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.72      593      588      290             2.0     94471.17    12.77    0.014    0.014     0.033
1.71-1.37     1290     1283      290             4.4     58897.68    10.94    0.018    0.019     0.035
1.37-1.20     1477     1467      290             5.1     36642.25     9.37    0.022    0.025     0.038
1.20-1.09     1296     1283      290             4.4     28240.51     8.49    0.026    0.029     0.040
1.09-1.02      840      831      290             2.9     23360.17     9.15    0.025    0.027     0.043
1.02-0.95      783      774      290             2.7     18619.02     7.84    0.026    0.028     0.044
0.95-0.91      796      787      290             2.7     19676.57     9.06    0.023    0.023     0.043
0.91-0.87      787      778      290             2.7     13070.03     7.98    0.029    0.030     0.045
0.87-0.83      660      648      290             2.2     12359.39     9.11    0.031    0.032     0.044
0.83-0.79      397      396      298             1.3     10238.08     8.64    0.029    0.031     0.045
------------------------------------------------------------------------------------------------------
 inf-0.79     8919     8835     2908             3.0     33123.04     9.34    0.021    0.022     0.038
 inf-0.84     8443     8362     2569             3.3     34408.83     9.38    0.021    0.022     0.038
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.72      588      327      290   88.7      2.0     94471.17    20.72    0.014    0.021
1.71-1.37     1283      295      290   98.3      4.4     58897.68    25.83    0.018    0.018
1.37-1.20     1467      290      290  100.0      5.1     36642.25    22.16    0.022    0.018
1.20-1.09     1283      290      290  100.0      4.4     28240.51    19.51    0.026    0.020
1.09-1.02      831      292      290   99.3      2.9     23360.17    17.02    0.025    0.025
1.02-0.95      774      298      290   97.3      2.7     18619.02    13.97    0.026    0.027
0.95-0.91      787      298      290   97.3      2.7     19676.57    15.88    0.023    0.026
0.91-0.87      778      290      290  100.0      2.7     13070.03    13.97    0.029    0.028
0.87-0.83      648      290      290  100.0      2.2     12359.39    14.37    0.031    0.028
0.83-0.79      396      437      298   68.2      1.3     10238.08    10.80    0.029    0.030
--------------------------------------------------------------------------------------------
 inf-0.79     8835     3107     2908   93.6      3.0     33123.04    18.65    0.021    0.021
 inf-0.84     8362     2629     2569   97.7      3.3     34408.83    19.09    0.021    0.021
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050436   -0.089990   -0.108938   (  0.000008    0.000011    0.000007 )
      -0.100002    0.117987   -0.048009   (  0.000006    0.000008    0.000005 )
       0.069739    0.103732   -0.040055   (  0.000007    0.000011    0.000007 )
   M - matrix:
       0.017408   -0.000026    0.007502   (  0.000002    0.000002    0.000001 )
      -0.000026    0.032779   -0.000016   (  0.000002    0.000004    0.000002 )
       0.007502   -0.000016    0.015777   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050436   -0.089990   -0.108938   (  0.000008    0.000011    0.000007 )
      -0.100002    0.117987   -0.048009   (  0.000006    0.000008    0.000005 )
       0.069739    0.103732   -0.040055   (  0.000007    0.000011    0.000007 )
   M - matrix:
       0.017401    0.000000    0.007488   (  0.000002    0.000000    0.000001 )
       0.000000    0.032801    0.000000   (  0.000000    0.000004    0.000000 )
       0.007488    0.000000    0.015756   (  0.000001    0.000000    0.000002 )
    unit cell:
      13.0950(7)   8.5090(5) 13.7552(9)       
      89.986(5)  116.916(6)  89.951(5)  
      V = 1366.64(14) 
    unit cell:
      13.0929(9)   8.5055(5) 13.7593(10)       
      90.0       116.886(9)  90.0        
      V = 1366.64(16) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.500 - 71.000,79 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.679)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=591.0000
PROFFIT INFO: num of signal pixels: min=83 max=703
PROFFIT INFO: Inet: min=-463.1974 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2835    4912    5347    5553    5775    6761    8365   10625   12749   13309   13401
Percent     21.2    36.7    39.9    41.4    43.1    50.5    62.4    79.3    95.1    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         8959    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         8959    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    186064           448        335087.55          84.72     100.00
    185994-    100637           448        137110.60          48.86     100.00
    100430-     61909           448         79554.78          37.58     100.00
     61787-     36635           448         47266.31          29.08     100.00
     36625-     22338           448         28826.84          22.55     100.00
     22309-     11999           448         16595.74          17.09     100.00
     11998-      5741           448          8592.72          11.91     100.00
      5733-      2484           448          4024.15           7.93     100.00
      2481-       448           448          1339.79           4.10      75.67
       446-      -463           450           111.20           0.56       0.22
------------------------------------------------------------------------------------
   1920016-      -463          4482         65821.63          26.43      87.55
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.59           448        166211.92          60.39       87.72
      1.58-      1.39           448        103244.00          34.78       89.29
      1.39-      1.27           448         95578.02          29.58       89.73
      1.27-      1.18           448         67061.36          23.79       85.04
      1.18-      1.10           448         52955.37          20.45       87.50
      1.10-      1.03           448         44111.68          18.13       89.06
      1.03-      0.95           448         42828.67          19.06       83.93
      0.95-      0.90           448         36548.70          19.39       89.73
      0.90-      0.86           448         27250.36          18.47       87.05
      0.86-      0.79           450         22619.12          20.25       86.44
------------------------------------------------------------------------------------
     12.26-      0.79          4482         65821.63          26.43       87.55
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:44:33 2024
Sorting 4482 observations
908 unique observations with >     7.00 F2/sig(F2)
4482 observations in 14 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11       1     201    1566
   12       0      68    1635
   13       0     142    1778
   14       2      78    1855
Total number of frames 1855
Maximum number of 908 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
4482 observations in 14 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      31     396
   10       0      65     462
   11       0      67     530
   12       0      22     553
   13       0      47     601
   14       0      26     628
Total number of frames 628
3457 observations >     7.00 F2/sig(F2)
3457 observations in 14 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
Total number of frames 625
Frame #115 of 625 skipped from refinement
Frame #154 of 625 skipped from refinement
Frame #168 of 625 skipped from refinement
Frame #194 of 625 skipped from refinement
Frame #499 of 625 skipped from refinement
Frame #558 of 625 skipped from refinement
Frame #579 of 625 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.6 (Out of 3457 removed 207 = 3250, unique = 905)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
3250 observations in 14 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
Total number of frames 625
Frame #31 of 625 skipped from refinement
Frame #115 of 625 skipped from refinement
Frame #154 of 625 skipped from refinement
Frame #168 of 625 skipped from refinement
Frame #194 of 625 skipped from refinement
Frame #315 of 625 skipped from refinement
Frame #499 of 625 skipped from refinement
Frame #558 of 625 skipped from refinement
Frame #561 of 625 skipped from refinement
Frame #579 of 625 skipped from refinement
Frame #583 of 625 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
905 unique data precomputed (should be 905)
905 unique data with 3250 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.6 (Out of 3250 removed 0 = 3250, unique = 905)
905 unique data precomputed (should be 905)
905 unique data with 3250 observations
RMS deviation of equivalent data = 0.04437
Rint = 0.03718
2 observations identified as outliers and rejected
2612 observations used for refinement and 636 observations used for validation
 Test data:	Rint=   0.03774,  wR=   0.04489
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03634,  wR=   0.04375,  Acormin=0.988,  Acormax=1.011, Acor_av=1.001
 Test data:	Rint=   0.03733,  wR=   0.04449
 F test:    Probability=0.545, F=     1.011
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03622,  wR=   0.04366,  Acormin=0.982,  Acormax=1.017, Acor_av=0.998
 Test data:	Rint=   0.03745,  wR=   0.04453
 F test:    Probability=0.000, F=     0.998
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03447,  wR=   0.04175,  Acormin=0.958,  Acormax=1.035, Acor_av=0.999
 Test data:	Rint=   0.03573,  wR=   0.04257
 F test:    Probability=0.796, F=     1.082
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03428,  wR=   0.04156,  Acormin=0.955,  Acormax=1.038, Acor_av=0.998
 Test data:	Rint=   0.03577,  wR=   0.04252
 F test:    Probability=0.767, F=     1.071
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03303,  wR=   0.04023,  Acormin=0.928,  Acormax=1.033, Acor_av=0.993
 Test data:	Rint=   0.03459,  wR=   0.04136
 F test:    Probability=0.897, F=     1.128
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03317,  wR=   0.04025,  Acormin=0.942,  Acormax=1.052, Acor_av=1.000
 Test data:	Rint=   0.03449,  wR=   0.04119
 F test:    Probability=0.894, F=     1.126
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03299,  wR=   0.04005,  Acormin=0.939,  Acormax=1.050, Acor_av=0.997
 Test data:	Rint=   0.03478,  wR=   0.04130
 F test:    Probability=0.840, F=     1.100
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03200,  wR=   0.03904,  Acormin=0.926,  Acormax=1.049, Acor_av=0.994
 Test data:	Rint=   0.03353,  wR=   0.04079
 F test:    Probability=0.943, F=     1.164
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03110,  wR=   0.03818,  Acormin=0.929,  Acormax=1.071, Acor_av=0.994
 Test data:	Rint=   0.03183,  wR=   0.03909
 F test:    Probability=0.991, F=     1.257
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03076,  wR=   0.03750,  Acormin=0.913,  Acormax=1.066, Acor_av=0.995
 Test data:	Rint=   0.03265,  wR=   0.03953
 F test:    Probability=0.000, F=     0.960
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03078,  wR=   0.03748,  Acormin=0.913,  Acormax=1.066, Acor_av=0.994
 Test data:	Rint=   0.03254,  wR=   0.03938
 F test:    Probability=0.000, F=     0.959
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03010,  wR=   0.03690,  Acormin=0.920,  Acormax=1.070, Acor_av=0.995
 Test data:	Rint=   0.03194,  wR=   0.03927
 F test:    Probability=0.000, F=     0.979
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02939,  wR=   0.03626,  Acormin=0.914,  Acormax=1.095, Acor_av=0.995
 Test data:	Rint=   0.03126,  wR=   0.03831
 F test:    Probability=0.000, F=     0.994
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02888,  wR=   0.03583,  Acormin=0.909,  Acormax=1.105, Acor_av=0.995
 Test data:	Rint=   0.03074,  wR=   0.03804
 F test:    Probability=0.000, F=     0.988

Final absorption model (ne=6, no=5):
   Rint=   0.03183, Acormin=0.929, Acormax=1.071, Acor_av=0.994

Combined refinement in use
Rint:    0.03775
There are 614 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 6, max odd order: 5 (48 parameters)
Refinement control: 661 pars with 218791 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04437
Using Levenberg-Marquardt:    0.00010
New wR=   0.02789
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03718 with corrections    0.02113
Rint for all data:        0.03775 with corrections    0.02174
1 observations identified as outliers and rejected
Cycle 2
wR=   0.02738
Using Levenberg-Marquardt:    0.00001
New wR=   0.02716
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03716 with corrections    0.02083
Rint for all data:        0.03775 with corrections    0.02145
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02716
Using Levenberg-Marquardt:    0.00000
New wR=   0.02709
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03716 with corrections    0.02073
Rint for all data:        0.03775 with corrections    0.02135
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02709
Using Levenberg-Marquardt:    0.00000
New wR=   0.02709
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03716 with corrections    0.02070
Rint for all data:        0.03775 with corrections    0.02133
Final wR=   0.02709
Final frame scales: Min=  0.8822 Max=  1.0827
Final absorption correction factors: Amin=  0.9569 Amax=  1.0416
PROFFIT INFO: Inet (after scale3 abspack): min=-458.0785 max=1929006.1250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.8307 max=7449.1245

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/14 frame:1/202
4482 reflections read from tmp file
332 reflections are rejected (44 as outliers, 288 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    365    331    216    123     53     27     11     22     15

Initial Chi^2=   0.37159
Cycle 1, Chi^2=   0.92411
Current error model SIG(F2)^2 =   0.89*(I_RAW + I_BACK)+(0.02670*<F2>)^2
Cycle 2, Chi^2=   0.99736
Current error model SIG(F2)^2 =   0.98*(I_RAW + I_BACK)+(0.01865*<F2>)^2
Cycle 3, Chi^2=   1.00024
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.01677*<F2>)^2
Cycle 4, Chi^2=   1.00013
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01628*<F2>)^2
Cycle 5, Chi^2=   1.00004
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.01615*<F2>)^2
Cycle 6, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.01611*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.01611*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1929006-    182727           448        333635.10          46.79     100.00
    182306-    101233           448        136791.52          37.14     100.00
    101137-     62927           448         79466.05          30.89     100.00
     62845-     36752           448         47239.51          25.34     100.00
     36745-     22445           448         28925.70          20.43     100.00
     22426-     11985           448         16538.95          15.83     100.00
     11937-      5704           448          8594.22          11.24     100.00
      5702-      2481           448          4028.08           7.59     100.00
      2476-       444           448          1338.18           3.94      72.77
       441-      -458           450           111.04           0.58       0.00
------------------------------------------------------------------------------------
   1929006-      -458          4482         65637.58          19.97      87.24
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.59           448        165324.10          32.86       87.28
      1.58-      1.39           448        103306.16          25.77       88.39
      1.39-      1.27           448         94930.76          22.44       89.73
      1.27-      1.18           448         67024.94          19.36       85.04
      1.18-      1.10           448         52879.97          17.24       87.28
      1.10-      1.03           448         44242.88          15.52       88.62
      1.03-      0.95           448         42421.18          16.44       83.48
      0.95-      0.90           448         36603.23          16.64       89.73
      0.90-      0.86           448         27331.07          16.06       86.83
      0.86-      0.79           450         22504.10          17.37       86.00
------------------------------------------------------------------------------------
     12.26-      0.79          4482         65637.58          19.97       87.24
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.59           448        165324.10          32.86       87.28
     12.26-      1.39           896        134315.13          29.31       87.83
     12.26-      1.27          1344        121187.01          27.02       88.47
     12.26-      1.18          1792        107646.49          25.11       87.61
     12.26-      1.10          2240         96693.19          23.53       87.54
     12.26-      1.03          2688         87951.47          22.20       87.72
     12.26-      0.95          3136         81447.14          21.38       87.12
     12.26-      0.90          3584         75841.65          20.78       87.44
     12.26-      0.86          4032         70451.59          20.26       87.38
     12.26-      0.79          4482         65637.58          19.97       87.24
------------------------------------------------------------------------------------
     12.26-      0.79          4482         65637.58          19.97       87.24
 
Scale applied to data: s=0.518401 (maximum obs:1929006.125,used system gain:1.0)!

Without outlier rejection...
Rint      0.021; Rsigma      0.030:  data 4482  -> merged 1455
With outlier rejection (X-ray)...
Rint      0.020; Rsigma      0.030:  data 4444  -> merged 1455
Rejected total: 38, method kkm 38, method Blessing 0

Completeness
direct cell (a, b, c) = (13.093, 8.506, 13.759), (alpha, beta, gamma) = (90.000, 116.886, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791650, 12.272020


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      119      131     1.87    90.84      222
   1.86 -    1.46      124      131     3.76    94.66      466
   1.45 -    1.27      131      131     5.02   100.00      657
   1.27 -    1.15      131      131     4.87   100.00      638
   1.15 -    1.06      131      131     4.02   100.00      526
   1.06 -    1.00      130      131     2.56    99.24      333
   1.00 -    0.95      128      131     2.63    97.71      337
   0.95 -    0.91      126      131     2.81    96.18      354
   0.91 -    0.87      131      131     2.75   100.00      360
   0.87 -    0.84      140      140     2.34   100.00      327
 ---------------------------------------------------------------
  14.05 -    0.84     1291     1319     3.27    97.88     4220
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:44:33 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.095075   8.508994  14.057046  89.9405 119.2482  90.0492 

    8835 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.34



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4417   4416   4429   4398   6631   5899   5916   8835


N (int>3sigma) =      0   1911   1911      0   1854   1911   2620   2669   3955


Mean intensity =    0.0   18.6   18.6   -0.0   15.7   12.4   17.3   17.7   17.7


Mean int/sigma =    0.0    9.2    9.2   -0.1    8.7    6.1    9.3    9.4    9.3

Lattice type: C chosen          Volume:      1366.63

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.805    7.811   12.983   99.07  101.46  113.97 

Niggli form:     a.a =    60.923      b.b =    61.019      c.c =   168.556
                 b.c =   -15.987      a.c =   -20.138      a.b =   -24.770 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.105    MONOCLINIC C-lattice R(int) = 0.020 [  2951] Vol =   1366.6
Cell:   13.095   8.509  13.755   89.99  116.92   89.95    Volume:      1366.63
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.018 [  2074] Vol =    683.3
Cell:    7.805   7.811  12.983   99.07  101.46  113.97    Volume:       683.32
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4398   4383   4429   4417   6605   5899   5898   8835


N (int>3sigma) =      0   1854   1854      0   1911   1854   2620   2663   3955


Mean intensity =    0.0   15.7   15.8   -0.0   18.6   10.5   17.3   16.7   17.7


Mean int/sigma =    0.0    8.7    8.7   -0.1    9.2    5.8    9.3    9.4    9.3


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.005 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N        93   170
 N I>3s   83     3
 <I>    35.7   0.0
 <I/s>  18.1   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.019     2359        13.095 8.509 13.755  89.99 116.92 89.95
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.019     2359        22.886 8.509 13.095  89.95 147.59 90.02
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.019     2428        13.755 8.509 22.886  90.02 149.32 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.020     2872        13.095 8.509 13.755  89.99 116.92 89.95
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.020     2872        22.886 8.509 13.095  89.95 147.59 90.02
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.020     2951        13.755 8.509 22.886  90.02 149.32 90.01

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.095075   8.508994  13.755098  89.9860 116.9168  89.9508
ZERR    4.00   0.000728   0.000482   0.000420   0.0090   0.0035   0.0045
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1917936-   161112      526      520      145    3.6    309565.52    45.92    0.015    0.015
    160323-    89892      478      472      145    3.3    121456.65    35.48    0.019    0.020
     89356-    52428      466      460      145    3.2     70022.88    29.49    0.022    0.024
     52219-    31428      462      460      145    3.2     40519.77    23.64    0.032    0.035
     31211-    18912      426      422      145    2.9     24965.51    19.34    0.036    0.037
     18754-    10605      431      429      145    3.0     14175.32    14.51    0.050    0.051
     10595-     5001      433      428      145    3.0      7284.54    10.39    0.064    0.067
      4992-     1838      477      474      145    3.3      3347.44     6.84    0.099    0.107
      1807-      220      451      448      145    3.1       863.89     2.87    0.198    0.218
       218-     -338      332      331      150    2.2        58.90     0.34    0.678    0.955
-------------------------------------------------------------------------------------------
   1917936-     -338     4482     4444     1455    3.1     65454.29    19.92    0.020    0.021
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.74      302      299      145             2.1    183129.81    34.78    0.013    0.014     0.019
1.73-1.38      639      634      145             4.4    114497.82    26.93    0.018    0.018     0.025
1.38-1.21      709      706      145             4.9     77769.36    20.59    0.021    0.024     0.030
1.21-1.09      676      673      145             4.6     56338.49    17.51    0.025    0.028     0.035
1.09-1.02      428      425      145             2.9     42548.10    15.95    0.024    0.025     0.039
1.02-0.95      390      388      145             2.7     38573.93    15.64    0.025    0.027     0.040
0.95-0.91      404      399      145             2.8     37707.33    16.84    0.021    0.021     0.038
0.91-0.86      401      396      145             2.7     27880.65    16.09    0.027    0.028     0.041
0.86-0.83      330      323      145             2.2     22797.05    16.33    0.030    0.030     0.040
0.83-0.79      203      201      150             1.3     20952.44    17.54    0.027    0.029     0.038
------------------------------------------------------------------------------------------------------
 inf-0.79     4482     4444     1455             3.1     65454.29    19.92    0.020    0.021     0.030
 inf-0.84     4254     4218     1290             3.3     67795.92    20.04    0.020    0.021     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.74      299      161      145   90.1      2.1    183129.81    55.32    0.013    0.012
1.73-1.38      634      148      145   98.0      4.4    114497.82    63.75    0.018    0.013
1.38-1.21      706      145      145  100.0      4.9     77769.36    48.70    0.021    0.014
1.21-1.09      673      145      145  100.0      4.6     56338.49    40.27    0.025    0.017
1.09-1.02      425      146      145   99.3      2.9     42548.10    29.49    0.024    0.022
1.02-0.95      388      148      145   98.0      2.7     38573.93    27.95    0.025    0.024
0.95-0.91      399      150      145   96.7      2.8     37707.33    29.45    0.021    0.023
0.91-0.86      396      145      145  100.0      2.7     27880.65    27.97    0.027    0.025
0.86-0.83      323      145      145  100.0      2.2     22797.05    25.65    0.030    0.026
0.83-0.79      201      215      150   69.8      1.3     20952.44    22.13    0.027    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     4444     1548     1455   94.0      3.1     65454.29    39.92    0.020    0.017
 inf-0.84     4218     1318     1290   97.9      3.3     67795.92    40.85    0.020    0.016
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.07979 8.50396 14.04572 89.92295 119.32466 89.90630
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:44:54 2024)
ID: 15908; threads 113; handles 6811; mem 846016.00 (6939052.00)kB; time: 12w 4d 20h 48m 2s

MEMORY INFO: Memory PF:20523.0, Ph:12200.0, V:6776.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:826.2,peak PF: 1472.8, WS: 623.1, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20525.0, Ph:12201.0, V:6778.0;  
MEMORY INFO: Process info - Handles: 6812, Memory: PF:828.0,peak PF: 1472.8, WS: 624.9, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:44:54 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000007    0.000011    0.000007 )
      -0.051560   -0.116815    0.048314   (  0.000005    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000007    0.000011    0.000007 )
     13.06178 (    0.00073 )     8.54340 (    0.00048 )    14.10224 (    0.00082 )
     89.93928 (    0.00465 )   119.45447 (    0.00589 )    89.58629 (    0.00455 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
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DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
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DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:44:54 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000007    0.000011    0.000007 )
      -0.051560   -0.116815    0.048314   (  0.000005    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000007    0.000011    0.000007 )
   M - matrix:
       0.018180    0.000010    0.008275   (  0.000002    0.000002    0.000001 )
       0.000010    0.032780   -0.000016   (  0.000002    0.000004    0.000002 )
       0.008275   -0.000016    0.015777   (  0.000001    0.000002    0.000002 )
    unit cell:
      13.0618(7)   8.5434(5) 14.1022(8)       
      89.939(5)  119.454(6)  89.586(5)  
      V = 1370.24(13) 
    unit cell:
      13.0929(9)   8.5055(5) 14.0644(11)       
      90.0       119.243(10) 90.0        
      V = 1366.63(16) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        34    |    1.154 ( 0.154)   |    0.801 ( 0.209)   |    0.546 ( 0.290)   |
  1.52- 1.38  |        34    |    1.118 ( 0.162)   |    0.756 ( 0.186)   |    0.559 ( 0.199)   |
  1.38- 1.27  |        34    |    1.084 ( 0.225)   |    0.750 ( 0.172)   |    0.622 ( 0.193)   |
  1.26- 1.19  |        34    |    1.095 ( 0.144)   |    0.768 ( 0.105)   |    0.583 ( 0.156)   |
  1.18- 1.10  |        34    |    1.166 ( 0.169)   |    0.869 ( 0.130)   |    0.547 ( 0.162)   |
  1.10- 1.05  |        34    |    1.162 ( 0.210)   |    0.908 ( 0.132)   |    0.620 ( 0.161)   |
  1.05- 0.96  |        34    |    1.133 ( 0.169)   |    1.066 ( 0.135)   |    0.628 ( 0.248)   |
  0.95- 0.91  |        34    |    1.099 ( 0.239)   |    1.143 ( 0.171)   |    0.744 ( 0.234)   |
  0.91- 0.85  |        34    |    1.145 ( 0.160)   |    1.156 ( 0.169)   |    0.881 ( 0.187)   |
  0.85- 0.81  |        29    |    1.209 ( 0.154)   |    1.076 ( 0.141)   |    0.984 ( 0.245)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       335    |    1.135 ( 0.185)   |    0.927 ( 0.223)   |    0.667 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.36  |        31    |    1.073 ( 0.139)   |    0.743 ( 0.136)   |    0.605 ( 0.279)   |
  1.35- 1.27  |        31    |    1.153 ( 0.239)   |    0.796 ( 0.179)   |    0.538 ( 0.249)   |
  1.27- 1.18  |        31    |    1.141 ( 0.230)   |    0.807 ( 0.162)   |    0.547 ( 0.187)   |
  1.17- 1.13  |        31    |    1.083 ( 0.233)   |    0.847 ( 0.158)   |    0.565 ( 0.239)   |
  1.13- 1.06  |        31    |    1.143 ( 0.167)   |    0.881 ( 0.111)   |    0.600 ( 0.170)   |
  1.06- 1.01  |        31    |    1.099 ( 0.224)   |    0.987 ( 0.154)   |    0.623 ( 0.150)   |
  1.00- 0.92  |        31    |    1.102 ( 0.160)   |    1.055 ( 0.176)   |    0.673 ( 0.169)   |
  0.92- 0.89  |        31    |    1.182 ( 0.279)   |    1.179 ( 0.181)   |    0.785 ( 0.198)   |
  0.89- 0.85  |        31    |    1.256 ( 0.185)   |    1.188 ( 0.196)   |    0.909 ( 0.206)   |
  0.84- 0.80  |        33    |    1.229 ( 0.260)   |    1.058 ( 0.252)   |    1.112 ( 0.496)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       312    |    1.147 ( 0.224)   |    0.955 ( 0.232)   |    0.698 ( 0.312)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 12 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 1.50  |        11    |    1.019 ( 0.059)   |    0.663 ( 0.086)   |    0.669 ( 0.218)   |
  1.49- 1.37  |        11    |    1.106 ( 0.184)   |    0.740 ( 0.152)   |    0.601 ( 0.209)   |
  1.35- 1.26  |        11    |    1.144 ( 0.080)   |    0.821 ( 0.136)   |    0.458 ( 0.196)   |
  1.24- 1.14  |        11    |    1.169 ( 0.152)   |    0.881 ( 0.179)   |    0.572 ( 0.155)   |
  1.13- 1.07  |        11    |    1.119 ( 0.106)   |    0.859 ( 0.072)   |    0.744 ( 0.309)   |
  1.06- 0.97  |        11    |    1.140 ( 0.221)   |    0.979 ( 0.107)   |    0.618 ( 0.087)   |
  0.97- 0.93  |        11    |    1.182 ( 0.168)   |    1.107 ( 0.129)   |    0.712 ( 0.141)   |
  0.93- 0.89  |        11    |    1.162 ( 0.251)   |    1.083 ( 0.212)   |    0.739 ( 0.142)   |
  0.89- 0.86  |        11    |    1.207 ( 0.153)   |    1.077 ( 0.181)   |    0.932 ( 0.135)   |
  0.85- 0.83  |         7    |    1.109 ( 0.200)   |    0.926 ( 0.271)   |    0.839 ( 0.270)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 0.83  |       106    |    1.137 ( 0.174)   |    0.913 ( 0.214)   |    0.683 ( 0.232)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 13 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.51  |        24    |    1.100 ( 0.217)   |    0.703 ( 0.251)   |    0.638 ( 0.193)   |
  1.51- 1.39  |        24    |    1.120 ( 0.147)   |    0.780 ( 0.154)   |    0.538 ( 0.281)   |
  1.39- 1.25  |        24    |    1.071 ( 0.168)   |    0.750 ( 0.137)   |    0.591 ( 0.195)   |
  1.25- 1.17  |        24    |    1.097 ( 0.160)   |    0.792 ( 0.117)   |    0.578 ( 0.176)   |
  1.17- 1.10  |        24    |    1.125 ( 0.177)   |    0.814 ( 0.093)   |    0.598 ( 0.206)   |
  1.09- 1.00  |        24    |    1.077 ( 0.194)   |    0.950 ( 0.139)   |    0.640 ( 0.110)   |
  0.99- 0.95  |        24    |    1.026 ( 0.142)   |    1.079 ( 0.168)   |    0.696 ( 0.134)   |
  0.94- 0.90  |        24    |    1.173 ( 0.196)   |    1.114 ( 0.145)   |    0.863 ( 0.245)   |
  0.90- 0.86  |        24    |    1.159 ( 0.134)   |    1.223 ( 0.145)   |    0.882 ( 0.173)   |
  0.86- 0.81  |        21    |    1.167 ( 0.186)   |    1.136 ( 0.144)   |    1.067 ( 0.277)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       237    |    1.111 ( 0.179)   |    0.932 ( 0.237)   |    0.705 ( 0.259)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 14 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.rpb
PROFFITPEAK info: 155 peaks in the peak location table
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
       0.058068    0.090311    0.108525   (  0.000042    0.000155    0.000093 )
      -0.051600   -0.117170    0.048035   (  0.000048    0.000175    0.000105 )
       0.110151   -0.102715    0.040671   (  0.000036    0.000131    0.000078 )
   M - matrix:
       0.018168   -0.000024    0.008303   (  0.000011    0.000021    0.000013 )
      -0.000024    0.032435   -0.000005   (  0.000021    0.000056    0.000026 )
       0.008303   -0.000005    0.015739   (  0.000013    0.000026    0.000023 )
    unit cell:
      13.120(9)   8.554(6) 14.096(12)       
      90.02(6)  119.41(8)  89.94(6)   
      V = 1378(2) 
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
       0.058068    0.090311    0.108525   (  0.000042    0.000155    0.000093 )
      -0.051600   -0.117170    0.048035   (  0.000048    0.000175    0.000105 )
       0.110151   -0.102715    0.040671   (  0.000036    0.000131    0.000078 )
   M - matrix:
       0.018168   -0.000024    0.008303   (  0.000011    0.000021    0.000013 )
      -0.000024    0.032435   -0.000005   (  0.000021    0.000056    0.000026 )
       0.008303   -0.000005    0.015739   (  0.000013    0.000026    0.000023 )
    unit cell:
      13.120(9)   8.554(6) 14.096(12)       
      90.02(6)  119.41(8)  89.94(6)   
      V = 1378(2) 
OTKP changes: 54 1 1 1 
   No constraint
   UB - matrix:
       0.058471    0.090031    0.109337   (  0.000035    0.000128    0.000076 )
      -0.052195   -0.117852    0.047944   (  0.000036    0.000132    0.000079 )
       0.109884   -0.104507    0.040257   (  0.000025    0.000093    0.000055 )
   M - matrix:
       0.018218   -0.000068    0.008314   (  0.000008    0.000016    0.000010 )
      -0.000068    0.032916   -0.000014   (  0.000016    0.000043    0.000020 )
       0.008314   -0.000014    0.015874   (  0.000010    0.000020    0.000019 )
   Constraint
   UB - matrix:
       0.058471    0.090031    0.109337   (  0.000035    0.000128    0.000076 )
      -0.052195   -0.117852    0.047944   (  0.000036    0.000132    0.000079 )
       0.109884   -0.104507    0.040257   (  0.000025    0.000093    0.000055 )
   M - matrix:
       0.018213    0.000000    0.008298   (  0.000007    0.000000    0.000010 )
       0.000000    0.032685    0.000000   (  0.000000    0.000053    0.000000 )
       0.008298    0.000000    0.015771   (  0.000010    0.000000    0.000041 )
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
    unit cell:
      13.084(6)   8.491(5) 14.017(9)       
      90.05(5)  119.27(6)  89.84(4)  
      V = 1359(1) 
    unit cell:
      13.060(7)   8.500(7) 14.03(2)       
      90.0      119.31(14) 90.0     
      V = 1359(3) 
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
       0.058471    0.090031    0.109337   (  0.000035    0.000128    0.000076 )
      -0.052195   -0.117852    0.047944   (  0.000036    0.000132    0.000079 )
       0.109884   -0.104507    0.040257   (  0.000025    0.000093    0.000055 )
   M - matrix:
       0.018218   -0.000068    0.008314   (  0.000008    0.000016    0.000010 )
      -0.000068    0.032916   -0.000014   (  0.000016    0.000043    0.000020 )
       0.008314   -0.000014    0.015874   (  0.000010    0.000020    0.000019 )
    unit cell:
      13.084(6)   8.491(5) 14.017(9)       
      90.05(5)  119.27(6)  89.84(4)  
      V = 1359(1) 
OTKP changes: 54 1 1 1 
   No constraint
   UB - matrix:
       0.058472    0.090030    0.109338   (  0.000035    0.000128    0.000076 )
      -0.052196   -0.117853    0.047944   (  0.000036    0.000132    0.000079 )
       0.109884   -0.104510    0.040257   (  0.000025    0.000093    0.000055 )
   M - matrix:
       0.018218   -0.000068    0.008314   (  0.000008    0.000016    0.000010 )
      -0.000068    0.032917   -0.000014   (  0.000016    0.000043    0.000020 )
       0.008314   -0.000014    0.015874   (  0.000010    0.000020    0.000019 )
   Constraint
   UB - matrix:
       0.058472    0.090030    0.109338   (  0.000035    0.000128    0.000076 )
      -0.052196   -0.117853    0.047944   (  0.000036    0.000132    0.000079 )
       0.109884   -0.104510    0.040257   (  0.000025    0.000093    0.000055 )
   M - matrix:
       0.018213    0.000000    0.008298   (  0.000007    0.000000    0.000010 )
       0.000000    0.032685    0.000000   (  0.000000    0.000053    0.000000 )
       0.008298    0.000000    0.015771   (  0.000010    0.000000    0.000041 )
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
    unit cell:
      13.084(6)   8.491(5) 14.017(9)       
      90.05(5)  119.27(6)  89.84(4)  
      V = 1358(1) 
    unit cell:
      13.060(7)   8.500(7) 14.03(2)       
      90.0      119.31(14) 90.0     
      V = 1358(3) 
86 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.573)
HKL list info: 769 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=    -90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.rpb
21 of 139 peaks identified as outliers and rejected
118 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
118 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14.tabbin file
118 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.35  |        12    |    1.088 ( 0.135)   |    0.755 ( 0.150)   |    0.636 ( 0.232)   |
  1.33- 1.25  |        12    |    1.108 ( 0.128)   |    0.746 ( 0.164)   |    0.552 ( 0.179)   |
  1.24- 1.14  |        12    |    1.110 ( 0.161)   |    0.880 ( 0.105)   |    0.589 ( 0.181)   |
  1.14- 1.10  |        12    |    1.073 ( 0.218)   |    0.874 ( 0.156)   |    0.453 ( 0.194)   |
  1.07- 1.03  |        12    |    1.045 ( 0.138)   |    0.974 ( 0.087)   |    0.651 ( 0.095)   |
  1.03- 0.96  |        12    |    1.139 ( 0.153)   |    1.035 ( 0.162)   |    0.752 ( 0.253)   |
  0.93- 0.91  |        12    |    1.140 ( 0.208)   |    1.112 ( 0.111)   |    0.711 ( 0.141)   |
  0.90- 0.86  |        12    |    1.203 ( 0.131)   |    1.254 ( 0.150)   |    0.797 ( 0.150)   |
  0.86- 0.84  |        12    |    1.125 ( 0.214)   |    1.008 ( 0.281)   |    0.975 ( 0.272)   |
  0.84- 0.80  |        10    |    1.162 ( 0.257)   |    1.058 ( 0.210)   |    1.106 ( 0.263)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       118    |    1.118 ( 0.183)   |    0.968 ( 0.224)   |    0.716 ( 0.272)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
       0.058494    0.090018    0.109148   (  0.000012    0.000042    0.000025 )
      -0.052110   -0.117975    0.047950   (  0.000010    0.000036    0.000021 )
       0.109840   -0.104331    0.040074   (  0.000009    0.000031    0.000019 )
   M - matrix:
       0.018202   -0.000046    0.008288   (  0.000003    0.000005    0.000003 )
      -0.000046    0.032906   -0.000012   (  0.000005    0.000013    0.000006 )
       0.008288   -0.000012    0.015818   (  0.000003    0.000006    0.000006 )
    unit cell:
      13.0859(19)   8.4926(14) 14.037(3)        
      90.025(15)  119.237(18)  89.893(13) 
      V = 1361.3(4) 
OTKP changes: 118 1 1 1 
   No constraint
   UB - matrix:
       0.058472    0.089741    0.109100   (  0.000010    0.000035    0.000021 )
      -0.052198   -0.117880    0.047817   (  0.000006    0.000023    0.000014 )
       0.109985   -0.104233    0.040265   (  0.000008    0.000030    0.000018 )
   M - matrix:
       0.018240   -0.000064    0.008312   (  0.000002    0.000004    0.000003 )
      -0.000064    0.032814   -0.000043   (  0.000004    0.000010    0.000005 )
       0.008312   -0.000043    0.015811   (  0.000003    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058472    0.089741    0.109100   (  0.000010    0.000035    0.000021 )
      -0.052198   -0.117880    0.047817   (  0.000006    0.000023    0.000014 )
       0.109985   -0.104233    0.040265   (  0.000008    0.000030    0.000018 )
   M - matrix:
       0.018226    0.000000    0.008305   (  0.000002    0.000000    0.000004 )
       0.000000    0.032627    0.000000   (  0.000000    0.000019    0.000000 )
       0.008305    0.000000    0.015822   (  0.000004    0.000000    0.000015 )
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
    unit cell:
      13.0808(16)   8.5046(12) 14.050(2)        
      89.959(12)  119.304(14)  89.890(10) 
      V = 1363.0(3) 
    unit cell:
      13.071(3)   8.521(2) 14.029(9)       
      90.0      119.28(5)  90.0      
      V = 1363(1) 

*** 3D peak analysis started - run 14 (2nd cycle) ***
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.672)
HKL list info: 771 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058472    0.089741    0.109100   (  0.000010    0.000035    0.000021 )
      -0.052198   -0.117880    0.047817   (  0.000006    0.000023    0.000014 )
       0.109985   -0.104233    0.040265   (  0.000008    0.000030    0.000018 )
   M - matrix:
       0.018240   -0.000064    0.008312   (  0.000002    0.000004    0.000003 )
      -0.000064    0.032814   -0.000043   (  0.000004    0.000010    0.000005 )
       0.008312   -0.000043    0.015811   (  0.000003    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058472    0.089741    0.109100   (  0.000010    0.000035    0.000021 )
      -0.052198   -0.117880    0.047817   (  0.000006    0.000023    0.000014 )
       0.109985   -0.104233    0.040265   (  0.000008    0.000030    0.000018 )
   M - matrix:
       0.018226    0.000000    0.008305   (  0.000002    0.000000    0.000004 )
       0.000000    0.032627    0.000000   (  0.000000    0.000019    0.000000 )
       0.008305    0.000000    0.015822   (  0.000004    0.000000    0.000015 )
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
    unit cell:
      13.0808(16)   8.5046(12) 14.050(2)        
      89.959(12)  119.304(14)  89.890(10) 
      V = 1363.0(3) 
    unit cell:
      13.071(3)   8.521(2) 14.029(9)       
      90.0      119.28(5)  90.0      
      V = 1363(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=    -90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.rpb
19 of 141 peaks identified as outliers and rejected
122 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
122 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14.tabbin file
122 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.35  |        12    |    1.116 ( 0.120)   |    0.761 ( 0.137)   |    0.629 ( 0.239)   |
  1.33- 1.25  |        12    |    1.133 ( 0.186)   |    0.744 ( 0.202)   |    0.572 ( 0.228)   |
  1.25- 1.14  |        12    |    1.123 ( 0.192)   |    0.877 ( 0.108)   |    0.633 ( 0.168)   |
  1.14- 1.10  |        12    |    1.080 ( 0.149)   |    0.880 ( 0.184)   |    0.550 ( 0.193)   |
  1.10- 1.03  |        12    |    1.097 ( 0.094)   |    0.940 ( 0.121)   |    0.558 ( 0.129)   |
  1.03- 0.99  |        12    |    1.108 ( 0.176)   |    0.958 ( 0.129)   |    0.774 ( 0.300)   |
  0.97- 0.91  |        12    |    1.215 ( 0.271)   |    1.183 ( 0.156)   |    0.742 ( 0.187)   |
  0.91- 0.87  |        12    |    1.137 ( 0.159)   |    1.262 ( 0.158)   |    0.798 ( 0.149)   |
  0.87- 0.84  |        12    |    1.160 ( 0.221)   |    1.075 ( 0.248)   |    0.943 ( 0.262)   |
  0.84- 0.80  |        14    |    1.128 ( 0.297)   |    0.986 ( 0.287)   |    1.215 ( 0.732)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       122    |    1.130 ( 0.201)   |    0.967 ( 0.242)   |    0.749 ( 0.379)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 15 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_15_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_31.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_15_31.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_31.rpb
PROFFITPEAK info: 143 peaks in the peak location table
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
   UB - matrix:
       0.058872    0.089369    0.108728   (  0.000139    0.000051    0.000126 )
      -0.051834   -0.117091    0.047960   (  0.000148    0.000054    0.000134 )
       0.109011   -0.104581    0.039229   (  0.000104    0.000038    0.000095 )
   M - matrix:
       0.018036   -0.000070    0.008192   (  0.000032    0.000025    0.000022 )
      -0.000070    0.032634   -0.000001   (  0.000025    0.000017    0.000023 )
       0.008192   -0.000001    0.015661   (  0.000022    0.000023    0.000031 )
    unit cell:
      13.137(12)   8.528(8) 14.098(14)       
      90.09(8)   119.17(10) 89.81(7)   
      V = 1379(2) 
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
   UB - matrix:
       0.058872    0.089369    0.108728   (  0.000139    0.000051    0.000126 )
      -0.051834   -0.117091    0.047960   (  0.000148    0.000054    0.000134 )
       0.109011   -0.104581    0.039229   (  0.000104    0.000038    0.000095 )
   M - matrix:
       0.018036   -0.000070    0.008192   (  0.000032    0.000025    0.000022 )
      -0.000070    0.032634   -0.000001   (  0.000025    0.000017    0.000023 )
       0.008192   -0.000001    0.015661   (  0.000022    0.000023    0.000031 )
    unit cell:
      13.137(12)   8.528(8) 14.098(14)       
      90.09(8)   119.17(10) 89.81(7)   
      V = 1379(2) 
OTKP changes: 50 1 1 1 
   No constraint
   UB - matrix:
       0.058335    0.089729    0.109143   (  0.000115    0.000042    0.000105 )
      -0.051852   -0.118262    0.047907   (  0.000109    0.000040    0.000100 )
       0.110234   -0.103672    0.039778   (  0.000073    0.000027    0.000066 )
   M - matrix:
       0.018243   -0.000062    0.008268   (  0.000024    0.000019    0.000018 )
      -0.000062    0.032785    0.000004   (  0.000019    0.000013    0.000017 )
       0.008268    0.000004    0.015789   (  0.000018    0.000017    0.000025 )
   Constraint
   UB - matrix:
       0.058335    0.089729    0.109143   (  0.000115    0.000042    0.000105 )
      -0.051852   -0.118262    0.047907   (  0.000109    0.000040    0.000100 )
       0.110234   -0.103672    0.039778   (  0.000073    0.000027    0.000066 )
   M - matrix:
       0.018364    0.000000    0.008386   (  0.000072    0.000000    0.000052 )
       0.000000    0.032779    0.000000   (  0.000000    0.000014    0.000000 )
       0.008386    0.000000    0.015817   (  0.000052    0.000000    0.000049 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
      13.060(8)   8.508(6) 14.038(11)       
      90.09(6)  119.15(7)  89.83(5)   
      V = 1362(2) 
    unit cell:
      13.06(4)   8.5117(18) 14.07(4)       
      90.0     119.5(4)     90.0     
      V = 1362(5) 
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
   UB - matrix:
       0.058335    0.089729    0.109143   (  0.000115    0.000042    0.000105 )
      -0.051852   -0.118262    0.047907   (  0.000109    0.000040    0.000100 )
       0.110234   -0.103672    0.039778   (  0.000073    0.000027    0.000066 )
   M - matrix:
       0.018243   -0.000062    0.008268   (  0.000024    0.000019    0.000018 )
      -0.000062    0.032785    0.000004   (  0.000019    0.000013    0.000017 )
       0.008268    0.000004    0.015789   (  0.000018    0.000017    0.000025 )
    unit cell:
      13.060(8)   8.508(6) 14.038(11)       
      90.09(6)  119.15(7)  89.83(5)   
      V = 1362(2) 
OTKP changes: 50 1 1 1 
   No constraint
   UB - matrix:
       0.058334    0.089729    0.109143   (  0.000115    0.000042    0.000105 )
      -0.051852   -0.118264    0.047907   (  0.000109    0.000040    0.000100 )
       0.110236   -0.103671    0.039779   (  0.000073    0.000027    0.000066 )
   M - matrix:
       0.018243   -0.000062    0.008268   (  0.000024    0.000019    0.000018 )
      -0.000062    0.032785    0.000004   (  0.000019    0.000013    0.000017 )
       0.008268    0.000004    0.015790   (  0.000018    0.000017    0.000025 )
   Constraint
   UB - matrix:
       0.058334    0.089729    0.109143   (  0.000115    0.000042    0.000105 )
      -0.051852   -0.118264    0.047907   (  0.000109    0.000040    0.000100 )
       0.110236   -0.103671    0.039779   (  0.000073    0.000027    0.000066 )
   M - matrix:
       0.018365    0.000000    0.008386   (  0.000072    0.000000    0.000052 )
       0.000000    0.032779    0.000000   (  0.000000    0.000014    0.000000 )
       0.008386    0.000000    0.015817   (  0.000052    0.000000    0.000049 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
      13.060(8)   8.508(6) 14.038(11)       
      90.09(6)  119.15(7)  89.83(5)   
      V = 1362(2) 
    unit cell:
      13.06(4)   8.5117(18) 14.07(4)       
      90.0     119.5(4)     90.0     
      V = 1362(5) 
79 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_15"
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.656)
HKL list info: 769 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=     90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_15_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_15_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_31.rpb
22 of 144 peaks identified as outliers and rejected
122 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
122 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15.tabbin file
122 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_15.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 1.36  |        12    |    1.036 ( 0.162)   |    0.644 ( 0.113)   |    0.741 ( 0.270)   |
  1.35- 1.24  |        12    |    0.984 ( 0.154)   |    0.684 ( 0.156)   |    0.551 ( 0.175)   |
  1.23- 1.17  |        12    |    1.097 ( 0.144)   |    0.783 ( 0.118)   |    0.572 ( 0.082)   |
  1.17- 1.10  |        12    |    1.255 ( 0.241)   |    0.869 ( 0.132)   |    0.593 ( 0.257)   |
  1.10- 1.05  |        12    |    1.102 ( 0.132)   |    0.957 ( 0.091)   |    0.581 ( 0.145)   |
  1.04- 1.01  |        12    |    0.984 ( 0.274)   |    0.906 ( 0.207)   |    0.658 ( 0.146)   |
  0.99- 0.92  |        12    |    1.228 ( 0.195)   |    1.208 ( 0.128)   |    0.640 ( 0.097)   |
  0.91- 0.87  |        12    |    1.097 ( 0.220)   |    1.144 ( 0.229)   |    0.815 ( 0.316)   |
  0.87- 0.84  |        12    |    1.141 ( 0.165)   |    1.109 ( 0.217)   |    1.000 ( 0.269)   |
  0.84- 0.80  |        14    |    1.149 ( 0.179)   |    1.040 ( 0.228)   |    1.025 ( 0.254)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 0.80  |       122    |    1.108 ( 0.210)   |    0.936 ( 0.250)   |    0.723 ( 0.275)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.058498    0.089816    0.109163   (  0.000035    0.000012    0.000032 )
      -0.051906   -0.118222    0.047889   (  0.000022    0.000008    0.000021 )
       0.110104   -0.103703    0.039829   (  0.000020    0.000007    0.000018 )
   M - matrix:
       0.018239   -0.000028    0.008285   (  0.000006    0.000005    0.000005 )
      -0.000028    0.032798    0.000013   (  0.000005    0.000003    0.000004 )
       0.008285    0.000013    0.015796   (  0.000005    0.000004    0.000007 )
    unit cell:
      13.070(2)    8.5066(15) 14.044(3)        
      90.073(16) 119.218(19)  89.908(13) 
      V = 1362.8(4) 
OTKP changes: 122 1 1 1 
   No constraint
   UB - matrix:
       0.058517    0.089698    0.109127   (  0.000032    0.000011    0.000029 )
      -0.051896   -0.118159    0.047894   (  0.000022    0.000008    0.000020 )
       0.110078   -0.103849    0.039773   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018235   -0.000051    0.008278   (  0.000007    0.000005    0.000005 )
      -0.000051    0.032792   -0.000001   (  0.000005    0.000003    0.000004 )
       0.008278   -0.000001    0.015784   (  0.000005    0.000004    0.000007 )
   Constraint
   UB - matrix:
       0.058517    0.089698    0.109127   (  0.000032    0.000011    0.000029 )
      -0.051896   -0.118159    0.047894   (  0.000022    0.000008    0.000020 )
       0.110078   -0.103849    0.039773   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018358    0.000000    0.008350   (  0.000026    0.000000    0.000020 )
       0.000000    0.032783    0.000000   (  0.000000    0.000005    0.000000 )
       0.008350    0.000000    0.015809   (  0.000020    0.000000    0.000021 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
      13.070(2)    8.5074(15) 14.048(3)        
      90.063(15) 119.207(19)  89.866(14) 
      V = 1363.5(4) 
    unit cell:
      13.056(14)   8.5159(7) 14.069(15)       
      90.0       119.35(14)  90.0       
      V = 1363(2) 

*** 3D peak analysis started - run 15 (2nd cycle) ***
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.675)
HKL list info: 769 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058517    0.089698    0.109127   (  0.000032    0.000011    0.000029 )
      -0.051896   -0.118159    0.047894   (  0.000022    0.000008    0.000020 )
       0.110078   -0.103849    0.039773   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018235   -0.000051    0.008278   (  0.000007    0.000005    0.000005 )
      -0.000051    0.032792   -0.000001   (  0.000005    0.000003    0.000004 )
       0.008278   -0.000001    0.015784   (  0.000005    0.000004    0.000007 )
   Constraint
   UB - matrix:
       0.058517    0.089698    0.109127   (  0.000032    0.000011    0.000029 )
      -0.051896   -0.118159    0.047894   (  0.000022    0.000008    0.000020 )
       0.110078   -0.103849    0.039773   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018358    0.000000    0.008350   (  0.000026    0.000000    0.000020 )
       0.000000    0.032783    0.000000   (  0.000000    0.000005    0.000000 )
       0.008350    0.000000    0.015809   (  0.000020    0.000000    0.000021 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
      13.070(2)    8.5074(15) 14.048(3)        
      90.063(15) 119.207(19)  89.866(14) 
      V = 1363.5(4) 
    unit cell:
      13.056(14)   8.5159(7) 14.069(15)       
      90.0       119.35(14)  90.0       
      V = 1363(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=     90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_15_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_15_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_31.rpb
21 of 143 peaks identified as outliers and rejected
122 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
122 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15.tabbin file
122 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_15.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 1.37  |        12    |    1.124 ( 0.213)   |    0.733 ( 0.185)   |    0.696 ( 0.254)   |
  1.36- 1.25  |        12    |    0.988 ( 0.171)   |    0.658 ( 0.124)   |    0.532 ( 0.162)   |
  1.24- 1.17  |        12    |    1.038 ( 0.156)   |    0.739 ( 0.138)   |    0.576 ( 0.169)   |
  1.17- 1.10  |        12    |    1.203 ( 0.208)   |    0.885 ( 0.162)   |    0.597 ( 0.231)   |
  1.09- 1.04  |        12    |    1.088 ( 0.184)   |    0.903 ( 0.091)   |    0.584 ( 0.196)   |
  1.03- 1.01  |        12    |    1.155 ( 0.276)   |    0.924 ( 0.210)   |    0.688 ( 0.347)   |
  0.99- 0.92  |        12    |    1.173 ( 0.187)   |    1.202 ( 0.165)   |    0.593 ( 0.137)   |
  0.91- 0.87  |        12    |    1.111 ( 0.222)   |    1.192 ( 0.171)   |    0.858 ( 0.326)   |
  0.87- 0.84  |        12    |    1.124 ( 0.181)   |    1.072 ( 0.215)   |    1.076 ( 0.290)   |
  0.83- 0.80  |        14    |    1.207 ( 0.201)   |    1.041 ( 0.228)   |    1.016 ( 0.235)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 0.80  |       122    |    1.123 ( 0.213)   |    0.937 ( 0.251)   |    0.727 ( 0.307)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.2  |       311    |    1.106 ( 0.167)   |    0.977 ( 0.238)   |    0.710 ( 0.269)   |
 10.2-13.0  |       311    |    1.105 ( 0.177)   |    0.977 ( 0.223)   |    0.688 ( 0.271)   |
 13.0-16.3  |       311    |    1.114 ( 0.169)   |    0.970 ( 0.225)   |    0.694 ( 0.299)   |
 16.3-19.5  |       311    |    1.104 ( 0.182)   |    0.966 ( 0.237)   |    0.716 ( 0.358)   |
 19.5-22.1  |       311    |    1.119 ( 0.185)   |    0.925 ( 0.231)   |    0.674 ( 0.270)   |
 22.1-24.5  |       311    |    1.121 ( 0.194)   |    0.924 ( 0.219)   |    0.661 ( 0.276)   |
 24.6-27.8  |       311    |    1.135 ( 0.185)   |    0.911 ( 0.205)   |    0.639 ( 0.265)   |
 27.8-31.9  |       311    |    1.142 ( 0.217)   |    0.884 ( 0.211)   |    0.653 ( 0.240)   |
 31.9-35.1  |       311    |    1.134 ( 0.221)   |    0.850 ( 0.208)   |    0.635 ( 0.227)   |
 35.1-44.0  |       314    |    1.157 ( 0.217)   |    0.802 ( 0.201)   |    0.574 ( 0.186)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      3113    |    1.124 ( 0.193)   |    0.919 ( 0.227)   |    0.664 ( 0.272)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0014 b=0.97
 e2 dimension: a=-0.0059 b=1.13
 e3 dimension: a=-0.0055 b=1.12

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_15"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:       110
Maximum peak integral for reflections I/sig<=    100 - raw:      6134 lp-corr:      9014
Maximum peak integral for reflections I/sig<=  10000 - raw:      6134 lp-corr:      9014
PROFFITPEAK - Finished at Mon Feb 19 09:45:00 2024
PROFFITMAIN - Started at Mon Feb 19 09:45:00 2024
OTKP changes: 3098 5 9 8 
OTKP changes: 3098 5 9 8 
   No constraint
   UB - matrix:
       0.058609    0.089997    0.108876   (  0.000005    0.000007    0.000005 )
      -0.051890   -0.117686    0.048146   (  0.000004    0.000006    0.000004 )
       0.109807   -0.103756    0.040020   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018185   -0.000012    0.008277   (  0.000001    0.000001    0.000001 )
      -0.000012    0.032715   -0.000020   (  0.000001    0.000003    0.000001 )
       0.008277   -0.000020    0.015774   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.058609    0.089997    0.108876   (  0.000005    0.000007    0.000005 )
      -0.051890   -0.117686    0.048146   (  0.000004    0.000006    0.000004 )
       0.109807   -0.103756    0.040020   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018183    0.000000    0.008269   (  0.000001    0.000000    0.000001 )
       0.000000    0.032729    0.000000   (  0.000000    0.000002    0.000000 )
       0.008269    0.000000    0.015756   (  0.000001    0.000000    0.000001 )
UB fit with 3113 obs out of 3113 (total:3113,skipped:0) (100.00%)
    unit cell:
      13.0944(6)   8.5174(4) 14.0597(6)       
      89.958(3)  119.256(4)  89.996(3)  
      V = 1368.06(10) 
    unit cell:
      13.0927(5)   8.5146(2) 14.0647(6)       
      90.0       119.246(5)  90.0       
      V = 1368.06(9) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed
Run 12 has been already processed
Run 13 has been already processed

*** 3D integration started - run 14 (iprocessrunproffitmain) ***

Discarded reflections (start of 14, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=    -90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.058594    0.089717    0.108953   (  0.000011    0.000040    0.000024 )
      -0.052008   -0.117819    0.047922   (  0.000009    0.000031    0.000019 )
       0.109799   -0.104041    0.040041   (  0.000010    0.000035    0.000021 )
   M - matrix:
       0.018194   -0.000039    0.008288   (  0.000003    0.000005    0.000003 )
      -0.000039    0.032755   -0.000037   (  0.000005    0.000013    0.000006 )
       0.008288   -0.000037    0.015771   (  0.000003    0.000006    0.000006 )
    unit cell:
      13.0960(19)   8.5122(14) 14.066(3)        
      89.944(14)  119.294(17)  89.947(13) 
      V = 1367.5(4) 
OTKP changes: 122 1 1 1 
   No constraint
   UB - matrix:
       0.058498    0.089712    0.109126   (  0.000010    0.000036    0.000022 )
      -0.052220   -0.117915    0.047817   (  0.000008    0.000027    0.000016 )
       0.109972   -0.104221    0.040292   (  0.000009    0.000032    0.000019 )
   M - matrix:
       0.018243   -0.000056    0.008318   (  0.000002    0.000005    0.000003 )
      -0.000056    0.032814   -0.000048   (  0.000005    0.000011    0.000005 )
       0.008318   -0.000048    0.015818   (  0.000003    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058498    0.089712    0.109126   (  0.000010    0.000036    0.000022 )
      -0.052220   -0.117915    0.047817   (  0.000008    0.000027    0.000016 )
       0.109972   -0.104221    0.040292   (  0.000009    0.000032    0.000019 )
   M - matrix:
       0.018230    0.000000    0.008308   (  0.000002    0.000000    0.000004 )
       0.000000    0.032656    0.000000   (  0.000000    0.000019    0.000000 )
       0.008308    0.000000    0.015823   (  0.000004    0.000000    0.000015 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
      13.0814(17)   8.5045(12) 14.048(2)        
      89.936(13)  119.316(15)  89.917(11) 
      V = 1362.7(3) 
    unit cell:
      13.072(3)   8.518(2) 14.031(9)       
      90.0      119.29(5)  90.0      
      V = 1362.7(10) 
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
HKL list info: 736 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058498    0.089712    0.109126   (  0.000010    0.000036    0.000022 )
      -0.052220   -0.117915    0.047817   (  0.000008    0.000027    0.000016 )
       0.109972   -0.104221    0.040292   (  0.000009    0.000032    0.000019 )
   M - matrix:
       0.018243   -0.000056    0.008318   (  0.000002    0.000005    0.000003 )
      -0.000056    0.032814   -0.000048   (  0.000005    0.000011    0.000005 )
       0.008318   -0.000048    0.015818   (  0.000003    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.058498    0.089712    0.109126   (  0.000010    0.000036    0.000022 )
      -0.052220   -0.117915    0.047817   (  0.000008    0.000027    0.000016 )
       0.109972   -0.104221    0.040292   (  0.000009    0.000032    0.000019 )
   M - matrix:
       0.018230    0.000000    0.008308   (  0.000002    0.000000    0.000004 )
       0.000000    0.032656    0.000000   (  0.000000    0.000019    0.000000 )
       0.008308    0.000000    0.015823   (  0.000004    0.000000    0.000015 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
      13.0814(17)   8.5045(12) 14.048(2)        
      89.936(13)  119.316(15)  89.917(11) 
      V = 1362.7(3) 
    unit cell:
      13.072(3)   8.518(2) 14.031(9)       
      90.0      119.29(5)  90.0      
      V = 1362.7(10) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 14) *******
   No constraint
   UB - matrix:
       0.135066   -0.000412    0.061587   (  0.000008    0.000030    0.000018 )
       0.000001    0.181143   -0.000129   (  0.000009    0.000034    0.000020 )
      -0.000004    0.000009    0.109667   (  0.000008    0.000030    0.000018 )
   M - matrix:
       0.018243   -0.000055    0.008318   (  0.000002    0.000004    0.000003 )
      -0.000055    0.032813   -0.000048   (  0.000004    0.000012    0.000005 )
       0.008318   -0.000048    0.015820   (  0.000003    0.000005    0.000005 )
   Constraint
   UB - matrix:
       0.135066   -0.000412    0.061587   (  0.000008    0.000030    0.000018 )
       0.000001    0.181143   -0.000129   (  0.000009    0.000034    0.000020 )
      -0.000004    0.000009    0.109667   (  0.000008    0.000030    0.000018 )
   M - matrix:
       0.018230    0.000000    0.008308   (  0.000002    0.000000    0.000004 )
       0.000000    0.032656    0.000000   (  0.000000    0.000019    0.000000 )
       0.008308    0.000000    0.015823   (  0.000004    0.000000    0.000015 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
      13.0813(13)   8.5047(16) 14.047(2)        
      89.935(14)  119.316(14)  89.919(11) 
      V = 1362.7(3) 
    unit cell:
      13.072(3)   8.518(2) 14.031(9)       
      90.0      119.29(5)  90.0      
      V = 1362.7(10) 
*** End best per run unit cell (run 14) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=    -90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_14_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_14_31.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 14: 15 0
Discarded reflections (end of 14, iprocessrunproffitmain):
 15 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 14 ***


*** 3D integration started - run 15 (iprocessrunproffitmain) ***

Discarded reflections (start of 15, iprocessrunproffitmain):
 15 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=     90.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.058521    0.089797    0.108919   (  0.000031    0.000011    0.000028 )
      -0.051897   -0.117835    0.047932   (  0.000022    0.000008    0.000020 )
       0.109864   -0.103819    0.039847   (  0.000027    0.000010    0.000025 )
   M - matrix:
       0.018188   -0.000036    0.008264   (  0.000007    0.000005    0.000005 )
      -0.000036    0.032727   -0.000004   (  0.000005    0.000003    0.000005 )
       0.008264   -0.000004    0.015749   (  0.000005    0.000005    0.000007 )
    unit cell:
      13.090(2)    8.5158(16) 14.067(3)        
      90.034(15) 119.229(19)  89.910(15) 
      V = 1368.4(4) 
OTKP changes: 122 1 1 1 
   No constraint
   UB - matrix:
       0.058530    0.089693    0.109131   (  0.000029    0.000010    0.000027 )
      -0.051907   -0.118155    0.047894   (  0.000019    0.000007    0.000017 )
       0.110081   -0.103854    0.039782   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018238   -0.000049    0.008281   (  0.000006    0.000004    0.000005 )
      -0.000049    0.032791   -0.000002   (  0.000004    0.000003    0.000004 )
       0.008281   -0.000002    0.015786   (  0.000005    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058530    0.089693    0.109131   (  0.000029    0.000010    0.000027 )
      -0.051907   -0.118155    0.047894   (  0.000019    0.000007    0.000017 )
       0.110081   -0.103854    0.039782   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018370    0.000000    0.008359   (  0.000025    0.000000    0.000019 )
       0.000000    0.032781    0.000000   (  0.000000    0.000005    0.000000 )
       0.008359    0.000000    0.015821   (  0.000019    0.000000    0.000020 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
      13.070(2)    8.5075(14) 14.048(2)        
      90.059(14) 119.211(17)  89.870(13) 
      V = 1363.4(4) 
    unit cell:
      13.055(14)   8.5175(7) 14.067(14)       
      90.0       119.36(14)  90.0       
      V = 1363(2) 
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
HKL list info: 737 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058530    0.089693    0.109131   (  0.000029    0.000010    0.000027 )
      -0.051907   -0.118155    0.047894   (  0.000019    0.000007    0.000017 )
       0.110081   -0.103854    0.039782   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018238   -0.000049    0.008281   (  0.000006    0.000004    0.000005 )
      -0.000049    0.032791   -0.000002   (  0.000004    0.000003    0.000004 )
       0.008281   -0.000002    0.015786   (  0.000005    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058530    0.089693    0.109131   (  0.000029    0.000010    0.000027 )
      -0.051907   -0.118155    0.047894   (  0.000019    0.000007    0.000017 )
       0.110081   -0.103854    0.039782   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018370    0.000000    0.008359   (  0.000025    0.000000    0.000019 )
       0.000000    0.032781    0.000000   (  0.000000    0.000005    0.000000 )
       0.008359    0.000000    0.015821   (  0.000019    0.000000    0.000020 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
      13.070(2)    8.5075(14) 14.048(2)        
      90.059(14) 119.211(17)  89.870(13) 
      V = 1363.4(4) 
    unit cell:
      13.055(14)   8.5175(7) 14.067(14)       
      90.0       119.36(14)  90.0       
      V = 1363(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 15) *******
   No constraint
   UB - matrix:
       0.058530    0.089693    0.109131   (  0.000029    0.000010    0.000027 )
      -0.051907   -0.118155    0.047894   (  0.000019    0.000007    0.000017 )
       0.110081   -0.103854    0.039782   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018238   -0.000049    0.008281   (  0.000006    0.000004    0.000005 )
      -0.000049    0.032791   -0.000002   (  0.000004    0.000003    0.000004 )
       0.008281   -0.000002    0.015786   (  0.000005    0.000004    0.000006 )
   Constraint
   UB - matrix:
       0.058530    0.089693    0.109131   (  0.000029    0.000010    0.000027 )
      -0.051907   -0.118155    0.047894   (  0.000019    0.000007    0.000017 )
       0.110081   -0.103854    0.039782   (  0.000023    0.000008    0.000021 )
   M - matrix:
       0.018370    0.000000    0.008359   (  0.000025    0.000000    0.000019 )
       0.000000    0.032781    0.000000   (  0.000000    0.000005    0.000000 )
       0.008359    0.000000    0.015821   (  0.000019    0.000000    0.000020 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
      13.070(2)    8.5075(14) 14.048(2)        
      90.059(14) 119.211(17)  89.870(13) 
      V = 1363.4(4) 
    unit cell:
      13.055(14)   8.5175(7) 14.067(14)       
      90.0       119.36(14)  90.0       
      V = 1363(2) 
*** End best per run unit cell (run 15) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    108.44 ka=    -61.32 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_15_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=80, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=31, end=80,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_31.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_15_31.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_15_31.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 15: 16 0
Discarded reflections (end of 15, iprocessrunproffitmain):
 31 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 15 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058506    0.089951    0.108946   (  0.000007    0.000010    0.000007 )
      -0.051990   -0.118009    0.048012   (  0.000005    0.000008    0.000005 )
       0.109794   -0.103751    0.040053   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.018181    0.000007    0.008275   (  0.000002    0.000002    0.000001 )
       0.000007    0.032781   -0.000022   (  0.000002    0.000003    0.000002 )
       0.008275   -0.000022    0.015779   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058506    0.089951    0.108946   (  0.000007    0.000010    0.000007 )
      -0.051990   -0.118009    0.048012   (  0.000005    0.000008    0.000005 )
       0.109794   -0.103751    0.040053   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.018182    0.000000    0.008269   (  0.000002    0.000000    0.000001 )
       0.000000    0.032802    0.000000   (  0.000000    0.000003    0.000000 )
       0.008269    0.000000    0.015757   (  0.000001    0.000000    0.000002 )
UB fit with 3113 obs out of 3113 (total:3113,skipped:0) (100.00%)
    unit cell:
      13.0950(7)   8.5087(5) 14.0564(8)       
      89.929(4)  119.249(6)  90.048(4)  
      V = 1366.51(13) 
    unit cell:
      13.0926(9)   8.5052(4) 14.0641(10)       
      90.0       119.243(9)  90.0        
      V = 1366.51(15) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 31 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 222 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_12.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_15.rrpprof
9349 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:45:01 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
41 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2831    4828    5110    5220    5335    5848    6688    7871    8975    9262    9308
Percent     30.4    51.9    54.9    56.1    57.3    62.8    71.9    84.6    96.4    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         9349    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         9349    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    100091           930        233420.08          66.19     100.00
    100047-     36585           930         63087.17          33.27     100.00
     36552-     12059           930         22716.98          19.83     100.00
     12052-      2567           930          6392.71          10.01     100.00
      2564-       140           930           825.03           2.71      39.46
       140-        67           930            86.70           0.52       0.11
        67-       -21           930            48.01           0.34       0.00
       -21-       -61           930           -48.57          -0.42       0.00
       -61-       -76           930           -68.69          -0.49       0.00
       -76-      -611           938          -125.90          -1.00       0.00
------------------------------------------------------------------------------------
   1920016-      -611          9308         32605.20          13.08      43.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.58           930         80254.97          29.20       42.90
      1.58-      1.37           930         60338.03          19.28       47.96
      1.37-      1.27           930         39431.35          12.66       41.18
      1.27-      1.18           930         32802.26          11.83       43.98
      1.18-      1.10           930         25073.96           9.62       41.72
      1.10-      1.03           930         24276.73           9.88       47.85
      1.03-      0.95           930         20202.31           9.04       40.54
      0.95-      0.90           930         18962.14           9.94       46.24
      0.90-      0.85           930         13350.20           9.07       42.47
      0.85-      0.79           938         11541.21          10.34       44.35
------------------------------------------------------------------------------------
     12.26-      0.79          9308         32605.20          13.08       43.92
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:45:01 2024
Sorting 9308 observations
932 unique observations with >     7.00 F2/sig(F2)
9308 observations in 15 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11       0     201    1572
   12       0      68    1641
   13       0     142    1784
   14       1      78    1862
   15       1      78    1940
Total number of frames 1940
Maximum number of 932 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
9308 observations in 15 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      67     176
    4       0      51     228
    5       0      26     255
    6       0      26     282
    7       0      50     333
    8       0      31     365
    9       0      31     397
   10       0      65     463
   11       0      67     531
   12       0      22     554
   13       0      47     602
   14       0      26     629
   15       0      26     656
Total number of frames 656
3605 observations >     7.00 F2/sig(F2)
3605 observations in 15 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
Total number of frames 652
Frame #115 of 652 skipped from refinement
Frame #154 of 652 skipped from refinement
Frame #168 of 652 skipped from refinement
Frame #194 of 652 skipped from refinement
Frame #499 of 652 skipped from refinement
Frame #558 of 652 skipped from refinement
Frame #579 of 652 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.7 (Out of 3605 removed 182 = 3423, unique = 934)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
3423 observations in 15 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
Total number of frames 652
Frame #31 of 652 skipped from refinement
Frame #115 of 652 skipped from refinement
Frame #154 of 652 skipped from refinement
Frame #168 of 652 skipped from refinement
Frame #194 of 652 skipped from refinement
Frame #315 of 652 skipped from refinement
Frame #499 of 652 skipped from refinement
Frame #558 of 652 skipped from refinement
Frame #561 of 652 skipped from refinement
Frame #579 of 652 skipped from refinement
Frame #583 of 652 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
934 unique data precomputed (should be 934)
934 unique data with 3423 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.7 (Out of 3423 removed 0 = 3423, unique = 934)
934 unique data precomputed (should be 934)
934 unique data with 3423 observations
RMS deviation of equivalent data = 0.04446
Rint = 0.03722
2 observations identified as outliers and rejected
2786 observations used for refinement and 635 observations used for validation
 Test data:	Rint=   0.03480,  wR=   0.03863
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03711,  wR=   0.04560,  Acormin=0.985,  Acormax=1.014, Acor_av=1.001
 Test data:	Rint=   0.03461,  wR=   0.03850
 F test:    Probability=0.000, F=     1.000
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03690,  wR=   0.04538,  Acormin=0.978,  Acormax=1.022, Acor_av=1.000
 Test data:	Rint=   0.03460,  wR=   0.03870
 F test:    Probability=0.000, F=     0.994
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03549,  wR=   0.04382,  Acormin=0.958,  Acormax=1.037, Acor_av=0.999
 Test data:	Rint=   0.03323,  wR=   0.03704
 F test:    Probability=0.738, F=     1.063
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03526,  wR=   0.04354,  Acormin=0.955,  Acormax=1.042, Acor_av=0.999
 Test data:	Rint=   0.03319,  wR=   0.03710
 F test:    Probability=0.722, F=     1.058
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03410,  wR=   0.04223,  Acormin=0.928,  Acormax=1.040, Acor_av=0.994
 Test data:	Rint=   0.03144,  wR=   0.03562
 F test:    Probability=0.939, F=     1.160
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03400,  wR=   0.04209,  Acormin=0.941,  Acormax=1.054, Acor_av=1.000
 Test data:	Rint=   0.03195,  wR=   0.03613
 F test:    Probability=0.872, F=     1.115
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03389,  wR=   0.04195,  Acormin=0.940,  Acormax=1.054, Acor_av=0.997
 Test data:	Rint=   0.03184,  wR=   0.03595
 F test:    Probability=0.871, F=     1.115
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03302,  wR=   0.04102,  Acormin=0.928,  Acormax=1.047, Acor_av=0.995
 Test data:	Rint=   0.03068,  wR=   0.03535
 F test:    Probability=0.957, F=     1.181
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03174,  wR=   0.03969,  Acormin=0.931,  Acormax=1.070, Acor_av=0.994
 Test data:	Rint=   0.03035,  wR=   0.03483
 F test:    Probability=0.000, F=     0.994
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03229,  wR=   0.04001,  Acormin=0.922,  Acormax=1.061, Acor_av=0.996
 Test data:	Rint=   0.03005,  wR=   0.03452
 F test:    Probability=0.597, F=     1.025
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03221,  wR=   0.03988,  Acormin=0.928,  Acormax=1.062, Acor_av=0.995
 Test data:	Rint=   0.03020,  wR=   0.03460
 F test:    Probability=0.528, F=     1.007
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03152,  wR=   0.03937,  Acormin=0.928,  Acormax=1.063, Acor_av=0.995
 Test data:	Rint=   0.02943,  wR=   0.03421
 F test:    Probability=0.659, F=     1.042
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.03037,  wR=   0.03812,  Acormin=0.930,  Acormax=1.107, Acor_av=0.995
 Test data:	Rint=   0.03018,  wR=   0.03450
 F test:    Probability=0.000, F=     0.963
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02960,  wR=   0.03750,  Acormin=0.922,  Acormax=1.105, Acor_av=0.995
 Test data:	Rint=   0.02890,  wR=   0.03347
 F test:    Probability=0.535, F=     1.009

Final absorption model (ne=6, no=3):
   Rint=   0.03068, Acormin=0.928, Acormax=1.047, Acor_av=0.995

Combined refinement in use
Rint:    0.03871
There are 641 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 6, max odd order: 3 (37 parameters)
Refinement control: 677 pars with 229503 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04446
Using Levenberg-Marquardt:    0.00010
New wR=   0.02832
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03722 with corrections    0.02134
Rint for all data:        0.03871 with corrections    0.02290
1 observations identified as outliers and rejected
Cycle 2
wR=   0.02784
Using Levenberg-Marquardt:    0.00001
New wR=   0.02751
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03721 with corrections    0.02094
Rint for all data:        0.03871 with corrections    0.02251
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02751
Using Levenberg-Marquardt:    0.00000
New wR=   0.02737
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03721 with corrections    0.02075
Rint for all data:        0.03871 with corrections    0.02233
1 observations identified as outliers and rejected
Cycle 4
wR=   0.02710
Using Levenberg-Marquardt:    0.00000
New wR=   0.02704
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03715 with corrections    0.02059
Rint for all data:        0.03871 with corrections    0.02223
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02704
Using Levenberg-Marquardt:    0.00000
New wR=   0.02701
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03715 with corrections    0.02053
Rint for all data:        0.03871 with corrections    0.02217
0 observations identified as outliers and rejected
Final wR=   0.02701
Final frame scales: Min=  0.9011 Max=  1.0962
Final absorption correction factors: Amin=  0.9517 Amax=  1.0431
PROFFIT INFO: Inet (after scale3 abspack): min=-576.9742 max=1872725.1250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.7156 max=7500.7617

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/15 frame:1/202
9308 reflections read from tmp file
570 reflections are rejected (44 as outliers, 526 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    705    621    471    302    127     58     28     33     37

Initial Chi^2=   0.33015
Cycle 1, Chi^2=   0.94756
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.04259*<F2>)^2
Cycle 2, Chi^2=   0.99756
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03622*<F2>)^2
Cycle 3, Chi^2=   0.99967
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03380*<F2>)^2
Cycle 4, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03268*<F2>)^2
Cycle 5, Chi^2=   1.00006
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03215*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03190*<F2>)^2
Cycle 7, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03177*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03177*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1872725-    100016           930        231920.86          29.43     100.00
    100012-     36407           930         63048.01          26.12     100.00
     36339-     12037           930         22738.35          21.01     100.00
     12021-      2622           930          6394.35          13.13     100.00
      2610-       140           930           824.87           3.91      50.65
       140-        66           930            86.98           0.73       0.22
        66-       -21           930            47.87           0.47       0.00
       -21-       -61           930           -48.24          -0.49       0.00
       -61-       -76           930           -68.52          -0.55       0.00
       -76-      -577           938          -125.73          -0.93       0.00
------------------------------------------------------------------------------------
   1872725-      -577          9308         32453.85           9.28      45.05
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.58           930         79255.37          11.44       43.33
      1.58-      1.37           930         60149.99          11.56       48.60
      1.37-      1.27           930         39215.77           8.97       42.04
      1.27-      1.18           930         32777.65           9.27       45.59
      1.18-      1.10           930         24993.06           8.38       43.87
      1.10-      1.03           930         24289.59           8.88       49.03
      1.03-      0.95           930         20112.46           8.12       42.04
      0.95-      0.90           930         19000.12           8.81       47.10
      0.90-      0.85           930         13403.36           8.28       43.55
      0.85-      0.79           938         11521.25           9.06       45.31
------------------------------------------------------------------------------------
     12.26-      0.79          9308         32453.85           9.28       45.05
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.58           930         79255.37          11.44       43.33
     12.26-      1.37          1860         69702.68          11.50       45.97
     12.26-      1.27          2790         59540.38          10.65       44.66
     12.26-      1.18          3720         52849.69          10.31       44.89
     12.26-      1.10          4650         47278.37           9.92       44.69
     12.26-      1.03          5580         43446.90           9.75       45.41
     12.26-      0.95          6510         40113.41           9.52       44.93
     12.26-      0.90          7440         37474.25           9.43       45.20
     12.26-      0.85          8370         34799.71           9.30       45.02
     12.26-      0.79          9308         32453.85           9.28       45.05
------------------------------------------------------------------------------------
     12.26-      0.79          9308         32453.85           9.28       45.05
 
Scale applied to data: s=0.533981 (maximum obs:1872725.125,used system gain:1.0)!

Without outlier rejection...
Rint      0.022; Rsigma      0.038:  data 9308  -> merged 2912
With outlier rejection (X-ray)...
Rint      0.021; Rsigma      0.038:  data 9221  -> merged 2912
Rejected total: 87, method kkm 86, method Blessing 1

Completeness
direct cell (a, b, c) = (13.093, 8.505, 14.064), (alpha, beta, gamma) = (90.000, 119.243, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.790545, 12.271659


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      232      262     1.84    88.55      428
   1.86 -    1.45      250      262     3.80    95.42      950
   1.45 -    1.27      262      262     5.33   100.00     1397
   1.27 -    1.15      262      262     4.94   100.00     1295
   1.15 -    1.06      262      262     4.13   100.00     1081
   1.06 -    1.00      261      262     2.74    99.62      715
   1.00 -    0.95      254      262     2.69    96.95      683
   0.95 -    0.90      255      262     2.98    97.33      761
   0.90 -    0.87      262      262     2.82   100.00      738
   0.87 -    0.84      271      271     2.40   100.00      650
 ---------------------------------------------------------------
  14.05 -    0.84     2571     2629     3.38    97.79     8698
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:45:02 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.094979   8.508743  14.056414  89.9291 119.2486  90.0482 

    9221 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.24



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4609   4615   4628   4592   6926   6159   6166   9221


N (int>3sigma) =      0   2004   2004      0   1936   2004   2732   2776   4117


Mean intensity =    0.0   18.3   18.3   -0.0   15.5   12.2   17.1   17.5   17.4


Mean int/sigma =    0.0    9.2    9.2   -0.1    8.6    6.1    9.2    9.3    9.2

Lattice type: C chosen          Volume:      1366.51

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.805    7.811   12.981   99.06  101.46  113.97 

Niggli form:     a.a =    60.922      b.b =    61.016      c.c =   168.515
                 b.c =   -15.974      a.c =   -20.124      a.b =   -24.770 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.116    MONOCLINIC C-lattice R(int) = 0.020 [  3135] Vol =   1366.5
Cell:   13.095   8.509  13.755   89.97  116.92   89.95    Volume:      1366.51
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.019 [  2239] Vol =    683.3
Cell:    7.805   7.811  12.981   99.06  101.46  113.97    Volume:       683.26
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4592   4578   4628   4609   6899   6159   6157   9221


N (int>3sigma) =      0   1936   1936      0   2004   1936   2732   2777   4117


Mean intensity =    0.0   15.5   15.6   -0.0   18.3   10.3   17.1   16.4   17.4


Mean int/sigma =    0.0    8.6    8.6   -0.1    9.2    5.7    9.2    9.3    9.2


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.006 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       106   170
 N I>3s   96     3
 <I>    33.6   0.0
 <I/s>  18.4   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.019     2522        13.095 8.509 13.755  89.97 116.92 89.95
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.019     2522        22.886 8.509 13.095  89.95 147.60 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     2591        13.755 8.509 22.886  90.01 149.32 90.03
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.020     3056        13.095 8.509 13.755  89.97 116.92 89.95
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.020     3056        22.886 8.509 13.095  89.95 147.60 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.020     3135        13.755 8.509 22.886  90.01 149.32 90.03

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.094979   8.508743  13.754621  89.9734 116.9184  89.9518
ZERR    4.00   0.000703   0.000466   0.000404   0.0088   0.0034   0.0044
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1857294-    89919     1046     1045      291    3.6    216673.00    29.22    0.016    0.017
     89065-    30934      963      956      291    3.3     54825.44    25.49    0.026    0.028
     30818-    10480      898      875      291    3.0     19447.80    20.07    0.039    0.040
     10232-     1791      957      926      291    3.2      5171.26    11.94    0.071    0.073
      1764-       88      815      799      291    2.7       532.90     2.86    0.230    0.260
        88-       28      822      815      291    2.8        50.80     0.44    0.752    1.293
        28-       -1     1025     1025      291    3.5        11.05     0.09    0.978    6.622
        -1-      -28     1025     1023      291    3.5       -14.66    -0.12    0.942    4.758
       -29-      -64      958      958      291    3.3       -44.90    -0.38    0.696    1.306
       -64-     -577      799      799      293    2.7       -93.77    -0.68    0.459    0.550
-------------------------------------------------------------------------------------------
   1857294-     -577     9308     9221     2912    3.2     32641.51     9.24    0.021    0.023
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      597      593      291             2.0     93524.83    12.71    0.015    0.015     0.033
1.71-1.37     1321     1315      291             4.5     58616.63    10.78    0.018    0.020     0.035
1.37-1.20     1535     1526      291             5.2     37231.67     9.35    0.022    0.025     0.038
1.20-1.09     1359     1344      291             4.6     26458.41     8.32    0.025    0.028     0.041
1.09-1.01      884      875      291             3.0     23790.58     9.06    0.026    0.028     0.043
1.01-0.95      815      807      291             2.8     18618.78     7.82    0.027    0.028     0.044
0.95-0.91      854      846      291             2.9     19746.00     8.89    0.025    0.025     0.043
0.90-0.86      823      813      291             2.8     13467.45     8.11    0.029    0.031     0.045
0.86-0.83      696      679      291             2.3     12148.96     8.94    0.030    0.031     0.044
0.83-0.79      424      423      293             1.4     10225.22     8.65    0.038    0.040     0.045
------------------------------------------------------------------------------------------------------
 inf-0.79     9308     9221     2912             3.2     32641.51     9.24    0.021    0.023     0.038
 inf-0.84     8781     8698     2571             3.4     33964.66     9.28    0.021    0.023     0.038
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      593      328      291   88.7      2.0     93524.83    20.70    0.015    0.021
1.71-1.37     1315      295      291   98.6      4.5     58616.63    25.66    0.018    0.018
1.37-1.20     1526      291      291  100.0      5.2     37231.67    22.36    0.022    0.018
1.20-1.09     1344      291      291  100.0      4.6     26458.41    19.28    0.025    0.020
1.09-1.01      875      292      291   99.7      3.0     23790.58    17.18    0.026    0.024
1.01-0.95      807      298      291   97.7      2.8     18618.78    14.14    0.027    0.027
0.95-0.91      846      299      291   97.3      2.9     19746.00    16.13    0.025    0.025
0.90-0.86      813      291      291  100.0      2.8     13467.45    14.43    0.029    0.027
0.86-0.83      679      291      291  100.0      2.3     12148.96    14.27    0.030    0.028
0.83-0.79      423      430      293   68.1      1.4     10225.22    11.37    0.038    0.031
--------------------------------------------------------------------------------------------
 inf-0.79     9221     3107     2912   93.7      3.2     32641.51    18.69    0.021    0.021
 inf-0.84     8698     2629     2571   97.8      3.4     33964.66    19.13    0.021    0.021
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050441   -0.089951   -0.108946   (  0.000008    0.000010    0.000007 )
      -0.100001    0.118009   -0.048010   (  0.000005    0.000008    0.000005 )
       0.069741    0.103750   -0.040053   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.017408   -0.000028    0.007503   (  0.000002    0.000002    0.000001 )
      -0.000028    0.032781   -0.000021   (  0.000002    0.000003    0.000002 )
       0.007503   -0.000021    0.015778   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050441   -0.089951   -0.108946   (  0.000008    0.000010    0.000007 )
      -0.100001    0.118009   -0.048010   (  0.000005    0.000008    0.000005 )
       0.069741    0.103750   -0.040053   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.017401    0.000000    0.007488   (  0.000002    0.000000    0.000001 )
       0.000000    0.032802    0.000000   (  0.000000    0.000003    0.000000 )
       0.007488    0.000000    0.015756   (  0.000001    0.000000    0.000002 )
    unit cell:
      13.0949(7)   8.5088(5) 13.7547(9)       
      89.974(5)  116.918(6)  89.952(4)  
      V = 1366.52(13) 
    unit cell:
      13.0927(9)   8.5052(4) 13.7590(10)       
      90.0       116.887(9)  90.0        
      V = 1366.52(15) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=160179.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet: min=-463.1974 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7808.0249
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=391.91
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2956    5137    5585    5805    6035    7061    8741   11107   13315   13889   13981
Percent     21.1    36.7    39.9    41.5    43.2    50.5    62.5    79.4    95.2    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         9349    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         9349    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    182254           467        330868.35          83.81     100.00
    181989-     99732           467        134828.21          48.37     100.00
     99666-     61231           467         78690.15          37.37     100.00
     61154-     36393           467         46713.36          28.95     100.00
     36382-     22170           467         28478.40          22.39     100.00
     22160-     11862           467         16442.88          17.01     100.00
     11836-      5723           467          8501.42          11.88     100.00
      5720-      2484           467          4008.44           7.91     100.00
      2481-       448           467          1339.09           4.11      75.16
       446-      -463           470           111.49           0.56       0.21
------------------------------------------------------------------------------------
   1920016-      -463          4673         64956.52          26.22      87.48
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.56           467        160362.16          58.72       87.79
      1.56-      1.38           467        114289.86          36.73       89.94
      1.38-      1.26           467         92268.96          28.80       88.65
      1.26-      1.17           467         57567.49          22.14       86.30
      1.17-      1.10           467         56275.34          20.66       87.37
      1.10-      1.03           467         41408.74          18.05       88.87
      1.03-      0.95           467         42251.10          18.90       83.08
      0.95-      0.90           467         35306.61          19.03       88.44
      0.90-      0.85           467         27487.76          18.77       87.15
      0.85-      0.79           470         22619.17          20.44       87.23
------------------------------------------------------------------------------------
     12.26-      0.79          4673         64956.52          26.22       87.48
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:45:03 2024
Sorting 4673 observations
933 unique observations with >     7.00 F2/sig(F2)
4673 observations in 15 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11       1     201    1566
   12       0      68    1635
   13       0     142    1778
   14       1      78    1856
   15       1      78    1934
Total number of frames 1934
Maximum number of 933 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
4673 observations in 15 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      31     396
   10       0      65     462
   11       0      67     530
   12       0      22     553
   13       0      47     601
   14       0      26     628
   15       0      26     655
Total number of frames 655
3605 observations >     7.00 F2/sig(F2)
3605 observations in 15 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
Total number of frames 652
Frame #115 of 652 skipped from refinement
Frame #154 of 652 skipped from refinement
Frame #168 of 652 skipped from refinement
Frame #194 of 652 skipped from refinement
Frame #499 of 652 skipped from refinement
Frame #558 of 652 skipped from refinement
Frame #579 of 652 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.7 (Out of 3605 removed 182 = 3423, unique = 934)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
3423 observations in 15 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
Total number of frames 652
Frame #31 of 652 skipped from refinement
Frame #115 of 652 skipped from refinement
Frame #154 of 652 skipped from refinement
Frame #168 of 652 skipped from refinement
Frame #194 of 652 skipped from refinement
Frame #315 of 652 skipped from refinement
Frame #499 of 652 skipped from refinement
Frame #558 of 652 skipped from refinement
Frame #561 of 652 skipped from refinement
Frame #579 of 652 skipped from refinement
Frame #583 of 652 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
934 unique data precomputed (should be 934)
934 unique data with 3423 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.7 (Out of 3423 removed 0 = 3423, unique = 934)
934 unique data precomputed (should be 934)
934 unique data with 3423 observations
RMS deviation of equivalent data = 0.04446
Rint = 0.03722
2 observations identified as outliers and rejected
2755 observations used for refinement and 666 observations used for validation
 Test data:	Rint=   0.03653,  wR=   0.04725
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03659,  wR=   0.04335,  Acormin=0.985,  Acormax=1.012, Acor_av=1.001
 Test data:	Rint=   0.03648,  wR=   0.04737
 F test:    Probability=0.000, F=     0.992
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03650,  wR=   0.04325,  Acormin=0.979,  Acormax=1.016, Acor_av=1.000
 Test data:	Rint=   0.03624,  wR=   0.04735
 F test:    Probability=0.000, F=     0.999
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03489,  wR=   0.04151,  Acormin=0.961,  Acormax=1.034, Acor_av=0.998
 Test data:	Rint=   0.03594,  wR=   0.04606
 F test:    Probability=0.513, F=     1.003
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03473,  wR=   0.04130,  Acormin=0.957,  Acormax=1.038, Acor_av=0.999
 Test data:	Rint=   0.03572,  wR=   0.04602
 F test:    Probability=0.538, F=     1.009
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03341,  wR=   0.03985,  Acormin=0.930,  Acormax=1.035, Acor_av=0.994
 Test data:	Rint=   0.03453,  wR=   0.04529
 F test:    Probability=0.746, F=     1.063
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03333,  wR=   0.03978,  Acormin=0.940,  Acormax=1.049, Acor_av=1.000
 Test data:	Rint=   0.03528,  wR=   0.04532
 F test:    Probability=0.550, F=     1.012
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03325,  wR=   0.03962,  Acormin=0.944,  Acormax=1.048, Acor_av=0.997
 Test data:	Rint=   0.03531,  wR=   0.04533
 F test:    Probability=0.514, F=     1.003
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03231,  wR=   0.03872,  Acormin=0.928,  Acormax=1.048, Acor_av=0.995
 Test data:	Rint=   0.03411,  wR=   0.04477
 F test:    Probability=0.729, F=     1.059
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03109,  wR=   0.03760,  Acormin=0.931,  Acormax=1.076, Acor_av=0.994
 Test data:	Rint=   0.03354,  wR=   0.04360
 F test:    Probability=0.756, F=     1.067
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03099,  wR=   0.03728,  Acormin=0.916,  Acormax=1.066, Acor_av=0.995
 Test data:	Rint=   0.03276,  wR=   0.04255
 F test:    Probability=0.903, F=     1.130
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03100,  wR=   0.03722,  Acormin=0.922,  Acormax=1.066, Acor_av=0.995
 Test data:	Rint=   0.03281,  wR=   0.04266
 F test:    Probability=0.883, F=     1.118
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03042,  wR=   0.03676,  Acormin=0.925,  Acormax=1.073, Acor_av=0.995
 Test data:	Rint=   0.03227,  wR=   0.04254
 F test:    Probability=0.914, F=     1.137
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02963,  wR=   0.03598,  Acormin=0.927,  Acormax=1.101, Acor_av=0.995
 Test data:	Rint=   0.03162,  wR=   0.04188
 F test:    Probability=0.934, F=     1.154
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02884,  wR=   0.03536,  Acormin=0.929,  Acormax=1.117, Acor_av=0.995
 Test data:	Rint=   0.03236,  wR=   0.04265
 F test:    Probability=0.735, F=     1.062

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.03780
There are 641 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 645 pars with 208335 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04446
Using Levenberg-Marquardt:    0.00010
New wR=   0.02936
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03722 with corrections    0.02221
Rint for all data:        0.03780 with corrections    0.02283
1 observations identified as outliers and rejected
Cycle 2
wR=   0.02890
Using Levenberg-Marquardt:    0.00001
New wR=   0.02847
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03721 with corrections    0.02168
Rint for all data:        0.03780 with corrections    0.02232
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02847
Using Levenberg-Marquardt:    0.00000
New wR=   0.02834
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03721 with corrections    0.02154
Rint for all data:        0.03780 with corrections    0.02218
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02834
Using Levenberg-Marquardt:    0.00000
New wR=   0.02832
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03721 with corrections    0.02149
Rint for all data:        0.03780 with corrections    0.02213
Final wR=   0.02832
Final frame scales: Min=  0.8889 Max=  1.0994
Final absorption correction factors: Amin=  0.9651 Amax=  1.0368
PROFFIT INFO: Inet (after scale3 abspack): min=-460.6678 max=1849501.6250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.6340 max=7438.0806

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/15 frame:1/202
4673 reflections read from tmp file
310 reflections are rejected (53 as outliers, 257 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    364    314    226    145     70     28     12     23     14

Initial Chi^2=   0.37829
Cycle 1, Chi^2=   0.93219
Current error model SIG(F2)^2 =   0.91*(I_RAW + I_BACK)+(0.02618*<F2>)^2
Cycle 2, Chi^2=   0.99870
Current error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.01912*<F2>)^2
Cycle 3, Chi^2=   1.00027
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.01768*<F2>)^2
Cycle 4, Chi^2=   1.00009
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01735*<F2>)^2
Cycle 5, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01727*<F2>)^2
Cycle 6, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01725*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01725*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1849502-    180566           467        328082.29          44.80     100.00
    180138-     99735           467        134711.01          36.05     100.00
     99654-     62089           467         78621.10          30.25     100.00
     62045-     36015           467         46650.93          25.00     100.00
     35992-     22325           467         28600.11          20.17     100.00
     22307-     11925           467         16391.47          15.80     100.00
     11913-      5686           467          8499.84          11.17     100.00
      5676-      2481           467          4014.12           7.59     100.00
      2474-       441           467          1337.90           3.96      73.02
       438-      -461           470           111.31           0.58       0.00
------------------------------------------------------------------------------------
   1849502-      -461          4673         64660.54          19.53      87.25
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.56           467        158227.40          31.11       87.37
      1.56-      1.38           467        114011.20          26.21       89.51
      1.38-      1.26           467         91910.82          21.56       88.65
      1.26-      1.17           467         57495.85          18.21       86.30
      1.17-      1.10           467         56063.76          17.03       86.94
      1.10-      1.03           467         41451.75          15.45       88.65
      1.03-      0.95           467         42041.24          16.11       82.66
      0.95-      0.90           467         35453.50          16.16       88.44
      0.90-      0.85           467         27590.29          16.16       86.94
      0.85-      0.79           470         22629.62          17.30       87.02
------------------------------------------------------------------------------------
     12.26-      0.79          4673         64660.54          19.53       87.25
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.56           467        158227.40          31.11       87.37
     12.26-      1.38           934        136119.30          28.66       88.44
     12.26-      1.26          1401        121383.14          26.29       88.51
     12.26-      1.17          1868        105411.32          24.27       87.96
     12.26-      1.10          2335         95541.80          22.82       87.75
     12.26-      1.03          2802         86526.80          21.59       87.90
     12.26-      0.95          3269         80171.72          20.81       87.15
     12.26-      0.90          3736         74581.94          20.23       87.31
     12.26-      0.85          4203         69360.64          19.78       87.27
     12.26-      0.79          4673         64660.54          19.53       87.25
------------------------------------------------------------------------------------
     12.26-      0.79          4673         64660.54          19.53       87.25
 
Scale applied to data: s=0.540686 (maximum obs:1849501.625,used system gain:1.0)!

Without outlier rejection...
Rint      0.022; Rsigma      0.030:  data 4673  -> merged 1458
With outlier rejection (X-ray)...
Rint      0.021; Rsigma      0.030:  data 4627  -> merged 1458
Rejected total: 46, method kkm 46, method Blessing 0

Completeness
direct cell (a, b, c) = (13.093, 8.505, 13.759), (alpha, beta, gamma) = (90.000, 116.887, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791623, 12.271695


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      119      131     1.85    90.84      220
   1.86 -    1.46      124      131     3.76    94.66      466
   1.45 -    1.27      131      131     5.23   100.00      685
   1.27 -    1.15      131      131     5.08   100.00      666
   1.15 -    1.06      131      131     4.15   100.00      543
   1.06 -    1.00      131      131     2.76   100.00      362
   1.00 -    0.95      128      131     2.68    97.71      343
   0.95 -    0.91      126      131     3.02    96.18      381
   0.91 -    0.87      131      131     2.85   100.00      374
   0.87 -    0.84      140      140     2.44   100.00      341
 ---------------------------------------------------------------
  14.05 -    0.84     1292     1319     3.39    97.95     4381
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:45:02 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.094979   8.508743  14.056414  89.9291 119.2486  90.0482 

    9221 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.24



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4609   4615   4628   4592   6926   6159   6166   9221


N (int>3sigma) =      0   2004   2004      0   1936   2004   2732   2776   4117


Mean intensity =    0.0   18.3   18.3   -0.0   15.5   12.2   17.1   17.5   17.4


Mean int/sigma =    0.0    9.2    9.2   -0.1    8.6    6.1    9.2    9.3    9.2

Lattice type: C chosen          Volume:      1366.51

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.805    7.811   12.981   99.06  101.46  113.97 

Niggli form:     a.a =    60.922      b.b =    61.016      c.c =   168.515
                 b.c =   -15.974      a.c =   -20.124      a.b =   -24.770 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.116    MONOCLINIC C-lattice R(int) = 0.020 [  3135] Vol =   1366.5
Cell:   13.095   8.509  13.755   89.97  116.92   89.95    Volume:      1366.51
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.019 [  2239] Vol =    683.3
Cell:    7.805   7.811  12.981   99.06  101.46  113.97    Volume:       683.26
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4592   4578   4628   4609   6899   6159   6157   9221


N (int>3sigma) =      0   1936   1936      0   2004   1936   2732   2777   4117


Mean intensity =    0.0   15.5   15.6   -0.0   18.3   10.3   17.1   16.4   17.4


Mean int/sigma =    0.0    8.6    8.6   -0.1    9.2    5.7    9.2    9.3    9.2


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.006 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       106   170
 N I>3s   96     3
 <I>    33.6   0.0
 <I/s>  18.4   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.019     2522        13.095 8.509 13.755  89.97 116.92 89.95
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.019     2522        22.886 8.509 13.095  89.95 147.60 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     2591        13.755 8.509 22.886  90.01 149.32 90.03
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.020     3056        13.095 8.509 13.755  89.97 116.92 89.95
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.020     3056        22.886 8.509 13.095  89.95 147.60 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.020     3135        13.755 8.509 22.886  90.01 149.32 90.03

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.094979   8.508743  13.754621  89.9734 116.9184  89.9518
ZERR    4.00   0.000703   0.000466   0.000404   0.0088   0.0034   0.0044
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1813024-   161698      537      533      145    3.7    307593.89    44.13    0.016    0.017
    160975-    89858      498      492      145    3.4    121613.48    34.76    0.020    0.021
     89846-    52231      490      483      145    3.3     69917.30    28.96    0.023    0.024
     52188-    31247      477      472      145    3.3     40448.70    23.45    0.031    0.034
     31182-    18889      450      444      145    3.1     24996.75    19.17    0.036    0.037
     18813-    10740      449      446      145    3.1     14174.06    14.50    0.049    0.051
     10643-     4992      454      449      145    3.1      7269.07    10.37    0.065    0.068
      4985-     1887      491      486      145    3.4      3378.07     6.91    0.094    0.103
      1867-      231      478      474      145    3.3       885.89     2.92    0.202    0.221
       222-     -336      349      348      153    2.3        60.34     0.35    0.670    0.932
-------------------------------------------------------------------------------------------
   1813024-     -336     4673     4627     1458    3.2     64709.29    19.49    0.021    0.023
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.74      302      296      145             2.0    182690.36    33.47    0.016    0.017     0.020
1.73-1.38      651      647      145             4.5    115386.45    26.30    0.019    0.019     0.026
1.38-1.21      733      730      145             5.0     77005.15    20.15    0.021    0.024     0.030
1.21-1.09      707      704      145             4.9     55689.18    17.25    0.026    0.029     0.035
1.09-1.02      451      447      145             3.1     43113.42    15.84    0.023    0.025     0.040
1.02-0.95      408      405      145             2.8     38609.90    15.52    0.024    0.026     0.040
0.95-0.91      427      423      145             2.9     38473.16    16.72    0.022    0.022     0.038
0.91-0.86      418      412      145             2.8     28304.31    16.02    0.028    0.029     0.041
0.86-0.83      351      341      145             2.4     22809.62    16.15    0.029    0.029     0.040
0.83-0.79      225      222      153             1.5     20888.50    17.38    0.029    0.031     0.038
------------------------------------------------------------------------------------------------------
 inf-0.79     4673     4627     1458             3.2     64709.29    19.49    0.021    0.023     0.030
 inf-0.84     4421     4379     1291             3.4     67124.83    19.59    0.021    0.022     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.74      296      161      145   90.1      2.0    182690.36    52.92    0.016    0.013
1.73-1.38      647      148      145   98.0      4.5    115386.45    62.74    0.019    0.013
1.38-1.21      730      145      145  100.0      5.0     77005.15    48.15    0.021    0.014
1.21-1.09      704      145      145  100.0      4.9     55689.18    40.29    0.026    0.017
1.09-1.02      447      145      145  100.0      3.1     43113.42    29.92    0.023    0.022
1.02-0.95      405      148      145   98.0      2.8     38609.90    28.04    0.024    0.024
0.95-0.91      423      150      145   96.7      2.9     38473.16    30.34    0.022    0.022
0.91-0.86      412      145      145  100.0      2.8     28304.31    28.34    0.028    0.025
0.86-0.83      341      145      145  100.0      2.4     22809.62    25.83    0.029    0.026
0.83-0.79      222      216      153   70.8      1.5     20888.50    23.04    0.029    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     4627     1548     1458   94.2      3.2     64709.29    39.54    0.021    0.017
 inf-0.84     4379     1318     1291   98.0      3.4     67124.83    40.44    0.021    0.017
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.06966 8.50751 14.04793 90.05880 119.21077 89.87016
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:45:23 2024)
ID: 15908; threads 115; handles 6816; mem 847104.00 (6949292.00)kB; time: 12w 4d 20h 48m 31s

MEMORY INFO: Memory PF:20519.0, Ph:12189.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6817, Memory: PF:827.3,peak PF: 1472.8, WS: 623.7, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20523.0, Ph:12189.0, V:6788.0;  
MEMORY INFO: Process info - Handles: 6818, Memory: PF:829.1,peak PF: 1472.8, WS: 625.5, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:45:23 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000007    0.000010    0.000007 )
      -0.051560   -0.116815    0.048314   (  0.000005    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000007    0.000010    0.000007 )
     13.06178 (    0.00070 )     8.54340 (    0.00047 )    14.10224 (    0.00080 )
     89.93928 (    0.00451 )   119.45447 (    0.00571 )    89.58629 (    0.00440 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
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DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
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DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
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DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
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DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
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DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:45:23 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000007    0.000010    0.000007 )
      -0.051560   -0.116815    0.048314   (  0.000005    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.018181    0.000007    0.008275   (  0.000002    0.000002    0.000001 )
       0.000007    0.032781   -0.000022   (  0.000002    0.000003    0.000002 )
       0.008275   -0.000022    0.015779   (  0.000001    0.000002    0.000002 )
    unit cell:
      13.0618(7)   8.5434(5) 14.1022(8)       
      89.939(4)  119.454(6)  89.586(4)  
      V = 1370.24(13) 
    unit cell:
      13.0926(9)   8.5052(4) 14.0641(10)       
      90.0       119.243(9)  90.0        
      V = 1366.51(15) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        34    |    1.154 ( 0.154)   |    0.801 ( 0.209)   |    0.546 ( 0.290)   |
  1.52- 1.38  |        34    |    1.118 ( 0.162)   |    0.756 ( 0.186)   |    0.559 ( 0.199)   |
  1.38- 1.27  |        34    |    1.084 ( 0.225)   |    0.750 ( 0.172)   |    0.622 ( 0.193)   |
  1.26- 1.19  |        34    |    1.095 ( 0.144)   |    0.768 ( 0.105)   |    0.583 ( 0.156)   |
  1.18- 1.10  |        34    |    1.166 ( 0.169)   |    0.869 ( 0.130)   |    0.547 ( 0.162)   |
  1.10- 1.05  |        34    |    1.162 ( 0.210)   |    0.908 ( 0.132)   |    0.620 ( 0.161)   |
  1.05- 0.96  |        34    |    1.133 ( 0.169)   |    1.066 ( 0.135)   |    0.628 ( 0.248)   |
  0.95- 0.91  |        34    |    1.099 ( 0.239)   |    1.143 ( 0.171)   |    0.744 ( 0.234)   |
  0.91- 0.85  |        34    |    1.145 ( 0.160)   |    1.156 ( 0.169)   |    0.881 ( 0.187)   |
  0.85- 0.81  |        29    |    1.209 ( 0.154)   |    1.076 ( 0.141)   |    0.984 ( 0.245)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       335    |    1.135 ( 0.185)   |    0.927 ( 0.223)   |    0.667 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.36  |        31    |    1.073 ( 0.139)   |    0.743 ( 0.136)   |    0.605 ( 0.279)   |
  1.35- 1.27  |        31    |    1.153 ( 0.239)   |    0.796 ( 0.179)   |    0.538 ( 0.249)   |
  1.27- 1.18  |        31    |    1.141 ( 0.230)   |    0.807 ( 0.162)   |    0.547 ( 0.187)   |
  1.17- 1.13  |        31    |    1.083 ( 0.233)   |    0.847 ( 0.158)   |    0.565 ( 0.239)   |
  1.13- 1.06  |        31    |    1.143 ( 0.167)   |    0.881 ( 0.111)   |    0.600 ( 0.170)   |
  1.06- 1.01  |        31    |    1.099 ( 0.224)   |    0.987 ( 0.154)   |    0.623 ( 0.150)   |
  1.00- 0.92  |        31    |    1.102 ( 0.160)   |    1.055 ( 0.176)   |    0.673 ( 0.169)   |
  0.92- 0.89  |        31    |    1.182 ( 0.279)   |    1.179 ( 0.181)   |    0.785 ( 0.198)   |
  0.89- 0.85  |        31    |    1.256 ( 0.185)   |    1.188 ( 0.196)   |    0.909 ( 0.206)   |
  0.84- 0.80  |        33    |    1.229 ( 0.260)   |    1.058 ( 0.252)   |    1.112 ( 0.496)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       312    |    1.147 ( 0.224)   |    0.955 ( 0.232)   |    0.698 ( 0.312)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 12 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 1.50  |        11    |    1.019 ( 0.059)   |    0.663 ( 0.086)   |    0.669 ( 0.218)   |
  1.49- 1.37  |        11    |    1.106 ( 0.184)   |    0.740 ( 0.152)   |    0.601 ( 0.209)   |
  1.35- 1.26  |        11    |    1.144 ( 0.080)   |    0.821 ( 0.136)   |    0.458 ( 0.196)   |
  1.24- 1.14  |        11    |    1.169 ( 0.152)   |    0.881 ( 0.179)   |    0.572 ( 0.155)   |
  1.13- 1.07  |        11    |    1.119 ( 0.106)   |    0.859 ( 0.072)   |    0.744 ( 0.309)   |
  1.06- 0.97  |        11    |    1.140 ( 0.221)   |    0.979 ( 0.107)   |    0.618 ( 0.087)   |
  0.97- 0.93  |        11    |    1.182 ( 0.168)   |    1.107 ( 0.129)   |    0.712 ( 0.141)   |
  0.93- 0.89  |        11    |    1.162 ( 0.251)   |    1.083 ( 0.212)   |    0.739 ( 0.142)   |
  0.89- 0.86  |        11    |    1.207 ( 0.153)   |    1.077 ( 0.181)   |    0.932 ( 0.135)   |
  0.85- 0.83  |         7    |    1.109 ( 0.200)   |    0.926 ( 0.271)   |    0.839 ( 0.270)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 0.83  |       106    |    1.137 ( 0.174)   |    0.913 ( 0.214)   |    0.683 ( 0.232)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 13 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.51  |        24    |    1.100 ( 0.217)   |    0.703 ( 0.251)   |    0.638 ( 0.193)   |
  1.51- 1.39  |        24    |    1.120 ( 0.147)   |    0.780 ( 0.154)   |    0.538 ( 0.281)   |
  1.39- 1.25  |        24    |    1.071 ( 0.168)   |    0.750 ( 0.137)   |    0.591 ( 0.195)   |
  1.25- 1.17  |        24    |    1.097 ( 0.160)   |    0.792 ( 0.117)   |    0.578 ( 0.176)   |
  1.17- 1.10  |        24    |    1.125 ( 0.177)   |    0.814 ( 0.093)   |    0.598 ( 0.206)   |
  1.09- 1.00  |        24    |    1.077 ( 0.194)   |    0.950 ( 0.139)   |    0.640 ( 0.110)   |
  0.99- 0.95  |        24    |    1.026 ( 0.142)   |    1.079 ( 0.168)   |    0.696 ( 0.134)   |
  0.94- 0.90  |        24    |    1.173 ( 0.196)   |    1.114 ( 0.145)   |    0.863 ( 0.245)   |
  0.90- 0.86  |        24    |    1.159 ( 0.134)   |    1.223 ( 0.145)   |    0.882 ( 0.173)   |
  0.86- 0.81  |        21    |    1.167 ( 0.186)   |    1.136 ( 0.144)   |    1.067 ( 0.277)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       237    |    1.111 ( 0.179)   |    0.932 ( 0.237)   |    0.705 ( 0.259)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 14 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.35  |        12    |    1.116 ( 0.120)   |    0.761 ( 0.137)   |    0.629 ( 0.239)   |
  1.33- 1.25  |        12    |    1.133 ( 0.186)   |    0.744 ( 0.202)   |    0.572 ( 0.228)   |
  1.25- 1.14  |        12    |    1.123 ( 0.192)   |    0.877 ( 0.108)   |    0.633 ( 0.168)   |
  1.14- 1.10  |        12    |    1.080 ( 0.149)   |    0.880 ( 0.184)   |    0.550 ( 0.193)   |
  1.10- 1.03  |        12    |    1.097 ( 0.094)   |    0.940 ( 0.121)   |    0.558 ( 0.129)   |
  1.03- 0.99  |        12    |    1.108 ( 0.176)   |    0.958 ( 0.129)   |    0.774 ( 0.300)   |
  0.97- 0.91  |        12    |    1.215 ( 0.271)   |    1.183 ( 0.156)   |    0.742 ( 0.187)   |
  0.91- 0.87  |        12    |    1.137 ( 0.159)   |    1.262 ( 0.158)   |    0.798 ( 0.149)   |
  0.87- 0.84  |        12    |    1.160 ( 0.221)   |    1.075 ( 0.248)   |    0.943 ( 0.262)   |
  0.84- 0.80  |        14    |    1.128 ( 0.297)   |    0.986 ( 0.287)   |    1.215 ( 0.732)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       122    |    1.130 ( 0.201)   |    0.967 ( 0.242)   |    0.749 ( 0.379)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 15 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_15"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 1.37  |        12    |    1.124 ( 0.213)   |    0.733 ( 0.185)   |    0.696 ( 0.254)   |
  1.36- 1.25  |        12    |    0.988 ( 0.171)   |    0.658 ( 0.124)   |    0.532 ( 0.162)   |
  1.24- 1.17  |        12    |    1.038 ( 0.156)   |    0.739 ( 0.138)   |    0.576 ( 0.169)   |
  1.17- 1.10  |        12    |    1.203 ( 0.208)   |    0.885 ( 0.162)   |    0.597 ( 0.231)   |
  1.09- 1.04  |        12    |    1.088 ( 0.184)   |    0.903 ( 0.091)   |    0.584 ( 0.196)   |
  1.03- 1.01  |        12    |    1.155 ( 0.276)   |    0.924 ( 0.210)   |    0.688 ( 0.347)   |
  0.99- 0.92  |        12    |    1.173 ( 0.187)   |    1.202 ( 0.165)   |    0.593 ( 0.137)   |
  0.91- 0.87  |        12    |    1.111 ( 0.222)   |    1.192 ( 0.171)   |    0.858 ( 0.326)   |
  0.87- 0.84  |        12    |    1.124 ( 0.181)   |    1.072 ( 0.215)   |    1.076 ( 0.290)   |
  0.83- 0.80  |        14    |    1.207 ( 0.201)   |    1.041 ( 0.228)   |    1.016 ( 0.235)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 0.80  |       122    |    1.123 ( 0.213)   |    0.937 ( 0.251)   |    0.727 ( 0.307)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 16 ***
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=66, end=115,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_66.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_66.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_66.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=116, end=165,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_116.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_116.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_116.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=166, end=215,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_155.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.rpb
PROFFITPEAK info: 319 peaks in the peak location table
UB fit with 156 obs out of 159 (total:159,skipped:0) (98.11%)
   UB - matrix:
       0.059044    0.090099    0.108839   (  0.000074    0.000123    0.000089 )
      -0.051850   -0.116191    0.049267   (  0.000155    0.000256    0.000184 )
       0.109764   -0.102339    0.040005   (  0.000068    0.000113    0.000081 )
   M - matrix:
       0.018223    0.000111    0.008263   (  0.000024    0.000028    0.000018 )
       0.000111    0.032091   -0.000012   (  0.000028    0.000068    0.000031 )
       0.008263   -0.000012    0.015874   (  0.000018    0.000031    0.000027 )
    unit cell:
      13.057(14)   8.600(9) 13.990(16)       
      89.82(9)   119.07(12) 90.32(9)   
      V = 1373(3) 
UB fit with 156 obs out of 159 (total:159,skipped:0) (98.11%)
   UB - matrix:
       0.059044    0.090099    0.108839   (  0.000074    0.000123    0.000089 )
      -0.051850   -0.116191    0.049267   (  0.000155    0.000256    0.000184 )
       0.109764   -0.102339    0.040005   (  0.000068    0.000113    0.000081 )
   M - matrix:
       0.018223    0.000111    0.008263   (  0.000024    0.000028    0.000018 )
       0.000111    0.032091   -0.000012   (  0.000028    0.000068    0.000031 )
       0.008263   -0.000012    0.015874   (  0.000018    0.000031    0.000027 )
    unit cell:
      13.057(14)   8.600(9) 13.990(16)       
      89.82(9)   119.07(12) 90.32(9)   
      V = 1373(3) 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
   No constraint
   UB - matrix:
       0.057937    0.089436    0.108210   (  0.000045    0.000074    0.000053 )
      -0.051670   -0.117274    0.047712   (  0.000046    0.000077    0.000055 )
       0.109478   -0.103222    0.039855   (  0.000042    0.000069    0.000049 )
   M - matrix:
       0.018012   -0.000059    0.008167   (  0.000012    0.000012    0.000009 )
      -0.000059    0.032407   -0.000031   (  0.000012    0.000027    0.000013 )
       0.008167   -0.000031    0.015574   (  0.000009    0.000013    0.000013 )
   Constraint
   UB - matrix:
       0.057937    0.089436    0.108210   (  0.000045    0.000074    0.000053 )
      -0.051670   -0.117274    0.047712   (  0.000046    0.000077    0.000055 )
       0.109478   -0.103222    0.039855   (  0.000042    0.000069    0.000049 )
   M - matrix:
       0.018035    0.000000    0.008197   (  0.000021    0.000000    0.000027 )
       0.000000    0.032294    0.000000   (  0.000000    0.000083    0.000000 )
       0.008197    0.000000    0.015613   (  0.000027    0.000000    0.000034 )
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
    unit cell:
      13.148(5)   8.558(4) 14.140(6)       
      89.99(4)  119.19(4)  89.88(3)  
      V = 1389(1) 
    unit cell:
      13.145(15)   8.572(11) 14.13(2)       
      90.0       119.24(19)  90.0     
      V = 1389(3) 
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
   UB - matrix:
       0.057937    0.089436    0.108210   (  0.000045    0.000074    0.000053 )
      -0.051670   -0.117274    0.047712   (  0.000046    0.000077    0.000055 )
       0.109478   -0.103222    0.039855   (  0.000042    0.000069    0.000049 )
   M - matrix:
       0.018012   -0.000059    0.008167   (  0.000012    0.000012    0.000009 )
      -0.000059    0.032407   -0.000031   (  0.000012    0.000027    0.000013 )
       0.008167   -0.000031    0.015574   (  0.000009    0.000013    0.000013 )
    unit cell:
      13.148(5)   8.558(4) 14.140(6)       
      89.99(4)  119.19(4)  89.88(3)  
      V = 1389(1) 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
159 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_16"
Run 16 Omega scan: (-86.500 - -17.000,139 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.781)
HKL list info: 703 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.057937    0.089436    0.108210   (  0.000045    0.000074    0.000053 )
      -0.051670   -0.117274    0.047712   (  0.000046    0.000077    0.000055 )
       0.109478   -0.103222    0.039855   (  0.000042    0.000069    0.000049 )
   M - matrix:
       0.018012   -0.000059    0.008167   (  0.000012    0.000012    0.000009 )
      -0.000059    0.032407   -0.000031   (  0.000012    0.000027    0.000013 )
       0.008167   -0.000031    0.015574   (  0.000009    0.000013    0.000013 )
   Constraint
   UB - matrix:
       0.057937    0.089436    0.108210   (  0.000045    0.000074    0.000053 )
      -0.051670   -0.117274    0.047712   (  0.000046    0.000077    0.000055 )
       0.109478   -0.103222    0.039855   (  0.000042    0.000069    0.000049 )
   M - matrix:
       0.018035    0.000000    0.008197   (  0.000021    0.000000    0.000027 )
       0.000000    0.032294    0.000000   (  0.000000    0.000083    0.000000 )
       0.008197    0.000000    0.015613   (  0.000027    0.000000    0.000034 )
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
    unit cell:
      13.148(5)   8.558(4) 14.140(6)       
      89.99(4)  119.19(4)  89.88(3)  
      V = 1389(1) 
    unit cell:
      13.145(15)   8.572(11) 14.13(2)       
      90.0       119.24(19)  90.0     
      V = 1389(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=66, end=115,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_66.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_66.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_66.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=116, end=165,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_116.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_116.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_116.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=166, end=215,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.rpb
16 of 205 peaks identified as outliers and rejected
189 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
189 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16.tabbin file
189 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_16.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.92- 2.64  |        19    |    1.150 ( 0.232)   |    0.858 ( 0.259)   |    0.722 ( 0.294)   |
  2.64- 2.26  |        19    |    1.159 ( 0.197)   |    0.806 ( 0.165)   |    0.693 ( 0.443)   |
  2.22- 1.81  |        19    |    1.074 ( 0.165)   |    0.794 ( 0.136)   |    0.527 ( 0.241)   |
  1.81- 1.56  |        19    |    1.061 ( 0.186)   |    0.789 ( 0.153)   |    0.662 ( 0.286)   |
  1.54- 1.44  |        19    |    1.165 ( 0.144)   |    0.785 ( 0.107)   |    0.570 ( 0.276)   |
  1.44- 1.31  |        19    |    1.101 ( 0.183)   |    0.812 ( 0.161)   |    0.596 ( 0.247)   |
  1.31- 1.24  |        19    |    1.079 ( 0.140)   |    0.799 ( 0.175)   |    0.567 ( 0.215)   |
  1.24- 1.17  |        19    |    1.117 ( 0.217)   |    0.771 ( 0.175)   |    0.645 ( 0.202)   |
  1.17- 1.10  |        19    |    1.197 ( 0.185)   |    0.903 ( 0.134)   |    0.556 ( 0.180)   |
  1.10- 1.06  |        18    |    0.979 ( 0.209)   |    0.862 ( 0.169)   |    0.637 ( 0.149)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.92- 1.06  |       189    |    1.109 ( 0.197)   |    0.818 ( 0.172)   |    0.618 ( 0.272)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
UB fit with 189 obs out of 189 (total:189,skipped:0) (100.00%)
   UB - matrix:
       0.058043    0.089716    0.108346   (  0.000013    0.000023    0.000015 )
      -0.051626   -0.117533    0.047886   (  0.000013    0.000023    0.000015 )
       0.109571   -0.103109    0.039904   (  0.000013    0.000023    0.000016 )
   M - matrix:
       0.018040   -0.000023    0.008189   (  0.000003    0.000004    0.000003 )
      -0.000023    0.032495   -0.000022   (  0.000004    0.000008    0.000004 )
       0.008189   -0.000022    0.015624   (  0.000003    0.000004    0.000004 )
    unit cell:
      13.1389(17)   8.5462(11) 14.1181(18)       
      89.965(10)  119.193(13)  89.970(10)  
      V = 1383.9(3) 
OTKP changes: 189 1 1 1 
OTKP changes: 189 1 1 1 
   No constraint
   UB - matrix:
       0.058062    0.089733    0.108368   (  0.000012    0.000022    0.000015 )
      -0.051609   -0.117613    0.047891   (  0.000013    0.000022    0.000015 )
       0.109597   -0.103176    0.039888   (  0.000013    0.000022    0.000015 )
   M - matrix:
       0.018046   -0.000028    0.008192   (  0.000003    0.000004    0.000003 )
      -0.000028    0.032530   -0.000024   (  0.000004    0.000008    0.000004 )
       0.008192   -0.000024    0.015628   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058062    0.089733    0.108368   (  0.000012    0.000022    0.000015 )
      -0.051609   -0.117613    0.047891   (  0.000013    0.000022    0.000015 )
       0.109597   -0.103176    0.039888   (  0.000013    0.000022    0.000015 )
   M - matrix:
       0.018053    0.000000    0.008205   (  0.000005    0.000000    0.000006 )
       0.000000    0.032613    0.000000   (  0.000000    0.000019    0.000000 )
       0.008205    0.000000    0.015642   (  0.000006    0.000000    0.000008 )
UB fit with 189 obs out of 189 (total:189,skipped:0) (100.00%)
    unit cell:
      13.1370(16)   8.5415(11) 14.1167(18)       
      89.968(10)  119.197(13)  89.958(10)  
      V = 1382.8(3) 
    unit cell:
      13.146(3)   8.535(2) 14.122(5)       
      90.0      119.23(4)  90.0      
      V = 1382.8(7) 

*** 3D peak analysis started - run 16 (2nd cycle) ***
Run 16 Omega scan: (-86.500 - -17.000,139 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.746)
HKL list info: 702 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058062    0.089733    0.108368   (  0.000012    0.000022    0.000015 )
      -0.051609   -0.117613    0.047891   (  0.000013    0.000022    0.000015 )
       0.109597   -0.103176    0.039888   (  0.000013    0.000022    0.000015 )
   M - matrix:
       0.018046   -0.000028    0.008192   (  0.000003    0.000004    0.000003 )
      -0.000028    0.032530   -0.000024   (  0.000004    0.000008    0.000004 )
       0.008192   -0.000024    0.015628   (  0.000003    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058062    0.089733    0.108368   (  0.000012    0.000022    0.000015 )
      -0.051609   -0.117613    0.047891   (  0.000013    0.000022    0.000015 )
       0.109597   -0.103176    0.039888   (  0.000013    0.000022    0.000015 )
   M - matrix:
       0.018053    0.000000    0.008205   (  0.000005    0.000000    0.000006 )
       0.000000    0.032613    0.000000   (  0.000000    0.000019    0.000000 )
       0.008205    0.000000    0.015642   (  0.000006    0.000000    0.000008 )
UB fit with 189 obs out of 189 (total:189,skipped:0) (100.00%)
    unit cell:
      13.1370(16)   8.5415(11) 14.1167(18)       
      89.968(10)  119.197(13)  89.958(10)  
      V = 1382.8(3) 
    unit cell:
      13.146(3)   8.535(2) 14.122(5)       
      90.0      119.23(4)  90.0      
      V = 1382.8(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 189 obs out of 189 (total:189,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=66, end=115,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_66.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_66.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_66.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=116, end=165,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_116.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_116.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_116.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=166, end=215,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.rpb
11 of 206 peaks identified as outliers and rejected
195 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
195 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16.tabbin file
195 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_16.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.92- 2.55  |        20    |    1.188 ( 0.252)   |    0.816 ( 0.263)   |    0.979 ( 1.150)   |
  2.50- 2.22  |        20    |    1.180 ( 0.249)   |    0.816 ( 0.165)   |    0.697 ( 0.418)   |
  2.17- 1.80  |        20    |    1.082 ( 0.173)   |    0.771 ( 0.180)   |    0.534 ( 0.267)   |
  1.80- 1.54  |        20    |    1.120 ( 0.212)   |    0.799 ( 0.155)   |    0.590 ( 0.308)   |
  1.54- 1.44  |        20    |    1.164 ( 0.169)   |    0.785 ( 0.114)   |    0.517 ( 0.258)   |
  1.44- 1.30  |        20    |    1.136 ( 0.157)   |    0.833 ( 0.168)   |    0.537 ( 0.268)   |
  1.30- 1.24  |        20    |    1.090 ( 0.195)   |    0.790 ( 0.161)   |    0.557 ( 0.207)   |
  1.24- 1.17  |        20    |    1.096 ( 0.327)   |    0.750 ( 0.192)   |    0.635 ( 0.176)   |
  1.17- 1.09  |        20    |    1.178 ( 0.195)   |    0.925 ( 0.155)   |    0.520 ( 0.156)   |
  1.09- 1.06  |        15    |    1.011 ( 0.210)   |    0.845 ( 0.139)   |    0.656 ( 0.175)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.92- 1.06  |       195    |    1.127 ( 0.225)   |    0.812 ( 0.180)   |    0.621 ( 0.464)   |

Optimal grid size for profile fitting: 7 x 7


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.2  |       331    |    1.112 ( 0.168)   |    0.974 ( 0.235)   |    0.702 ( 0.273)   |
 10.3-13.0  |       331    |    1.108 ( 0.178)   |    0.964 ( 0.223)   |    0.694 ( 0.276)   |
 13.0-16.4  |       331    |    1.119 ( 0.173)   |    0.964 ( 0.225)   |    0.708 ( 0.407)   |
 16.4-19.6  |       331    |    1.104 ( 0.186)   |    0.963 ( 0.241)   |    0.714 ( 0.356)   |
 19.6-22.2  |       331    |    1.123 ( 0.189)   |    0.916 ( 0.223)   |    0.660 ( 0.274)   |
 22.2-24.6  |       331    |    1.121 ( 0.193)   |    0.917 ( 0.217)   |    0.653 ( 0.271)   |
 24.6-27.8  |       331    |    1.134 ( 0.189)   |    0.905 ( 0.205)   |    0.638 ( 0.262)   |
 27.8-32.1  |       331    |    1.144 ( 0.219)   |    0.884 ( 0.208)   |    0.653 ( 0.248)   |
 32.1-35.1  |       331    |    1.120 ( 0.222)   |    0.832 ( 0.212)   |    0.622 ( 0.227)   |
 35.1-44.0  |       329    |    1.152 ( 0.220)   |    0.803 ( 0.199)   |    0.573 ( 0.185)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      3308    |    1.124 ( 0.195)   |    0.912 ( 0.226)   |    0.662 ( 0.287)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0010 b=0.98
 e2 dimension: a=-0.0059 b=1.13
 e3 dimension: a=-0.0058 b=1.13

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_16"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        55 lp-corr:       104
Maximum peak integral for reflections I/sig<=    100 - raw:      9334 lp-corr:     10534
Maximum peak integral for reflections I/sig<=  10000 - raw:    181871 lp-corr:     41462
PROFFITPEAK - Finished at Mon Feb 19 09:45:30 2024
PROFFITMAIN - Started at Mon Feb 19 09:45:30 2024
OTKP changes: 3294 5 9 8 
OTKP changes: 3294 5 9 8 
   No constraint
   UB - matrix:
       0.058603    0.089985    0.108877   (  0.000005    0.000007    0.000005 )
      -0.051887   -0.117706    0.048142   (  0.000004    0.000006    0.000004 )
       0.109828   -0.103748    0.040014   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018189   -0.000014    0.008277   (  0.000001    0.000001    0.000001 )
      -0.000014    0.032716   -0.000021   (  0.000001    0.000003    0.000001 )
       0.008277   -0.000021    0.015773   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.058603    0.089985    0.108877   (  0.000005    0.000007    0.000005 )
      -0.051887   -0.117706    0.048142   (  0.000004    0.000006    0.000004 )
       0.109828   -0.103748    0.040014   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018183    0.000000    0.008269   (  0.000001    0.000000    0.000001 )
       0.000000    0.032734    0.000000   (  0.000000    0.000002    0.000000 )
       0.008269    0.000000    0.015757   (  0.000001    0.000000    0.000001 )
UB fit with 3308 obs out of 3308 (total:3308,skipped:0) (100.00%)
    unit cell:
      13.0928(6)   8.5173(4) 14.0596(6)       
      89.958(3)  119.254(4)  89.993(3)  
      V = 1367.90(10) 
    unit cell:
      13.0926(5)   8.5140(2) 14.0642(6)       
      90.0       119.246(5)  90.0       
      V = 1367.90(8) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed
Run 12 has been already processed
Run 13 has been already processed
Run 14 has been already processed
Run 15 has been already processed

*** 3D integration started - run 16 (iprocessrunproffitmain) ***

Discarded reflections (start of 16, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
   UB - matrix:
       0.058584    0.089769    0.108769   (  0.000021    0.000036    0.000025 )
      -0.051644   -0.117571    0.048411   (  0.000035    0.000060    0.000042 )
       0.109867   -0.103090    0.039820   (  0.000023    0.000039    0.000027 )
   M - matrix:
       0.018170    0.000005    0.008247   (  0.000007    0.000008    0.000005 )
       0.000005    0.032509   -0.000033   (  0.000008    0.000018    0.000008 )
       0.008247   -0.000033    0.015760   (  0.000005    0.000008    0.000007 )
    unit cell:
      13.088(4)   8.544(2) 14.053(4)       
      89.90(2)  119.17(3)  90.06(2)  
      V = 1372.3(6) 
OTKP changes: 195 1 1 1 
OTKP changes: 195 1 1 1 
   No constraint
   UB - matrix:
       0.058174    0.089707    0.108422   (  0.000012    0.000021    0.000014 )
      -0.051628   -0.117753    0.047993   (  0.000012    0.000021    0.000015 )
       0.109609   -0.103228    0.039859   (  0.000011    0.000019    0.000013 )
   M - matrix:
       0.018064   -0.000017    0.008199   (  0.000003    0.000003    0.000002 )
      -0.000017    0.032569   -0.000040   (  0.000003    0.000007    0.000004 )
       0.008199   -0.000040    0.015647   (  0.000002    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058174    0.089707    0.108422   (  0.000012    0.000021    0.000014 )
      -0.051628   -0.117753    0.047993   (  0.000012    0.000021    0.000015 )
       0.109609   -0.103228    0.039859   (  0.000011    0.000019    0.000013 )
   M - matrix:
       0.018074    0.000000    0.008217   (  0.000004    0.000000    0.000006 )
       0.000000    0.032638    0.000000   (  0.000000    0.000016    0.000000 )
       0.008217    0.000000    0.015668   (  0.000006    0.000000    0.000007 )
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
    unit cell:
      13.1292(15)   8.5364(10) 14.1067(17)       
      89.907(10)  119.186(12)  90.011(9)   
      V = 1380.3(3) 
    unit cell:
      13.138(3)   8.532(2) 14.111(5)       
      90.0      119.23(4)  90.0      
      V = 1380.3(6) 
Run 16 Omega scan: (-86.500 - -17.000,139 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.715)
HKL list info: 676 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058174    0.089707    0.108422   (  0.000012    0.000021    0.000014 )
      -0.051628   -0.117753    0.047993   (  0.000012    0.000021    0.000015 )
       0.109609   -0.103228    0.039859   (  0.000011    0.000019    0.000013 )
   M - matrix:
       0.018064   -0.000017    0.008199   (  0.000003    0.000003    0.000002 )
      -0.000017    0.032569   -0.000040   (  0.000003    0.000007    0.000004 )
       0.008199   -0.000040    0.015647   (  0.000002    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058174    0.089707    0.108422   (  0.000012    0.000021    0.000014 )
      -0.051628   -0.117753    0.047993   (  0.000012    0.000021    0.000015 )
       0.109609   -0.103228    0.039859   (  0.000011    0.000019    0.000013 )
   M - matrix:
       0.018074    0.000000    0.008217   (  0.000004    0.000000    0.000006 )
       0.000000    0.032638    0.000000   (  0.000000    0.000016    0.000000 )
       0.008217    0.000000    0.015668   (  0.000006    0.000000    0.000007 )
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
    unit cell:
      13.1292(15)   8.5364(10) 14.1067(17)       
      89.907(10)  119.186(12)  90.011(9)   
      V = 1380.3(3) 
    unit cell:
      13.138(3)   8.532(2) 14.111(5)       
      90.0      119.23(4)  90.0      
      V = 1380.3(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 16) *******
   No constraint
   UB - matrix:
       0.058174    0.089707    0.108422   (  0.000012    0.000021    0.000014 )
      -0.051628   -0.117753    0.047993   (  0.000012    0.000021    0.000015 )
       0.109609   -0.103228    0.039859   (  0.000011    0.000019    0.000013 )
   M - matrix:
       0.018064   -0.000017    0.008199   (  0.000003    0.000003    0.000002 )
      -0.000017    0.032569   -0.000040   (  0.000003    0.000007    0.000004 )
       0.008199   -0.000040    0.015647   (  0.000002    0.000004    0.000004 )
   Constraint
   UB - matrix:
       0.058174    0.089707    0.108422   (  0.000012    0.000021    0.000014 )
      -0.051628   -0.117753    0.047993   (  0.000012    0.000021    0.000015 )
       0.109609   -0.103228    0.039859   (  0.000011    0.000019    0.000013 )
   M - matrix:
       0.018074    0.000000    0.008217   (  0.000004    0.000000    0.000006 )
       0.000000    0.032638    0.000000   (  0.000000    0.000016    0.000000 )
       0.008217    0.000000    0.015668   (  0.000006    0.000000    0.000007 )
UB fit with 195 obs out of 195 (total:195,skipped:0) (100.00%)
    unit cell:
      13.1292(15)   8.5364(10) 14.1067(17)       
      89.907(10)  119.186(12)  90.011(9)   
      V = 1380.3(3) 
    unit cell:
      13.138(3)   8.532(2) 14.111(5)       
      90.0      119.23(4)  90.0      
      V = 1380.3(6) 
*** End best per run unit cell (run 16) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=    -75.32 ph=   -116.00
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=66, end=115,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_66.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_66.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_66.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=116, end=165,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_116.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_116.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_116.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=66, end=204, width=0.500
  - Required frames: #=50, start=166, end=215,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 16: 3 0
Discarded reflections (end of 16, iprocessrunproffitmain):
 3 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 16 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058506    0.089950    0.108938   (  0.000007    0.000010    0.000007 )
      -0.051969   -0.118000    0.048001   (  0.000005    0.000008    0.000005 )
       0.109791   -0.103745    0.040052   (  0.000006    0.000010    0.000007 )
   M - matrix:
       0.018178    0.000005    0.008276   (  0.000002    0.000002    0.000001 )
       0.000005    0.032778   -0.000020   (  0.000002    0.000003    0.000002 )
       0.008276   -0.000020    0.015776   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058506    0.089950    0.108938   (  0.000007    0.000010    0.000007 )
      -0.051969   -0.118000    0.048001   (  0.000005    0.000008    0.000005 )
       0.109791   -0.103745    0.040052   (  0.000006    0.000010    0.000007 )
   M - matrix:
       0.018178    0.000000    0.008271   (  0.000002    0.000000    0.000001 )
       0.000000    0.032804    0.000000   (  0.000000    0.000003    0.000000 )
       0.008271    0.000000    0.015757   (  0.000001    0.000000    0.000002 )
UB fit with 3308 obs out of 3308 (total:3308,skipped:0) (100.00%)
    unit cell:
      13.0971(7)   8.5092(5) 14.0590(8)       
      89.935(4)  119.258(6)  90.041(4)  
      V = 1366.94(13) 
    unit cell:
      13.0961(9)   8.5053(4) 14.0664(11)       
      90.0       119.257(10) 90.0        
      V = 1366.94(16) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 3 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 225 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_12.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_15.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_16.rrpprof
9885 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:45:31 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
Run 16 Omega scan: (-86.500 - -17.000,139 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.715)
44 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=177404.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7916.7822
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=412.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2984    5108    5401    5512    5633    6180    7059    8297    9471    9785    9841
Percent     30.3    51.9    54.9    56.0    57.2    62.8    71.7    84.3    96.2    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         9885    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         9885    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    103921           984        243457.50          68.85     100.00
    103902-     36762           984         64797.94          33.79     100.00
     36724-     12065           984         23029.12          20.08     100.00
     12059-      2567           984          6429.07          10.04     100.00
      2564-       139           984           826.84           2.75      39.84
       139-        66           984            86.14           0.52       0.10
        66-       -20           984            47.78           0.35       0.00
       -20-       -61           984           -48.02          -0.41       0.00
       -61-       -76           984           -68.74          -0.49       0.00
       -76-      -611           985          -127.16          -1.01       0.00
------------------------------------------------------------------------------------
   1920016-      -611          9841         33839.60          13.44      43.99
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           984         86772.67          31.76       44.31
      1.62-      1.40           984         53773.44          18.08       46.14
      1.40-      1.29           984         44602.67          13.48       40.14
      1.29-      1.19           984         39273.72          13.49       46.54
      1.19-      1.12           984         25600.08           9.75       42.48
      1.12-      1.05           984         22558.42           9.46       46.75
      1.05-      0.97           984         22080.25           9.27       40.96
      0.97-      0.91           984         18866.94           9.99       46.04
      0.91-      0.86           984         13274.61           8.83       42.48
      0.86-      0.79           985         11615.75          10.33       44.06
------------------------------------------------------------------------------------
     12.26-      0.79          9841         33839.60          13.44       43.99
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:45:31 2024
Sorting 9841 observations
957 unique observations with >     7.00 F2/sig(F2)
9841 observations in 16 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11       0     201    1572
   12       0      68    1641
   13       0     142    1784
   14       1      78    1862
   15       1      78    1940
   16      66     203    2078
Total number of frames 2078
Maximum number of 957 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
9841 observations in 16 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      67     176
    4       0      51     228
    5       0      26     255
    6       0      26     282
    7       0      50     333
    8       0      31     365
    9       0      31     397
   10       0      65     463
   11       0      67     531
   12       0      22     554
   13       0      47     602
   14       0      26     629
   15       0      26     656
   16      22      67     702
Total number of frames 702
3811 observations >     7.00 F2/sig(F2)
3811 observations in 16 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16      22      67     698
Total number of frames 698
Frame #115 of 698 skipped from refinement
Frame #154 of 698 skipped from refinement
Frame #168 of 698 skipped from refinement
Frame #194 of 698 skipped from refinement
Frame #499 of 698 skipped from refinement
Frame #558 of 698 skipped from refinement
Frame #579 of 698 skipped from refinement
Frame #662 of 698 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.8 (Out of 3811 removed 166 = 3645, unique = 957)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
3645 observations in 16 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16      22      67     698
Total number of frames 698
Frame #31 of 698 skipped from refinement
Frame #115 of 698 skipped from refinement
Frame #154 of 698 skipped from refinement
Frame #168 of 698 skipped from refinement
Frame #194 of 698 skipped from refinement
Frame #499 of 698 skipped from refinement
Frame #558 of 698 skipped from refinement
Frame #561 of 698 skipped from refinement
Frame #579 of 698 skipped from refinement
Frame #583 of 698 skipped from refinement
Frame #662 of 698 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
957 unique data precomputed (should be 957)
957 unique data with 3645 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.8 (Out of 3645 removed 0 = 3645, unique = 957)
957 unique data precomputed (should be 957)
957 unique data with 3645 observations
RMS deviation of equivalent data = 0.04528
Rint = 0.03979
1 observations identified as outliers and rejected
2905 observations used for refinement and 739 observations used for validation
 Test data:	Rint=   0.03650,  wR=   0.03825
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03942,  wR=   0.04611,  Acormin=0.975,  Acormax=1.022, Acor_av=1.002
 Test data:	Rint=   0.03557,  wR=   0.03807
 F test:    Probability=0.689, F=     1.043
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03769,  wR=   0.04442,  Acormin=0.952,  Acormax=1.041, Acor_av=0.995
 Test data:	Rint=   0.03393,  wR=   0.03708
 F test:    Probability=0.937, F=     1.140
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03835,  wR=   0.04487,  Acormin=0.965,  Acormax=1.041, Acor_av=1.001
 Test data:	Rint=   0.03519,  wR=   0.03810
 F test:    Probability=0.707, F=     1.048
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03671,  wR=   0.04328,  Acormin=0.948,  Acormax=1.062, Acor_av=0.993
 Test data:	Rint=   0.03378,  wR=   0.03660
 F test:    Probability=0.924, F=     1.131
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03451,  wR=   0.04101,  Acormin=0.935,  Acormax=1.076, Acor_av=0.991
 Test data:	Rint=   0.03169,  wR=   0.03592
 F test:    Probability=0.997, F=     1.268
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03683,  wR=   0.04333,  Acormin=0.941,  Acormax=1.043, Acor_av=1.001
 Test data:	Rint=   0.03427,  wR=   0.03778
 F test:    Probability=0.000, F=     0.850
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03510,  wR=   0.04157,  Acormin=0.926,  Acormax=1.063, Acor_av=0.993
 Test data:	Rint=   0.03243,  wR=   0.03565
 F test:    Probability=0.000, F=     0.944
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03324,  wR=   0.03979,  Acormin=0.926,  Acormax=1.080, Acor_av=0.993
 Test data:	Rint=   0.03137,  wR=   0.03586
 F test:    Probability=0.000, F=     0.995
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03208,  wR=   0.03865,  Acormin=0.915,  Acormax=1.087, Acor_av=0.993
 Test data:	Rint=   0.03107,  wR=   0.03644
 F test:    Probability=0.000, F=     0.993
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03340,  wR=   0.03978,  Acormin=0.908,  Acormax=1.051, Acor_av=0.991
 Test data:	Rint=   0.03270,  wR=   0.03476
 F test:    Probability=0.000, F=     0.904
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03293,  wR=   0.03933,  Acormin=0.907,  Acormax=1.069, Acor_av=0.991
 Test data:	Rint=   0.03199,  wR=   0.03389
 F test:    Probability=0.000, F=     0.938
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03110,  wR=   0.03781,  Acormin=0.911,  Acormax=1.095, Acor_av=0.994
 Test data:	Rint=   0.03077,  wR=   0.03394
 F test:    Probability=0.000, F=     1.000
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.03027,  wR=   0.03700,  Acormin=0.915,  Acormax=1.116, Acor_av=0.994
 Test data:	Rint=   0.03022,  wR=   0.03391
 F test:    Probability=0.559, F=     1.013
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02929,  wR=   0.03608,  Acormin=0.908,  Acormax=1.115, Acor_av=0.994
 Test data:	Rint=   0.03092,  wR=   0.03741
 F test:    Probability=0.000, F=     0.939

Final absorption model (ne=4, no=3):
   Rint=   0.03169, Acormin=0.935, Acormax=1.076, Acor_av=0.991

Combined refinement in use
Rint:    0.04125
There are 687 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 3 (24 parameters)
Refinement control: 710 pars with 252405 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04528
Using Levenberg-Marquardt:    0.00010
New wR=   0.02808
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02219
Rint for all data:        0.04125 with corrections    0.02372
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02808
Using Levenberg-Marquardt:    0.00001
New wR=   0.02757
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02159
Rint for all data:        0.04125 with corrections    0.02312
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02757
Using Levenberg-Marquardt:    0.00000
New wR=   0.02737
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02140
Rint for all data:        0.04125 with corrections    0.02293
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02737
Using Levenberg-Marquardt:    0.00000
New wR=   0.02728
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02131
Rint for all data:        0.04125 with corrections    0.02284
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02728
Using Levenberg-Marquardt:    0.00000
New wR=   0.02724
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02128
Rint for all data:        0.04125 with corrections    0.02281
0 observations identified as outliers and rejected
Final wR=   0.02724
Final frame scales: Min=  0.8850 Max=  1.1053
Final absorption correction factors: Amin=  0.9597 Amax=  1.0512
PROFFIT INFO: Inet (after scale3 abspack): min=-569.1097 max=1862603.8750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.6619 max=8160.4009

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/16 frame:1/204
9841 reflections read from tmp file
534 reflections are rejected (64 as outliers, 470 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    688    641    483    293    139     68     41     50     50

Initial Chi^2=   0.33026
Cycle 1, Chi^2=   0.94900
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.04231*<F2>)^2
Cycle 2, Chi^2=   0.99780
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03611*<F2>)^2
Cycle 3, Chi^2=   0.99975
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03387*<F2>)^2
Cycle 4, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03288*<F2>)^2
Cycle 5, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03243*<F2>)^2
Cycle 6, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03222*<F2>)^2
Cycle 7, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03213*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.44*(I_RAW + I_BACK)+(0.03213*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1862604-    104087           984        242806.05          29.23     100.00
    103883-     36645           984         64637.01          26.04     100.00
     36634-     12040           984         23045.02          21.06     100.00
     12029-      2600           984          6434.86          13.13     100.00
      2599-       137           984           826.21           3.96      50.91
       137-        66           984            86.51           0.73       0.20
        66-       -19           984            47.65           0.48       0.00
       -19-       -61           984           -47.65          -0.49       0.00
       -61-       -76           984           -68.45          -0.55       0.00
       -76-      -569           985          -126.81          -0.94       0.00
------------------------------------------------------------------------------------
   1862604-      -569          9841         33760.60           9.26      45.11
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           984         86641.32          11.76       44.72
      1.62-      1.40           984         53744.05          10.96       46.75
      1.40-      1.29           984         44490.73           8.83       40.65
      1.29-      1.19           984         39166.88          10.09       48.48
      1.19-      1.12           984         25485.72           8.31       43.80
      1.12-      1.05           984         22615.36           8.61       48.27
      1.05-      0.97           984         21860.32           8.12       42.58
      0.97-      0.91           984         18831.43           8.91       47.05
      0.91-      0.86           984         13251.40           8.07       43.70
      0.86-      0.79           985         11541.31           9.01       45.08
------------------------------------------------------------------------------------
     12.26-      0.79          9841         33760.60           9.26       45.11
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           984         86641.32          11.76       44.72
     12.26-      1.40          1968         70192.69          11.36       45.73
     12.26-      1.29          2952         61625.37          10.51       44.04
     12.26-      1.19          3936         56010.75          10.41       45.15
     12.26-      1.12          4920         49905.74           9.99       44.88
     12.26-      1.05          5904         45357.35           9.76       45.44
     12.26-      0.97          6888         42000.63           9.52       45.03
     12.26-      0.91          7872         39104.48           9.45       45.29
     12.26-      0.86          8856         36231.91           9.29       45.11
     12.26-      0.79          9841         33760.60           9.26       45.11
------------------------------------------------------------------------------------
     12.26-      0.79          9841         33760.60           9.26       45.11
 
Scale applied to data: s=0.536882 (maximum obs:1862603.875,used system gain:1.0)!

Without outlier rejection...
Rint      0.023; Rsigma      0.038:  data 9841  -> merged 2927
With outlier rejection (X-ray)...
Rint      0.022; Rsigma      0.038:  data 9747  -> merged 2927
Rejected total: 94, method kkm 89, method Blessing 5

Completeness
direct cell (a, b, c) = (13.096, 8.505, 14.066), (alpha, beta, gamma) = (90.000, 119.257, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.790553, 12.272091


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.11 -    1.86      247      262     2.28    94.27      564
   1.86 -    1.45      250      262     4.19    95.42     1048
   1.45 -    1.27      262      262     5.74   100.00     1503
   1.27 -    1.15      262      262     5.28   100.00     1384
   1.15 -    1.06      262      262     4.45   100.00     1167
   1.06 -    1.00      261      262     2.77    99.62      724
   1.00 -    0.95      254      262     2.69    96.95      683
   0.95 -    0.91      255      262     2.98    97.33      760
   0.90 -    0.87      262      262     2.82   100.00      738
   0.87 -    0.84      271      271     2.41   100.00      653
 ---------------------------------------------------------------
  14.11 -    0.84     2586     2629     3.57    98.36     9224
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:45:32 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.097138   8.509206  14.058994  89.9354 119.2576  90.0411 

    9747 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.23



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4869   4872   4889   4859   7315   6517   6515   9747


N (int>3sigma) =      0   2112   2112      0   2048   2112   2903   2940   4359


Mean intensity =    0.0   19.0   18.9   -0.0   16.0   12.6   17.8   18.5   18.2


Mean int/sigma =    0.0    9.2    9.2   -0.1    8.6    6.1    9.2    9.3    9.2

Lattice type: C chosen          Volume:      1366.94

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.812   12.983   99.05  101.47  113.98 

Niggli form:     a.a =    60.945      b.b =    61.025      c.c =   168.553
                 b.c =   -15.962      a.c =   -20.147      a.b =   -24.782 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.104    MONOCLINIC C-lattice R(int) = 0.021 [  3392] Vol =   1366.9
Cell:   13.097   8.509  13.755   89.97  116.91   89.96    Volume:      1366.94
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.019 [  2474] Vol =    683.5
Cell:    7.807   7.812  12.983   99.05  101.47  113.98    Volume:       683.47
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4859   4838   4889   4869   7293   6517   6510   9747


N (int>3sigma) =      0   2048   2048      0   2112   2048   2903   2945   4359


Mean intensity =    0.0   16.0   16.1   -0.0   19.0   10.7   17.8   17.3   18.2


Mean int/sigma =    0.0    8.6    8.6   -0.1    9.2    5.7    9.2    9.3    9.2


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.005 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       106   186
 N I>3s   96     3
 <I>    34.1   0.0
 <I/s>  18.3   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.020     2636        13.097 8.509 13.755  89.97 116.91 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.020     2636        22.887 8.509 13.097  89.96 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     2704        13.755 8.509 22.887  90.01 149.32 90.03
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.021     3299        13.097 8.509 13.755  89.97 116.91 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.021     3299        22.887 8.509 13.097  89.96 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.021     3392        13.755 8.509 22.887  90.01 149.32 90.03

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.097138   8.509206  13.755200  89.9731 116.9124  89.9589
ZERR    4.00   0.000693   0.000460   0.000393   0.0086   0.0033   0.0043
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1840427-    89045     1130     1129      292    3.9    223900.11    29.00    0.017    0.018
     88838-    31213     1009     1000      292    3.4     54962.54    25.33    0.026    0.028
     30566-    10668      939      919      292    3.1     19489.13    20.08    0.038    0.039
     10436-     1857     1002      970      292    3.3      5210.33    11.96    0.072    0.073
      1855-       87      858      834      292    2.9       550.23     2.92    0.226    0.256
        87-       28      854      848      292    2.9        50.77     0.44    0.755    1.304
        28-       -1     1099     1099      292    3.8        10.92     0.09    0.980    6.601
        -1-      -28     1105     1103      292    3.8       -14.32    -0.12    0.944    4.794
       -28-      -62     1013     1013      292    3.5       -43.38    -0.37    0.716    1.398
       -62-     -569      832      832      299    2.8       -93.32    -0.68    0.474    0.570
-------------------------------------------------------------------------------------------
   1840427-     -569     9841     9747     2927    3.3     33968.08     9.23    0.022    0.023
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.74      701      692      292             2.4    100757.86    12.54    0.015    0.016     0.033
1.74-1.38     1426     1417      292             4.9     57149.20    10.80    0.020    0.022     0.036
1.38-1.21     1650     1638      292             5.6     39086.66     9.33    0.022    0.025     0.038
1.20-1.10     1474     1461      292             5.0     26713.09     8.26    0.027    0.029     0.042
1.10-1.02      957      948      292             3.2     23506.69     8.99    0.028    0.030     0.043
1.02-0.95      821      813      292             2.8     17981.12     7.65    0.026    0.028     0.045
0.95-0.91      848      840      292             2.9     19752.55     8.96    0.024    0.024     0.043
0.91-0.87      824      813      292             2.8     13287.57     7.83    0.031    0.033     0.045
0.87-0.83      704      690      292             2.4     12341.39     9.07    0.029    0.030     0.044
0.83-0.79      436      435      299             1.5     10383.24     8.60    0.037    0.038     0.045
------------------------------------------------------------------------------------------------------
 inf-0.79     9841     9747     2927             3.3     33968.08     9.23    0.022    0.023     0.038
 inf-0.84     9314     9224     2586             3.6     35292.91     9.27    0.022    0.023     0.038
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.74      692      314      292   93.0      2.4    100757.86    21.57    0.015    0.021
1.74-1.38     1417      297      292   98.3      4.9     57149.20    26.78    0.020    0.018
1.38-1.21     1638      292      292  100.0      5.6     39086.66    23.08    0.022    0.017
1.20-1.10     1461      292      292  100.0      5.0     26713.09    19.89    0.027    0.019
1.10-1.02      948      293      292   99.7      3.2     23506.69    17.59    0.028    0.024
1.02-0.95      813      299      292   97.7      2.8     17981.12    13.86    0.026    0.027
0.95-0.91      840      300      292   97.3      2.9     19752.55    16.26    0.024    0.026
0.91-0.87      813      292      292  100.0      2.8     13287.57    13.93    0.031    0.027
0.87-0.83      690      292      292  100.0      2.4     12341.39    14.62    0.029    0.028
0.83-0.79      435      438      299   68.3      1.5     10383.24    11.33    0.037    0.030
--------------------------------------------------------------------------------------------
 inf-0.79     9747     3109     2927   94.1      3.3     33968.08    19.26    0.022    0.021
 inf-0.84     9224     2629     2586   98.4      3.6     35292.91    19.70    0.022    0.021
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050431   -0.089950   -0.108937   (  0.000007    0.000010    0.000007 )
      -0.099969    0.118000   -0.048000   (  0.000005    0.000008    0.000005 )
       0.069740    0.103744   -0.040052   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.017401   -0.000025    0.007499   (  0.000002    0.000002    0.000001 )
      -0.000025    0.032778   -0.000020   (  0.000002    0.000003    0.000002 )
       0.007499   -0.000020    0.015775   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050431   -0.089950   -0.108937   (  0.000007    0.000010    0.000007 )
      -0.099969    0.118000   -0.048000   (  0.000005    0.000008    0.000005 )
       0.069740    0.103744   -0.040052   (  0.000007    0.000010    0.000007 )
   M - matrix:
       0.017393    0.000000    0.007486   (  0.000002    0.000000    0.000001 )
       0.000000    0.032805    0.000000   (  0.000000    0.000003    0.000000 )
       0.007486    0.000000    0.015757   (  0.000001    0.000000    0.000002 )
    unit cell:
      13.0971(7)   8.5092(4) 13.7552(8)       
      89.973(5)  116.912(6)  89.959(4)  
      V = 1366.95(13) 
    unit cell:
      13.0962(9)   8.5053(4) 13.7592(10)       
      90.0       116.884(9)  90.0        
      V = 1366.95(15) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
Run 16 Omega scan: (-86.500 - -17.000,139 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.715)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=177404.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet: min=-463.1974 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7916.7822
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=412.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     3120    5439    5906    6128    6370    7464    9222   11698   14046   14674   14786
Percent     21.1    36.8    39.9    41.4    43.1    50.5    62.4    79.1    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         9885    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         9885    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    186856           494        346605.36          87.90     100.00
    186620-    103576           494        139178.61          49.58     100.00
    103568-     62944           494         80990.87          38.14     100.00
     62930-     36609           494         47833.81          29.23     100.00
     36607-     22585           494         28919.58          22.73     100.00
     22565-     11871           494         16649.19          17.20     100.00
     11862-      5745           494          8587.06          11.98     100.00
      5741-      2490           494          4010.02           7.90     100.00
      2486-       443           494          1349.58           4.17      75.71
       441-      -463           499           106.79           0.54       0.60
------------------------------------------------------------------------------------
   1920016-      -463          4945         67355.02          26.91      87.54
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           494        172035.44          63.16       88.06
      1.62-      1.41           494        107312.34          35.91       87.45
      1.41-      1.28           494         93696.98          29.20       91.09
      1.28-      1.19           494         72932.21          24.81       84.62
      1.19-      1.12           494         53027.79          20.66       88.66
      1.12-      1.05           494         43764.22          18.23       89.47
      1.05-      0.97           494         44441.71          19.02       83.60
      0.96-      0.91           494         36643.71          19.43       88.46
      0.91-      0.86           494         27212.45          18.24       87.04
      0.86-      0.79           499         22932.98          20.49       86.97
------------------------------------------------------------------------------------
     12.26-      0.79          4945         67355.02          26.91       87.54
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:45:33 2024
Sorting 4945 observations
957 unique observations with >     7.00 F2/sig(F2)
4945 observations in 16 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11       1     201    1566
   12       0      68    1635
   13       0     142    1778
   14       1      78    1856
   15       1      78    1934
   16      67     203    2071
Total number of frames 2071
Maximum number of 957 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
4945 observations in 16 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      31     396
   10       0      65     462
   11       0      67     530
   12       0      22     553
   13       0      47     601
   14       0      26     628
   15       0      26     655
   16      22      67     701
Total number of frames 701
3811 observations >     7.00 F2/sig(F2)
3811 observations in 16 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16      22      67     698
Total number of frames 698
Frame #115 of 698 skipped from refinement
Frame #154 of 698 skipped from refinement
Frame #168 of 698 skipped from refinement
Frame #194 of 698 skipped from refinement
Frame #499 of 698 skipped from refinement
Frame #558 of 698 skipped from refinement
Frame #579 of 698 skipped from refinement
Frame #662 of 698 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.8 (Out of 3811 removed 166 = 3645, unique = 957)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
3645 observations in 16 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16      22      67     698
Total number of frames 698
Frame #31 of 698 skipped from refinement
Frame #115 of 698 skipped from refinement
Frame #154 of 698 skipped from refinement
Frame #168 of 698 skipped from refinement
Frame #194 of 698 skipped from refinement
Frame #499 of 698 skipped from refinement
Frame #558 of 698 skipped from refinement
Frame #561 of 698 skipped from refinement
Frame #579 of 698 skipped from refinement
Frame #583 of 698 skipped from refinement
Frame #662 of 698 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
957 unique data precomputed (should be 957)
957 unique data with 3645 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.8 (Out of 3645 removed 0 = 3645, unique = 957)
957 unique data precomputed (should be 957)
957 unique data with 3645 observations
RMS deviation of equivalent data = 0.04528
Rint = 0.03979
1 observations identified as outliers and rejected
2891 observations used for refinement and 753 observations used for validation
 Test data:	Rint=   0.04404,  wR=   0.05357
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03755,  wR=   0.04223,  Acormin=0.977,  Acormax=1.022, Acor_av=1.002
 Test data:	Rint=   0.04314,  wR=   0.05342
 F test:    Probability=0.649, F=     1.033
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03596,  wR=   0.04079,  Acormin=0.954,  Acormax=1.035, Acor_av=0.995
 Test data:	Rint=   0.04151,  wR=   0.05196
 F test:    Probability=0.891, F=     1.110
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03671,  wR=   0.04116,  Acormin=0.963,  Acormax=1.035, Acor_av=1.000
 Test data:	Rint=   0.04240,  wR=   0.05289
 F test:    Probability=0.724, F=     1.052
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03530,  wR=   0.03979,  Acormin=0.949,  Acormax=1.049, Acor_av=0.994
 Test data:	Rint=   0.04083,  wR=   0.05116
 F test:    Probability=0.922, F=     1.128
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03346,  wR=   0.03809,  Acormin=0.935,  Acormax=1.065, Acor_av=0.991
 Test data:	Rint=   0.03717,  wR=   0.04857
 F test:    Probability=1.000, F=     1.344
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03537,  wR=   0.03980,  Acormin=0.943,  Acormax=1.041, Acor_av=1.001
 Test data:	Rint=   0.04110,  wR=   0.05183
 F test:    Probability=0.000, F=     0.813
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03384,  wR=   0.03818,  Acormin=0.932,  Acormax=1.055, Acor_av=0.993
 Test data:	Rint=   0.03901,  wR=   0.04967
 F test:    Probability=0.000, F=     0.898
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03228,  wR=   0.03683,  Acormin=0.928,  Acormax=1.067, Acor_av=0.993
 Test data:	Rint=   0.03680,  wR=   0.04820
 F test:    Probability=0.000, F=     0.996
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03145,  wR=   0.03619,  Acormin=0.935,  Acormax=1.082, Acor_av=0.994
 Test data:	Rint=   0.03605,  wR=   0.04684
 F test:    Probability=0.571, F=     1.016
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03246,  wR=   0.03698,  Acormin=0.909,  Acormax=1.060, Acor_av=0.997
 Test data:	Rint=   0.03786,  wR=   0.04873
 F test:    Probability=0.000, F=     0.928
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03140,  wR=   0.03567,  Acormin=0.899,  Acormax=1.066, Acor_av=0.991
 Test data:	Rint=   0.03673,  wR=   0.04728
 F test:    Probability=0.000, F=     0.980
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03009,  wR=   0.03470,  Acormin=0.922,  Acormax=1.080, Acor_av=0.994
 Test data:	Rint=   0.03494,  wR=   0.04621
 F test:    Probability=0.776, F=     1.069
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.02950,  wR=   0.03413,  Acormin=0.920,  Acormax=1.113, Acor_av=0.995
 Test data:	Rint=   0.03420,  wR=   0.04514
 F test:    Probability=0.839, F=     1.091
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02893,  wR=   0.03374,  Acormin=0.920,  Acormax=1.116, Acor_av=0.995
 Test data:	Rint=   0.03436,  wR=   0.04537
 F test:    Probability=0.703, F=     1.049

Final absorption model (ne=4, no=3):
   Rint=   0.03717, Acormin=0.935, Acormax=1.065, Acor_av=0.991

Combined refinement in use
Rint:    0.04038
There are 687 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 3 (24 parameters)
Refinement control: 710 pars with 252405 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04528
Using Levenberg-Marquardt:    0.00010
New wR=   0.02798
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02207
Rint for all data:        0.04038 with corrections    0.02270
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02798
Using Levenberg-Marquardt:    0.00001
New wR=   0.02748
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02144
Rint for all data:        0.04038 with corrections    0.02208
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02748
Using Levenberg-Marquardt:    0.00000
New wR=   0.02728
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02119
Rint for all data:        0.04038 with corrections    0.02183
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02728
Using Levenberg-Marquardt:    0.00000
New wR=   0.02719
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02107
Rint for all data:        0.04038 with corrections    0.02171
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02719
Using Levenberg-Marquardt:    0.00000
New wR=   0.02715
There are 14 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.03979 with corrections    0.02101
Rint for all data:        0.04038 with corrections    0.02165
0 observations identified as outliers and rejected
Final wR=   0.02715
Final frame scales: Min=  0.8915 Max=  1.1106
Final absorption correction factors: Amin=  0.9533 Amax=  1.0462
PROFFIT INFO: Inet (after scale3 abspack): min=-455.7316 max=1857842.8750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.7584 max=8325.3193

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/16 frame:1/204
4945 reflections read from tmp file
288 reflections are rejected (62 as outliers, 226 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    361    319    235    140     78     31     19     31     21

Initial Chi^2=   0.38396
Cycle 1, Chi^2=   0.94426
Current error model SIG(F2)^2 =   0.94*(I_RAW + I_BACK)+(0.02457*<F2>)^2
Cycle 2, Chi^2=   0.99886
Current error model SIG(F2)^2 =   1.00*(I_RAW + I_BACK)+(0.01877*<F2>)^2
Cycle 3, Chi^2=   1.00016
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.01745*<F2>)^2
Cycle 4, Chi^2=   1.00008
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.01710*<F2>)^2
Cycle 5, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.01700*<F2>)^2
Cycle 6, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.01697*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.01697*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1857843-    185716           494        345251.24          45.54     100.00
    185488-    103375           494        139176.26          36.69     100.00
    103352-     63799           494         80867.84          30.56     100.00
     63747-     36531           494         47694.96          25.20     100.00
     36525-     22673           494         29062.02          20.34     100.00
     22592-     11950           494         16566.50          15.80     100.00
     11940-      5665           494          8598.88          11.23     100.00
      5656-      2497           494          4012.70           7.51     100.00
      2495-       438           494          1347.64           4.00      72.06
       438-      -456           499           106.79           0.56       0.20
------------------------------------------------------------------------------------
   1857843-      -456          4945         67200.58          19.72      87.14
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           494        171705.70          32.06       87.45
      1.62-      1.41           494        107264.83          25.80       87.25
      1.41-      1.28           494         93452.92          21.65       90.49
      1.28-      1.19           494         72763.16          19.56       84.62
      1.19-      1.12           494         52779.68          17.17       88.26
      1.12-      1.05           494         43920.54          15.44       88.87
      1.05-      0.97           494         44019.95          16.11       83.00
      0.96-      0.91           494         36597.26          16.48       88.46
      0.91-      0.86           494         27166.48          15.67       86.64
      0.86-      0.79           499         22784.79          17.31       86.37
------------------------------------------------------------------------------------
     12.26-      0.79          4945         67200.58          19.72       87.14
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.62           494        171705.70          32.06       87.45
     12.26-      1.41           988        139485.27          28.93       87.35
     12.26-      1.28          1482        124141.15          26.50       88.39
     12.26-      1.19          1976        111296.65          24.77       87.45
     12.26-      1.12          2470         99593.26          23.25       87.61
     12.26-      1.05          2964         90314.47          21.95       87.82
     12.26-      0.97          3458         83700.97          21.11       87.13
     12.26-      0.91          3952         77813.01          20.53       87.30
     12.26-      0.86          4446         72185.61          19.99       87.22
     12.26-      0.79          4945         67200.58          19.72       87.14
------------------------------------------------------------------------------------
     12.26-      0.79          4945         67200.58          19.72       87.14
 
Scale applied to data: s=0.538258 (maximum obs:1857842.875,used system gain:1.0)!

Without outlier rejection...
Rint      0.022; Rsigma      0.030:  data 4945  -> merged 1466
With outlier rejection (X-ray)...
Rint      0.021; Rsigma      0.030:  data 4898  -> merged 1466
Rejected total: 47, method kkm 45, method Blessing 2

Completeness
direct cell (a, b, c) = (13.096, 8.505, 13.759), (alpha, beta, gamma) = (90.000, 116.884, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791689, 12.272122


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.11 -    1.86      127      131     2.26    96.95      287
   1.86 -    1.46      124      131     4.19    94.66      519
   1.45 -    1.27      131      131     5.61   100.00      735
   1.27 -    1.15      131      131     5.49   100.00      719
   1.15 -    1.06      131      131     4.45   100.00      583
   1.06 -    1.00      131      131     2.82   100.00      369
   1.00 -    0.95      128      131     2.68    97.71      343
   0.95 -    0.91      126      131     3.02    96.18      380
   0.91 -    0.87      131      131     2.86   100.00      375
   0.87 -    0.84      140      140     2.44   100.00      342
 ---------------------------------------------------------------
  14.11 -    0.84     1300     1319     3.58    98.56     4652
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:45:32 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.097138   8.509206  14.058994  89.9354 119.2576  90.0411 

    9747 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.23



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4869   4872   4889   4859   7315   6517   6515   9747


N (int>3sigma) =      0   2112   2112      0   2048   2112   2903   2940   4359


Mean intensity =    0.0   19.0   18.9   -0.0   16.0   12.6   17.8   18.5   18.2


Mean int/sigma =    0.0    9.2    9.2   -0.1    8.6    6.1    9.2    9.3    9.2

Lattice type: C chosen          Volume:      1366.94

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.812   12.983   99.05  101.47  113.98 

Niggli form:     a.a =    60.945      b.b =    61.025      c.c =   168.553
                 b.c =   -15.962      a.c =   -20.147      a.b =   -24.782 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.104    MONOCLINIC C-lattice R(int) = 0.021 [  3392] Vol =   1366.9
Cell:   13.097   8.509  13.755   89.97  116.91   89.96    Volume:      1366.94
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.019 [  2474] Vol =    683.5
Cell:    7.807   7.812  12.983   99.05  101.47  113.98    Volume:       683.47
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   4859   4838   4889   4869   7293   6517   6510   9747


N (int>3sigma) =      0   2048   2048      0   2112   2048   2903   2945   4359


Mean intensity =    0.0   16.0   16.1   -0.0   19.0   10.7   17.8   17.3   18.2


Mean int/sigma =    0.0    8.6    8.6   -0.1    9.2    5.7    9.2    9.3    9.2


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.005 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       106   186
 N I>3s   96     3
 <I>    34.1   0.0
 <I/s>  18.3   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.020     2636        13.097 8.509 13.755  89.97 116.91 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.020     2636        22.887 8.509 13.097  89.96 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     2704        13.755 8.509 22.887  90.01 149.32 90.03
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.021     3299        13.097 8.509 13.755  89.97 116.91 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.021     3299        22.887 8.509 13.097  89.96 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.021     3392        13.755 8.509 22.887  90.01 149.32 90.03

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.097138   8.509206  13.755200  89.9731 116.9124  89.9589
ZERR    4.00   0.000693   0.000460   0.000393   0.0086   0.0033   0.0043
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1834626-   161331      597      592      146    4.1    315692.66    44.48    0.015    0.016
    158173-    90123      533      526      146    3.6    121269.55    34.88    0.020    0.021
     89274-    52081      508      502      146    3.4     69559.15    29.01    0.023    0.024
     51965-    31025      501      497      146    3.4     40129.44    23.29    0.032    0.035
     30793-    18677      471      464      146    3.2     24951.17    19.26    0.036    0.037
     18613-    10647      468      465      146    3.2     14038.74    14.40    0.049    0.050
     10461-     4966      476      474      146    3.2      7270.68    10.28    0.067    0.070
      4946-     1853      526      520      146    3.6      3312.78     6.80    0.098    0.106
      1852-      209      498      491      146    3.4       867.53     2.85    0.202    0.221
       208-     -340      367      367      152    2.4        57.02     0.33    0.667    0.929
-------------------------------------------------------------------------------------------
   1834626-     -340     4945     4898     1466    3.3     67223.78    19.68    0.021    0.022
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.76      358      347      146             2.4    178860.08    33.16    0.015    0.015     0.020
1.76-1.39      710      704      146             4.8    116979.25    26.20    0.018    0.019     0.025
1.38-1.21      793      792      146             5.4     81508.95    20.54    0.021    0.024     0.030
1.21-1.09      761      759      146             5.2     57362.89    17.33    0.024    0.027     0.035
1.09-1.02      489      487      146             3.3     43024.69    15.77    0.026    0.028     0.040
1.02-0.96      406      403      146             2.8     38515.23    15.46    0.024    0.026     0.040
0.96-0.91      430      426      146             2.9     37666.29    16.54    0.023    0.023     0.038
0.91-0.86      422      416      146             2.8     28455.82    16.08    0.028    0.029     0.041
0.86-0.83      352      343      146             2.3     22690.67    16.10    0.028    0.029     0.041
0.83-0.79      224      221      152             1.5     20858.27    17.39    0.031    0.032     0.038
------------------------------------------------------------------------------------------------------
 inf-0.79     4945     4898     1466             3.3     67223.78    19.68    0.021    0.022     0.030
 inf-0.84     4693     4650     1299             3.6     69639.23    19.79    0.021    0.022     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.76      347      153      146   95.4      2.4    178860.08    55.74    0.015    0.013
1.76-1.39      704      149      146   98.0      4.8    116979.25    64.63    0.018    0.013
1.38-1.21      792      146      146  100.0      5.4     81508.95    51.31    0.021    0.013
1.21-1.09      759      146      146  100.0      5.2     57362.89    41.61    0.024    0.016
1.09-1.02      487      146      146  100.0      3.3     43024.69    30.85    0.026    0.022
1.02-0.96      403      149      146   98.0      2.8     38515.23    27.83    0.024    0.024
0.96-0.91      426      151      146   96.7      2.9     37666.29    30.04    0.023    0.023
0.91-0.86      416      146      146  100.0      2.8     28455.82    28.51    0.028    0.025
0.86-0.83      343      146      146  100.0      2.3     22690.67    25.81    0.028    0.026
0.83-0.79      221      215      152   70.7      1.5     20858.27    23.06    0.031    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     4898     1548     1466   94.7      3.3     67223.78    41.22    0.021    0.016
 inf-0.84     4650     1318     1299   98.6      3.6     69639.23    42.16    0.021    0.016
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.12924 8.53644 14.10666 89.90692 119.18615 90.01088
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:45:54 2024)
ID: 15908; threads 115; handles 6818; mem 847376.00 (6949552.00)kB; time: 12w 4d 20h 49m 1s

MEMORY INFO: Memory PF:20517.0, Ph:12193.0, V:6786.0;  
MEMORY INFO: Process info - Handles: 6818, Memory: PF:827.3,peak PF: 1472.8, WS: 623.9, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20521.0, Ph:12197.0, V:6788.0;  
MEMORY INFO: Process info - Handles: 6819, Memory: PF:829.1,peak PF: 1472.8, WS: 625.7, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:45:54 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000007    0.000010    0.000007 )
      -0.051560   -0.116815    0.048314   (  0.000005    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000006    0.000010    0.000007 )
     13.06178 (    0.00069 )     8.54340 (    0.00046 )    14.10224 (    0.00079 )
     89.93928 (    0.00446 )   119.45447 (    0.00564 )    89.58629 (    0.00434 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:45:54 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000007    0.000010    0.000007 )
      -0.051560   -0.116815    0.048314   (  0.000005    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000006    0.000010    0.000007 )
   M - matrix:
       0.018178    0.000005    0.008276   (  0.000002    0.000002    0.000001 )
       0.000005    0.032778   -0.000020   (  0.000002    0.000003    0.000002 )
       0.008276   -0.000020    0.015776   (  0.000001    0.000002    0.000002 )
    unit cell:
      13.0618(7)   8.5434(5) 14.1022(8)       
      89.939(4)  119.454(6)  89.586(4)  
      V = 1370.24(13) 
    unit cell:
      13.0961(9)   8.5053(4) 14.0664(11)       
      90.0       119.257(10) 90.0        
      V = 1366.94(16) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        34    |    1.154 ( 0.154)   |    0.801 ( 0.209)   |    0.546 ( 0.290)   |
  1.52- 1.38  |        34    |    1.118 ( 0.162)   |    0.756 ( 0.186)   |    0.559 ( 0.199)   |
  1.38- 1.27  |        34    |    1.084 ( 0.225)   |    0.750 ( 0.172)   |    0.622 ( 0.193)   |
  1.26- 1.19  |        34    |    1.095 ( 0.144)   |    0.768 ( 0.105)   |    0.583 ( 0.156)   |
  1.18- 1.10  |        34    |    1.166 ( 0.169)   |    0.869 ( 0.130)   |    0.547 ( 0.162)   |
  1.10- 1.05  |        34    |    1.162 ( 0.210)   |    0.908 ( 0.132)   |    0.620 ( 0.161)   |
  1.05- 0.96  |        34    |    1.133 ( 0.169)   |    1.066 ( 0.135)   |    0.628 ( 0.248)   |
  0.95- 0.91  |        34    |    1.099 ( 0.239)   |    1.143 ( 0.171)   |    0.744 ( 0.234)   |
  0.91- 0.85  |        34    |    1.145 ( 0.160)   |    1.156 ( 0.169)   |    0.881 ( 0.187)   |
  0.85- 0.81  |        29    |    1.209 ( 0.154)   |    1.076 ( 0.141)   |    0.984 ( 0.245)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       335    |    1.135 ( 0.185)   |    0.927 ( 0.223)   |    0.667 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.36  |        31    |    1.073 ( 0.139)   |    0.743 ( 0.136)   |    0.605 ( 0.279)   |
  1.35- 1.27  |        31    |    1.153 ( 0.239)   |    0.796 ( 0.179)   |    0.538 ( 0.249)   |
  1.27- 1.18  |        31    |    1.141 ( 0.230)   |    0.807 ( 0.162)   |    0.547 ( 0.187)   |
  1.17- 1.13  |        31    |    1.083 ( 0.233)   |    0.847 ( 0.158)   |    0.565 ( 0.239)   |
  1.13- 1.06  |        31    |    1.143 ( 0.167)   |    0.881 ( 0.111)   |    0.600 ( 0.170)   |
  1.06- 1.01  |        31    |    1.099 ( 0.224)   |    0.987 ( 0.154)   |    0.623 ( 0.150)   |
  1.00- 0.92  |        31    |    1.102 ( 0.160)   |    1.055 ( 0.176)   |    0.673 ( 0.169)   |
  0.92- 0.89  |        31    |    1.182 ( 0.279)   |    1.179 ( 0.181)   |    0.785 ( 0.198)   |
  0.89- 0.85  |        31    |    1.256 ( 0.185)   |    1.188 ( 0.196)   |    0.909 ( 0.206)   |
  0.84- 0.80  |        33    |    1.229 ( 0.260)   |    1.058 ( 0.252)   |    1.112 ( 0.496)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       312    |    1.147 ( 0.224)   |    0.955 ( 0.232)   |    0.698 ( 0.312)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 12 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 1.50  |        11    |    1.019 ( 0.059)   |    0.663 ( 0.086)   |    0.669 ( 0.218)   |
  1.49- 1.37  |        11    |    1.106 ( 0.184)   |    0.740 ( 0.152)   |    0.601 ( 0.209)   |
  1.35- 1.26  |        11    |    1.144 ( 0.080)   |    0.821 ( 0.136)   |    0.458 ( 0.196)   |
  1.24- 1.14  |        11    |    1.169 ( 0.152)   |    0.881 ( 0.179)   |    0.572 ( 0.155)   |
  1.13- 1.07  |        11    |    1.119 ( 0.106)   |    0.859 ( 0.072)   |    0.744 ( 0.309)   |
  1.06- 0.97  |        11    |    1.140 ( 0.221)   |    0.979 ( 0.107)   |    0.618 ( 0.087)   |
  0.97- 0.93  |        11    |    1.182 ( 0.168)   |    1.107 ( 0.129)   |    0.712 ( 0.141)   |
  0.93- 0.89  |        11    |    1.162 ( 0.251)   |    1.083 ( 0.212)   |    0.739 ( 0.142)   |
  0.89- 0.86  |        11    |    1.207 ( 0.153)   |    1.077 ( 0.181)   |    0.932 ( 0.135)   |
  0.85- 0.83  |         7    |    1.109 ( 0.200)   |    0.926 ( 0.271)   |    0.839 ( 0.270)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 0.83  |       106    |    1.137 ( 0.174)   |    0.913 ( 0.214)   |    0.683 ( 0.232)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 13 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.51  |        24    |    1.100 ( 0.217)   |    0.703 ( 0.251)   |    0.638 ( 0.193)   |
  1.51- 1.39  |        24    |    1.120 ( 0.147)   |    0.780 ( 0.154)   |    0.538 ( 0.281)   |
  1.39- 1.25  |        24    |    1.071 ( 0.168)   |    0.750 ( 0.137)   |    0.591 ( 0.195)   |
  1.25- 1.17  |        24    |    1.097 ( 0.160)   |    0.792 ( 0.117)   |    0.578 ( 0.176)   |
  1.17- 1.10  |        24    |    1.125 ( 0.177)   |    0.814 ( 0.093)   |    0.598 ( 0.206)   |
  1.09- 1.00  |        24    |    1.077 ( 0.194)   |    0.950 ( 0.139)   |    0.640 ( 0.110)   |
  0.99- 0.95  |        24    |    1.026 ( 0.142)   |    1.079 ( 0.168)   |    0.696 ( 0.134)   |
  0.94- 0.90  |        24    |    1.173 ( 0.196)   |    1.114 ( 0.145)   |    0.863 ( 0.245)   |
  0.90- 0.86  |        24    |    1.159 ( 0.134)   |    1.223 ( 0.145)   |    0.882 ( 0.173)   |
  0.86- 0.81  |        21    |    1.167 ( 0.186)   |    1.136 ( 0.144)   |    1.067 ( 0.277)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       237    |    1.111 ( 0.179)   |    0.932 ( 0.237)   |    0.705 ( 0.259)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 14 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.35  |        12    |    1.116 ( 0.120)   |    0.761 ( 0.137)   |    0.629 ( 0.239)   |
  1.33- 1.25  |        12    |    1.133 ( 0.186)   |    0.744 ( 0.202)   |    0.572 ( 0.228)   |
  1.25- 1.14  |        12    |    1.123 ( 0.192)   |    0.877 ( 0.108)   |    0.633 ( 0.168)   |
  1.14- 1.10  |        12    |    1.080 ( 0.149)   |    0.880 ( 0.184)   |    0.550 ( 0.193)   |
  1.10- 1.03  |        12    |    1.097 ( 0.094)   |    0.940 ( 0.121)   |    0.558 ( 0.129)   |
  1.03- 0.99  |        12    |    1.108 ( 0.176)   |    0.958 ( 0.129)   |    0.774 ( 0.300)   |
  0.97- 0.91  |        12    |    1.215 ( 0.271)   |    1.183 ( 0.156)   |    0.742 ( 0.187)   |
  0.91- 0.87  |        12    |    1.137 ( 0.159)   |    1.262 ( 0.158)   |    0.798 ( 0.149)   |
  0.87- 0.84  |        12    |    1.160 ( 0.221)   |    1.075 ( 0.248)   |    0.943 ( 0.262)   |
  0.84- 0.80  |        14    |    1.128 ( 0.297)   |    0.986 ( 0.287)   |    1.215 ( 0.732)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       122    |    1.130 ( 0.201)   |    0.967 ( 0.242)   |    0.749 ( 0.379)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 15 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_15"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 1.37  |        12    |    1.124 ( 0.213)   |    0.733 ( 0.185)   |    0.696 ( 0.254)   |
  1.36- 1.25  |        12    |    0.988 ( 0.171)   |    0.658 ( 0.124)   |    0.532 ( 0.162)   |
  1.24- 1.17  |        12    |    1.038 ( 0.156)   |    0.739 ( 0.138)   |    0.576 ( 0.169)   |
  1.17- 1.10  |        12    |    1.203 ( 0.208)   |    0.885 ( 0.162)   |    0.597 ( 0.231)   |
  1.09- 1.04  |        12    |    1.088 ( 0.184)   |    0.903 ( 0.091)   |    0.584 ( 0.196)   |
  1.03- 1.01  |        12    |    1.155 ( 0.276)   |    0.924 ( 0.210)   |    0.688 ( 0.347)   |
  0.99- 0.92  |        12    |    1.173 ( 0.187)   |    1.202 ( 0.165)   |    0.593 ( 0.137)   |
  0.91- 0.87  |        12    |    1.111 ( 0.222)   |    1.192 ( 0.171)   |    0.858 ( 0.326)   |
  0.87- 0.84  |        12    |    1.124 ( 0.181)   |    1.072 ( 0.215)   |    1.076 ( 0.290)   |
  0.83- 0.80  |        14    |    1.207 ( 0.201)   |    1.041 ( 0.228)   |    1.016 ( 0.235)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 0.80  |       122    |    1.123 ( 0.213)   |    0.937 ( 0.251)   |    0.727 ( 0.307)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 16 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_101.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_101.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_151.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_151.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.rpb
PROFFITPEAK info: 430 peaks in the peak location table
UB fit with 215 obs out of 220 (total:220,skipped:0) (97.73%)
   UB - matrix:
       0.059107    0.090047    0.108902   (  0.000053    0.000107    0.000051 )
      -0.051840   -0.116328    0.049215   (  0.000109    0.000219    0.000104 )
       0.110039   -0.102222    0.040370   (  0.000056    0.000113    0.000054 )
   M - matrix:
       0.018290    0.000104    0.008328   (  0.000018    0.000023    0.000012 )
       0.000104    0.032090   -0.000045   (  0.000023    0.000059    0.000022 )
       0.008328   -0.000045    0.015912   (  0.000012    0.000022    0.000016 )
    unit cell:
      13.053(11)   8.600(7) 13.994(11)       
      89.73(6)   119.22(8)  90.35(6)   
      V = 1371(2) 
UB fit with 215 obs out of 220 (total:220,skipped:0) (97.73%)
   UB - matrix:
       0.059107    0.090047    0.108902   (  0.000053    0.000107    0.000051 )
      -0.051840   -0.116328    0.049215   (  0.000109    0.000219    0.000104 )
       0.110039   -0.102222    0.040370   (  0.000056    0.000113    0.000054 )
   M - matrix:
       0.018290    0.000104    0.008328   (  0.000018    0.000023    0.000012 )
       0.000104    0.032090   -0.000045   (  0.000023    0.000059    0.000022 )
       0.008328   -0.000045    0.015912   (  0.000012    0.000022    0.000016 )
    unit cell:
      13.053(11)   8.600(7) 13.994(11)       
      89.73(6)   119.22(8)  90.35(6)   
      V = 1371(2) 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
   No constraint
   UB - matrix:
       0.057679    0.089195    0.108050   (  0.000032    0.000064    0.000031 )
      -0.051681   -0.116765    0.047499   (  0.000034    0.000069    0.000033 )
       0.109195   -0.102935    0.039967   (  0.000032    0.000064    0.000030 )
   M - matrix:
       0.017921   -0.000061    0.008142   (  0.000009    0.000010    0.000006 )
      -0.000061    0.032185   -0.000023   (  0.000010    0.000024    0.000010 )
       0.008142   -0.000023    0.015528   (  0.000006    0.000010    0.000008 )
   Constraint
   UB - matrix:
       0.057679    0.089195    0.108050   (  0.000032    0.000064    0.000031 )
      -0.051681   -0.116765    0.047499   (  0.000034    0.000069    0.000033 )
       0.109195   -0.102935    0.039967   (  0.000032    0.000064    0.000030 )
   M - matrix:
       0.017954    0.000000    0.008174   (  0.000015    0.000000    0.000014 )
       0.000000    0.032147    0.000000   (  0.000000    0.000069    0.000000 )
       0.008174    0.000000    0.015553   (  0.000014    0.000000    0.000013 )
UB fit with 219 obs out of 220 (total:220,skipped:0) (99.55%)
    unit cell:
      13.185(4)   8.587(3) 14.164(4)       
      90.01(3)  119.21(3)  89.87(3)  
      V = 1399.7(8) 
    unit cell:
      13.184(9)   8.593(9) 14.165(9)       
      90.0      119.28(9)  90.0      
      V = 1400(2) 
UB fit with 219 obs out of 220 (total:220,skipped:0) (99.55%)
   UB - matrix:
       0.057679    0.089195    0.108050   (  0.000032    0.000064    0.000031 )
      -0.051681   -0.116765    0.047499   (  0.000034    0.000069    0.000033 )
       0.109195   -0.102935    0.039967   (  0.000032    0.000064    0.000030 )
   M - matrix:
       0.017921   -0.000061    0.008142   (  0.000009    0.000010    0.000006 )
      -0.000061    0.032185   -0.000023   (  0.000010    0.000024    0.000010 )
       0.008142   -0.000023    0.015528   (  0.000006    0.000010    0.000008 )
    unit cell:
      13.185(4)   8.587(3) 14.164(4)       
      90.01(3)  119.21(3)  89.87(3)  
      V = 1399.7(8) 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
OTKP changes: 134 1 1 1 
220 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_16"
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=44.000)
HKL list info: 966 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.057679    0.089195    0.108050   (  0.000032    0.000064    0.000031 )
      -0.051681   -0.116765    0.047499   (  0.000034    0.000069    0.000033 )
       0.109195   -0.102935    0.039967   (  0.000032    0.000064    0.000030 )
   M - matrix:
       0.017921   -0.000061    0.008142   (  0.000009    0.000010    0.000006 )
      -0.000061    0.032185   -0.000023   (  0.000010    0.000024    0.000010 )
       0.008142   -0.000023    0.015528   (  0.000006    0.000010    0.000008 )
   Constraint
   UB - matrix:
       0.057679    0.089195    0.108050   (  0.000032    0.000064    0.000031 )
      -0.051681   -0.116765    0.047499   (  0.000034    0.000069    0.000033 )
       0.109195   -0.102935    0.039967   (  0.000032    0.000064    0.000030 )
   M - matrix:
       0.017954    0.000000    0.008174   (  0.000015    0.000000    0.000014 )
       0.000000    0.032147    0.000000   (  0.000000    0.000069    0.000000 )
       0.008174    0.000000    0.015553   (  0.000014    0.000000    0.000013 )
UB fit with 219 obs out of 220 (total:220,skipped:0) (99.55%)
    unit cell:
      13.185(4)   8.587(3) 14.164(4)       
      90.01(3)  119.21(3)  89.87(3)  
      V = 1399.7(8) 
    unit cell:
      13.184(9)   8.593(9) 14.165(9)       
      90.0      119.28(9)  90.0      
      V = 1400(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 219 obs out of 220 (total:220,skipped:0) (99.55%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.rpb
20 of 292 peaks identified as outliers and rejected
272 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
272 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16.tabbin file
272 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_16.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.94- 2.65  |        27    |    1.148 ( 0.205)   |    0.845 ( 0.274)   |    0.657 ( 0.277)   |
  2.64- 2.26  |        27    |    1.098 ( 0.208)   |    0.755 ( 0.190)   |    0.653 ( 0.396)   |
  2.22- 1.89  |        27    |    1.106 ( 0.199)   |    0.818 ( 0.181)   |    0.571 ( 0.228)   |
  1.89- 1.60  |        27    |    1.112 ( 0.134)   |    0.817 ( 0.137)   |    0.549 ( 0.304)   |
  1.60- 1.48  |        27    |    1.097 ( 0.190)   |    0.765 ( 0.158)   |    0.548 ( 0.226)   |
  1.47- 1.37  |        27    |    1.118 ( 0.126)   |    0.781 ( 0.116)   |    0.501 ( 0.253)   |
  1.37- 1.25  |        27    |    1.138 ( 0.166)   |    0.766 ( 0.165)   |    0.575 ( 0.222)   |
  1.25- 1.18  |        27    |    1.109 ( 0.190)   |    0.817 ( 0.171)   |    0.616 ( 0.175)   |
  1.18- 1.13  |        27    |    1.130 ( 0.185)   |    0.871 ( 0.168)   |    0.627 ( 0.187)   |
  1.13- 1.06  |        29    |    1.056 ( 0.177)   |    0.853 ( 0.193)   |    0.579 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.94- 1.06  |       272    |    1.111 ( 0.182)   |    0.809 ( 0.184)   |    0.588 ( 0.257)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
UB fit with 272 obs out of 272 (total:272,skipped:0) (100.00%)
   UB - matrix:
       0.057737    0.089444    0.108136   (  0.000012    0.000024    0.000012 )
      -0.051677   -0.117103    0.047619   (  0.000013    0.000026    0.000012 )
       0.109256   -0.102872    0.039975   (  0.000014    0.000027    0.000013 )
   M - matrix:
       0.017941   -0.000024    0.008150   (  0.000004    0.000004    0.000002 )
      -0.000024    0.032296   -0.000016   (  0.000004    0.000009    0.000004 )
       0.008150   -0.000016    0.015559   (  0.000002    0.000004    0.000003 )
    unit cell:
      13.1755(17)   8.5724(11) 14.1482(17)       
      89.983(10)  119.197(13)  89.959(10)  
      V = 1395.0(3) 
OTKP changes: 272 1 1 1 
OTKP changes: 272 1 1 1 
OTKP changes: 272 1 1 1 
   No constraint
   UB - matrix:
       0.057671    0.089424    0.108088   (  0.000012    0.000024    0.000011 )
      -0.051672   -0.117121    0.047552   (  0.000012    0.000024    0.000011 )
       0.109214   -0.102899    0.039966   (  0.000014    0.000027    0.000013 )
   M - matrix:
       0.017924   -0.000029    0.008141   (  0.000004    0.000004    0.000002 )
      -0.000029    0.032302   -0.000016   (  0.000004    0.000009    0.000004 )
       0.008141   -0.000016    0.015541   (  0.000002    0.000004    0.000003 )
   Constraint
   UB - matrix:
       0.057671    0.089424    0.108088   (  0.000012    0.000024    0.000011 )
      -0.051672   -0.117121    0.047552   (  0.000012    0.000024    0.000011 )
       0.109214   -0.102899    0.039966   (  0.000014    0.000027    0.000013 )
   M - matrix:
       0.017936    0.000000    0.008154   (  0.000005    0.000000    0.000005 )
       0.000000    0.032417    0.000000   (  0.000000    0.000023    0.000000 )
       0.008154    0.000000    0.015546   (  0.000005    0.000000    0.000005 )
UB fit with 272 obs out of 272 (total:272,skipped:0) (100.00%)
    unit cell:
      13.1817(17)   8.5716(10) 14.1559(16)       
      89.991(10)  119.196(13)  89.944(10)  
      V = 1396.3(3) 
    unit cell:
      13.190(3)   8.562(3) 14.168(3)       
      90.0      119.23(3)  90.0      
      V = 1396.3(7) 

*** 3D peak analysis started - run 16 (2nd cycle) ***
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=44.000)
HKL list info: 962 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.057671    0.089424    0.108088   (  0.000012    0.000024    0.000011 )
      -0.051672   -0.117121    0.047552   (  0.000012    0.000024    0.000011 )
       0.109214   -0.102899    0.039966   (  0.000014    0.000027    0.000013 )
   M - matrix:
       0.017924   -0.000029    0.008141   (  0.000004    0.000004    0.000002 )
      -0.000029    0.032302   -0.000016   (  0.000004    0.000009    0.000004 )
       0.008141   -0.000016    0.015541   (  0.000002    0.000004    0.000003 )
   Constraint
   UB - matrix:
       0.057671    0.089424    0.108088   (  0.000012    0.000024    0.000011 )
      -0.051672   -0.117121    0.047552   (  0.000012    0.000024    0.000011 )
       0.109214   -0.102899    0.039966   (  0.000014    0.000027    0.000013 )
   M - matrix:
       0.017936    0.000000    0.008154   (  0.000005    0.000000    0.000005 )
       0.000000    0.032417    0.000000   (  0.000000    0.000023    0.000000 )
       0.008154    0.000000    0.015546   (  0.000005    0.000000    0.000005 )
UB fit with 272 obs out of 272 (total:272,skipped:0) (100.00%)
    unit cell:
      13.1817(17)   8.5716(10) 14.1559(16)       
      89.991(10)  119.196(13)  89.944(10)  
      V = 1396.3(3) 
    unit cell:
      13.190(3)   8.562(3) 14.168(3)       
      90.0      119.23(3)  90.0      
      V = 1396.3(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 272 obs out of 272 (total:272,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.rpb
25 of 291 peaks identified as outliers and rejected
266 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
266 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16.tabbin file
266 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_16.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.65  |        27    |    1.109 ( 0.207)   |    0.816 ( 0.210)   |    0.735 ( 0.451)   |
  2.64- 2.26  |        27    |    1.096 ( 0.245)   |    0.751 ( 0.164)   |    0.672 ( 0.351)   |
  2.23- 1.89  |        27    |    1.073 ( 0.204)   |    0.785 ( 0.206)   |    0.634 ( 0.264)   |
  1.89- 1.60  |        27    |    1.110 ( 0.136)   |    0.822 ( 0.142)   |    0.537 ( 0.304)   |
  1.60- 1.48  |        27    |    1.121 ( 0.192)   |    0.749 ( 0.166)   |    0.549 ( 0.206)   |
  1.48- 1.38  |        27    |    1.145 ( 0.147)   |    0.805 ( 0.142)   |    0.556 ( 0.242)   |
  1.37- 1.26  |        27    |    1.096 ( 0.178)   |    0.825 ( 0.157)   |    0.577 ( 0.218)   |
  1.25- 1.19  |        27    |    1.116 ( 0.197)   |    0.789 ( 0.151)   |    0.607 ( 0.157)   |
  1.18- 1.10  |        27    |    1.085 ( 0.166)   |    0.836 ( 0.208)   |    0.588 ( 0.166)   |
  1.10- 1.06  |        23    |    1.050 ( 0.186)   |    0.904 ( 0.150)   |    0.609 ( 0.197)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       266    |    1.101 ( 0.190)   |    0.807 ( 0.177)   |    0.606 ( 0.277)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 17 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=86, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_1.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=86, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=37, end=86,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_37.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_37.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_37.rpb
PROFFITPEAK info: 196 peaks in the peak location table
UB fit with 98 obs out of 104 (total:104,skipped:0) (94.23%)
   UB - matrix:
       0.059196    0.090171    0.108801   (  0.000087    0.000146    0.000029 )
      -0.050837   -0.117133    0.048887   (  0.000153    0.000256    0.000050 )
       0.110997   -0.101686    0.040354   (  0.000104    0.000173    0.000034 )
   M - matrix:
       0.018409    0.000006    0.008434   (  0.000030    0.000033    0.000014 )
       0.000006    0.032191   -0.000019   (  0.000033    0.000074    0.000023 )
       0.008434   -0.000019    0.015856   (  0.000014    0.000023    0.000008 )
    unit cell:
      13.056(14)   8.586(8) 14.068(12)       
      89.94(7)   119.58(10) 90.04(8)   
      V = 1372(2) 
UB fit with 98 obs out of 104 (total:104,skipped:0) (94.23%)
   UB - matrix:
       0.059196    0.090171    0.108801   (  0.000087    0.000146    0.000029 )
      -0.050837   -0.117133    0.048887   (  0.000153    0.000256    0.000050 )
       0.110997   -0.101686    0.040354   (  0.000104    0.000173    0.000034 )
   M - matrix:
       0.018409    0.000006    0.008434   (  0.000030    0.000033    0.000014 )
       0.000006    0.032191   -0.000019   (  0.000033    0.000074    0.000023 )
       0.008434   -0.000019    0.015856   (  0.000014    0.000023    0.000008 )
    unit cell:
      13.056(14)   8.586(8) 14.068(12)       
      89.94(7)   119.58(10) 90.04(8)   
      V = 1372(2) 
OTKP changes: 50 1 1 1 
   No constraint
   UB - matrix:
       0.058314    0.089744    0.108743   (  0.000054    0.000091    0.000018 )
      -0.051979   -0.117366    0.047768   (  0.000069    0.000116    0.000023 )
       0.109456   -0.103676    0.039898   (  0.000072    0.000121    0.000024 )
   M - matrix:
       0.018083   -0.000014    0.008225   (  0.000018    0.000020    0.000008 )
      -0.000014    0.032577    0.000016   (  0.000020    0.000041    0.000013 )
       0.008225    0.000016    0.015699   (  0.000008    0.000013    0.000005 )
   Constraint
   UB - matrix:
       0.058314    0.089744    0.108743   (  0.000054    0.000091    0.000018 )
      -0.051979   -0.117366    0.047768   (  0.000069    0.000116    0.000023 )
       0.109456   -0.103676    0.039898   (  0.000072    0.000121    0.000024 )
   M - matrix:
       0.018112    0.000000    0.008229   (  0.000034    0.000000    0.000009 )
       0.000000    0.032492    0.000000   (  0.000000    0.000120    0.000000 )
       0.008229    0.000000    0.015702   (  0.000009    0.000000    0.000005 )
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.127(8)   8.535(4) 14.089(6)       
      90.07(4)  119.22(5)  89.94(4)  
      V = 1378(1) 
    unit cell:
      13.113(16)   8.546(16) 14.084(6)       
      90.0       119.21(10)  90.0      
      V = 1378(3) 
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
   UB - matrix:
       0.058314    0.089744    0.108743   (  0.000054    0.000091    0.000018 )
      -0.051979   -0.117366    0.047768   (  0.000069    0.000116    0.000023 )
       0.109456   -0.103676    0.039898   (  0.000072    0.000121    0.000024 )
   M - matrix:
       0.018083   -0.000014    0.008225   (  0.000018    0.000020    0.000008 )
      -0.000014    0.032577    0.000016   (  0.000020    0.000041    0.000013 )
       0.008225    0.000016    0.015699   (  0.000008    0.000013    0.000005 )
    unit cell:
      13.127(8)   8.535(4) 14.089(6)       
      90.07(4)  119.22(5)  89.94(4)  
      V = 1378(1) 
OTKP changes: 50 1 1 1 
   No constraint
   UB - matrix:
       0.058313    0.089743    0.108743   (  0.000054    0.000091    0.000018 )
      -0.051981   -0.117365    0.047766   (  0.000069    0.000116    0.000023 )
       0.109454   -0.103679    0.039897   (  0.000072    0.000121    0.000024 )
   M - matrix:
       0.018083   -0.000014    0.008225   (  0.000018    0.000020    0.000008 )
      -0.000014    0.032578    0.000016   (  0.000020    0.000041    0.000013 )
       0.008225    0.000016    0.015698   (  0.000008    0.000013    0.000005 )
   Constraint
   UB - matrix:
       0.058313    0.089743    0.108743   (  0.000054    0.000091    0.000018 )
      -0.051981   -0.117365    0.047766   (  0.000069    0.000116    0.000023 )
       0.109454   -0.103679    0.039897   (  0.000072    0.000121    0.000024 )
   M - matrix:
       0.018112    0.000000    0.008229   (  0.000034    0.000000    0.000009 )
       0.000000    0.032491    0.000000   (  0.000000    0.000120    0.000000 )
       0.008229    0.000000    0.015701   (  0.000009    0.000000    0.000005 )
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.127(8)   8.535(4) 14.089(6)       
      90.07(4)  119.22(5)  89.94(4)  
      V = 1378(1) 
    unit cell:
      13.113(16)   8.546(16) 14.084(6)       
      90.0       119.21(10)  90.0      
      V = 1378(3) 
104 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_17"
Run 17 Omega scan: (-164.000 - -121.000,86 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.601)
HKL list info: 744 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058313    0.089743    0.108743   (  0.000054    0.000091    0.000018 )
      -0.051981   -0.117365    0.047766   (  0.000069    0.000116    0.000023 )
       0.109454   -0.103679    0.039897   (  0.000072    0.000121    0.000024 )
   M - matrix:
       0.018083   -0.000014    0.008225   (  0.000018    0.000020    0.000008 )
      -0.000014    0.032578    0.000016   (  0.000020    0.000041    0.000013 )
       0.008225    0.000016    0.015698   (  0.000008    0.000013    0.000005 )
   Constraint
   UB - matrix:
       0.058313    0.089743    0.108743   (  0.000054    0.000091    0.000018 )
      -0.051981   -0.117365    0.047766   (  0.000069    0.000116    0.000023 )
       0.109454   -0.103679    0.039897   (  0.000072    0.000121    0.000024 )
   M - matrix:
       0.018112    0.000000    0.008229   (  0.000034    0.000000    0.000009 )
       0.000000    0.032491    0.000000   (  0.000000    0.000120    0.000000 )
       0.008229    0.000000    0.015701   (  0.000009    0.000000    0.000005 )
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.127(8)   8.535(4) 14.089(6)       
      90.07(4)  119.22(5)  89.94(4)  
      V = 1378(1) 
    unit cell:
      13.113(16)   8.546(16) 14.084(6)       
      90.0       119.21(10)  90.0      
      V = 1378(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=86, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=86, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=37, end=86,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_37.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_37.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_37.rpb
11 of 163 peaks identified as outliers and rejected
152 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
152 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17.tabbin file
152 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_17.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.92- 1.59  |        15    |    1.074 ( 0.124)   |    0.863 ( 0.239)   |    0.681 ( 0.291)   |
  1.59- 1.44  |        15    |    0.970 ( 0.163)   |    0.743 ( 0.111)   |    0.625 ( 0.207)   |
  1.41- 1.31  |        15    |    1.116 ( 0.260)   |    0.733 ( 0.106)   |    0.502 ( 0.207)   |
  1.30- 1.20  |        15    |    1.051 ( 0.117)   |    0.760 ( 0.157)   |    0.639 ( 0.199)   |
  1.20- 1.13  |        15    |    1.068 ( 0.138)   |    0.841 ( 0.114)   |    0.658 ( 0.256)   |
  1.11- 1.02  |        15    |    1.028 ( 0.108)   |    0.942 ( 0.159)   |    0.570 ( 0.101)   |
  1.00- 0.97  |        15    |    1.202 ( 0.180)   |    1.131 ( 0.142)   |    0.614 ( 0.083)   |
  0.97- 0.92  |        15    |    1.136 ( 0.214)   |    1.077 ( 0.167)   |    0.604 ( 0.133)   |
  0.92- 0.88  |        15    |    1.143 ( 0.097)   |    1.185 ( 0.116)   |    0.810 ( 0.237)   |
  0.88- 0.83  |        17    |    1.095 ( 0.144)   |    1.042 ( 0.191)   |    0.984 ( 0.350)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.92- 0.83  |       152    |    1.088 ( 0.173)   |    0.933 ( 0.223)   |    0.673 ( 0.260)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
       0.058350    0.089600    0.108793   (  0.000015    0.000023    0.000004 )
      -0.051914   -0.117568    0.047824   (  0.000019    0.000031    0.000006 )
       0.109514   -0.103938    0.039916   (  0.000020    0.000031    0.000006 )
   M - matrix:
       0.018093   -0.000051    0.008237   (  0.000005    0.000005    0.000002 )
      -0.000051    0.032653   -0.000023   (  0.000005    0.000011    0.000003 )
       0.008237   -0.000023    0.015716   (  0.000002    0.000003    0.000001 )
    unit cell:
      13.125(2)    8.5254(12) 14.0829(15)       
      89.999(10) 119.239(14)  89.895(12)  
      V = 1375.1(3) 
OTKP changes: 152 1 1 1 
   No constraint
   UB - matrix:
       0.058424    0.089610    0.108849   (  0.000012    0.000020    0.000004 )
      -0.051974   -0.117572    0.047772   (  0.000018    0.000028    0.000005 )
       0.109467   -0.103905    0.039861   (  0.000022    0.000035    0.000007 )
   M - matrix:
       0.018098   -0.000028    0.008240   (  0.000005    0.000005    0.000002 )
      -0.000028    0.032649   -0.000004   (  0.000005    0.000010    0.000003 )
       0.008240   -0.000004    0.015719   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.058424    0.089610    0.108849   (  0.000012    0.000020    0.000004 )
      -0.051974   -0.117572    0.047772   (  0.000018    0.000028    0.000005 )
       0.109467   -0.103905    0.039861   (  0.000022    0.000035    0.000007 )
   M - matrix:
       0.018082    0.000000    0.008246   (  0.000010    0.000000    0.000002 )
       0.000000    0.032642    0.000000   (  0.000000    0.000028    0.000000 )
       0.008246    0.000000    0.015722   (  0.000002    0.000000    0.000001 )
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
    unit cell:
      13.124(2)   8.5260(12) 14.0825(14)       
      90.024(9) 119.244(13)  89.930(12)  
      V = 1375.0(3) 
    unit cell:
      13.131(5)   8.525(4) 14.0823(16)       
      90.0      119.28(3)  90.0        
      V = 1375.0(8) 

*** 3D peak analysis started - run 17 (2nd cycle) ***
Run 17 Omega scan: (-164.000 - -121.000,86 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.603)
HKL list info: 751 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058424    0.089610    0.108849   (  0.000012    0.000020    0.000004 )
      -0.051974   -0.117572    0.047772   (  0.000018    0.000028    0.000005 )
       0.109467   -0.103905    0.039861   (  0.000022    0.000035    0.000007 )
   M - matrix:
       0.018098   -0.000028    0.008240   (  0.000005    0.000005    0.000002 )
      -0.000028    0.032649   -0.000004   (  0.000005    0.000010    0.000003 )
       0.008240   -0.000004    0.015719   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.058424    0.089610    0.108849   (  0.000012    0.000020    0.000004 )
      -0.051974   -0.117572    0.047772   (  0.000018    0.000028    0.000005 )
       0.109467   -0.103905    0.039861   (  0.000022    0.000035    0.000007 )
   M - matrix:
       0.018082    0.000000    0.008246   (  0.000010    0.000000    0.000002 )
       0.000000    0.032642    0.000000   (  0.000000    0.000028    0.000000 )
       0.008246    0.000000    0.015722   (  0.000002    0.000000    0.000001 )
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
    unit cell:
      13.124(2)   8.5260(12) 14.0825(14)       
      90.024(9) 119.244(13)  89.930(12)  
      V = 1375.0(3) 
    unit cell:
      13.131(5)   8.525(4) 14.0823(16)       
      90.0      119.28(3)  90.0        
      V = 1375.0(8) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=86, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=86, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=37, end=86,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_37.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_37.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_37.rpb
8 of 161 peaks identified as outliers and rejected
153 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
153 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17.tabbin file
153 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_17.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.92- 1.59  |        15    |    1.024 ( 0.114)   |    0.800 ( 0.195)   |    0.737 ( 0.268)   |
  1.59- 1.41  |        15    |    0.983 ( 0.137)   |    0.750 ( 0.121)   |    0.629 ( 0.210)   |
  1.41- 1.30  |        15    |    1.187 ( 0.307)   |    0.742 ( 0.124)   |    0.538 ( 0.214)   |
  1.30- 1.20  |        15    |    1.019 ( 0.122)   |    0.750 ( 0.161)   |    0.619 ( 0.181)   |
  1.18- 1.11  |        15    |    1.083 ( 0.148)   |    0.858 ( 0.126)   |    0.579 ( 0.144)   |
  1.11- 1.00  |        15    |    1.045 ( 0.098)   |    0.986 ( 0.145)   |    0.609 ( 0.126)   |
  1.00- 0.97  |        15    |    1.176 ( 0.197)   |    1.142 ( 0.165)   |    0.624 ( 0.098)   |
  0.97- 0.92  |        15    |    1.105 ( 0.139)   |    1.062 ( 0.166)   |    0.698 ( 0.172)   |
  0.92- 0.88  |        15    |    1.132 ( 0.126)   |    1.256 ( 0.137)   |    0.788 ( 0.214)   |
  0.88- 0.83  |        18    |    1.101 ( 0.133)   |    1.098 ( 0.238)   |    1.027 ( 0.310)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.92- 0.83  |       153    |    1.086 ( 0.174)   |    0.947 ( 0.242)   |    0.691 ( 0.250)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.3  |       353    |    1.105 ( 0.167)   |    0.969 ( 0.233)   |    0.699 ( 0.272)   |
 10.3-13.0  |       353    |    1.108 ( 0.174)   |    0.969 ( 0.226)   |    0.691 ( 0.268)   |
 13.0-16.4  |       353    |    1.112 ( 0.175)   |    0.961 ( 0.227)   |    0.692 ( 0.305)   |
 16.4-19.6  |       353    |    1.105 ( 0.183)   |    0.966 ( 0.235)   |    0.708 ( 0.351)   |
 19.6-22.1  |       353    |    1.116 ( 0.180)   |    0.909 ( 0.223)   |    0.665 ( 0.279)   |
 22.1-24.5  |       353    |    1.124 ( 0.200)   |    0.918 ( 0.223)   |    0.660 ( 0.268)   |
 24.5-27.8  |       353    |    1.127 ( 0.183)   |    0.907 ( 0.203)   |    0.640 ( 0.268)   |
 27.8-32.2  |       353    |    1.142 ( 0.215)   |    0.882 ( 0.214)   |    0.660 ( 0.245)   |
 32.2-35.1  |       353    |    1.125 ( 0.212)   |    0.833 ( 0.212)   |    0.623 ( 0.221)   |
 35.1-44.0  |       355    |    1.139 ( 0.223)   |    0.800 ( 0.196)   |    0.575 ( 0.185)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      3532    |    1.120 ( 0.192)   |    0.911 ( 0.226)   |    0.661 ( 0.272)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0010 b=0.98
 e2 dimension: a=-0.0059 b=1.13
 e3 dimension: a=-0.0053 b=1.12

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_16"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_17"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        57 lp-corr:       102
Maximum peak integral for reflections I/sig<=    100 - raw:      9334 lp-corr:     11777
Maximum peak integral for reflections I/sig<=  10000 - raw:    181870 lp-corr:     41401
PROFFITPEAK - Finished at Mon Feb 19 09:46:03 2024
PROFFITMAIN - Started at Mon Feb 19 09:46:03 2024
OTKP changes: 3521 5 9 8 
OTKP changes: 3521 5 9 8 
OTKP changes: 3521 5 9 8 
   No constraint
   UB - matrix:
       0.058608    0.090012    0.108881   (  0.000005    0.000007    0.000004 )
      -0.051886   -0.117716    0.048162   (  0.000004    0.000007    0.000004 )
       0.109814   -0.103720    0.040006   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018186   -0.000007    0.008276   (  0.000001    0.000001    0.000001 )
      -0.000007    0.032717   -0.000018   (  0.000001    0.000003    0.000001 )
       0.008276   -0.000018    0.015775   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.058608    0.090012    0.108881   (  0.000005    0.000007    0.000004 )
      -0.051886   -0.117716    0.048162   (  0.000004    0.000007    0.000004 )
       0.109814   -0.103720    0.040006   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018183    0.000000    0.008271   (  0.000001    0.000000    0.000001 )
       0.000000    0.032737    0.000000   (  0.000000    0.000002    0.000000 )
       0.008271    0.000000    0.015759   (  0.000001    0.000000    0.000001 )
UB fit with 3532 obs out of 3532 (total:3532,skipped:0) (100.00%)
    unit cell:
      13.0929(6)   8.5171(3) 14.0579(5)       
      89.956(3)  119.248(4)  90.008(3)  
      V = 1367.79(9) 
    unit cell:
      13.0930(5)   8.5136(2) 14.0636(5)       
      90.0       119.248(5)  90.0       
      V = 1367.79(8) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed
Run 12 has been already processed
Run 13 has been already processed
Run 14 has been already processed
Run 15 has been already processed

*** 3D integration started - run 16 (iprocessrunproffitmain) ***

Discarded reflections (start of 16, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
UB fit with 266 obs out of 266 (total:266,skipped:0) (100.00%)
   UB - matrix:
       0.058653    0.089861    0.108866   (  0.000018    0.000034    0.000016 )
      -0.051615   -0.117558    0.048395   (  0.000027    0.000052    0.000025 )
       0.109909   -0.103162    0.039856   (  0.000018    0.000034    0.000017 )
   M - matrix:
       0.018184   -0.000000    0.008268   (  0.000005    0.000006    0.000003 )
      -0.000000    0.032537   -0.000018   (  0.000006    0.000015    0.000006 )
       0.008268   -0.000018    0.015782   (  0.000003    0.000006    0.000005 )
    unit cell:
      13.089(3)    8.5406(18) 14.050(3)        
      89.948(17) 119.21(2)    90.026(17) 
      V = 1370.8(5) 
OTKP changes: 266 1 1 1 
OTKP changes: 266 1 1 1 
OTKP changes: 266 1 1 1 
   No constraint
   UB - matrix:
       0.058216    0.089809    0.108497   (  0.000010    0.000019    0.000009 )
      -0.051608   -0.117635    0.047986   (  0.000010    0.000020    0.000009 )
       0.109587   -0.103304    0.039830   (  0.000011    0.000022    0.000010 )
   M - matrix:
       0.018062   -0.000022    0.008205   (  0.000003    0.000003    0.000002 )
      -0.000022    0.032575   -0.000015   (  0.000003    0.000007    0.000003 )
       0.008205   -0.000015    0.015661   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058216    0.089809    0.108497   (  0.000010    0.000019    0.000009 )
      -0.051608   -0.117635    0.047986   (  0.000010    0.000020    0.000009 )
       0.109587   -0.103304    0.039830   (  0.000011    0.000022    0.000010 )
   M - matrix:
       0.018069    0.000000    0.008216   (  0.000003    0.000000    0.000003 )
       0.000000    0.032635    0.000000   (  0.000000    0.000011    0.000000 )
       0.008216    0.000000    0.015667   (  0.000003    0.000000    0.000002 )
UB fit with 266 obs out of 266 (total:266,skipped:0) (100.00%)
    unit cell:
      13.1316(14)   8.5356(8) 14.1023(13)       
      89.984(8)   119.198(10) 89.964(8)   
      V = 1379.8(2) 
    unit cell:
      13.1373(16)   8.5307(15) 14.1084(17)       
      90.0        119.229(17)  90.0        
      V = 1379.8(3) 
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.713)
HKL list info: 934 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058216    0.089809    0.108497   (  0.000010    0.000019    0.000009 )
      -0.051608   -0.117635    0.047986   (  0.000010    0.000020    0.000009 )
       0.109587   -0.103304    0.039830   (  0.000011    0.000022    0.000010 )
   M - matrix:
       0.018062   -0.000022    0.008205   (  0.000003    0.000003    0.000002 )
      -0.000022    0.032575   -0.000015   (  0.000003    0.000007    0.000003 )
       0.008205   -0.000015    0.015661   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058216    0.089809    0.108497   (  0.000010    0.000019    0.000009 )
      -0.051608   -0.117635    0.047986   (  0.000010    0.000020    0.000009 )
       0.109587   -0.103304    0.039830   (  0.000011    0.000022    0.000010 )
   M - matrix:
       0.018069    0.000000    0.008216   (  0.000003    0.000000    0.000003 )
       0.000000    0.032635    0.000000   (  0.000000    0.000011    0.000000 )
       0.008216    0.000000    0.015667   (  0.000003    0.000000    0.000002 )
UB fit with 266 obs out of 266 (total:266,skipped:0) (100.00%)
    unit cell:
      13.1316(14)   8.5356(8) 14.1023(13)       
      89.984(8)   119.198(10) 89.964(8)   
      V = 1379.8(2) 
    unit cell:
      13.1373(16)   8.5307(15) 14.1084(17)       
      90.0        119.229(17)  90.0        
      V = 1379.8(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 266 obs out of 266 (total:266,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 16) *******
   No constraint
   UB - matrix:
       0.058216    0.089809    0.108497   (  0.000010    0.000019    0.000009 )
      -0.051608   -0.117635    0.047986   (  0.000010    0.000020    0.000009 )
       0.109587   -0.103304    0.039830   (  0.000011    0.000022    0.000010 )
   M - matrix:
       0.018062   -0.000022    0.008205   (  0.000003    0.000003    0.000002 )
      -0.000022    0.032575   -0.000015   (  0.000003    0.000007    0.000003 )
       0.008205   -0.000015    0.015661   (  0.000002    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.058216    0.089809    0.108497   (  0.000010    0.000019    0.000009 )
      -0.051608   -0.117635    0.047986   (  0.000010    0.000020    0.000009 )
       0.109587   -0.103304    0.039830   (  0.000011    0.000022    0.000010 )
   M - matrix:
       0.018069    0.000000    0.008216   (  0.000003    0.000000    0.000003 )
       0.000000    0.032635    0.000000   (  0.000000    0.000011    0.000000 )
       0.008216    0.000000    0.015667   (  0.000003    0.000000    0.000002 )
UB fit with 266 obs out of 266 (total:266,skipped:0) (100.00%)
    unit cell:
      13.1316(14)   8.5356(8) 14.1023(13)       
      89.984(8)   119.198(10) 89.964(8)   
      V = 1379.8(2) 
    unit cell:
      13.1373(16)   8.5307(15) 14.1084(17)       
      90.0        119.229(17)  90.0        
      V = 1379.8(3) 
*** End best per run unit cell (run 16) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -46.98 ka=    -75.32 ph=   -116.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_16_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_16_155.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 16: 5 0
Discarded reflections (end of 16, iprocessrunproffitmain):
 5 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 16 ***


*** 3D integration started - run 17 (iprocessrunproffitmain) ***

Discarded reflections (start of 17, iprocessrunproffitmain):
 5 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
UB fit with 153 obs out of 153 (total:153,skipped:0) (100.00%)
   UB - matrix:
       0.058729    0.089679    0.108858   (  0.000022    0.000036    0.000007 )
      -0.051495   -0.117633    0.048192   (  0.000046    0.000074    0.000014 )
       0.109969   -0.103361    0.040010   (  0.000026    0.000042    0.000008 )
   M - matrix:
       0.018194   -0.000042    0.008311   (  0.000008    0.000009    0.000004 )
      -0.000042    0.032563   -0.000042   (  0.000009    0.000020    0.000006 )
       0.008311   -0.000042    0.015773   (  0.000004    0.000006    0.000002 )
    unit cell:
      13.107(4)   8.537(2) 14.077(3)       
      89.93(2)  119.38(3)  89.95(2)  
      V = 1372.6(6) 
OTKP changes: 153 1 1 1 
   No constraint
   UB - matrix:
       0.058420    0.089626    0.108856   (  0.000013    0.000021    0.000004 )
      -0.051947   -0.117638    0.047791   (  0.000016    0.000026    0.000005 )
       0.109495   -0.103867    0.039863   (  0.000022    0.000035    0.000007 )
   M - matrix:
       0.018101   -0.000026    0.008242   (  0.000005    0.000005    0.000002 )
      -0.000026    0.032660   -0.000006   (  0.000005    0.000010    0.000003 )
       0.008242   -0.000006    0.015723   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.058420    0.089626    0.108856   (  0.000013    0.000021    0.000004 )
      -0.051947   -0.117638    0.047791   (  0.000016    0.000026    0.000005 )
       0.109495   -0.103867    0.039863   (  0.000022    0.000035    0.000007 )
   M - matrix:
       0.018092    0.000000    0.008247   (  0.000010    0.000000    0.000002 )
       0.000000    0.032671    0.000000   (  0.000000    0.000029    0.000000 )
       0.008247    0.000000    0.015724   (  0.000002    0.000000    0.000001 )
UB fit with 153 obs out of 153 (total:153,skipped:0) (100.00%)
    unit cell:
      13.123(2)   8.5246(11) 14.0809(14)       
      90.016(9) 119.245(13)  89.939(12)  
      V = 1374.5(3) 
    unit cell:
      13.129(5)   8.522(4) 14.0824(16)       
      90.0      119.27(3)  90.0        
      V = 1374.5(8) 
Run 17 Omega scan: (-164.000 - -121.000,86 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.601)
HKL list info: 716 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058420    0.089626    0.108856   (  0.000013    0.000021    0.000004 )
      -0.051947   -0.117638    0.047791   (  0.000016    0.000026    0.000005 )
       0.109495   -0.103867    0.039863   (  0.000022    0.000035    0.000007 )
   M - matrix:
       0.018101   -0.000026    0.008242   (  0.000005    0.000005    0.000002 )
      -0.000026    0.032660   -0.000006   (  0.000005    0.000010    0.000003 )
       0.008242   -0.000006    0.015723   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.058420    0.089626    0.108856   (  0.000013    0.000021    0.000004 )
      -0.051947   -0.117638    0.047791   (  0.000016    0.000026    0.000005 )
       0.109495   -0.103867    0.039863   (  0.000022    0.000035    0.000007 )
   M - matrix:
       0.018092    0.000000    0.008247   (  0.000010    0.000000    0.000002 )
       0.000000    0.032671    0.000000   (  0.000000    0.000029    0.000000 )
       0.008247    0.000000    0.015724   (  0.000002    0.000000    0.000001 )
UB fit with 153 obs out of 153 (total:153,skipped:0) (100.00%)
    unit cell:
      13.123(2)   8.5246(11) 14.0809(14)       
      90.016(9) 119.245(13)  89.939(12)  
      V = 1374.5(3) 
    unit cell:
      13.129(5)   8.522(4) 14.0824(16)       
      90.0      119.27(3)  90.0        
      V = 1374.5(8) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 153 obs out of 153 (total:153,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 17) *******
   No constraint
   UB - matrix:
       0.134538   -0.000189    0.061262   (  0.000023    0.000037    0.000007 )
       0.000007    0.180722    0.000029   (  0.000015    0.000024    0.000004 )
      -0.000005   -0.000002    0.109404   (  0.000012    0.000020    0.000004 )
   M - matrix:
       0.018101   -0.000024    0.008242   (  0.000006    0.000006    0.000002 )
      -0.000024    0.032661   -0.000007   (  0.000006    0.000009    0.000003 )
       0.008242   -0.000007    0.015722   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.134538   -0.000189    0.061262   (  0.000023    0.000037    0.000007 )
       0.000007    0.180722    0.000029   (  0.000015    0.000024    0.000004 )
      -0.000005   -0.000002    0.109404   (  0.000012    0.000020    0.000004 )
   M - matrix:
       0.018092    0.000000    0.008247   (  0.000010    0.000000    0.000002 )
       0.000000    0.032669    0.000000   (  0.000000    0.000029    0.000000 )
       0.008247    0.000000    0.015724   (  0.000002    0.000000    0.000001 )
UB fit with 153 obs out of 153 (total:153,skipped:0) (100.00%)
    unit cell:
      13.1234(19)   8.5245(11) 14.0810(9)       
      90.013(8)   119.245(10)  89.944(12) 
      V = 1374.5(3) 
    unit cell:
      13.129(5)   8.522(4) 14.0823(16)       
      90.0      119.27(3)  90.0        
      V = 1374.5(8) 
*** End best per run unit cell (run 17) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=    -75.32 ph=   -116.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=86, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=86, width=0.500
  - Required frames: #=50, start=51, end=100,
  - Adjusted required frames (end): #=50, start=37, end=86,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_37.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_37.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_37.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 17: 10 0
Discarded reflections (end of 17, iprocessrunproffitmain):
 15 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 17 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058499    0.089951    0.108919   (  0.000007    0.000010    0.000006 )
      -0.051980   -0.117987    0.047971   (  0.000005    0.000008    0.000005 )
       0.109776   -0.103739    0.040022   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.018175    0.000007    0.008272   (  0.000002    0.000002    0.000001 )
       0.000007    0.032774   -0.000014   (  0.000002    0.000003    0.000002 )
       0.008272   -0.000014    0.015766   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
       0.058499    0.089951    0.108919   (  0.000007    0.000010    0.000006 )
      -0.051980   -0.117987    0.047971   (  0.000005    0.000008    0.000005 )
       0.109776   -0.103739    0.040022   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.018178    0.000000    0.008267   (  0.000002    0.000000    0.000001 )
       0.000000    0.032808    0.000000   (  0.000000    0.000003    0.000000 )
       0.008267    0.000000    0.015747   (  0.000001    0.000000    0.000001 )
UB fit with 3532 obs out of 3532 (total:3532,skipped:0) (100.00%)
    unit cell:
      13.0974(7)   8.5097(4) 14.0623(7)       
      89.949(4)  119.251(5)  90.039(4)  
      V = 1367.46(12) 
    unit cell:
      13.0962(9)   8.5053(4) 14.0709(10)       
      90.0       119.251(9)  90.0        
      V = 1367.46(15) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 15 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 237 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_12.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_15.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_16.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_17.rrpprof
10590 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:46:05 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.713)
Run 17 Omega scan: (-164.000 - -121.000,86 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.601)
54 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=177036.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7931.1592
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=410.92
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     3226    5486    5799    5924    6053    6623    7559    8881   10135   10478   10536
Percent     30.6    52.1    55.0    56.2    57.5    62.9    71.7    84.3    96.2    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10        10590    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall        10590    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    103576          1053        242338.64          68.55     100.00
    103568-     36723          1053         65068.49          34.02     100.00
     36667-     11998          1053         22874.69          20.01     100.00
     11986-      2495          1053          6388.80          10.03     100.00
      2486-       137          1053           780.10           2.65      37.80
       136-        66          1053            84.91           0.51       0.19
        66-       -24          1053            45.24           0.33       0.00
       -24-       -61          1053           -48.74          -0.42       0.00
       -61-       -76          1053           -68.66          -0.49       0.00
       -76-      -611          1059          -126.29          -1.00       0.00
------------------------------------------------------------------------------------
   1920016-      -611         10536         33714.44          13.41      43.77
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.64          1053         83040.71          31.17       44.92
      1.64-      1.41          1053         51168.92          17.76       44.63
      1.41-      1.29          1053         48793.22          14.11       40.93
      1.29-      1.20          1053         37911.03          13.23       45.96
      1.20-      1.13          1053         28754.06          10.47       43.11
      1.13-      1.05          1053         22103.40           9.24       44.82
      1.05-      0.97          1053         19524.21           8.55       40.17
      0.97-      0.91          1053         21131.26          10.67       47.77
      0.91-      0.86          1053         12640.95           8.38       40.84
      0.86-      0.79          1059         12199.20          10.54       44.57
------------------------------------------------------------------------------------
     12.27-      0.79         10536         33714.44          13.41       43.77
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:46:06 2024
Sorting 10536 observations
976 unique observations with >     7.00 F2/sig(F2)
10536 observations in 17 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11       0     201    1572
   12       0      68    1641
   13       0     142    1784
   14       1      78    1862
   15       1      78    1940
   16       1     203    2143
   17       1      84    2227
Total number of frames 2227
Maximum number of 976 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
10536 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      67     176
    4       0      51     228
    5       0      26     255
    6       0      26     282
    7       0      50     333
    8       0      31     365
    9       0      31     397
   10       0      65     463
   11       0      67     531
   12       0      22     554
   13       0      47     602
   14       0      26     629
   15       0      26     656
   16       0      67     724
   17       0      28     753
Total number of frames 753
4071 observations >     7.00 F2/sig(F2)
4071 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      27     748
Total number of frames 748
Frame #115 of 748 skipped from refinement
Frame #154 of 748 skipped from refinement
Frame #168 of 748 skipped from refinement
Frame #194 of 748 skipped from refinement
Frame #499 of 748 skipped from refinement
Frame #558 of 748 skipped from refinement
Frame #579 of 748 skipped from refinement
Frame #684 of 748 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.0 (Out of 4071 removed 153 = 3918, unique = 978)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
3918 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      27     748
Total number of frames 748
Frame #31 of 748 skipped from refinement
Frame #115 of 748 skipped from refinement
Frame #154 of 748 skipped from refinement
Frame #168 of 748 skipped from refinement
Frame #194 of 748 skipped from refinement
Frame #499 of 748 skipped from refinement
Frame #558 of 748 skipped from refinement
Frame #561 of 748 skipped from refinement
Frame #579 of 748 skipped from refinement
Frame #583 of 748 skipped from refinement
Frame #684 of 748 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
978 unique data precomputed (should be 978)
978 unique data with 3918 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.0 (Out of 3918 removed 0 = 3918, unique = 978)
978 unique data precomputed (should be 978)
978 unique data with 3918 observations
RMS deviation of equivalent data = 0.04599
Rint = 0.04089
1 observations identified as outliers and rejected
3125 observations used for refinement and 792 observations used for validation
 Test data:	Rint=   0.04161,  wR=   0.04856
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03959,  wR=   0.04420,  Acormin=0.974,  Acormax=1.020, Acor_av=1.003
 Test data:	Rint=   0.04011,  wR=   0.04729
 F test:    Probability=0.787, F=     1.068
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03795,  wR=   0.04275,  Acormin=0.955,  Acormax=1.045, Acor_av=0.997
 Test data:	Rint=   0.03721,  wR=   0.04460
 F test:    Probability=0.995, F=     1.234
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03876,  wR=   0.04312,  Acormin=0.954,  Acormax=1.032, Acor_av=1.001
 Test data:	Rint=   0.03928,  wR=   0.04701
 F test:    Probability=0.000, F=     0.888
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03711,  wR=   0.04153,  Acormin=0.944,  Acormax=1.051, Acor_av=0.994
 Test data:	Rint=   0.03646,  wR=   0.04424
 F test:    Probability=0.620, F=     1.026
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03494,  wR=   0.03959,  Acormin=0.928,  Acormax=1.078, Acor_av=0.991
 Test data:	Rint=   0.03435,  wR=   0.04232
 F test:    Probability=0.944, F=     1.141
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03710,  wR=   0.04160,  Acormin=0.942,  Acormax=1.040, Acor_av=1.001
 Test data:	Rint=   0.03854,  wR=   0.04662
 F test:    Probability=0.000, F=     0.902
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03523,  wR=   0.03970,  Acormin=0.921,  Acormax=1.057, Acor_av=0.993
 Test data:	Rint=   0.03545,  wR=   0.04350
 F test:    Probability=0.759, F=     1.060
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03373,  wR=   0.03826,  Acormin=0.924,  Acormax=1.078, Acor_av=0.993
 Test data:	Rint=   0.03414,  wR=   0.04233
 F test:    Probability=0.927, F=     1.129
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03302,  wR=   0.03767,  Acormin=0.922,  Acormax=1.088, Acor_av=0.993
 Test data:	Rint=   0.03301,  wR=   0.04126
 F test:    Probability=0.978, F=     1.184
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03383,  wR=   0.03800,  Acormin=0.899,  Acormax=1.059, Acor_av=0.991
 Test data:	Rint=   0.03516,  wR=   0.04246
 F test:    Probability=0.000, F=     0.888
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03338,  wR=   0.03754,  Acormin=0.897,  Acormax=1.078, Acor_av=0.991
 Test data:	Rint=   0.03461,  wR=   0.04194
 F test:    Probability=0.000, F=     0.912
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03203,  wR=   0.03635,  Acormin=0.909,  Acormax=1.090, Acor_av=0.994
 Test data:	Rint=   0.03345,  wR=   0.04132
 F test:    Probability=0.000, F=     0.963
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.03119,  wR=   0.03574,  Acormin=0.902,  Acormax=1.121, Acor_av=0.994
 Test data:	Rint=   0.03249,  wR=   0.04051
 F test:    Probability=0.500, F=     1.000
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.03004,  wR=   0.03496,  Acormin=0.893,  Acormax=1.126, Acor_av=0.994
 Test data:	Rint=   0.03291,  wR=   0.04072
 F test:    Probability=0.000, F=     0.947

Final absorption model (ne=6, no=5):
   Rint=   0.03301, Acormin=0.922, Acormax=1.088, Acor_av=0.993

Combined refinement in use
Rint:    0.04234
There are 737 active scales (one needs to be fixed)
Refinement control: frame scale #730 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 6, max odd order: 5 (48 parameters)
Refinement control: 784 pars with 307720 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04599
Using Levenberg-Marquardt:    0.00010
New wR=   0.02755
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02181
Rint for all data:        0.04234 with corrections    0.02333
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02755
Using Levenberg-Marquardt:    0.00001
New wR=   0.02696
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02107
Rint for all data:        0.04234 with corrections    0.02260
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02696
Using Levenberg-Marquardt:    0.00000
New wR=   0.02677
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02088
Rint for all data:        0.04234 with corrections    0.02240
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02677
Using Levenberg-Marquardt:    0.00000
New wR=   0.02671
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02082
Rint for all data:        0.04234 with corrections    0.02234
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02671
Using Levenberg-Marquardt:    0.00000
New wR=   0.02669
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02081
Rint for all data:        0.04234 with corrections    0.02233
Final wR=   0.02669
Final frame scales: Min=  0.8852 Max=  1.0922
Final absorption correction factors: Amin=  0.9322 Amax=  1.0547
PROFFIT INFO: Inet (after scale3 abspack): min=-571.1596 max=1909537.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=16.0332 max=8210.6396

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/17 frame:1/204
10536 reflections read from tmp file
483 reflections are rejected (68 as outliers, 415 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    688    623    476    298    168     95     67     61     62

Initial Chi^2=   0.32102
Cycle 1, Chi^2=   0.94868
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.04170*<F2>)^2
Cycle 2, Chi^2=   0.99758
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(0.03550*<F2>)^2
Cycle 3, Chi^2=   0.99966
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03319*<F2>)^2
Cycle 4, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03213*<F2>)^2
Cycle 5, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03164*<F2>)^2
Cycle 6, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03140*<F2>)^2
Cycle 7, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03129*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(0.03129*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1909537-    103182          1053        241818.05          29.96     100.00
    103161-     36610          1053         64952.38          26.67     100.00
     36567-     12018          1053         22880.16          21.43     100.00
     12018-      2521          1053          6394.21          13.34     100.00
      2519-       135          1053           779.27           3.88      49.57
       135-        66          1053            85.22           0.73       0.28
        66-       -23          1053            45.08           0.46       0.00
       -23-       -61          1053           -48.43          -0.50       0.00
       -61-       -76          1053           -68.38          -0.56       0.00
       -76-      -571          1059          -125.98          -0.94       0.00
------------------------------------------------------------------------------------
   1909537-      -571         10536         33651.91           9.44      44.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.64          1053         82976.19          12.07       45.39
      1.64-      1.41          1053         51199.97          11.09       45.11
      1.41-      1.29          1053         48630.90           9.11       41.50
      1.29-      1.20          1053         37871.04          10.16       47.96
      1.20-      1.13          1053         28661.30           8.80       44.54
      1.13-      1.05          1053         22181.52           8.55       46.82
      1.05-      0.97          1053         19348.01           7.89       41.79
      0.97-      0.91          1053         21020.10           9.55       48.81
      0.91-      0.86          1053         12657.62           7.87       41.98
      0.86-      0.79          1059         12095.27           9.34       45.70
------------------------------------------------------------------------------------
     12.27-      0.79         10536         33651.91           9.44       44.96
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.64          1053         82976.19          12.07       45.39
     12.27-      1.41          2106         67088.08          11.58       45.25
     12.27-      1.29          3159         60935.69          10.76       44.00
     12.27-      1.20          4212         55169.52          10.61       44.99
     12.27-      1.13          5265         49867.88          10.25       44.90
     12.27-      1.05          6318         45253.49           9.96       45.22
     12.27-      0.97          7371         41552.70           9.67       44.73
     12.27-      0.91          8424         38986.13           9.65       45.24
     12.27-      0.86          9477         36060.74           9.45       44.88
     12.27-      0.79         10536         33651.91           9.44       44.96
------------------------------------------------------------------------------------
     12.27-      0.79         10536         33651.91           9.44       44.96
 
Scale applied to data: s=0.523687 (maximum obs:1909537.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.023; Rsigma      0.037:  data 10536  -> merged 2956
With outlier rejection (X-ray)...
Rint      0.022; Rsigma      0.037:  data 10434  -> merged 2956
Rejected total: 102, method kkm 97, method Blessing 5

Completeness
direct cell (a, b, c) = (13.096, 8.505, 14.071), (alpha, beta, gamma) = (90.000, 119.251, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.790739, 12.276725


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.08 -    1.86      259      263     2.46    98.48      638
   1.86 -    1.45      260      263     4.50    98.86     1170
   1.45 -    1.26      263      263     6.18   100.00     1625
   1.26 -    1.15      263      263     5.65   100.00     1485
   1.15 -    1.06      263      263     4.69   100.00     1233
   1.06 -    1.00      263      263     2.93   100.00      771
   1.00 -    0.95      260      263     2.82    98.86      732
   0.95 -    0.90      259      263     3.14    98.48      813
   0.90 -    0.87      263      263     2.95   100.00      777
   0.87 -    0.84      263      263     2.53   100.00      665
 ---------------------------------------------------------------
  14.08 -    0.84     2616     2630     3.79    99.47     9909
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:46:07 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.097383   8.509720  14.062285  89.9494 119.2511  90.0390 

   10434 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.41



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5205   5234   5235   5195   7837   6973   6969  10434


N (int>3sigma) =      0   2253   2253      0   2176   2253   3096   3130   4649


Mean intensity =    0.0   18.5   18.4   -0.0   15.5   12.3   17.4   18.0   17.7


Mean int/sigma =    0.0    9.4    9.3   -0.1    8.8    6.2    9.4    9.5    9.4

Lattice type: C chosen          Volume:      1367.46

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.812   12.987   99.06  101.47  113.97 

Niggli form:     a.a =    60.951      b.b =    61.027      c.c =   168.672
                 b.c =   -15.976      a.c =   -20.164      a.b =   -24.782 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.086    MONOCLINIC C-lattice R(int) = 0.021 [  3722] Vol =   1367.5
Cell:   13.097   8.510  13.758   89.99  116.91   89.96    Volume:      1367.46
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.019 [  2790] Vol =    683.7
Cell:    7.807   7.812  12.987   99.06  101.47  113.97    Volume:       683.73
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5195   5180   5235   5205   7805   6973   6963  10434


N (int>3sigma) =      0   2176   2176      0   2253   2176   3096   3134   4649


Mean intensity =    0.0   15.5   15.6   -0.0   18.5   10.3   17.4   16.8   17.7


Mean int/sigma =    0.0    8.8    8.8   -0.1    9.4    5.8    9.4    9.5    9.4


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.008 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       122   215
 N I>3s  107     4
 <I>    35.9   0.0
 <I/s>  18.6   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.020     2901        13.097 8.510 13.758  89.99 116.91 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.020     2901        22.889 8.510 13.097  89.96 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     2985        13.758 8.510 22.889  90.01 149.32 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.021     3603        13.097 8.510 13.758  89.99 116.91 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.021     3603        22.889 8.510 13.097  89.96 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.021     3722        13.758 8.510 22.889  90.01 149.32 90.01

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.097383   8.509720  13.758469  89.9854 116.9056  89.9610
ZERR    4.00   0.000675   0.000443   0.000383   0.0083   0.0031   0.0042
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1904597-    89258     1215     1213      295    4.1    222385.45    29.71    0.017    0.017
     89223-    30598     1079     1071      295    3.6     54961.76    25.92    0.027    0.029
     30512-    10193     1004      984      295    3.3     19244.19    20.39    0.039    0.040
     10187-     1749     1071     1036      295    3.5      5130.75    12.07    0.073    0.075
      1729-       83      905      875      295    3.0       509.95     2.84    0.230    0.260
        83-       24      913      908      295    3.1        48.18     0.42    0.773    1.370
        24-       -1     1161     1160      295    3.9         9.70     0.08    0.979    6.807
        -1-      -26     1156     1155      295    3.9       -13.36    -0.11    0.952    5.080
       -26-      -61     1140     1140      295    3.9       -41.91    -0.36    0.722    1.442
       -61-     -571      892      892      301    3.0       -91.71    -0.67    0.490    0.586
-------------------------------------------------------------------------------------------
   1904597-     -571    10536    10434     2956    3.5     33853.32     9.41    0.022    0.023
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.76      757      743      295             2.5     88726.32    12.66    0.014    0.014     0.033
1.76-1.39     1523     1513      295             5.1     58270.93    10.94    0.019    0.021     0.035
1.39-1.21     1788     1776      295             6.0     40031.21     9.46    0.022    0.026     0.037
1.21-1.10     1604     1592      295             5.4     28192.45     8.64    0.026    0.028     0.040
1.10-1.02     1031     1019      295             3.5     23113.07     8.74    0.027    0.029     0.042
1.02-0.96      872      862      295             2.9     19404.32     8.15    0.027    0.030     0.043
0.96-0.91      883      877      295             3.0     20314.03     9.36    0.025    0.026     0.042
0.91-0.87      890      879      295             3.0     12833.80     7.71    0.029    0.031     0.045
0.87-0.83      743      730      295             2.5     12484.91     9.32    0.030    0.031     0.043
0.83-0.79      445      443      301             1.5     10544.30     8.93    0.037    0.039     0.044
------------------------------------------------------------------------------------------------------
 inf-0.79    10536    10434     2956             3.5     33853.32     9.41    0.022    0.023     0.037
 inf-0.84    10007     9909     2616             3.8     35082.78     9.44    0.021    0.023     0.037
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.76      743      302      295   97.7      2.5     88726.32    22.49    0.014    0.021
1.76-1.39     1513      295      295  100.0      5.1     58270.93    27.74    0.019    0.017
1.39-1.21     1776      295      295  100.0      6.0     40031.21    24.22    0.022    0.016
1.21-1.10     1592      295      295  100.0      5.4     28192.45    21.31    0.026    0.018
1.10-1.02     1019      295      295  100.0      3.5     23113.07    17.71    0.027    0.023
1.02-0.96      862      297      295   99.3      2.9     19404.32    15.18    0.027    0.026
0.96-0.91      877      300      295   98.3      3.0     20314.03    17.64    0.025    0.025
0.91-0.87      879      295      295  100.0      3.0     12833.80    14.03    0.029    0.026
0.87-0.83      730      295      295  100.0      2.5     12484.91    15.79    0.030    0.027
0.83-0.79      443      440      301   68.4      1.5     10544.30    11.98    0.037    0.029
--------------------------------------------------------------------------------------------
 inf-0.79    10434     3109     2956   95.1      3.5     33853.32    20.26    0.022    0.020
 inf-0.84     9909     2630     2616   99.5      3.8     35082.78    20.70    0.021    0.020
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050420   -0.089951   -0.108918   (  0.000007    0.000010    0.000006 )
      -0.099951    0.117987   -0.047970   (  0.000005    0.000008    0.000005 )
       0.069755    0.103739   -0.040022   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.017398   -0.000021    0.007495   (  0.000002    0.000002    0.000001 )
      -0.000021    0.032774   -0.000014   (  0.000002    0.000003    0.000002 )
       0.007495   -0.000014    0.015766   (  0.000001    0.000002    0.000002 )
   Constraint
   UB - matrix:
      -0.050420   -0.089951   -0.108918   (  0.000007    0.000010    0.000006 )
      -0.099951    0.117987   -0.047970   (  0.000005    0.000008    0.000005 )
       0.069755    0.103739   -0.040022   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.017391    0.000000    0.007480   (  0.000002    0.000000    0.000001 )
       0.000000    0.032808    0.000000   (  0.000000    0.000003    0.000000 )
       0.007480    0.000000    0.015747   (  0.000001    0.000000    0.000001 )
    unit cell:
      13.0973(7)   8.5097(4) 13.7585(8)       
      89.985(4)  116.905(5)  89.961(4)  
      V = 1367.47(12) 
    unit cell:
      13.0962(9)   8.5052(4) 13.7629(9)       
      90.0       116.872(9)  90.0       
      V = 1367.47(15) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.713)
Run 17 Omega scan: (-164.000 - -121.000,86 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.601)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=177036.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet: min=-463.1974 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7931.1592
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=410.92
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     3377    5855    6355    6605    6863    8003    9875   12519   15027   15713   15829
Percent     21.3    37.0    40.1    41.7    43.4    50.6    62.4    79.1    94.9    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10        10590    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall        10590    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    186064           529        345539.15          87.41     100.00
    185994-    103112           529        137824.46          49.46     100.00
    103092-     63714           529         81221.66          38.28     100.00
     63711-     36542           529         48015.61          29.47     100.00
     36520-     22223           529         28721.57          22.65     100.00
     22220-     11795           529         16456.17          17.11     100.00
     11794-      5723           529          8508.52          11.97     100.00
      5720-      2416           529          3964.56           7.84     100.00
      2414-       395           529          1257.50           3.99      70.89
       391-      -463           532            95.17           0.51       0.94
------------------------------------------------------------------------------------
   1920016-      -463          5293         67122.43          26.85      87.13
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.64           529        164813.56          61.91       88.66
      1.64-      1.42           529         94401.00          33.55       85.44
      1.42-      1.29           529        109575.62          32.12       91.49
      1.29-      1.20           529         67580.29          24.02       84.12
      1.20-      1.13           529         60790.40          21.95       88.09
      1.13-      1.05           529         42169.99          17.90       87.15
      1.05-      0.97           529         42077.93          18.48       84.31
      0.97-      0.91           529         39225.31          19.86       88.28
      0.91-      0.86           529         26871.14          17.97       86.39
      0.86-      0.79           532         23963.77          20.80       87.41
------------------------------------------------------------------------------------
     12.27-      0.79          5293         67122.43          26.85       87.13
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:46:07 2024
Sorting 5293 observations
979 unique observations with >     7.00 F2/sig(F2)
5293 observations in 17 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11       1     201    1566
   12       0      68    1635
   13       0     142    1778
   14       1      78    1856
   15       1      78    1934
   16       1     203    2137
   17       1      84    2221
Total number of frames 2221
Maximum number of 979 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
5293 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      31     396
   10       0      65     462
   11       0      67     530
   12       0      22     553
   13       0      47     601
   14       0      26     628
   15       0      26     655
   16       0      67     723
   17       0      28     752
Total number of frames 752
4071 observations >     7.00 F2/sig(F2)
4071 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      27     748
Total number of frames 748
Frame #115 of 748 skipped from refinement
Frame #154 of 748 skipped from refinement
Frame #168 of 748 skipped from refinement
Frame #194 of 748 skipped from refinement
Frame #499 of 748 skipped from refinement
Frame #558 of 748 skipped from refinement
Frame #579 of 748 skipped from refinement
Frame #684 of 748 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.0 (Out of 4071 removed 153 = 3918, unique = 978)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
3918 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      27     748
Total number of frames 748
Frame #31 of 748 skipped from refinement
Frame #115 of 748 skipped from refinement
Frame #154 of 748 skipped from refinement
Frame #168 of 748 skipped from refinement
Frame #194 of 748 skipped from refinement
Frame #499 of 748 skipped from refinement
Frame #558 of 748 skipped from refinement
Frame #561 of 748 skipped from refinement
Frame #579 of 748 skipped from refinement
Frame #583 of 748 skipped from refinement
Frame #684 of 748 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
978 unique data precomputed (should be 978)
978 unique data with 3918 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.0 (Out of 3918 removed 0 = 3918, unique = 978)
978 unique data precomputed (should be 978)
978 unique data with 3918 observations
RMS deviation of equivalent data = 0.04599
Rint = 0.04089
1 observations identified as outliers and rejected
3151 observations used for refinement and 766 observations used for validation
 Test data:	Rint=   0.04127,  wR=   0.05215
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03937,  wR=   0.04355,  Acormin=0.970,  Acormax=1.024, Acor_av=1.004
 Test data:	Rint=   0.04085,  wR=   0.05197
 F test:    Probability=0.556, F=     1.012
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03729,  wR=   0.04180,  Acormin=0.950,  Acormax=1.048, Acor_av=0.997
 Test data:	Rint=   0.03944,  wR=   0.05035
 F test:    Probability=0.820, F=     1.080
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03857,  wR=   0.04259,  Acormin=0.956,  Acormax=1.032, Acor_av=1.001
 Test data:	Rint=   0.04005,  wR=   0.05107
 F test:    Probability=0.662, F=     1.036
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03650,  wR=   0.04073,  Acormin=0.944,  Acormax=1.051, Acor_av=0.994
 Test data:	Rint=   0.03853,  wR=   0.04917
 F test:    Probability=0.898, F=     1.113
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03446,  wR=   0.03895,  Acormin=0.928,  Acormax=1.078, Acor_av=0.991
 Test data:	Rint=   0.03621,  wR=   0.04682
 F test:    Probability=0.995, F=     1.245
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03709,  wR=   0.04121,  Acormin=0.938,  Acormax=1.038, Acor_av=1.002
 Test data:	Rint=   0.03888,  wR=   0.05015
 F test:    Probability=0.000, F=     0.863
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03475,  wR=   0.03899,  Acormin=0.917,  Acormax=1.060, Acor_av=0.994
 Test data:	Rint=   0.03711,  wR=   0.04811
 F test:    Probability=0.000, F=     0.941
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03339,  wR=   0.03780,  Acormin=0.924,  Acormax=1.078, Acor_av=0.993
 Test data:	Rint=   0.03551,  wR=   0.04627
 F test:    Probability=0.569, F=     1.015
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03254,  wR=   0.03710,  Acormin=0.923,  Acormax=1.083, Acor_av=0.993
 Test data:	Rint=   0.03487,  wR=   0.04566
 F test:    Probability=0.637, F=     1.031
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03443,  wR=   0.03843,  Acormin=0.911,  Acormax=1.062, Acor_av=0.998
 Test data:	Rint=   0.03740,  wR=   0.04834
 F test:    Probability=0.000, F=     0.903
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03248,  wR=   0.03641,  Acormin=0.895,  Acormax=1.069, Acor_av=0.991
 Test data:	Rint=   0.03537,  wR=   0.04609
 F test:    Probability=0.517, F=     1.004
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03150,  wR=   0.03567,  Acormin=0.910,  Acormax=1.087, Acor_av=0.993
 Test data:	Rint=   0.03431,  wR=   0.04498
 F test:    Probability=0.721, F=     1.052
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.03081,  wR=   0.03504,  Acormin=0.903,  Acormax=1.118, Acor_av=0.994
 Test data:	Rint=   0.03367,  wR=   0.04458
 F test:    Probability=0.780, F=     1.070
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.03033,  wR=   0.03474,  Acormin=0.902,  Acormax=1.121, Acor_av=0.994
 Test data:	Rint=   0.03361,  wR=   0.04459
 F test:    Probability=0.679, F=     1.042

Final absorption model (ne=4, no=3):
   Rint=   0.03621, Acormin=0.928, Acormax=1.078, Acor_av=0.991

Combined refinement in use
Rint:    0.04148
There are 737 active scales (one needs to be fixed)
Refinement control: frame scale #730 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 3 (24 parameters)
Refinement control: 760 pars with 289180 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04599
Using Levenberg-Marquardt:    0.00010
New wR=   0.02801
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02222
Rint for all data:        0.04148 with corrections    0.02284
0 observations identified as outliers and rejected
Cycle 2
wR=   0.02801
Using Levenberg-Marquardt:    0.00001
New wR=   0.02729
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02136
Rint for all data:        0.04148 with corrections    0.02199
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02729
Using Levenberg-Marquardt:    0.00000
New wR=   0.02705
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02112
Rint for all data:        0.04148 with corrections    0.02175
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02705
Using Levenberg-Marquardt:    0.00000
New wR=   0.02696
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02106
Rint for all data:        0.04148 with corrections    0.02169
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02696
Using Levenberg-Marquardt:    0.00000
New wR=   0.02693
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04089 with corrections    0.02104
Rint for all data:        0.04148 with corrections    0.02167
0 observations identified as outliers and rejected
Final wR=   0.02693
Final frame scales: Min=  0.8872 Max=  1.0980
Final absorption correction factors: Amin=  0.9559 Amax=  1.0493
PROFFIT INFO: Inet (after scale3 abspack): min=-453.8326 max=1852039.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.5651 max=8198.0918

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/17 frame:1/204
5293 reflections read from tmp file
269 reflections are rejected (71 as outliers, 198 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    354    305    237    148     93     44     32     34     27

Initial Chi^2=   0.36451
Cycle 1, Chi^2=   0.92944
Current error model SIG(F2)^2 =   0.85*(I_RAW + I_BACK)+(0.02721*<F2>)^2
Cycle 2, Chi^2=   0.99632
Current error model SIG(F2)^2 =   0.94*(I_RAW + I_BACK)+(0.01960*<F2>)^2
Cycle 3, Chi^2=   0.99988
Current error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.01739*<F2>)^2
Cycle 4, Chi^2=   1.00011
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.01660*<F2>)^2
Cycle 5, Chi^2=   1.00006
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.01630*<F2>)^2
Cycle 6, Chi^2=   1.00003
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.01619*<F2>)^2
Cycle 7, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.01615*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.01615*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1852039-    184406           529        344461.65          47.15     100.00
    183739-    102867           529        137813.69          37.64     100.00
    102582-     64396           529         81138.76          31.41     100.00
     64353-     36353           529         47883.19          25.82     100.00
     36299-     22370           529         28818.27          20.69     100.00
     22338-     11897           529         16391.11          15.94     100.00
     11893-      5644           529          8516.43          11.40     100.00
      5644-      2387           529          3963.72           7.56     100.00
      2379-       396           529          1254.68           3.89      69.19
       394-      -454           532            95.43           0.53       0.19
------------------------------------------------------------------------------------
   1852039-      -454          5293         66995.75          20.19      86.89
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.64           529        164392.75          32.80       87.90
      1.64-      1.42           529         94516.91          25.15       85.26
      1.42-      1.29           529        109525.86          23.66       91.30
      1.29-      1.20           529         67429.13          19.62       84.12
      1.20-      1.13           529         60650.82          18.26       87.90
      1.13-      1.05           529         42300.74          15.54       86.77
      1.05-      0.97           529         41712.36          16.09       83.93
      0.97-      0.91           529         39015.78          17.07       88.28
      0.91-      0.86           529         26897.24          15.81       86.20
      0.86-      0.79           532         23761.14          17.92       87.22
------------------------------------------------------------------------------------
     12.27-      0.79          5293         66995.75          20.19       86.89
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.27-      1.64           529        164392.75          32.80       87.90
     12.27-      1.42          1058        129454.83          28.98       86.58
     12.27-      1.29          1587        122811.84          27.21       88.15
     12.27-      1.20          2116        108966.16          25.31       87.15
     12.27-      1.13          2645         99303.09          23.90       87.30
     12.27-      1.05          3174         89802.70          22.51       87.21
     12.27-      0.97          3703         82932.65          21.59       86.74
     12.27-      0.91          4232         77443.04          21.03       86.93
     12.27-      0.86          4761         71826.84          20.45       86.85
     12.27-      0.79          5293         66995.75          20.19       86.89
------------------------------------------------------------------------------------
     12.27-      0.79          5293         66995.75          20.19       86.89
 
Scale applied to data: s=0.539945 (maximum obs:1852039.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.022; Rsigma      0.029:  data 5293  -> merged 1477
With outlier rejection (X-ray)...
Rint      0.021; Rsigma      0.029:  data 5241  -> merged 1477
Rejected total: 52, method kkm 50, method Blessing 2

Completeness
direct cell (a, b, c) = (13.096, 8.505, 13.763), (alpha, beta, gamma) = (90.000, 116.872, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791687, 12.276754


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.08 -    1.86      129      131     2.50    98.47      323
   1.86 -    1.46      129      131     4.46    98.47      575
   1.45 -    1.27      131      131     6.04   100.00      791
   1.27 -    1.15      131      131     5.85   100.00      767
   1.15 -    1.06      131      131     4.71   100.00      617
   1.06 -    1.00      131      131     2.95   100.00      387
   1.00 -    0.95      130      131     2.83    99.24      368
   0.95 -    0.91      128      131     3.15    97.71      403
   0.91 -    0.87      131      131     3.02   100.00      396
   0.87 -    0.84      140      140     2.60   100.00      364
 ---------------------------------------------------------------
  14.08 -    0.84     1311     1319     3.81    99.39     4991
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:46:07 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.097383   8.509720  14.062285  89.9494 119.2511  90.0390 

   10434 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    9.41



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5205   5234   5235   5195   7837   6973   6969  10434


N (int>3sigma) =      0   2253   2253      0   2176   2253   3096   3130   4649


Mean intensity =    0.0   18.5   18.4   -0.0   15.5   12.3   17.4   18.0   17.7


Mean int/sigma =    0.0    9.4    9.3   -0.1    8.8    6.2    9.4    9.5    9.4

Lattice type: C chosen          Volume:      1367.46

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.812   12.987   99.06  101.47  113.97 

Niggli form:     a.a =    60.951      b.b =    61.027      c.c =   168.672
                 b.c =   -15.976      a.c =   -20.164      a.b =   -24.782 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.086    MONOCLINIC C-lattice R(int) = 0.021 [  3722] Vol =   1367.5
Cell:   13.097   8.510  13.758   89.99  116.91   89.96    Volume:      1367.46
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.019 [  2790] Vol =    683.7
Cell:    7.807   7.812  12.987   99.06  101.47  113.97    Volume:       683.73
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5195   5180   5235   5205   7805   6973   6963  10434


N (int>3sigma) =      0   2176   2176      0   2253   2176   3096   3134   4649


Mean intensity =    0.0   15.5   15.6   -0.0   18.5   10.3   17.4   16.8   17.7


Mean int/sigma =    0.0    8.8    8.8   -0.1    9.4    5.8    9.4    9.5    9.4


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.008 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       122   215
 N I>3s  107     4
 <I>    35.9   0.0
 <I/s>  18.6   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.020     2901        13.097 8.510 13.758  89.99 116.91 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.020     2901        22.889 8.510 13.097  89.96 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     2985        13.758 8.510 22.889  90.01 149.32 90.01
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.021     3603        13.097 8.510 13.758  89.99 116.91 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.021     3603        22.889 8.510 13.097  89.96 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.021     3722        13.758 8.510 22.889  90.01 149.32 90.01

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.097383   8.509720  13.758469  89.9854 116.9056  89.9610
ZERR    4.00   0.000675   0.000443   0.000383   0.0083   0.0031   0.0042
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1830073-   160757      631      624      147    4.2    316763.84    46.07    0.015    0.015
    157570-    90038      579      570      147    3.9    120836.92    35.87    0.020    0.021
     89523-    51911      547      541      147    3.7     69941.21    29.87    0.023    0.025
     51838-    30991      527      523      147    3.6     40134.73    23.68    0.032    0.035
     30543-    18967      501      496      147    3.4     24860.64    19.62    0.036    0.037
     18847-    10645      504      502      147    3.4     14064.75    14.63    0.049    0.050
     10511-     4982      516      512      147    3.5      7248.96    10.46    0.067    0.070
      4929-     1840      544      537      147    3.7      3298.07     6.88    0.099    0.105
      1820-      208      536      528      147    3.6       846.19     2.87    0.199    0.218
       207-     -339      408      408      154    2.6        60.72     0.34    0.687    0.979
-------------------------------------------------------------------------------------------
   1830073-     -339     5293     5241     1477    3.5     66916.96    20.13    0.021    0.022
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.77      399      382      147             2.6    168846.72    33.57    0.013    0.014     0.019
1.77-1.40      745      738      147             5.0    114008.92    26.30    0.018    0.019     0.025
1.40-1.22      883      881      147             6.0     84252.81    21.67    0.021    0.026     0.029
1.22-1.10      814      811      147             5.5     57276.54    17.51    0.025    0.027     0.034
1.10-1.02      520      517      147             3.5     42371.55    16.00    0.025    0.027     0.039
1.02-0.96      432      429      147             2.9     39130.88    15.93    0.026    0.028     0.039
0.96-0.91      446      443      147             3.0     37444.39    16.82    0.023    0.023     0.038
0.91-0.87      448      444      147             3.0     28848.39    16.33    0.027    0.029     0.040
0.87-0.83      376      369      147             2.5     23487.21    16.81    0.028    0.029     0.039
0.83-0.79      230      227      154             1.5     20436.98    17.54    0.031    0.033     0.038
------------------------------------------------------------------------------------------------------
 inf-0.79     5293     5241     1477             3.5     66916.96    20.13    0.021    0.022     0.029
 inf-0.84     5037     4989     1310             3.8     69199.04    20.24    0.020    0.021     0.029
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.77      382      151      147   97.4      2.6    168846.72    58.01    0.013    0.012
1.77-1.40      738      147      147  100.0      5.0    114008.92    65.49    0.018    0.012
1.40-1.22      881      147      147  100.0      6.0     84252.81    56.57    0.021    0.012
1.22-1.10      811      147      147  100.0      5.5     57276.54    43.16    0.025    0.015
1.10-1.02      517      147      147  100.0      3.5     42371.55    32.22    0.025    0.021
1.02-0.96      429      148      147   99.3      2.9     39130.88    29.88    0.026    0.024
0.96-0.91      443      150      147   98.0      3.0     37444.39    31.57    0.023    0.022
0.91-0.87      444      147      147  100.0      3.0     28848.39    29.64    0.027    0.024
0.87-0.83      369      147      147  100.0      2.5     23487.21    28.59    0.028    0.025
0.83-0.79      227      217      154   71.0      1.5     20436.98    23.49    0.031    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     5241     1548     1477   95.4      3.5     66916.96    43.47    0.021    0.015
 inf-0.84     4989     1318     1310   99.4      3.8     69199.04    44.44    0.020    0.015
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.12344 8.52447 14.08103 90.01285 119.24489 89.94425
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon Feb 19 09:46:28 2024)
ID: 15908; threads 107; handles 6789; mem 837476.00 (6934152.00)kB; time: 12w 4d 20h 49m 36s

MEMORY INFO: Memory PF:20506.0, Ph:12184.0, V:6771.0;  
MEMORY INFO: Process info - Handles: 6790, Memory: PF:817.8,peak PF: 1472.8, WS: 616.0, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:20508.0, Ph:12188.0, V:6773.0;  
MEMORY INFO: Process info - Handles: 6790, Memory: PF:819.6,peak PF: 1472.8, WS: 617.8, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:179.2 (#30)
MEMORY INFO: Tracker: RED 177.9 (#11)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:30)
DC PROFFIT - Started at Mon Feb 19 09:46:28 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Output file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Data reduction with automatic settings
   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000007    0.000010    0.000006 )
      -0.051560   -0.116815    0.048314   (  0.000005    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000006    0.000009    0.000006 )
     13.06178 (    0.00067 )     8.54340 (    0.00045 )    14.10224 (    0.00075 )
     89.93928 (    0.00425 )   119.45447 (    0.00541 )    89.58629 (    0.00420 )
  V =      1370.24
Selected cell (from UM rr/UM ttt/UM f):
17    13.0618     8.5434    14.1022    89.9393   119.4545    89.5863         mC
Cross checking gral lattice...
Lattice type P selected
AC5 unit cell: 13.06178 8.54340 14.10224 89.93928 119.45447 89.58629
Background parameters (old style):       50       50 SHORT follow:0
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DELETE INFO: Deleting edgeskip txt files... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto_edgeskip.txt)
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DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 44.00 mm
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 1000000 
Overflow marker: -9999999 
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas (alpha: 30.00, beta: 0.00, jet_width: 13.00, jet_distance: 7.70): ON

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2023)
PROFFITPEAK - Started at Mon Feb 19 09:46:28 2024
Experiment file name: D:\Service\2024\pgw\ntj\pgw240048\pgw240048
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.058736    0.089720    0.108485   (  0.000007    0.000010    0.000006 )
      -0.051560   -0.116815    0.048314   (  0.000005    0.000008    0.000005 )
       0.110636   -0.104034    0.040459   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.018175    0.000007    0.008272   (  0.000002    0.000002    0.000001 )
       0.000007    0.032774   -0.000014   (  0.000002    0.000003    0.000002 )
       0.008272   -0.000014    0.015766   (  0.000001    0.000002    0.000002 )
    unit cell:
      13.0618(7)   8.5434(4) 14.1022(7)       
      89.939(4)  119.454(5)  89.586(4)  
      V = 1370.24(12) 
    unit cell:
      13.0962(9)   8.5053(4) 14.0709(10)       
      90.0       119.251(9)  90.0        
      V = 1367.46(15) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.33  |        22    |    1.161 ( 0.232)   |    0.804 ( 0.213)   |    0.552 ( 0.166)   |
  1.31- 1.24  |        22    |    1.164 ( 0.234)   |    0.691 ( 0.123)   |    0.621 ( 0.203)   |
  1.24- 1.18  |        22    |    1.200 ( 0.231)   |    0.754 ( 0.112)   |    0.557 ( 0.218)   |
  1.18- 1.09  |        22    |    1.125 ( 0.112)   |    0.843 ( 0.105)   |    0.655 ( 0.202)   |
  1.09- 1.05  |        22    |    1.104 ( 0.152)   |    0.859 ( 0.087)   |    0.666 ( 0.167)   |
  1.05- 0.99  |        22    |    1.137 ( 0.212)   |    0.994 ( 0.113)   |    0.615 ( 0.147)   |
  0.99- 0.92  |        22    |    1.131 ( 0.235)   |    1.086 ( 0.170)   |    0.678 ( 0.156)   |
  0.92- 0.88  |        22    |    1.104 ( 0.251)   |    1.177 ( 0.193)   |    0.801 ( 0.256)   |
  0.88- 0.84  |        22    |    1.194 ( 0.286)   |    1.223 ( 0.197)   |    0.900 ( 0.237)   |
  0.84- 0.80  |        24    |    1.204 ( 0.129)   |    1.010 ( 0.161)   |    0.936 ( 0.209)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       222    |    1.153 ( 0.217)   |    0.945 ( 0.230)   |    0.700 ( 0.238)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 1.51  |        32    |    1.165 ( 0.216)   |    0.828 ( 0.215)   |    0.542 ( 0.277)   |
  1.50- 1.37  |        32    |    1.104 ( 0.223)   |    0.755 ( 0.168)   |    0.529 ( 0.216)   |
  1.37- 1.27  |        32    |    1.028 ( 0.199)   |    0.780 ( 0.197)   |    0.570 ( 0.219)   |
  1.26- 1.18  |        32    |    1.122 ( 0.134)   |    0.798 ( 0.153)   |    0.578 ( 0.197)   |
  1.18- 1.10  |        32    |    1.132 ( 0.114)   |    0.858 ( 0.143)   |    0.581 ( 0.197)   |
  1.10- 1.05  |        32    |    1.084 ( 0.231)   |    0.879 ( 0.142)   |    0.588 ( 0.262)   |
  1.05- 0.95  |        32    |    1.106 ( 0.177)   |    1.096 ( 0.174)   |    0.604 ( 0.170)   |
  0.95- 0.90  |        32    |    1.128 ( 0.221)   |    1.159 ( 0.207)   |    0.719 ( 0.177)   |
  0.90- 0.86  |        32    |    1.093 ( 0.210)   |    1.161 ( 0.201)   |    0.832 ( 0.172)   |
  0.86- 0.82  |        29    |    1.199 ( 0.166)   |    1.108 ( 0.199)   |    1.053 ( 0.239)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.78- 0.82  |       317    |    1.115 ( 0.198)   |    0.941 ( 0.241)   |    0.656 ( 0.264)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 2.96  |        29    |    1.113 ( 0.210)   |    0.780 ( 0.177)   |    0.573 ( 0.274)   |
  2.87- 2.22  |        29    |    1.142 ( 0.152)   |    0.774 ( 0.149)   |    0.554 ( 0.284)   |
  2.22- 1.83  |        29    |    1.126 ( 0.172)   |    0.828 ( 0.168)   |    0.553 ( 0.274)   |
  1.83- 1.60  |        29    |    1.071 ( 0.116)   |    0.838 ( 0.142)   |    0.608 ( 0.287)   |
  1.60- 1.45  |        29    |    1.107 ( 0.148)   |    0.791 ( 0.181)   |    0.533 ( 0.193)   |
  1.45- 1.36  |        29    |    1.018 ( 0.168)   |    0.780 ( 0.159)   |    0.570 ( 0.238)   |
  1.36- 1.27  |        29    |    1.103 ( 0.177)   |    0.771 ( 0.167)   |    0.524 ( 0.216)   |
  1.27- 1.20  |        29    |    1.114 ( 0.140)   |    0.911 ( 0.175)   |    0.451 ( 0.207)   |
  1.20- 1.13  |        29    |    1.032 ( 0.238)   |    0.834 ( 0.113)   |    0.538 ( 0.157)   |
  1.12- 1.06  |        33    |    1.083 ( 0.195)   |    0.949 ( 0.154)   |    0.640 ( 0.189)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.85- 1.06  |       294    |    1.091 ( 0.179)   |    0.827 ( 0.170)   |    0.556 ( 0.240)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 1.61  |        27    |    1.183 ( 0.179)   |    0.861 ( 0.177)   |    0.551 ( 0.293)   |
  1.60- 1.43  |        27    |    1.139 ( 0.154)   |    0.849 ( 0.166)   |    0.374 ( 0.185)   |
  1.43- 1.30  |        27    |    1.098 ( 0.154)   |    0.830 ( 0.185)   |    0.593 ( 0.199)   |
  1.30- 1.20  |        27    |    1.089 ( 0.186)   |    0.787 ( 0.195)   |    0.546 ( 0.155)   |
  1.19- 1.13  |        27    |    1.107 ( 0.136)   |    0.874 ( 0.183)   |    0.630 ( 0.273)   |
  1.12- 1.02  |        27    |    1.086 ( 0.120)   |    0.955 ( 0.177)   |    0.612 ( 0.160)   |
  1.02- 0.96  |        27    |    1.105 ( 0.202)   |    1.062 ( 0.182)   |    0.710 ( 0.238)   |
  0.96- 0.91  |        27    |    1.085 ( 0.199)   |    1.129 ( 0.229)   |    0.784 ( 0.227)   |
  0.91- 0.87  |        27    |    1.099 ( 0.235)   |    1.110 ( 0.186)   |    0.810 ( 0.167)   |
  0.87- 0.84  |        27    |    1.141 ( 0.175)   |    1.234 ( 0.142)   |    0.962 ( 0.207)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.91- 0.84  |       270    |    1.113 ( 0.179)   |    0.969 ( 0.234)   |    0.657 ( 0.266)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 1.64  |        14    |    1.112 ( 0.161)   |    0.829 ( 0.072)   |    0.551 ( 0.262)   |
  1.64- 1.43  |        14    |    1.076 ( 0.169)   |    0.765 ( 0.154)   |    0.695 ( 0.194)   |
  1.43- 1.31  |        14    |    1.109 ( 0.133)   |    0.801 ( 0.142)   |    0.647 ( 0.210)   |
  1.31- 1.22  |        14    |    1.129 ( 0.199)   |    0.736 ( 0.164)   |    0.618 ( 0.230)   |
  1.21- 1.15  |        14    |    1.062 ( 0.104)   |    0.848 ( 0.102)   |    0.681 ( 0.204)   |
  1.13- 1.03  |        14    |    1.038 ( 0.169)   |    0.905 ( 0.101)   |    0.628 ( 0.170)   |
  1.02- 0.96  |        14    |    1.042 ( 0.187)   |    1.080 ( 0.158)   |    0.577 ( 0.184)   |
  0.95- 0.90  |        14    |    1.065 ( 0.209)   |    1.121 ( 0.123)   |    0.700 ( 0.166)   |
  0.90- 0.86  |        14    |    1.115 ( 0.137)   |    1.151 ( 0.119)   |    1.009 ( 0.220)   |
  0.85- 0.83  |        10    |    1.134 ( 0.183)   |    1.081 ( 0.191)   |    0.958 ( 0.181)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.95- 0.83  |       136    |    1.087 ( 0.171)   |    0.927 ( 0.203)   |    0.699 ( 0.249)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 1.69  |        14    |    1.147 ( 0.119)   |    0.837 ( 0.072)   |    0.560 ( 0.256)   |
  1.69- 1.52  |        14    |    1.130 ( 0.167)   |    0.840 ( 0.215)   |    0.488 ( 0.285)   |
  1.52- 1.38  |        14    |    1.103 ( 0.212)   |    0.708 ( 0.160)   |    0.527 ( 0.200)   |
  1.37- 1.26  |        14    |    1.179 ( 0.190)   |    0.808 ( 0.172)   |    0.555 ( 0.246)   |
  1.25- 1.17  |        14    |    1.189 ( 0.151)   |    0.816 ( 0.149)   |    0.627 ( 0.263)   |
  1.17- 1.05  |        14    |    1.254 ( 0.235)   |    0.868 ( 0.121)   |    0.526 ( 0.168)   |
  1.05- 0.98  |        14    |    1.138 ( 0.188)   |    0.983 ( 0.166)   |    0.591 ( 0.141)   |
  0.98- 0.93  |        14    |    1.209 ( 0.129)   |    1.074 ( 0.155)   |    0.667 ( 0.232)   |
  0.93- 0.87  |        14    |    1.131 ( 0.150)   |    1.070 ( 0.166)   |    0.951 ( 0.268)   |
  0.86- 0.83  |        13    |    1.226 ( 0.225)   |    1.044 ( 0.208)   |    0.991 ( 0.305)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.02- 0.83  |       139    |    1.170 ( 0.186)   |    0.904 ( 0.203)   |    0.646 ( 0.293)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 1.36  |        23    |    1.090 ( 0.102)   |    0.790 ( 0.142)   |    0.626 ( 0.231)   |
  1.34- 1.23  |        23    |    1.108 ( 0.209)   |    0.758 ( 0.143)   |    0.576 ( 0.266)   |
  1.23- 1.16  |        23    |    1.122 ( 0.193)   |    0.843 ( 0.119)   |    0.514 ( 0.164)   |
  1.16- 1.08  |        23    |    1.143 ( 0.210)   |    0.849 ( 0.141)   |    0.644 ( 0.156)   |
  1.08- 1.05  |        23    |    1.065 ( 0.215)   |    0.885 ( 0.162)   |    0.657 ( 0.155)   |
  1.05- 0.99  |        23    |    1.111 ( 0.159)   |    0.976 ( 0.195)   |    0.662 ( 0.242)   |
  0.99- 0.93  |        23    |    1.155 ( 0.171)   |    1.102 ( 0.177)   |    0.642 ( 0.179)   |
  0.93- 0.90  |        23    |    1.168 ( 0.155)   |    1.160 ( 0.196)   |    0.824 ( 0.199)   |
  0.89- 0.85  |        23    |    1.113 ( 0.170)   |    1.203 ( 0.177)   |    0.843 ( 0.198)   |
  0.85- 0.80  |        27    |    1.187 ( 0.114)   |    1.012 ( 0.219)   |    0.916 ( 0.255)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.46- 0.80  |       234    |    1.127 ( 0.177)   |    0.959 ( 0.226)   |    0.694 ( 0.243)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.50  |        14    |    1.072 ( 0.236)   |    0.835 ( 0.209)   |    0.510 ( 0.325)   |
  2.49- 1.93  |        14    |    1.115 ( 0.088)   |    0.822 ( 0.172)   |    0.511 ( 0.275)   |
  1.92- 1.63  |        14    |    1.108 ( 0.156)   |    0.798 ( 0.168)   |    0.617 ( 0.213)   |
  1.61- 1.52  |        14    |    1.085 ( 0.212)   |    0.669 ( 0.127)   |    0.627 ( 0.137)   |
  1.51- 1.40  |        14    |    1.102 ( 0.191)   |    0.775 ( 0.176)   |    0.546 ( 0.173)   |
  1.39- 1.29  |        14    |    1.080 ( 0.133)   |    0.686 ( 0.121)   |    0.575 ( 0.267)   |
  1.29- 1.21  |        14    |    1.075 ( 0.197)   |    0.822 ( 0.118)   |    0.618 ( 0.164)   |
  1.21- 1.16  |        14    |    1.055 ( 0.183)   |    0.758 ( 0.187)   |    0.524 ( 0.174)   |
  1.15- 1.09  |        14    |    1.037 ( 0.189)   |    0.853 ( 0.131)   |    0.554 ( 0.142)   |
  1.09- 1.06  |         9    |    1.189 ( 0.210)   |    0.880 ( 0.175)   |    0.564 ( 0.129)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       135    |    1.088 ( 0.186)   |    0.787 ( 0.173)   |    0.564 ( 0.217)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 2.74  |        13    |    1.096 ( 0.212)   |    0.805 ( 0.213)   |    0.611 ( 0.306)   |
  2.70- 2.17  |        13    |    1.191 ( 0.108)   |    0.831 ( 0.264)   |    0.631 ( 0.235)   |
  2.12- 1.86  |        13    |    1.086 ( 0.108)   |    0.777 ( 0.135)   |    0.631 ( 0.325)   |
  1.81- 1.59  |        13    |    1.163 ( 0.127)   |    0.821 ( 0.208)   |    0.641 ( 0.243)   |
  1.58- 1.45  |        13    |    1.125 ( 0.185)   |    0.792 ( 0.127)   |    0.680 ( 0.215)   |
  1.44- 1.34  |        13    |    1.144 ( 0.119)   |    0.785 ( 0.180)   |    0.508 ( 0.199)   |
  1.34- 1.25  |        13    |    1.193 ( 0.141)   |    0.762 ( 0.197)   |    0.501 ( 0.210)   |
  1.24- 1.17  |        13    |    1.197 ( 0.276)   |    0.832 ( 0.161)   |    0.533 ( 0.194)   |
  1.17- 1.10  |        13    |    1.119 ( 0.205)   |    0.753 ( 0.154)   |    0.617 ( 0.174)   |
  1.10- 1.06  |        15    |    0.999 ( 0.162)   |    0.871 ( 0.137)   |    0.677 ( 0.319)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.84- 1.06  |       132    |    1.129 ( 0.182)   |    0.804 ( 0.185)   |    0.604 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.52  |        34    |    1.154 ( 0.154)   |    0.801 ( 0.209)   |    0.546 ( 0.290)   |
  1.52- 1.38  |        34    |    1.118 ( 0.162)   |    0.756 ( 0.186)   |    0.559 ( 0.199)   |
  1.38- 1.27  |        34    |    1.084 ( 0.225)   |    0.750 ( 0.172)   |    0.622 ( 0.193)   |
  1.26- 1.19  |        34    |    1.095 ( 0.144)   |    0.768 ( 0.105)   |    0.583 ( 0.156)   |
  1.18- 1.10  |        34    |    1.166 ( 0.169)   |    0.869 ( 0.130)   |    0.547 ( 0.162)   |
  1.10- 1.05  |        34    |    1.162 ( 0.210)   |    0.908 ( 0.132)   |    0.620 ( 0.161)   |
  1.05- 0.96  |        34    |    1.133 ( 0.169)   |    1.066 ( 0.135)   |    0.628 ( 0.248)   |
  0.95- 0.91  |        34    |    1.099 ( 0.239)   |    1.143 ( 0.171)   |    0.744 ( 0.234)   |
  0.91- 0.85  |        34    |    1.145 ( 0.160)   |    1.156 ( 0.169)   |    0.881 ( 0.187)   |
  0.85- 0.81  |        29    |    1.209 ( 0.154)   |    1.076 ( 0.141)   |    0.984 ( 0.245)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       335    |    1.135 ( 0.185)   |    0.927 ( 0.223)   |    0.667 ( 0.253)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.36  |        31    |    1.073 ( 0.139)   |    0.743 ( 0.136)   |    0.605 ( 0.279)   |
  1.35- 1.27  |        31    |    1.153 ( 0.239)   |    0.796 ( 0.179)   |    0.538 ( 0.249)   |
  1.27- 1.18  |        31    |    1.141 ( 0.230)   |    0.807 ( 0.162)   |    0.547 ( 0.187)   |
  1.17- 1.13  |        31    |    1.083 ( 0.233)   |    0.847 ( 0.158)   |    0.565 ( 0.239)   |
  1.13- 1.06  |        31    |    1.143 ( 0.167)   |    0.881 ( 0.111)   |    0.600 ( 0.170)   |
  1.06- 1.01  |        31    |    1.099 ( 0.224)   |    0.987 ( 0.154)   |    0.623 ( 0.150)   |
  1.00- 0.92  |        31    |    1.102 ( 0.160)   |    1.055 ( 0.176)   |    0.673 ( 0.169)   |
  0.92- 0.89  |        31    |    1.182 ( 0.279)   |    1.179 ( 0.181)   |    0.785 ( 0.198)   |
  0.89- 0.85  |        31    |    1.256 ( 0.185)   |    1.188 ( 0.196)   |    0.909 ( 0.206)   |
  0.84- 0.80  |        33    |    1.229 ( 0.260)   |    1.058 ( 0.252)   |    1.112 ( 0.496)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       312    |    1.147 ( 0.224)   |    0.955 ( 0.232)   |    0.698 ( 0.312)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 12 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 1.50  |        11    |    1.019 ( 0.059)   |    0.663 ( 0.086)   |    0.669 ( 0.218)   |
  1.49- 1.37  |        11    |    1.106 ( 0.184)   |    0.740 ( 0.152)   |    0.601 ( 0.209)   |
  1.35- 1.26  |        11    |    1.144 ( 0.080)   |    0.821 ( 0.136)   |    0.458 ( 0.196)   |
  1.24- 1.14  |        11    |    1.169 ( 0.152)   |    0.881 ( 0.179)   |    0.572 ( 0.155)   |
  1.13- 1.07  |        11    |    1.119 ( 0.106)   |    0.859 ( 0.072)   |    0.744 ( 0.309)   |
  1.06- 0.97  |        11    |    1.140 ( 0.221)   |    0.979 ( 0.107)   |    0.618 ( 0.087)   |
  0.97- 0.93  |        11    |    1.182 ( 0.168)   |    1.107 ( 0.129)   |    0.712 ( 0.141)   |
  0.93- 0.89  |        11    |    1.162 ( 0.251)   |    1.083 ( 0.212)   |    0.739 ( 0.142)   |
  0.89- 0.86  |        11    |    1.207 ( 0.153)   |    1.077 ( 0.181)   |    0.932 ( 0.135)   |
  0.85- 0.83  |         7    |    1.109 ( 0.200)   |    0.926 ( 0.271)   |    0.839 ( 0.270)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.71- 0.83  |       106    |    1.137 ( 0.174)   |    0.913 ( 0.214)   |    0.683 ( 0.232)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 13 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 1.51  |        24    |    1.100 ( 0.217)   |    0.703 ( 0.251)   |    0.638 ( 0.193)   |
  1.51- 1.39  |        24    |    1.120 ( 0.147)   |    0.780 ( 0.154)   |    0.538 ( 0.281)   |
  1.39- 1.25  |        24    |    1.071 ( 0.168)   |    0.750 ( 0.137)   |    0.591 ( 0.195)   |
  1.25- 1.17  |        24    |    1.097 ( 0.160)   |    0.792 ( 0.117)   |    0.578 ( 0.176)   |
  1.17- 1.10  |        24    |    1.125 ( 0.177)   |    0.814 ( 0.093)   |    0.598 ( 0.206)   |
  1.09- 1.00  |        24    |    1.077 ( 0.194)   |    0.950 ( 0.139)   |    0.640 ( 0.110)   |
  0.99- 0.95  |        24    |    1.026 ( 0.142)   |    1.079 ( 0.168)   |    0.696 ( 0.134)   |
  0.94- 0.90  |        24    |    1.173 ( 0.196)   |    1.114 ( 0.145)   |    0.863 ( 0.245)   |
  0.90- 0.86  |        24    |    1.159 ( 0.134)   |    1.223 ( 0.145)   |    0.882 ( 0.173)   |
  0.86- 0.81  |        21    |    1.167 ( 0.186)   |    1.136 ( 0.144)   |    1.067 ( 0.277)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.77- 0.81  |       237    |    1.111 ( 0.179)   |    0.932 ( 0.237)   |    0.705 ( 0.259)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 14 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 1.35  |        12    |    1.116 ( 0.120)   |    0.761 ( 0.137)   |    0.629 ( 0.239)   |
  1.33- 1.25  |        12    |    1.133 ( 0.186)   |    0.744 ( 0.202)   |    0.572 ( 0.228)   |
  1.25- 1.14  |        12    |    1.123 ( 0.192)   |    0.877 ( 0.108)   |    0.633 ( 0.168)   |
  1.14- 1.10  |        12    |    1.080 ( 0.149)   |    0.880 ( 0.184)   |    0.550 ( 0.193)   |
  1.10- 1.03  |        12    |    1.097 ( 0.094)   |    0.940 ( 0.121)   |    0.558 ( 0.129)   |
  1.03- 0.99  |        12    |    1.108 ( 0.176)   |    0.958 ( 0.129)   |    0.774 ( 0.300)   |
  0.97- 0.91  |        12    |    1.215 ( 0.271)   |    1.183 ( 0.156)   |    0.742 ( 0.187)   |
  0.91- 0.87  |        12    |    1.137 ( 0.159)   |    1.262 ( 0.158)   |    0.798 ( 0.149)   |
  0.87- 0.84  |        12    |    1.160 ( 0.221)   |    1.075 ( 0.248)   |    0.943 ( 0.262)   |
  0.84- 0.80  |        14    |    1.128 ( 0.297)   |    0.986 ( 0.287)   |    1.215 ( 0.732)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.49- 0.80  |       122    |    1.130 ( 0.201)   |    0.967 ( 0.242)   |    0.749 ( 0.379)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 15 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_15"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 1.37  |        12    |    1.124 ( 0.213)   |    0.733 ( 0.185)   |    0.696 ( 0.254)   |
  1.36- 1.25  |        12    |    0.988 ( 0.171)   |    0.658 ( 0.124)   |    0.532 ( 0.162)   |
  1.24- 1.17  |        12    |    1.038 ( 0.156)   |    0.739 ( 0.138)   |    0.576 ( 0.169)   |
  1.17- 1.10  |        12    |    1.203 ( 0.208)   |    0.885 ( 0.162)   |    0.597 ( 0.231)   |
  1.09- 1.04  |        12    |    1.088 ( 0.184)   |    0.903 ( 0.091)   |    0.584 ( 0.196)   |
  1.03- 1.01  |        12    |    1.155 ( 0.276)   |    0.924 ( 0.210)   |    0.688 ( 0.347)   |
  0.99- 0.92  |        12    |    1.173 ( 0.187)   |    1.202 ( 0.165)   |    0.593 ( 0.137)   |
  0.91- 0.87  |        12    |    1.111 ( 0.222)   |    1.192 ( 0.171)   |    0.858 ( 0.326)   |
  0.87- 0.84  |        12    |    1.124 ( 0.181)   |    1.072 ( 0.215)   |    1.076 ( 0.290)   |
  0.83- 0.80  |        14    |    1.207 ( 0.201)   |    1.041 ( 0.228)   |    1.016 ( 0.235)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.48- 0.80  |       122    |    1.123 ( 0.213)   |    0.937 ( 0.251)   |    0.727 ( 0.307)   |

Optimal grid size for profile fitting: 9 x 9

*** 3D peak analysis started - run 16 ***
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_16"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 2.65  |        27    |    1.109 ( 0.207)   |    0.816 ( 0.210)   |    0.735 ( 0.451)   |
  2.64- 2.26  |        27    |    1.096 ( 0.245)   |    0.751 ( 0.164)   |    0.672 ( 0.351)   |
  2.23- 1.89  |        27    |    1.073 ( 0.204)   |    0.785 ( 0.206)   |    0.634 ( 0.264)   |
  1.89- 1.60  |        27    |    1.110 ( 0.136)   |    0.822 ( 0.142)   |    0.537 ( 0.304)   |
  1.60- 1.48  |        27    |    1.121 ( 0.192)   |    0.749 ( 0.166)   |    0.549 ( 0.206)   |
  1.48- 1.38  |        27    |    1.145 ( 0.147)   |    0.805 ( 0.142)   |    0.556 ( 0.242)   |
  1.37- 1.26  |        27    |    1.096 ( 0.178)   |    0.825 ( 0.157)   |    0.577 ( 0.218)   |
  1.25- 1.19  |        27    |    1.116 ( 0.197)   |    0.789 ( 0.151)   |    0.607 ( 0.157)   |
  1.18- 1.10  |        27    |    1.085 ( 0.166)   |    0.836 ( 0.208)   |    0.588 ( 0.166)   |
  1.10- 1.06  |        23    |    1.050 ( 0.186)   |    0.904 ( 0.150)   |    0.609 ( 0.197)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
   inf- 1.06  |       266    |    1.101 ( 0.190)   |    0.807 ( 0.177)   |    0.606 ( 0.277)   |

Optimal grid size for profile fitting: 7 x 7

*** 3D peak analysis started - run 17 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_51.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_51.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_101.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_101.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_151.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_151.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Creating background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_155.img
BACKGROUND INFO: Creating background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_155.img
BACKGROUND INFO: Creating background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_155.rpb
PROFFITPEAK info: 414 peaks in the peak location table
UB fit with 211 obs out of 218 (total:218,skipped:0) (96.79%)
   UB - matrix:
       0.058956    0.090255    0.108845   (  0.000043    0.000113    0.000026 )
      -0.051383   -0.116740    0.049082   (  0.000079    0.000205    0.000047 )
       0.110288   -0.102037    0.040409   (  0.000053    0.000139    0.000032 )
   M - matrix:
       0.018280    0.000066    0.008352   (  0.000015    0.000023    0.000008 )
       0.000066    0.032186   -0.000029   (  0.000023    0.000059    0.000018 )
       0.008352   -0.000029    0.015889   (  0.000008    0.000018    0.000008 )
    unit cell:
      13.072(9)   8.587(6) 14.021(8)       
      89.83(5)  119.34(7)  90.22(6)  
      V = 1372(2) 
UB fit with 211 obs out of 218 (total:218,skipped:0) (96.79%)
   UB - matrix:
       0.058956    0.090255    0.108845   (  0.000043    0.000113    0.000026 )
      -0.051383   -0.116740    0.049082   (  0.000079    0.000205    0.000047 )
       0.110288   -0.102037    0.040409   (  0.000053    0.000139    0.000032 )
   M - matrix:
       0.018280    0.000066    0.008352   (  0.000015    0.000023    0.000008 )
       0.000066    0.032186   -0.000029   (  0.000023    0.000059    0.000018 )
       0.008352   -0.000029    0.015889   (  0.000008    0.000018    0.000008 )
    unit cell:
      13.072(9)   8.587(6) 14.021(8)       
      89.83(5)  119.34(7)  90.22(6)  
      V = 1372(2) 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
   No constraint
   UB - matrix:
       0.059171    0.089208    0.109402   (  0.000053    0.000137    0.000032 )
      -0.051550   -0.116826    0.048445   (  0.000054    0.000141    0.000033 )
       0.110084   -0.102953    0.039806   (  0.000049    0.000126    0.000029 )
   M - matrix:
       0.018277   -0.000033    0.008358   (  0.000014    0.000020    0.000008 )
      -0.000033    0.032206    0.000002   (  0.000020    0.000049    0.000018 )
       0.008358    0.000002    0.015900   (  0.000008    0.000018    0.000008 )
   Constraint
   UB - matrix:
       0.059171    0.089208    0.109402   (  0.000053    0.000137    0.000032 )
      -0.051550   -0.116826    0.048445   (  0.000054    0.000141    0.000033 )
       0.110084   -0.102953    0.039806   (  0.000049    0.000126    0.000029 )
   M - matrix:
       0.018278    0.000000    0.008353   (  0.000028    0.000000    0.000014 )
       0.000000    0.033436    0.000000   (  0.000000    0.000204    0.000000 )
       0.008353    0.000000    0.015825   (  0.000014    0.000000    0.000011 )
UB fit with 217 obs out of 218 (total:218,skipped:0) (99.54%)
    unit cell:
      13.075(7)   8.584(5) 14.018(7)       
      90.05(4)  119.36(6)  89.91(4)  
      V = 1371(1) 
    unit cell:
      13.150(14)   8.47(3)  14.133(9)       
      90.0       119.41(11) 90.0      
      V = 1371(5) 
UB fit with 217 obs out of 218 (total:218,skipped:0) (99.54%)
   UB - matrix:
       0.059171    0.089208    0.109402   (  0.000053    0.000137    0.000032 )
      -0.051550   -0.116826    0.048445   (  0.000054    0.000141    0.000033 )
       0.110084   -0.102953    0.039806   (  0.000049    0.000126    0.000029 )
   M - matrix:
       0.018277   -0.000033    0.008358   (  0.000014    0.000020    0.000008 )
      -0.000033    0.032206    0.000002   (  0.000020    0.000049    0.000018 )
       0.008358    0.000002    0.015900   (  0.000008    0.000018    0.000008 )
    unit cell:
      13.075(7)   8.584(5) 14.018(7)       
      90.05(4)  119.36(6)  89.91(4)  
      V = 1371(1) 
OTKP changes: 122 1 1 1 
OTKP changes: 122 1 1 1 
OTKP changes: 122 1 1 1 
OTKP changes: 122 1 1 1 
OTKP changes: 122 1 1 1 
   No constraint
   UB - matrix:
       0.059172    0.089206    0.109403   (  0.000053    0.000137    0.000032 )
      -0.051551   -0.116826    0.048444   (  0.000054    0.000141    0.000033 )
       0.110084   -0.102954    0.039805   (  0.000049    0.000126    0.000029 )
   M - matrix:
       0.018277   -0.000033    0.008358   (  0.000014    0.000020    0.000008 )
      -0.000033    0.032206    0.000002   (  0.000020    0.000049    0.000018 )
       0.008358    0.000002    0.015900   (  0.000008    0.000018    0.000008 )
   Constraint
   UB - matrix:
       0.059172    0.089206    0.109403   (  0.000053    0.000137    0.000032 )
      -0.051551   -0.116826    0.048444   (  0.000054    0.000141    0.000033 )
       0.110084   -0.102954    0.039805   (  0.000049    0.000126    0.000029 )
   M - matrix:
       0.018278    0.000000    0.008353   (  0.000028    0.000000    0.000014 )
       0.000000    0.033436    0.000000   (  0.000000    0.000204    0.000000 )
       0.008353    0.000000    0.015825   (  0.000014    0.000000    0.000011 )
UB fit with 217 obs out of 218 (total:218,skipped:0) (99.54%)
    unit cell:
      13.075(7)   8.584(5) 14.018(7)       
      90.05(4)  119.36(6)  89.91(4)  
      V = 1371(1) 
    unit cell:
      13.150(14)   8.47(3)  14.133(9)       
      90.0       119.41(11) 90.0      
      V = 1371(5) 
218 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_17"
Run 17 Omega scan: (-164.000 - -62.000,204 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=44.000)
HKL list info: 1375 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.059172    0.089206    0.109403   (  0.000053    0.000137    0.000032 )
      -0.051551   -0.116826    0.048444   (  0.000054    0.000141    0.000033 )
       0.110084   -0.102954    0.039805   (  0.000049    0.000126    0.000029 )
   M - matrix:
       0.018277   -0.000033    0.008358   (  0.000014    0.000020    0.000008 )
      -0.000033    0.032206    0.000002   (  0.000020    0.000049    0.000018 )
       0.008358    0.000002    0.015900   (  0.000008    0.000018    0.000008 )
   Constraint
   UB - matrix:
       0.059172    0.089206    0.109403   (  0.000053    0.000137    0.000032 )
      -0.051551   -0.116826    0.048444   (  0.000054    0.000141    0.000033 )
       0.110084   -0.102954    0.039805   (  0.000049    0.000126    0.000029 )
   M - matrix:
       0.018278    0.000000    0.008353   (  0.000028    0.000000    0.000014 )
       0.000000    0.033436    0.000000   (  0.000000    0.000204    0.000000 )
       0.008353    0.000000    0.015825   (  0.000014    0.000000    0.000011 )
UB fit with 217 obs out of 218 (total:218,skipped:0) (99.54%)
    unit cell:
      13.075(7)   8.584(5) 14.018(7)       
      90.05(4)  119.36(6)  89.91(4)  
      V = 1371(1) 
    unit cell:
      13.150(14)   8.47(3)  14.133(9)       
      90.0       119.41(11) 90.0      
      V = 1371(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 212 obs out of 218 (total:218,skipped:0) (97.25%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_155.rpb
50 of 377 peaks identified as outliers and rejected
327 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
327 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17.tabbin file
327 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_17.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.94- 1.63  |        33    |    1.117 ( 0.117)   |    0.887 ( 0.133)   |    0.622 ( 0.287)   |
  1.61- 1.46  |        33    |    1.116 ( 0.199)   |    0.820 ( 0.172)   |    0.578 ( 0.249)   |
  1.43- 1.33  |        33    |    1.084 ( 0.164)   |    0.731 ( 0.082)   |    0.650 ( 0.193)   |
  1.33- 1.23  |        33    |    1.031 ( 0.179)   |    0.725 ( 0.118)   |    0.598 ( 0.166)   |
  1.23- 1.14  |        33    |    1.101 ( 0.163)   |    0.853 ( 0.154)   |    0.631 ( 0.150)   |
  1.14- 1.03  |        33    |    1.105 ( 0.207)   |    0.919 ( 0.184)   |    0.682 ( 0.237)   |
  1.03- 0.97  |        33    |    1.137 ( 0.197)   |    1.063 ( 0.175)   |    0.651 ( 0.182)   |
  0.97- 0.92  |        33    |    1.097 ( 0.160)   |    1.093 ( 0.152)   |    0.796 ( 0.174)   |
  0.92- 0.89  |        33    |    1.111 ( 0.192)   |    1.197 ( 0.112)   |    0.884 ( 0.252)   |
  0.89- 0.83  |        30    |    1.120 ( 0.188)   |    1.078 ( 0.205)   |    1.137 ( 0.401)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.94- 0.83  |       327    |    1.102 ( 0.180)   |    0.935 ( 0.217)   |    0.719 ( 0.287)   |

Optimal grid size for profile fitting: 9 x 9

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
UB fit with 327 obs out of 327 (total:327,skipped:0) (100.00%)
   UB - matrix:
       0.059191    0.089231    0.109458   (  0.000030    0.000077    0.000019 )
      -0.051542   -0.117273    0.048567   (  0.000037    0.000096    0.000023 )
       0.110166   -0.102998    0.039774   (  0.000030    0.000077    0.000019 )
   M - matrix:
       0.018297   -0.000021    0.008358   (  0.000008    0.000012    0.000005 )
      -0.000021    0.032324   -0.000025   (  0.000012    0.000031    0.000011 )
       0.008358   -0.000025    0.015922   (  0.000005    0.000011    0.000005 )
    unit cell:
      13.062(5)   8.569(3) 14.003(5)       
      89.95(3)  119.32(4)  89.98(3)  
      V = 1366.5(8) 
OTKP changes: 327 1 1 1 
OTKP changes: 327 1 1 1 
OTKP changes: 327 1 1 1 
OTKP changes: 327 1 1 1 
OTKP changes: 327 1 1 1 
   No constraint
   UB - matrix:
       0.059188    0.089259    0.109444   (  0.000029    0.000077    0.000019 )
      -0.051538   -0.117273    0.048585   (  0.000037    0.000097    0.000023 )
       0.110171   -0.102973    0.039790   (  0.000029    0.000077    0.000019 )
   M - matrix:
       0.018297   -0.000018    0.008357   (  0.000008    0.000012    0.000005 )
      -0.000018    0.032324   -0.000026   (  0.000012    0.000031    0.000011 )
       0.008357   -0.000026    0.015922   (  0.000005    0.000011    0.000005 )
   Constraint
   UB - matrix:
       0.059188    0.089259    0.109444   (  0.000029    0.000077    0.000019 )
      -0.051538   -0.117273    0.048585   (  0.000037    0.000097    0.000023 )
       0.110171   -0.102973    0.039790   (  0.000029    0.000077    0.000019 )
   M - matrix:
       0.018251    0.000000    0.008339   (  0.000017    0.000000    0.000009 )
       0.000000    0.033665    0.000000   (  0.000000    0.000126    0.000000 )
       0.008339    0.000000    0.015857   (  0.000009    0.000000    0.000007 )
UB fit with 327 obs out of 327 (total:327,skipped:0) (100.00%)
    unit cell:
      13.062(5)   8.569(3) 14.003(5)       
      89.95(3)  119.32(4)  89.99(3)  
      V = 1366.5(8) 
    unit cell:
      13.156(9)   8.443(16) 14.114(6)       
      90.0      119.35(7)   90.0      
      V = 1367(3) 

*** 3D peak analysis started - run 17 (2nd cycle) ***
Run 17 Omega scan: (-164.000 - -62.000,204 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=44.000)
HKL list info: 1368 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.059188    0.089259    0.109444   (  0.000029    0.000077    0.000019 )
      -0.051538   -0.117273    0.048585   (  0.000037    0.000097    0.000023 )
       0.110171   -0.102973    0.039790   (  0.000029    0.000077    0.000019 )
   M - matrix:
       0.018297   -0.000018    0.008357   (  0.000008    0.000012    0.000005 )
      -0.000018    0.032324   -0.000026   (  0.000012    0.000031    0.000011 )
       0.008357   -0.000026    0.015922   (  0.000005    0.000011    0.000005 )
   Constraint
   UB - matrix:
       0.059188    0.089259    0.109444   (  0.000029    0.000077    0.000019 )
      -0.051538   -0.117273    0.048585   (  0.000037    0.000097    0.000023 )
       0.110171   -0.102973    0.039790   (  0.000029    0.000077    0.000019 )
   M - matrix:
       0.018251    0.000000    0.008339   (  0.000017    0.000000    0.000009 )
       0.000000    0.033665    0.000000   (  0.000000    0.000126    0.000000 )
       0.008339    0.000000    0.015857   (  0.000009    0.000000    0.000007 )
UB fit with 327 obs out of 327 (total:327,skipped:0) (100.00%)
    unit cell:
      13.062(5)   8.569(3) 14.003(5)       
      89.95(3)  119.32(4)  89.99(3)  
      V = 1366.5(8) 
    unit cell:
      13.156(9)   8.443(16) 14.114(6)       
      90.0      119.35(7)   90.0      
      V = 1367(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 323 obs out of 327 (total:327,skipped:0) (98.78%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_155.rpb
39 of 374 peaks identified as outliers and rejected
335 peaks stored in the peak table
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
335 peaks saved into the D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17.tabbin file
335 profiles saved into the file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_17.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.93- 1.60  |        34    |    1.104 ( 0.108)   |    0.888 ( 0.148)   |    0.642 ( 0.311)   |
  1.59- 1.43  |        34    |    1.089 ( 0.171)   |    0.807 ( 0.163)   |    0.569 ( 0.244)   |
  1.43- 1.32  |        34    |    1.098 ( 0.196)   |    0.753 ( 0.115)   |    0.616 ( 0.211)   |
  1.32- 1.21  |        34    |    1.023 ( 0.160)   |    0.772 ( 0.167)   |    0.623 ( 0.180)   |
  1.21- 1.14  |        34    |    1.140 ( 0.226)   |    0.847 ( 0.154)   |    0.645 ( 0.189)   |
  1.14- 1.02  |        34    |    1.096 ( 0.174)   |    0.945 ( 0.158)   |    0.677 ( 0.240)   |
  1.02- 0.97  |        34    |    1.119 ( 0.205)   |    1.059 ( 0.187)   |    0.692 ( 0.155)   |
  0.97- 0.92  |        34    |    1.112 ( 0.165)   |    1.110 ( 0.141)   |    0.798 ( 0.212)   |
  0.92- 0.89  |        34    |    1.138 ( 0.197)   |    1.161 ( 0.134)   |    0.907 ( 0.229)   |
  0.89- 0.83  |        29    |    1.059 ( 0.179)   |    1.056 ( 0.216)   |    0.939 ( 0.336)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.93- 0.83  |       335    |    1.098 ( 0.184)   |    0.938 ( 0.213)   |    0.707 ( 0.263)   |

Optimal grid size for profile fitting: 9 x 9


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-10.4  |       371    |    1.107 ( 0.165)   |    0.971 ( 0.232)   |    0.700 ( 0.272)   |
 10.4-12.9  |       371    |    1.108 ( 0.179)   |    0.968 ( 0.225)   |    0.692 ( 0.263)   |
 12.9-16.3  |       371    |    1.106 ( 0.177)   |    0.956 ( 0.224)   |    0.701 ( 0.308)   |
 16.3-19.6  |       371    |    1.107 ( 0.185)   |    0.965 ( 0.231)   |    0.712 ( 0.355)   |
 19.6-22.1  |       371    |    1.116 ( 0.181)   |    0.917 ( 0.224)   |    0.674 ( 0.280)   |
 22.1-24.4  |       371    |    1.124 ( 0.196)   |    0.919 ( 0.220)   |    0.658 ( 0.262)   |
 24.5-27.7  |       371    |    1.127 ( 0.181)   |    0.908 ( 0.207)   |    0.638 ( 0.268)   |
 27.7-32.3  |       371    |    1.137 ( 0.217)   |    0.883 ( 0.208)   |    0.655 ( 0.245)   |
 32.3-35.0  |       371    |    1.121 ( 0.211)   |    0.833 ( 0.210)   |    0.634 ( 0.223)   |
 35.0-44.0  |       375    |    1.143 ( 0.218)   |    0.804 ( 0.195)   |    0.577 ( 0.188)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-44.0  |      3714    |    1.120 ( 0.192)   |    0.912 ( 0.225)   |    0.664 ( 0.273)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0010 b=0.98
 e2 dimension: a=-0.0058 b=1.13
 e3 dimension: a=-0.0053 b=1.12

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_16"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_peakhunt_17"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_peakhunt"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        56 lp-corr:        96
Maximum peak integral for reflections I/sig<=    100 - raw:      9088 lp-corr:     12152
Maximum peak integral for reflections I/sig<=  10000 - raw:     29598 lp-corr:     34421
PROFFITPEAK - Finished at Mon Feb 19 09:46:35 2024
PROFFITMAIN - Started at Mon Feb 19 09:46:35 2024
OTKP changes: 3708 5 9 8 
OTKP changes: 3708 5 9 8 
OTKP changes: 3708 5 9 8 
   No constraint
   UB - matrix:
       0.058607    0.090013    0.108884   (  0.000004    0.000007    0.000004 )
      -0.051882   -0.117729    0.048171   (  0.000004    0.000006    0.000004 )
       0.109819   -0.103710    0.039998   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018187   -0.000006    0.008275   (  0.000001    0.000001    0.000001 )
      -0.000006    0.032718   -0.000018   (  0.000001    0.000003    0.000001 )
       0.008275   -0.000018    0.015776   (  0.000001    0.000001    0.000001 )
   Constraint
   UB - matrix:
       0.058607    0.090013    0.108884   (  0.000004    0.000007    0.000004 )
      -0.051882   -0.117729    0.048171   (  0.000004    0.000006    0.000004 )
       0.109819   -0.103710    0.039998   (  0.000005    0.000008    0.000005 )
   M - matrix:
       0.018182    0.000000    0.008272   (  0.000001    0.000000    0.000001 )
       0.000000    0.032738    0.000000   (  0.000000    0.000002    0.000000 )
       0.008272    0.000000    0.015765   (  0.000001    0.000000    0.000001 )
UB fit with 3714 obs out of 3714 (total:3714,skipped:0) (100.00%)
    unit cell:
      13.0921(5)   8.5170(3) 14.0568(5)       
      89.955(3)  119.243(4)  90.010(3)  
      V = 1367.64(9) 
    unit cell:
      13.0935(5)   8.5137(2) 14.0614(5)       
      90.0       119.249(5)  90.0       
      V = 1367.64(7) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed
Run 12 has been already processed
Run 13 has been already processed
Run 14 has been already processed
Run 15 has been already processed
Run 16 has been already processed

*** 3D integration started - run 17 (iprocessrunproffitmain) ***

Discarded reflections (start of 17, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=    -75.32 ph=   -116.00
CCD reject setup (C:\Xcalibur\corrections\od_Synergy_singleat0_CuDC8ProZASlit\HyPixArc100_1506221339\HyPixArc100_150622.ccd): valid corners=0 polygons=1
CCD reject setup:
Corner(s): 
Polygon 1: (384,-1), (384,775), (415,775), (415,-1), 
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
   UB - matrix:
       0.058638    0.089852    0.108893   (  0.000011    0.000029    0.000007 )
      -0.051683   -0.117729    0.048306   (  0.000017    0.000043    0.000010 )
       0.109939   -0.103242    0.039999   (  0.000012    0.000032    0.000008 )
   M - matrix:
       0.018196    0.000003    0.008286   (  0.000003    0.000005    0.000002 )
       0.000003    0.032593   -0.000032   (  0.000005    0.000013    0.000004 )
       0.008286   -0.000032    0.015791   (  0.000002    0.000004    0.000002 )
    unit cell:
      13.091(2)    8.5334(13) 14.0530(19)       
      89.902(11) 119.264(15)  90.054(12)  
      V = 1369.6(3) 
OTKP changes: 335 1 1 1 
OTKP changes: 335 1 1 1 
OTKP changes: 335 1 1 1 
OTKP changes: 335 1 1 1 
OTKP changes: 335 1 1 1 
   No constraint
   UB - matrix:
       0.058664    0.089633    0.109003   (  0.000011    0.000028    0.000007 )
      -0.051717   -0.117734    0.048164   (  0.000014    0.000036    0.000009 )
       0.109906   -0.103437    0.039876   (  0.000013    0.000034    0.000008 )
   M - matrix:
       0.018195   -0.000021    0.008286   (  0.000003    0.000005    0.000002 )
      -0.000021    0.032595   -0.000025   (  0.000005    0.000012    0.000004 )
       0.008286   -0.000025    0.015792   (  0.000002    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.058664    0.089633    0.109003   (  0.000011    0.000028    0.000007 )
      -0.051717   -0.117734    0.048164   (  0.000014    0.000036    0.000009 )
       0.109906   -0.103437    0.039876   (  0.000013    0.000034    0.000008 )
   M - matrix:
       0.018185    0.000000    0.008286   (  0.000005    0.000000    0.000003 )
       0.000000    0.032847    0.000000   (  0.000000    0.000038    0.000000 )
       0.008286    0.000000    0.015784   (  0.000003    0.000000    0.000002 )
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
    unit cell:
      13.0917(19)   8.5331(12) 14.0529(17)       
      89.956(10)  119.264(14)  89.978(11)  
      V = 1369.5(3) 
    unit cell:
      13.111(3)   8.509(5) 14.0734(17)       
      90.0      119.28(2)  90.0        
      V = 1369.5(9) 
Run 17 Omega scan: (-164.000 - -62.000,204 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.708)
HKL list info: 1351 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.058664    0.089633    0.109003   (  0.000011    0.000028    0.000007 )
      -0.051717   -0.117734    0.048164   (  0.000014    0.000036    0.000009 )
       0.109906   -0.103437    0.039876   (  0.000013    0.000034    0.000008 )
   M - matrix:
       0.018195   -0.000021    0.008286   (  0.000003    0.000005    0.000002 )
      -0.000021    0.032595   -0.000025   (  0.000005    0.000012    0.000004 )
       0.008286   -0.000025    0.015792   (  0.000002    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.058664    0.089633    0.109003   (  0.000011    0.000028    0.000007 )
      -0.051717   -0.117734    0.048164   (  0.000014    0.000036    0.000009 )
       0.109906   -0.103437    0.039876   (  0.000013    0.000034    0.000008 )
   M - matrix:
       0.018185    0.000000    0.008286   (  0.000005    0.000000    0.000003 )
       0.000000    0.032847    0.000000   (  0.000000    0.000038    0.000000 )
       0.008286    0.000000    0.015784   (  0.000003    0.000000    0.000002 )
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
    unit cell:
      13.0917(19)   8.5331(12) 14.0529(17)       
      89.956(10)  119.264(14)  89.978(11)  
      V = 1369.5(3) 
    unit cell:
      13.111(3)   8.509(5) 14.0734(17)       
      90.0      119.28(2)  90.0        
      V = 1369.5(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 17) *******
   No constraint
   UB - matrix:
       0.058664    0.089633    0.109003   (  0.000011    0.000028    0.000007 )
      -0.051717   -0.117734    0.048164   (  0.000014    0.000036    0.000009 )
       0.109906   -0.103437    0.039876   (  0.000013    0.000034    0.000008 )
   M - matrix:
       0.018195   -0.000021    0.008286   (  0.000003    0.000005    0.000002 )
      -0.000021    0.032595   -0.000025   (  0.000005    0.000012    0.000004 )
       0.008286   -0.000025    0.015792   (  0.000002    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.058664    0.089633    0.109003   (  0.000011    0.000028    0.000007 )
      -0.051717   -0.117734    0.048164   (  0.000014    0.000036    0.000009 )
       0.109906   -0.103437    0.039876   (  0.000013    0.000034    0.000008 )
   M - matrix:
       0.018185    0.000000    0.008286   (  0.000005    0.000000    0.000003 )
       0.000000    0.032847    0.000000   (  0.000000    0.000038    0.000000 )
       0.008286    0.000000    0.015784   (  0.000003    0.000000    0.000002 )
UB fit with 335 obs out of 335 (total:335,skipped:0) (100.00%)
    unit cell:
      13.0917(19)   8.5331(12) 14.0529(17)       
      89.956(10)  119.264(14)  89.978(11)  
      V = 1369.5(3) 
    unit cell:
      13.111(3)   8.509(5) 14.0734(17)       
      90.0      119.28(2)  90.0        
      V = 1369.5(9) 
*** End best per run unit cell (run 17) *******
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
Background parameters (old style):       50       50 SHORT follow:0
X-Stop=     15.00; Dia=      2.30; X off=      6.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -92.07 ka=    -75.32 ph=   -116.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_1.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_51.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_51.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_101.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_101.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_151.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_151.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=204, width=0.500
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=155, end=204,
BACKGROUND INFO: Using background file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_155.img
BACKGROUND INFO: Using background sigma file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_backsig_17_155.img
BACKGROUND INFO: Using background info file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_back_17_155.rpb
iExportProffit_LostReflectionsPerRunMeta_UINFO I run 17: 24 0
Discarded reflections (end of 17, iprocessrunproffitmain):
 24 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 17 ***

Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_1"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_2"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_3"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_4"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_5"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_6"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_7"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_8"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_9"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_10"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_11"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_12"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_13"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_14"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_15"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_16"
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_proffitpeak_17"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.058514    0.089946    0.108934   (  0.000007    0.000010    0.000006 )
      -0.051952   -0.117992    0.048014   (  0.000005    0.000008    0.000005 )
       0.109794   -0.103726    0.040007   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.018178    0.000005    0.008272   (  0.000002    0.000002    0.000001 )
       0.000005    0.032771   -0.000017   (  0.000002    0.000003    0.000002 )
       0.008272   -0.000017    0.015772   (  0.000001    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.058514    0.089946    0.108934   (  0.000007    0.000010    0.000006 )
      -0.051952   -0.117992    0.048014   (  0.000005    0.000008    0.000005 )
       0.109794   -0.103726    0.040007   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.018179    0.000000    0.008273   (  0.000002    0.000000    0.000001 )
       0.000000    0.032802    0.000000   (  0.000000    0.000003    0.000000 )
       0.008273    0.000000    0.015761   (  0.000001    0.000000    0.000001 )
UB fit with 3714 obs out of 3714 (total:3714,skipped:0) (100.00%)
    unit cell:
      13.0956(7)   8.5100(4) 14.0586(7)       
      89.945(4)  119.245(5)  90.036(4)  
      V = 1367.05(12) 
    unit cell:
      13.0969(9)   8.5060(4) 14.0660(9)       
      90.0       119.260(9)  90.0       
      V = 1367.05(15) 
Writing tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
Discarded reflections of currently worked up meta piece:
 24 reflections under beam stop or inside a detector rejection region
Selected discarded reflections during whole meta cycle:
 251 reflections under beam stop or inside a detector rejection region (meta cycle)
Merging .rrpprof files...
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_1.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_2.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_3.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_4.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_5.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_6.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_7.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_8.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_9.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_10.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_11.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_12.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_13.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_14.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_15.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_16.rrpprof
Adding file D:\Service\2024\pgw\ntj\pgw240048\tmp\pgw240048_17.rrpprof
11205 reflections saved to the file D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
PROFFITMAIN - Finished at Mon Feb 19 09:46:36 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (42.90a 64-bit (release 14-04-2023)) * * *
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.713)
Run 17 Omega scan: (-164.000 - -62.000,204 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.708)
55 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=177036.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet: min=-610.6556 max=1920016.0000
PROFFIT INFO: sig(Inet): min=16.7626 max=7931.1592
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=410.92
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     3440    5818    6146    6277    6418    7028    8026    9421   10728   11090   11150
Percent     30.9    52.2    55.1    56.3    57.6    63.0    72.0    84.5    96.2    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10        11205    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall        11205    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    102499          1115        242861.68          68.30     100.00
    102164-     36363          1115         63955.70          33.68     100.00
     36338-     11757          1115         22311.76          19.68     100.00
     11741-      2420          1115          6261.41           9.90     100.00
      2419-       134          1115           751.02           2.58      36.86
       133-        66          1115            83.54           0.50       0.18
        66-       -27          1115            43.04           0.31       0.00
       -27-       -62          1115           -49.85          -0.42       0.00
       -62-       -76          1115           -69.11          -0.49       0.00
       -76-      -611          1115          -130.78          -1.04       0.00
------------------------------------------------------------------------------------
   1920016-      -611         11150         33601.84          13.30      43.70
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.63          1115         83401.53          30.71       44.57
      1.63-      1.41          1115         50577.16          17.65       44.30
      1.41-      1.29          1115         49945.65          14.19       40.72
      1.29-      1.20          1115         36605.28          12.92       45.65
      1.20-      1.13          1115         27991.39          10.32       43.32
      1.13-      1.05          1115         21138.82           8.91       44.30
      1.05-      0.97          1115         20780.46           8.93       40.90
      0.97-      0.91          1115         20893.64          10.59       47.71
      0.91-      0.86          1115         12829.40           8.49       41.26
      0.86-      0.79          1115         11855.07          10.30       44.30
------------------------------------------------------------------------------------
     12.26-      0.79         11150         33601.84          13.30       43.70
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:46:36 2024
Sorting 11150 observations
988 unique observations with >     7.00 F2/sig(F2)
11150 observations in 17 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11       0     201    1572
   12       0      68    1641
   13       0     142    1784
   14       1      78    1862
   15       1      78    1940
   16       1     203    2143
   17       1     203    2346
Total number of frames 2346
Maximum number of 988 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
11150 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      67     176
    4       0      51     228
    5       0      26     255
    6       0      26     282
    7       0      50     333
    8       0      31     365
    9       0      31     397
   10       0      65     463
   11       0      67     531
   12       0      22     554
   13       0      47     602
   14       0      26     629
   15       0      26     656
   16       0      67     724
   17       0      67     792
Total number of frames 792
4292 observations >     7.00 F2/sig(F2)
4292 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      67     788
Total number of frames 788
Frame #115 of 788 skipped from refinement
Frame #154 of 788 skipped from refinement
Frame #168 of 788 skipped from refinement
Frame #194 of 788 skipped from refinement
Frame #499 of 788 skipped from refinement
Frame #558 of 788 skipped from refinement
Frame #579 of 788 skipped from refinement
Frame #684 of 788 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.2 (Out of 4292 removed 144 = 4148, unique = 991)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
4148 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      66     787
Total number of frames 787
Frame #31 of 787 skipped from refinement
Frame #115 of 787 skipped from refinement
Frame #154 of 787 skipped from refinement
Frame #168 of 787 skipped from refinement
Frame #194 of 787 skipped from refinement
Frame #499 of 787 skipped from refinement
Frame #558 of 787 skipped from refinement
Frame #561 of 787 skipped from refinement
Frame #579 of 787 skipped from refinement
Frame #583 of 787 skipped from refinement
Frame #684 of 787 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
991 unique data precomputed (should be 991)
991 unique data with 4148 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.2 (Out of 4148 removed 0 = 4148, unique = 991)
991 unique data precomputed (should be 991)
991 unique data with 4148 observations
RMS deviation of equivalent data = 0.04956
Rint = 0.04262
5 observations identified as outliers and rejected
3354 observations used for refinement and 789 observations used for validation
 Test data:	Rint=   0.04527,  wR=   0.05249
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.03983,  wR=   0.04605,  Acormin=0.974,  Acormax=1.024, Acor_av=1.003
 Test data:	Rint=   0.04408,  wR=   0.05168
 F test:    Probability=0.708, F=     1.046
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03671,  wR=   0.04316,  Acormin=0.945,  Acormax=1.054, Acor_av=0.998
 Test data:	Rint=   0.04014,  wR=   0.04797
 F test:    Probability=0.997, F=     1.255
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03883,  wR=   0.04501,  Acormin=0.951,  Acormax=1.034, Acor_av=1.000
 Test data:	Rint=   0.04350,  wR=   0.05102
 F test:    Probability=0.000, F=     0.842
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03578,  wR=   0.04198,  Acormin=0.936,  Acormax=1.057, Acor_av=0.994
 Test data:	Rint=   0.03958,  wR=   0.04708
 F test:    Probability=0.560, F=     1.013
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03395,  wR=   0.04016,  Acormin=0.923,  Acormax=1.079, Acor_av=0.991
 Test data:	Rint=   0.03629,  wR=   0.04476
 F test:    Probability=0.981, F=     1.190
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03733,  wR=   0.04368,  Acormin=0.939,  Acormax=1.046, Acor_av=1.000
 Test data:	Rint=   0.04248,  wR=   0.05042
 F test:    Probability=0.000, F=     0.726
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03423,  wR=   0.04049,  Acormin=0.916,  Acormax=1.063, Acor_av=0.994
 Test data:	Rint=   0.03834,  wR=   0.04597
 F test:    Probability=0.000, F=     0.887
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03293,  wR=   0.03921,  Acormin=0.914,  Acormax=1.081, Acor_av=0.993
 Test data:	Rint=   0.03605,  wR=   0.04415
 F test:    Probability=0.000, F=     0.990
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03197,  wR=   0.03843,  Acormin=0.913,  Acormax=1.097, Acor_av=0.993
 Test data:	Rint=   0.03530,  wR=   0.04330
 F test:    Probability=0.556, F=     1.012
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03328,  wR=   0.03911,  Acormin=0.901,  Acormax=1.059, Acor_av=0.989
 Test data:	Rint=   0.03631,  wR=   0.04399
 F test:    Probability=0.000, F=     0.964
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03274,  wR=   0.03870,  Acormin=0.903,  Acormax=1.068, Acor_av=0.991
 Test data:	Rint=   0.03588,  wR=   0.04342
 F test:    Probability=0.000, F=     0.982
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03168,  wR=   0.03786,  Acormin=0.908,  Acormax=1.084, Acor_av=0.993
 Test data:	Rint=   0.03439,  wR=   0.04218
 F test:    Probability=0.734, F=     1.055
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.03075,  wR=   0.03710,  Acormin=0.907,  Acormax=1.114, Acor_av=0.993
 Test data:	Rint=   0.03331,  wR=   0.04143
 F test:    Probability=0.869, F=     1.101
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.02987,  wR=   0.03650,  Acormin=0.894,  Acormax=1.115, Acor_av=0.993
 Test data:	Rint=   0.03272,  wR=   0.04122
 F test:    Probability=0.884, F=     1.109

Final absorption model (ne=4, no=3):
   Rint=   0.03629, Acormin=0.923, Acormax=1.079, Acor_av=0.991

Combined refinement in use
Rint:    0.04410
There are 776 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 3 (24 parameters)
Refinement control: 799 pars with 319600 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04956
Using Levenberg-Marquardt:    0.00010
New wR=   0.03015
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04262 with corrections    0.02273
Rint for all data:        0.04410 with corrections    0.02429
3 observations identified as outliers and rejected
Cycle 2
wR=   0.02914
Using Levenberg-Marquardt:    0.00001
New wR=   0.02846
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04228 with corrections    0.02177
Rint for all data:        0.04410 with corrections    0.02358
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02846
Using Levenberg-Marquardt:    0.00000
New wR=   0.02825
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04228 with corrections    0.02162
Rint for all data:        0.04410 with corrections    0.02343
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02825
Using Levenberg-Marquardt:    0.00000
New wR=   0.02817
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04228 with corrections    0.02159
Rint for all data:        0.04410 with corrections    0.02340
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02817
Using Levenberg-Marquardt:    0.00000
New wR=   0.02814
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04228 with corrections    0.02159
Rint for all data:        0.04410 with corrections    0.02340
0 observations identified as outliers and rejected
Final wR=   0.02814
Final frame scales: Min=  0.8996 Max=  1.1184
Final absorption correction factors: Amin=  0.9489 Amax=  1.0610
PROFFIT INFO: Inet (after scale3 abspack): min=-559.2235 max=1856748.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.6563 max=8126.7925

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/17 frame:1/204
11150 reflections read from tmp file
448 reflections are rejected (79 as outliers, 369 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    671    581    481    349    171     84     93     84     79

Initial Chi^2=   0.32872
Cycle 1, Chi^2=   0.95463
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.04461*<F2>)^2
Cycle 2, Chi^2=   0.99872
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.03946*<F2>)^2
Cycle 3, Chi^2=   0.99990
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03765*<F2>)^2
Cycle 4, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03684*<F2>)^2
Cycle 5, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03647*<F2>)^2
Cycle 6, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03630*<F2>)^2
Cycle 7, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03622*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03622*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1856748-    102202          1115        241980.91          26.32     100.00
    102108-     35977          1115         63819.56          24.00     100.00
     35976-     11858          1115         22313.18          19.92     100.00
     11844-      2429          1115          6264.78          12.90     100.00
      2421-       133          1115           749.85           3.82      48.97
       133-        65          1115            83.78           0.73       0.27
        65-       -27          1115            42.87           0.44       0.00
       -27-       -61          1115           -49.53          -0.51       0.00
       -61-       -76          1115           -68.87          -0.56       0.00
       -76-      -559          1115          -130.93          -0.97       0.00
------------------------------------------------------------------------------------
   1856748-      -559         11150         33500.56           8.61      44.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.63          1115         83121.67          10.65       45.20
      1.63-      1.41          1115         50548.40           9.96       44.84
      1.41-      1.29          1115         49817.58           8.20       41.26
      1.29-      1.20          1115         36378.68           9.18       47.89
      1.20-      1.13          1115         27935.59           8.12       44.75
      1.13-      1.05          1115         21076.28           7.75       46.46
      1.05-      0.97          1115         20691.72           7.55       42.42
      0.97-      0.91          1115         20847.96           8.80       48.79
      0.91-      0.86          1115         12842.42           7.40       42.15
      0.86-      0.79          1115         11745.29           8.49       45.47
------------------------------------------------------------------------------------
     12.26-      0.79         11150         33500.56           8.61       44.92
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.63          1115         83121.67          10.65       45.20
     12.26-      1.41          2230         66835.04          10.31       45.02
     12.26-      1.29          3345         61162.55           9.61       43.77
     12.26-      1.20          4460         54966.59           9.50       44.80
     12.26-      1.13          5575         49560.39           9.22       44.79
     12.26-      1.05          6690         44813.04           8.98       45.07
     12.26-      0.97          7805         41367.13           8.77       44.69
     12.26-      0.91          8920         38802.24           8.78       45.20
     12.26-      0.86         10035         35917.81           8.62       44.86
     12.26-      0.79         11150         33500.56           8.61       44.92
------------------------------------------------------------------------------------
     12.26-      0.79         11150         33500.56           8.61       44.92
 
Scale applied to data: s=0.538575 (maximum obs:1856748.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.024; Rsigma      0.042:  data 11150  -> merged 2967
With outlier rejection (X-ray)...
Rint      0.023; Rsigma      0.042:  data 11044  -> merged 2967
Rejected total: 106, method kkm 95, method Blessing 11

Completeness
direct cell (a, b, c) = (13.097, 8.506, 14.066), (alpha, beta, gamma) = (90.000, 119.260, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.790542, 12.271338


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      262      262     2.48   100.00      650
   1.86 -    1.45      262      262     4.82   100.00     1262
   1.45 -    1.27      262      262     6.47   100.00     1696
   1.27 -    1.15      262      262     5.99   100.00     1569
   1.15 -    1.06      262      262     4.86   100.00     1273
   1.06 -    1.00      262      262     3.16   100.00      829
   1.00 -    0.95      260      262     3.09    99.24      803
   0.95 -    0.91      261      262     3.30    99.62      860
   0.91 -    0.87      262      262     3.19   100.00      837
   0.87 -    0.84      271      271     2.69   100.00      730
 ---------------------------------------------------------------
  14.05 -    0.84     2626     2629     4.00    99.89    10509
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:46:37 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.095556   8.510035  14.058646  89.9454 119.2448  90.0360 

   11044 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    8.58



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5511   5536   5539   5497   8293   7379   7372  11044


N (int>3sigma) =      0   2382   2382      0   2305   2382   3269   3303   4918


Mean intensity =    0.0   19.0   18.9   -0.0   15.9   12.6   17.7   18.5   18.2


Mean int/sigma =    0.0    8.5    8.5   -0.1    8.0    5.6    8.5    8.6    8.6

Lattice type: C chosen          Volume:      1367.05

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.811   12.985   99.07  101.46  113.97 

Niggli form:     a.a =    60.944      b.b =    61.014      c.c =   168.602
                 b.c =   -15.985      a.c =   -20.146      a.b =   -24.768 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.088    MONOCLINIC C-lattice R(int) = 0.022 [  4021] Vol =   1367.0
Cell:   13.096   8.510  13.757   89.98  116.92   89.96    Volume:      1367.05
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.020 [  3081] Vol =    683.5
Cell:    7.807   7.811  12.985   99.07  101.46  113.97    Volume:       683.52
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5497   5488   5539   5511   8262   7379   7367  11044


N (int>3sigma) =      0   2305   2305      0   2382   2305   3269   3314   4918


Mean intensity =    0.0   15.9   15.9   -0.0   19.0   10.5   17.7   17.3   18.2


Mean int/sigma =    0.0    8.0    8.0   -0.1    8.5    5.3    8.5    8.7    8.6


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.015 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       126   237
 N I>3s  109     5
 <I>    39.6   0.0
 <I/s>  16.8   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.020     3121        13.096 8.510 13.757  89.98 116.92 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.020     3121        22.888 8.510 13.096  89.96 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     3216        13.757 8.510 22.888  90.01 149.32 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.022     3883        13.096 8.510 13.757  89.98 116.92 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.022     3883        22.888 8.510 13.096  89.96 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.022     4021        13.757 8.510 22.888  90.01 149.32 90.02

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.095556   8.510035  13.756899  89.9785 116.9150  89.9640
ZERR    4.00   0.000668   0.000434   0.000378   0.0081   0.0030   0.0041
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1833333-    90087     1273     1270      296    4.3    223993.28    26.16    0.017    0.018
     89658-    31052     1128     1122      296    3.8     54926.17    23.50    0.029    0.032
     30419-    10357     1088     1065      296    3.6     19107.62    19.12    0.042    0.043
     10227-     1726     1128     1092      296    3.7      5057.99    11.78    0.075    0.077
      1717-       81      950      921      296    3.1       508.14     2.86    0.236    0.271
        81-       24      949      943      296    3.2        47.28     0.42    0.780    1.404
        24-       -2     1210     1209      296    4.1         9.01     0.08    0.980    7.088
        -2-      -26     1208     1206      296    4.1       -13.40    -0.12    0.950    5.047
       -26-      -60     1221     1221      296    4.1       -41.79    -0.36    0.731    1.512
       -60-     -400      995      995      303    3.3       -92.07    -0.66    0.519    0.624
-------------------------------------------------------------------------------------------
   1833333-     -400    11150    11044     2967    3.7     33713.90     8.58    0.023    0.024
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.78      765      752      296             2.5     90701.94    11.22    0.014    0.015     0.037
1.77-1.40     1606     1594      296             5.4     58396.76     9.73    0.020    0.021     0.039
1.40-1.21     1912     1900      296             6.4     40523.97     8.78    0.022    0.026     0.041
1.21-1.10     1687     1678      296             5.7     27215.54     7.79    0.026    0.029     0.045
1.10-1.02     1081     1070      296             3.6     23274.14     8.19    0.028    0.030     0.046
1.02-0.96      940      933      296             3.2     19543.41     7.60    0.027    0.029     0.047
0.96-0.91      952      944      296             3.2     19897.93     8.54    0.026    0.027     0.046
0.91-0.87      957      945      296             3.2     13205.91     7.26    0.033    0.035     0.048
0.87-0.83      796      778      296             2.6     11771.60     8.32    0.042    0.038     0.047
0.83-0.79      454      450      303             1.5     10715.27     8.34    0.045    0.046     0.048
------------------------------------------------------------------------------------------------------
 inf-0.79    11150    11044     2967             3.7     33713.90     8.58    0.023    0.024     0.042
 inf-0.84    10608    10509     2626             4.0     34892.52     8.60    0.022    0.024     0.042
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.78      752      296      296  100.0      2.5     90701.94    20.05    0.014    0.024
1.77-1.40     1594      296      296  100.0      5.4     58396.76    24.86    0.020    0.019
1.40-1.21     1900      296      296  100.0      6.4     40523.97    23.38    0.022    0.017
1.21-1.10     1678      296      296  100.0      5.7     27215.54    19.56    0.026    0.020
1.10-1.02     1070      296      296  100.0      3.6     23274.14    16.99    0.028    0.025
1.02-0.96      933      297      296   99.7      3.2     19543.41    14.68    0.027    0.027
0.96-0.91      944      298      296   99.3      3.2     19897.93    16.76    0.026    0.026
0.91-0.87      945      296      296  100.0      3.2     13205.91    13.71    0.033    0.028
0.87-0.83      778      296      296  100.0      2.6     11771.60    14.39    0.042    0.030
0.83-0.79      450      443      303   68.4      1.5     10715.27    11.27    0.045    0.032
--------------------------------------------------------------------------------------------
 inf-0.79    11044     3110     2967   95.4      3.7     33713.90    18.91    0.023    0.022
 inf-0.84    10509     2629     2626   99.9      4.0     34892.52    19.32    0.022    0.022
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050420   -0.089945   -0.108934   (  0.000006    0.000010    0.000006 )
      -0.099966    0.117993   -0.048013   (  0.000005    0.000008    0.000005 )
       0.069788    0.103725   -0.040007   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.017406   -0.000021    0.007500   (  0.000001    0.000002    0.000001 )
      -0.000021    0.032771   -0.000017   (  0.000002    0.000003    0.000002 )
       0.007500   -0.000017    0.015772   (  0.000001    0.000002    0.000001 )
   Constraint
   UB - matrix:
      -0.050420   -0.089945   -0.108934   (  0.000006    0.000010    0.000006 )
      -0.099966    0.117993   -0.048013   (  0.000005    0.000008    0.000005 )
       0.069788    0.103725   -0.040007   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.017393    0.000000    0.007487   (  0.000001    0.000000    0.000001 )
       0.000000    0.032803    0.000000   (  0.000000    0.000003    0.000000 )
       0.007487    0.000000    0.015761   (  0.000001    0.000000    0.000001 )
    unit cell:
      13.0955(7)   8.5100(4) 13.7569(7)       
      89.979(4)  116.915(5)  89.964(4)  
      V = 1367.06(12) 
    unit cell:
      13.0969(8)   8.5060(4) 13.7586(9)       
      90.0       116.887(8)  90.0       
      V = 1367.06(14) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.713)
Run 17 Omega scan: (-164.000 - -62.000,204 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.708)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=177036.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet: min=-463.1974 max=1920016.0000
PROFFIT INFO: sig(Inet): min=26.5319 max=7931.1592
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=410.92
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     3606    6218    6743    7005    7287    8507   10503   13293   15907   16631   16751
Percent     21.5    37.1    40.3    41.8    43.5    50.8    62.7    79.4    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10        11205    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall        11205    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1920016-    184353           560        348018.42          87.25     100.00
    184030-    101986           560        136447.90          49.13     100.00
    101796-     62261           560         80009.33          37.99     100.00
     62166-     36030           560         47066.01          29.11     100.00
     36030-     21724           560         28145.91          22.51     100.00
     21716-     11617           560         15944.73          16.64     100.00
     11610-      5640           560          8354.71          11.83     100.00
      5639-      2343           560          3884.56           7.72     100.00
      2336-       378           560          1212.82           3.91      69.64
       376-      -463           561            87.30           0.46       0.53
------------------------------------------------------------------------------------
   1920016-      -463          5601         66905.24          26.65      87.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.64           560        166021.61          61.18       88.21
      1.64-      1.42           560         94035.77          33.40       84.64
      1.42-      1.29           560        110448.09          32.03       91.07
      1.29-      1.20           560         65861.00          23.63       83.93
      1.20-      1.13           560         58594.47          21.45       87.68
      1.13-      1.05           560         42018.02          17.84       87.32
      1.05-      0.97           560         43534.34          18.72       84.46
      0.97-      0.91           560         37951.05          19.64       88.39
      0.91-      0.86           560         27316.94          18.15       86.61
      0.86-      0.79           561         23348.84          20.44       87.70
------------------------------------------------------------------------------------
     12.26-      0.79          5601         66905.24          26.65       87.00
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:46:37 2024
Sorting 5601 observations
990 unique observations with >     7.00 F2/sig(F2)
5601 observations in 17 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11       1     201    1566
   12       0      68    1635
   13       0     142    1778
   14       1      78    1856
   15       1      78    1934
   16       1     203    2137
   17       1     203    2340
Total number of frames 2340
Maximum number of 990 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
5601 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      31     396
   10       0      65     462
   11       0      67     530
   12       0      22     553
   13       0      47     601
   14       0      26     628
   15       0      26     655
   16       0      67     723
   17       0      67     791
Total number of frames 791
4292 observations >     7.00 F2/sig(F2)
4292 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      67     788
Total number of frames 788
Frame #115 of 788 skipped from refinement
Frame #154 of 788 skipped from refinement
Frame #168 of 788 skipped from refinement
Frame #194 of 788 skipped from refinement
Frame #499 of 788 skipped from refinement
Frame #558 of 788 skipped from refinement
Frame #579 of 788 skipped from refinement
Frame #684 of 788 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.2 (Out of 4292 removed 144 = 4148, unique = 991)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
4148 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      66     787
Total number of frames 787
Frame #31 of 787 skipped from refinement
Frame #115 of 787 skipped from refinement
Frame #154 of 787 skipped from refinement
Frame #168 of 787 skipped from refinement
Frame #194 of 787 skipped from refinement
Frame #499 of 787 skipped from refinement
Frame #558 of 787 skipped from refinement
Frame #561 of 787 skipped from refinement
Frame #579 of 787 skipped from refinement
Frame #583 of 787 skipped from refinement
Frame #684 of 787 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
991 unique data precomputed (should be 991)
991 unique data with 4148 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.2 (Out of 4148 removed 0 = 4148, unique = 991)
991 unique data precomputed (should be 991)
991 unique data with 4148 observations
RMS deviation of equivalent data = 0.04956
Rint = 0.04262
5 observations identified as outliers and rejected
3336 observations used for refinement and 807 observations used for validation
 Test data:	Rint=   0.04298,  wR=   0.05205
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.04063,  wR=   0.04660,  Acormin=0.976,  Acormax=1.018, Acor_av=1.003
 Test data:	Rint=   0.04195,  wR=   0.05083
 F test:    Probability=0.690, F=     1.041
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03762,  wR=   0.04385,  Acormin=0.949,  Acormax=1.058, Acor_av=0.997
 Test data:	Rint=   0.03731,  wR=   0.04609
 F test:    Probability=1.000, F=     1.310
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03962,  wR=   0.04549,  Acormin=0.952,  Acormax=1.036, Acor_av=1.000
 Test data:	Rint=   0.04112,  wR=   0.05041
 F test:    Probability=0.000, F=     0.815
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03672,  wR=   0.04264,  Acormin=0.937,  Acormax=1.060, Acor_av=0.994
 Test data:	Rint=   0.03658,  wR=   0.04546
 F test:    Probability=0.618, F=     1.025
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03462,  wR=   0.04076,  Acormin=0.921,  Acormax=1.079, Acor_av=0.990
 Test data:	Rint=   0.03447,  wR=   0.04287
 F test:    Probability=0.945, F=     1.140
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03818,  wR=   0.04440,  Acormin=0.942,  Acormax=1.038, Acor_av=1.000
 Test data:	Rint=   0.03965,  wR=   0.04855
 F test:    Probability=0.000, F=     0.857
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03508,  wR=   0.04113,  Acormin=0.912,  Acormax=1.071, Acor_av=0.993
 Test data:	Rint=   0.03504,  wR=   0.04374
 F test:    Probability=0.858, F=     1.093
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03360,  wR=   0.03978,  Acormin=0.910,  Acormax=1.086, Acor_av=0.992
 Test data:	Rint=   0.03375,  wR=   0.04210
 F test:    Probability=0.966, F=     1.163
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03252,  wR=   0.03898,  Acormin=0.917,  Acormax=1.078, Acor_av=0.992
 Test data:	Rint=   0.03321,  wR=   0.04150
 F test:    Probability=0.560, F=     1.013
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03533,  wR=   0.04177,  Acormin=0.908,  Acormax=1.062, Acor_av=0.998
 Test data:	Rint=   0.03741,  wR=   0.04573
 F test:    Probability=0.000, F=     0.804
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03265,  wR=   0.03854,  Acormin=0.883,  Acormax=1.080, Acor_av=0.990
 Test data:	Rint=   0.03317,  wR=   0.04130
 F test:    Probability=0.580, F=     1.017
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03148,  wR=   0.03778,  Acormin=0.907,  Acormax=1.095, Acor_av=0.992
 Test data:	Rint=   0.03275,  wR=   0.04058
 F test:    Probability=0.638, F=     1.030
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.03069,  wR=   0.03705,  Acormin=0.905,  Acormax=1.100, Acor_av=0.993
 Test data:	Rint=   0.03242,  wR=   0.04053
 F test:    Probability=0.638, F=     1.030
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.03020,  wR=   0.03674,  Acormin=0.902,  Acormax=1.104, Acor_av=0.993
 Test data:	Rint=   0.03228,  wR=   0.04028
 F test:    Probability=0.552, F=     1.011

Final absorption model (ne=6, no=3):
   Rint=   0.03375, Acormin=0.910, Acormax=1.086, Acor_av=0.992

Combined refinement in use
Rint:    0.04322
There are 776 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 6, max odd order: 3 (37 parameters)
Refinement control: 812 pars with 330078 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04956
Using Levenberg-Marquardt:    0.00010
New wR=   0.03007
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04262 with corrections    0.02259
Rint for all data:        0.04322 with corrections    0.02323
3 observations identified as outliers and rejected
Cycle 2
wR=   0.02903
Using Levenberg-Marquardt:    0.00001
New wR=   0.02847
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04228 with corrections    0.02186
Rint for all data:        0.04322 with corrections    0.02277
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02847
Using Levenberg-Marquardt:    0.00000
New wR=   0.02834
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04228 with corrections    0.02183
Rint for all data:        0.04322 with corrections    0.02273
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02834
Using Levenberg-Marquardt:    0.00000
New wR=   0.02833
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04228 with corrections    0.02189
Rint for all data:        0.04322 with corrections    0.02279
Final wR=   0.02833
Final frame scales: Min=  0.8897 Max=  1.1006
Final absorption correction factors: Amin=  0.9421 Amax=  1.0601
PROFFIT INFO: Inet (after scale3 abspack): min=-448.3068 max=1930698.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=25.6816 max=8157.1567

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/17 frame:1/204
5601 reflections read from tmp file
265 reflections are rejected (81 as outliers, 184 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    344    280    239    178     90     42     46     42     36

Initial Chi^2=   0.37854
Cycle 1, Chi^2=   0.92861
Current error model SIG(F2)^2 =   0.85*(I_RAW + I_BACK)+(0.03059*<F2>)^2
Cycle 2, Chi^2=   0.99436
Current error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.02209*<F2>)^2
Cycle 3, Chi^2=   0.99940
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.01927*<F2>)^2
Cycle 4, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.01812*<F2>)^2
Cycle 5, Chi^2=   1.00006
Current error model SIG(F2)^2 =   1.06*(I_RAW + I_BACK)+(0.01763*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   1.06*(I_RAW + I_BACK)+(0.01742*<F2>)^2
Cycle 7, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.01733*<F2>)^2
Cycle 8, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.01729*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.01729*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1930698-    181777           560        347179.28          44.82     100.00
    181665-    101627           560        136261.10          35.94     100.00
    101600-     62800           560         79932.14          30.25     100.00
     62723-     35725           560         46935.38          24.70     100.00
     35713-     21768           560         28224.56          19.95     100.00
     21723-     11666           560         15867.60          15.21     100.00
     11666-      5579           560          8358.73          10.99     100.00
      5578-      2316           560          3883.98           7.27     100.00
      2311-       379           560          1210.29           3.71      65.18
       378-      -448           561            87.62           0.47       0.00
------------------------------------------------------------------------------------
   1930698-      -448          5601         66782.16          19.33      86.50
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.64           560        166024.75          31.07       87.32
      1.64-      1.42           560         94007.22          24.05       84.29
      1.42-      1.29           560        110285.00          22.54       90.54
      1.29-      1.20           560         65556.67          18.68       83.75
      1.20-      1.13           560         58467.25          17.31       87.50
      1.13-      1.05           560         41906.99          15.00       86.25
      1.05-      0.97           560         43263.94          15.70       83.75
      0.97-      0.91           560         37873.96          16.41       88.39
      0.91-      0.86           560         27377.08          15.45       86.25
      0.86-      0.79           561         23136.67          17.09       86.99
------------------------------------------------------------------------------------
     12.26-      0.79          5601         66782.16          19.33       86.50
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.64           560        166024.75          31.07       87.32
     12.26-      1.42          1120        130015.98          27.56       85.80
     12.26-      1.29          1680        123438.99          25.89       87.38
     12.26-      1.20          2240        108968.41          24.09       86.47
     12.26-      1.13          2800         98868.18          22.73       86.68
     12.26-      1.05          3360         89374.65          21.44       86.61
     12.26-      0.97          3920         82787.40          20.62       86.20
     12.26-      0.91          4480         77173.22          20.09       86.47
     12.26-      0.86          5040         71640.32          19.58       86.45
     12.26-      0.79          5601         66782.16          19.33       86.50
------------------------------------------------------------------------------------
     12.26-      0.79          5601         66782.16          19.33       86.50
 
Scale applied to data: s=0.517947 (maximum obs:1930698.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.023; Rsigma      0.030:  data 5601  -> merged 1484
With outlier rejection (X-ray)...
Rint      0.022; Rsigma      0.030:  data 5553  -> merged 1484
Rejected total: 48, method kkm 41, method Blessing 7

Completeness
direct cell (a, b, c) = (13.097, 8.506, 13.759), (alpha, beta, gamma) = (90.000, 116.887, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791748, 12.271357


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      131      131     2.54   100.00      333
   1.86 -    1.46      131      131     4.80   100.00      629
   1.45 -    1.27      131      131     6.38   100.00      836
   1.27 -    1.15      131      131     6.15   100.00      806
   1.15 -    1.06      131      131     4.84   100.00      634
   1.06 -    1.00      131      131     3.22   100.00      422
   1.00 -    0.95      131      131     3.05   100.00      400
   0.95 -    0.91      130      131     3.35    99.24      435
   0.91 -    0.87      131      131     3.26   100.00      427
   0.87 -    0.84      140      140     2.71   100.00      379
 ---------------------------------------------------------------
  14.05 -    0.84     1318     1319     4.02    99.92     5301
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:46:37 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.095556   8.510035  14.058646  89.9454 119.2448  90.0360 

   11044 Reflections read from file pgw240048_auto.hkl; mean (I/sigma) =    8.58



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5511   5536   5539   5497   8293   7379   7372  11044


N (int>3sigma) =      0   2382   2382      0   2305   2382   3269   3303   4918


Mean intensity =    0.0   19.0   18.9   -0.0   15.9   12.6   17.7   18.5   18.2


Mean int/sigma =    0.0    8.5    8.5   -0.1    8.0    5.6    8.5    8.6    8.6

Lattice type: C chosen          Volume:      1367.05

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.811   12.985   99.07  101.46  113.97 

Niggli form:     a.a =    60.944      b.b =    61.014      c.c =   168.602
                 b.c =   -15.985      a.c =   -20.146      a.b =   -24.768 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.088    MONOCLINIC C-lattice R(int) = 0.022 [  4021] Vol =   1367.0
Cell:   13.096   8.510  13.757   89.98  116.92   89.96    Volume:      1367.05
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.020 [  3081] Vol =    683.5
Cell:    7.807   7.811  12.985   99.07  101.46  113.97    Volume:       683.52
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5497   5488   5539   5511   8262   7379   7367  11044


N (int>3sigma) =      0   2305   2305      0   2382   2305   3269   3314   4918


Mean intensity =    0.0   15.9   15.9   -0.0   19.0   10.5   17.7   17.3   18.2


Mean int/sigma =    0.0    8.0    8.0   -0.1    8.5    5.3    8.5    8.7    8.6


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.015 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       126   237
 N I>3s  109     5
 <I>    39.6   0.0
 <I/s>  16.8   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.020     3121        13.096 8.510 13.757  89.98 116.92 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.020     3121        22.888 8.510 13.096  89.96 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     3216        13.757 8.510 22.888  90.01 149.32 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.022     3883        13.096 8.510 13.757  89.98 116.92 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.022     3883        22.888 8.510 13.096  89.96 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.022     4021        13.757 8.510 22.888  90.01 149.32 90.02

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.095556   8.510035  13.756899  89.9785 116.9150  89.9640
ZERR    4.00   0.000668   0.000434   0.000378   0.0081   0.0030   0.0041
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   1914280-   159049      661      659      148    4.5    320255.05    43.94    0.016    0.016
    156347-    90196      610      601      148    4.1    120577.31    34.44    0.021    0.022
     89684-    51714      581      577      148    3.9     69321.48    28.72    0.027    0.029
     51625-    31107      549      543      148    3.7     39908.51    22.89    0.033    0.037
     30358-    18313      532      526      148    3.6     24604.81    18.93    0.039    0.040
     18254-    10337      556      553      148    3.7     13767.69    14.05    0.053    0.054
     10255-     4880      546      541      148    3.7      7051.18    10.07    0.069    0.073
      4874-     1736      582      576      148    3.9      3167.36     6.53    0.105    0.112
      1717-      193      562      555      148    3.8       784.18     2.67    0.211    0.230
       190-     -336      422      422      152    2.8        52.67     0.30    0.717    1.096
-------------------------------------------------------------------------------------------
   1914280-     -336     5601     5553     1484    3.7     66961.29    19.31    0.022    0.023
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.78      402      391      148             2.6    172782.45    32.03    0.014    0.014     0.020
1.78-1.40      799      795      148             5.4    115427.91    25.37    0.019    0.021     0.026
1.40-1.22      937      935      148             6.3     82995.24    20.49    0.022    0.026     0.030
1.22-1.10      858      856      148             5.8     56240.68    16.81    0.025    0.028     0.035
1.10-1.02      542      541      148             3.7     43428.03    15.69    0.027    0.029     0.040
1.02-0.96      471      469      148             3.2     38923.12    15.25    0.025    0.027     0.041
0.96-0.91      476      473      148             3.2     37451.55    16.26    0.025    0.025     0.039
0.91-0.87      487      485      148             3.3     29202.60    16.01    0.033    0.034     0.041
0.86-0.83      397      381      148             2.6     22098.69    15.70    0.040    0.036     0.041
0.83-0.79      232      227      152             1.5     20807.92    17.16    0.041    0.041     0.039
------------------------------------------------------------------------------------------------------
 inf-0.79     5601     5553     1484             3.7     66961.29    19.31    0.022    0.023     0.030
 inf-0.84     5340     5299     1317             4.0     69124.17    19.40    0.022    0.023     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.78      391      148      148  100.0      2.6    172782.45    55.96    0.014    0.013
1.78-1.40      795      148      148  100.0      5.4    115427.91    64.96    0.019    0.012
1.40-1.22      935      148      148  100.0      6.3     82995.24    54.52    0.022    0.013
1.22-1.10      856      148      148  100.0      5.8     56240.68    42.10    0.025    0.016
1.10-1.02      541      148      148  100.0      3.7     43428.03    32.43    0.027    0.021
1.02-0.96      469      148      148  100.0      3.2     38923.12    29.46    0.025    0.023
0.96-0.91      473      149      148   99.3      3.2     37451.55    31.72    0.025    0.022
0.91-0.87      485      148      148  100.0      3.3     29202.60    30.68    0.033    0.023
0.86-0.83      381      148      148  100.0      2.6     22098.69    26.81    0.040    0.026
0.83-0.79      227      215      152   70.7      1.5     20807.92    23.24    0.041    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     5553     1548     1484   95.9      3.7     66961.29    42.73    0.022    0.016
 inf-0.84     5299     1318     1317   99.9      4.0     69124.17    43.64    0.022    0.016
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_auto_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2\temp\*.*)
AC5 unit cell: 13.09167 8.53311 14.05286 89.95597 119.26433 89.97777
AutoChem5(6498) dir: C:\Program Files\Olex2-1.5-ac5-024
AutoChem5(6498)/Olex2 report: Consult file:"D:\Service\2024\pgw\ntj\pgw240048\struct\olex2_pgw240048_auto\olex2c.log" for further details
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"

Process information (Mon Feb 19 09:46:58 2024)
ID: 15908; threads 107; handles 6789; mem 837532.00 (6934152.00)kB; time: 12w 4d 20h 50m 6s

MEMORY INFO: Memory PF:20507.0, Ph:12178.0, V:6771.0;  
MEMORY INFO: Process info - Handles: 6790, Memory: PF:817.9,peak PF: 1472.8, WS: 616.4, peak WS: 1279.1
MEMORY INFO: RED G:3.7,H:6.0 (#4912),V:177.4 (#29)
MEMORY INFO: Tracker: RED 176.2 (#10)
MEMORY INFO: Image pool: RED 14.2/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
Video thread started
ABS INFO: Face list (faces=11) exported to D:\Service\2024\pgw\ntj\pgw240048\pgw240048.CAP_shape
Video thread finished
Start settings for finalizer2, chemical formula from:
D:\Service\2024\pgw\ntj\pgw240048\expinfo\pgw240048_sample.ini
C6 H16 Cu2 O10
AC5 unit cell: 13.08802 8.51002 14.05367 90.03485 119.22075 89.96747
INPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_auto.rrpprof
OUTPUT: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice (extinction condition applied)
Machine error default setting:   0.0000
Outlier rejection type: X-ray
Rejection parameter default setting (X-ray): KKM   0.5000 Blessing   6.0000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Automatic use of scale3 abspack active!
SCALE3 ABSPACK PARS: Laue:2; Friedel:1;
cycles:5; Levenberg-Marq.:0.00000; Sig-cutoff:7.00000
scale restraint esd:0.20000; detector xy correction restraint esd:0.20000; frames in group:4
Detector xy correction grid 4x4, image size 800x775
Is frame scaling 1; Is detector xy correction 0;
Spherical harmonics order: even:4; odd:0
***************************************************************************************
Numeric absorption correction active!
Chemical formula: C6 H16 Cu2 O10
Absorption coefficient (mm-1): 4.24351
Type: Analytical numeric absorption correction using a multifaceted crystal (model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897))
***************************************************************************************
DELETE INFO: Deleting cif file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.cif)
DELETE INFO: Deleting cif_od file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.cif_od)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_cover.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_rint.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_fa_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.grl)
DELETE INFO: Deleting ins file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.ins)
DELETE INFO: Deleting eqv file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.eqv)
DELETE INFO: Deleting hkl file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.hkl)
DELETE INFO: Deleting hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.hklgral)
DELETE INFO: Deleting p4p file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.p4pgral)
DELETE INFO: Deleting rint file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.rint)
DELETE INFO: Deleting rint_redun file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.errmod)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Transmission factors (analytical): min=   0.77887 ; max=   0.83819
t-bar                            : min=   0.04008 ; max=   0.05635
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Transmission factors (analytical): min=   0.77906 ; max=   0.83693
t-bar                            : min=   0.04039 ; max=   0.05626
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Transmission factors (analytical): min=   0.75874 ; max=   0.82125
t-bar                            : min=   0.04514 ; max=   0.06395
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Transmission factors (analytical): min=   0.76499 ; max=   0.82593
t-bar                            : min=   0.04354 ; max=   0.06165
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Transmission factors (analytical): min=   0.79103 ; max=   0.83915
t-bar                            : min=   0.03981 ; max=   0.05343
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Transmission factors (analytical): min=   0.76973 ; max=   0.81496
t-bar                            : min=   0.04742 ; max=   0.05964
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Transmission factors (analytical): min=   0.76868 ; max=   0.82271
t-bar                            : min=   0.04473 ; max=   0.06014
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Transmission factors (analytical): min=   0.77704 ; max=   0.83711
t-bar                            : min=   0.04153 ; max=   0.05850
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Transmission factors (analytical): min=   0.77889 ; max=   0.83009
t-bar                            : min=   0.04324 ; max=   0.05735
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Transmission factors (analytical): min=   0.78457 ; max=   0.83320
t-bar                            : min=   0.04128 ; max=   0.05570
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Transmission factors (analytical): min=   0.76664 ; max=   0.83292
t-bar                            : min=   0.04108 ; max=   0.06018
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Transmission factors (analytical): min=   0.80548 ; max=   0.84107
t-bar                            : min=   0.03922 ; max=   0.05004
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Transmission factors (analytical): min=   0.76504 ; max=   0.81755
t-bar                            : min=   0.04540 ; max=   0.06119
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Transmission factors (analytical): min=   0.79443 ; max=   0.83611
t-bar                            : min=   0.04043 ; max=   0.05296
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
Transmission factors (analytical): min=   0.78711 ; max=   0.83954
t-bar                            : min=   0.03975 ; max=   0.05466
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.713)
Transmission factors (analytical): min=   0.76557 ; max=   0.82226
t-bar                            : min=   0.04489 ; max=   0.06167
Run 17 Omega scan: (-164.000 - -62.000,204 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.708)
Transmission factors (analytical): min=   0.76304 ; max=   0.82175
t-bar                            : min=   0.04470 ; max=   0.06210
55 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=177036.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet (including numeric abs.): min=-769.4545 max=2428254.0000
PROFFIT INFO: sig(Inet) (including numeric abs.): min=20.1865 max=9889.7910
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=410.92
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     3440    5818    6146    6277    6418    7028    8026    9421   10728   11090   11150
Percent     30.9    52.2    55.1    56.3    57.6    63.0    72.0    84.5    96.2    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10        11205    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall        11205    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   2428254-    126402          1115        302842.72          68.30     100.00
    126351-     45085          1115         79639.85          33.64     100.00
     45026-     14709          1115         27748.70          19.73     100.00
     14703-      2994          1115          7789.57           9.90     100.00
      2993-       167          1115           933.42           2.58      36.86
       167-        82          1115           104.00           0.50       0.18
        82-       -34          1115            53.45           0.31       0.00
       -34-       -77          1115           -61.98          -0.42       0.00
       -77-       -95          1115           -86.05          -0.49       0.00
       -95-      -769          1115          -163.36          -1.04       0.00
------------------------------------------------------------------------------------
   2428254-      -769         11150         41880.03          13.30      43.70
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.63          1115        104026.96          30.71       44.57
      1.63-      1.41          1115         63138.54          17.65       44.30
      1.41-      1.29          1115         62263.32          14.19       40.72
      1.29-      1.20          1115         45645.81          12.92       45.65
      1.20-      1.13          1115         34920.75          10.32       43.32
      1.13-      1.05          1115         26330.63           8.91       44.30
      1.05-      0.97          1115         25931.86           8.93       40.90
      0.97-      0.91          1115         25980.06          10.59       47.71
      0.91-      0.86          1115         15907.55           8.49       41.26
      0.86-      0.79          1115         14654.84          10.30       44.30
------------------------------------------------------------------------------------
     12.26-      0.79         11150         41880.03          13.30       43.70
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:51:24 2024
Sorting 11150 observations
988 unique observations with >     7.00 F2/sig(F2)
11150 observations in 17 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     201     520
    4       1     153     673
    5       1      78     751
    6       1      79     830
    7       0     152     983
    8       1      95    1078
    9       0      94    1173
   10       0     196    1370
   11       0     201    1572
   12       0      68    1641
   13       0     142    1784
   14       1      78    1862
   15       1      78    1940
   16       1     203    2143
   17       1     203    2346
Total number of frames 2346
Maximum number of 988 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
11150 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      67     176
    4       0      51     228
    5       0      26     255
    6       0      26     282
    7       0      50     333
    8       0      31     365
    9       0      31     397
   10       0      65     463
   11       0      67     531
   12       0      22     554
   13       0      47     602
   14       0      26     629
   15       0      26     656
   16       0      67     724
   17       0      67     792
Total number of frames 792
4292 observations >     7.00 F2/sig(F2)
4292 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      67     788
Total number of frames 788
Frame #115 of 788 skipped from refinement
Frame #154 of 788 skipped from refinement
Frame #168 of 788 skipped from refinement
Frame #194 of 788 skipped from refinement
Frame #499 of 788 skipped from refinement
Frame #558 of 788 skipped from refinement
Frame #579 of 788 skipped from refinement
Frame #684 of 788 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.2 (Out of 4292 removed 144 = 4148, unique = 991)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
4148 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      66     787
Total number of frames 787
Frame #31 of 787 skipped from refinement
Frame #115 of 787 skipped from refinement
Frame #154 of 787 skipped from refinement
Frame #168 of 787 skipped from refinement
Frame #194 of 787 skipped from refinement
Frame #499 of 787 skipped from refinement
Frame #558 of 787 skipped from refinement
Frame #561 of 787 skipped from refinement
Frame #579 of 787 skipped from refinement
Frame #583 of 787 skipped from refinement
Frame #684 of 787 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
991 unique data precomputed (should be 991)
991 unique data with 4148 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.2 (Out of 4148 removed 0 = 4148, unique = 991)
991 unique data precomputed (should be 991)
991 unique data with 4148 observations
RMS deviation of equivalent data = 0.04923
Rint = 0.04246
5 observations identified as outliers and rejected
3300 observations used for refinement and 843 observations used for validation
 Test data:	Rint=   0.04114,  wR=   0.04627
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.04042,  wR=   0.04682,  Acormin=0.965,  Acormax=1.035, Acor_av=1.000
 Test data:	Rint=   0.04059,  wR=   0.04675
 F test:    Probability=0.598, F=     1.020
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03682,  wR=   0.04337,  Acormin=0.933,  Acormax=1.051, Acor_av=0.994
 Test data:	Rint=   0.03789,  wR=   0.04463
 F test:    Probability=0.973, F=     1.165
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03973,  wR=   0.04589,  Acormin=0.959,  Acormax=1.048, Acor_av=0.998
 Test data:	Rint=   0.04015,  wR=   0.04648
 F test:    Probability=0.000, F=     0.882
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03624,  wR=   0.04239,  Acormin=0.932,  Acormax=1.055, Acor_av=0.992
 Test data:	Rint=   0.03730,  wR=   0.04412
 F test:    Probability=0.584, F=     1.017
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03429,  wR=   0.04055,  Acormin=0.912,  Acormax=1.061, Acor_av=0.990
 Test data:	Rint=   0.03583,  wR=   0.04317
 F test:    Probability=0.861, F=     1.090
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03837,  wR=   0.04458,  Acormin=0.946,  Acormax=1.060, Acor_av=0.999
 Test data:	Rint=   0.03944,  wR=   0.04610
 F test:    Probability=0.000, F=     0.895
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03487,  wR=   0.04105,  Acormin=0.927,  Acormax=1.063, Acor_av=0.991
 Test data:	Rint=   0.03591,  wR=   0.04302
 F test:    Probability=0.817, F=     1.075
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03338,  wR=   0.03950,  Acormin=0.912,  Acormax=1.082, Acor_av=0.992
 Test data:	Rint=   0.03531,  wR=   0.04290
 F test:    Probability=0.880, F=     1.099
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03250,  wR=   0.03881,  Acormin=0.914,  Acormax=1.099, Acor_av=0.992
 Test data:	Rint=   0.03497,  wR=   0.04228
 F test:    Probability=0.882, F=     1.100
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03397,  wR=   0.03970,  Acormin=0.889,  Acormax=1.066, Acor_av=0.988
 Test data:	Rint=   0.03498,  wR=   0.04167
 F test:    Probability=0.896, F=     1.107
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03329,  wR=   0.03910,  Acormin=0.889,  Acormax=1.084, Acor_av=0.989
 Test data:	Rint=   0.03431,  wR=   0.04124
 F test:    Probability=0.953, F=     1.145
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03198,  wR=   0.03803,  Acormin=0.905,  Acormax=1.096, Acor_av=0.993
 Test data:	Rint=   0.03397,  wR=   0.04105
 F test:    Probability=0.539, F=     1.008
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.03119,  wR=   0.03731,  Acormin=0.895,  Acormax=1.132, Acor_av=0.993
 Test data:	Rint=   0.03357,  wR=   0.04043
 F test:    Probability=0.564, F=     1.013
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.03037,  wR=   0.03666,  Acormin=0.885,  Acormax=1.121, Acor_av=0.993
 Test data:	Rint=   0.03284,  wR=   0.04033
 F test:    Probability=0.645, F=     1.031

Final absorption model (ne=8, no=1):
   Rint=   0.03431, Acormin=0.889, Acormax=1.084, Acor_av=0.989

Combined refinement in use
Rint:    0.04393
There are 776 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 1 (47 parameters)
Refinement control: 822 pars with 338253 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04923
Using Levenberg-Marquardt:    0.00010
New wR=   0.02982
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04246 with corrections    0.02239
Rint for all data:        0.04393 with corrections    0.02394
3 observations identified as outliers and rejected
Cycle 2
wR=   0.02879
Using Levenberg-Marquardt:    0.00001
New wR=   0.02814
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04211 with corrections    0.02152
Rint for all data:        0.04393 with corrections    0.02334
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02814
Using Levenberg-Marquardt:    0.00000
New wR=   0.02793
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04211 with corrections    0.02139
Rint for all data:        0.04393 with corrections    0.02320
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02793
Using Levenberg-Marquardt:    0.00000
New wR=   0.02785
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04211 with corrections    0.02139
Rint for all data:        0.04393 with corrections    0.02320
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02785
Using Levenberg-Marquardt:    0.00000
New wR=   0.02781
There are 16 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04211 with corrections    0.02141
Rint for all data:        0.04393 with corrections    0.02322
0 observations identified as outliers and rejected
Final wR=   0.02781
Final frame scales: Min=  0.8885 Max=  1.1079
Final absorption correction factors: Amin=  0.9663 Amax=  1.0497
PROFFIT INFO: Inet (after scale3 abspack): min=-701.8513 max=2300795.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=19.2727 max=10187.8311

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/17 frame:1/204
11150 reflections read from tmp file
445 reflections are rejected (74 as outliers, 371 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    669    586    477    349    171     84     95     82     80

Initial Chi^2=   0.32818
Cycle 1, Chi^2=   0.95409
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.04442*<F2>)^2
Cycle 2, Chi^2=   0.99865
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(0.03917*<F2>)^2
Cycle 3, Chi^2=   0.99989
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03731*<F2>)^2
Cycle 4, Chi^2=   1.00006
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(0.03647*<F2>)^2
Cycle 5, Chi^2=   1.00005
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03609*<F2>)^2
Cycle 6, Chi^2=   1.00003
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03591*<F2>)^2
Cycle 7, Chi^2=   1.00001
Current error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03582*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   0.42*(I_RAW + I_BACK)+(0.03582*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   2300796-    127219          1115        301729.77          26.59     100.00
    127174-     44631          1115         79480.49          24.19     100.00
     44548-     14693          1115         27755.18          20.02     100.00
     14693-      3010          1115          7789.44          12.93     100.00
      3009-       166          1115           932.11           3.82      48.79
       166-        81          1115           104.26           0.73       0.27
        81-       -33          1115            53.33           0.44       0.00
       -33-       -76          1115           -61.60          -0.51       0.00
       -76-       -95          1115           -85.79          -0.56       0.00
       -95-      -702          1115          -163.00          -0.97       0.00
------------------------------------------------------------------------------------
   2300796-      -702         11150         41753.42           8.67      44.91
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.63          1115        103898.96          10.75       45.11
      1.63-      1.41          1115         63068.44          10.05       44.84
      1.41-      1.29          1115         62085.68           8.26       41.26
      1.29-      1.20          1115         45338.93           9.24       47.80
      1.20-      1.13          1115         34783.47           8.17       44.75
      1.13-      1.05          1115         26247.62           7.79       46.46
      1.05-      0.97          1115         25724.66           7.59       42.42
      0.97-      0.91          1115         25899.99           8.86       48.79
      0.91-      0.86          1115         15943.38           7.44       42.15
      0.86-      0.79          1115         14543.06           8.54       45.47
------------------------------------------------------------------------------------
     12.26-      0.79         11150         41753.42           8.67       44.91
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.63          1115        103898.96          10.75       45.11
     12.26-      1.41          2230         83483.70          10.40       44.98
     12.26-      1.29          3345         76351.03           9.69       43.74
     12.26-      1.20          4460         68598.00           9.58       44.75
     12.26-      1.13          5575         61835.10           9.29       44.75
     12.26-      1.05          6690         55903.85           9.04       45.04
     12.26-      0.97          7805         51592.54           8.84       44.66
     12.26-      0.91          8920         48380.97           8.84       45.18
     12.26-      0.86         10035         44776.79           8.68       44.84
     12.26-      0.79         11150         41753.42           8.67       44.91
------------------------------------------------------------------------------------
     12.26-      0.79         11150         41753.42           8.67       44.91
 
ABS INFO: Face list exported to D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.p4p
Scale applied to data: s=0.434632 (maximum obs:2300795.500,used system gain:1.0)!

Without outlier rejection...
Rint      0.023; Rsigma      0.042:  data 11150  -> merged 2967
With outlier rejection (X-ray)...
Rint      0.022; Rsigma      0.041:  data 11050  -> merged 2967
Rejected total: 100, method kkm 90, method Blessing 10

Completeness
direct cell (a, b, c) = (13.097, 8.506, 14.066), (alpha, beta, gamma) = (90.000, 119.260, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.790542, 12.271338


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      262      262     2.49   100.00      652
   1.86 -    1.45      262      262     4.82   100.00     1263
   1.45 -    1.27      262      262     6.48   100.00     1698
   1.27 -    1.15      262      262     5.99   100.00     1569
   1.15 -    1.06      262      262     4.86   100.00     1273
   1.06 -    1.00      262      262     3.17   100.00      830
   1.00 -    0.95      260      262     3.09    99.24      803
   0.95 -    0.91      261      262     3.29    99.62      859
   0.91 -    0.87      262      262     3.19   100.00      837
   0.87 -    0.84      271      271     2.70   100.00      731
 ---------------------------------------------------------------
  14.05 -    0.84     2626     2629     4.00    99.89    10515
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:51:25 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.095556   8.510035  14.058646  89.9454 119.2448  90.0360 

   11050 Reflections read from file pgw240048_fa.hkl; mean (I/sigma) =    8.64



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5515   5539   5540   5503   8297   7383   7377  11050


N (int>3sigma) =      0   2383   2383      0   2308   2383   3271   3307   4921


Mean intensity =    0.0   19.1   19.0   -0.0   15.9   12.7   17.8   18.6   18.3


Mean int/sigma =    0.0    8.6    8.6   -0.1    8.1    5.7    8.6    8.7    8.6

Lattice type: C chosen          Volume:      1367.05

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.811   12.985   99.07  101.46  113.97 

Niggli form:     a.a =    60.944      b.b =    61.014      c.c =   168.602
                 b.c =   -15.985      a.c =   -20.146      a.b =   -24.768 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.088    MONOCLINIC C-lattice R(int) = 0.021 [  4026] Vol =   1367.0
Cell:   13.096   8.510  13.757   89.98  116.92   89.96    Volume:      1367.05
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.020 [  3084] Vol =    683.5
Cell:    7.807   7.811  12.985   99.07  101.46  113.97    Volume:       683.52
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5503   5493   5540   5515   8268   7383   7370  11050


N (int>3sigma) =      0   2308   2308      0   2383   2308   3271   3314   4921


Mean intensity =    0.0   15.9   16.0   -0.0   19.1   10.6   17.8   17.4   18.3


Mean int/sigma =    0.0    8.1    8.1   -0.1    8.6    5.3    8.6    8.7    8.6


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.016 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       126   237
 N I>3s  109     4
 <I>    39.7   0.0
 <I/s>  17.0   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.020     3126        13.096 8.510 13.757  89.98 116.92 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.020     3126        22.888 8.510 13.096  89.96 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     3221        13.757 8.510 22.888  90.01 149.32 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.021     3888        13.096 8.510 13.757  89.98 116.92 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.021     3888        22.888 8.510 13.096  89.96 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.021     4026        13.757 8.510 22.888  90.01 149.32 90.02

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_fa in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.095556   8.510035  13.756899  89.9785 116.9150  89.9640
ZERR    4.00   0.000668   0.000434   0.000378   0.0081   0.0030   0.0041
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
SIZE 0.05 0.07 0.11
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   2268165-   111906     1277     1274      296    4.3    278759.68    26.42    0.017    0.018
    111666-    38128     1124     1118      296    3.8     68233.25    23.68    0.030    0.033
     37866-    12861     1088     1067      296    3.6     23751.78    19.22    0.043    0.043
     12752-     2141     1128     1095      296    3.7      6289.02    11.81    0.075    0.077
      2140-      102      950      921      296    3.1       631.58     2.86    0.237    0.271
       101-       29      950      944      296    3.2        58.80     0.42    0.780    1.404
        29-       -2     1203     1202      296    4.1        11.26     0.08    0.980    7.049
        -2-      -32     1217     1216      296    4.1       -16.76    -0.12    0.951    5.051
       -32-      -74     1214     1214      296    4.1       -51.99    -0.36    0.732    1.517
       -75-     -503      999      999      303    3.3      -114.41    -0.66    0.519    0.626
-------------------------------------------------------------------------------------------
   2268165-     -503    11150    11050     2967    3.7     42000.65     8.64    0.022    0.024
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.78      765      754      296             2.5    113089.44    11.32    0.014    0.014     0.037
1.77-1.40     1606     1597      296             5.4     72785.38     9.83    0.020    0.022     0.039
1.40-1.21     1912     1900      296             6.4     50485.07     8.84    0.022    0.026     0.041
1.21-1.10     1687     1678      296             5.7     33903.22     7.84    0.026    0.028     0.044
1.10-1.02     1081     1071      296             3.6     28954.08     8.25    0.027    0.029     0.046
1.02-0.96      940      933      296             3.2     24296.87     7.65    0.026    0.028     0.047
0.96-0.91      952      943      296             3.2     24699.91     8.58    0.027    0.028     0.046
0.91-0.87      957      945      296             3.2     16398.82     7.30    0.034    0.036     0.048
0.87-0.83      796      779      296             2.6     14571.58     8.38    0.042    0.040     0.047
0.83-0.79      454      450      303             1.5     13265.04     8.39    0.045    0.045     0.047
------------------------------------------------------------------------------------------------------
 inf-0.79    11150    11050     2967             3.7     42000.65     8.64    0.022    0.024     0.041
 inf-0.84    10608    10515     2626             4.0     43472.18     8.67    0.022    0.023     0.041
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.78      754      296      296  100.0      2.5    113089.44    20.25    0.014    0.023
1.77-1.40     1597      296      296  100.0      5.4     72785.38    25.16    0.020    0.019
1.40-1.21     1900      296      296  100.0      6.4     50485.07    23.54    0.022    0.017
1.21-1.10     1678      296      296  100.0      5.7     33903.22    19.68    0.026    0.020
1.10-1.02     1071      296      296  100.0      3.6     28954.08    17.11    0.027    0.024
1.02-0.96      933      297      296   99.7      3.2     24296.87    14.77    0.026    0.027
0.96-0.91      943      298      296   99.3      3.2     24699.91    16.79    0.027    0.026
0.91-0.87      945      296      296  100.0      3.2     16398.82    13.79    0.034    0.028
0.87-0.83      779      296      296  100.0      2.6     14571.58    14.53    0.042    0.029
0.83-0.79      450      443      303   68.4      1.5     13265.04    11.35    0.045    0.031
--------------------------------------------------------------------------------------------
 inf-0.79    11050     3110     2967   95.4      3.7     42000.65    19.06    0.022    0.022
 inf-0.84    10515     2629     2626   99.9      4.0     43472.18    19.47    0.022    0.022
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0
   No constraint
   UB - matrix:
      -0.050420   -0.089945   -0.108934   (  0.000006    0.000010    0.000006 )
      -0.099966    0.117993   -0.048013   (  0.000005    0.000008    0.000005 )
       0.069788    0.103725   -0.040007   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.017406   -0.000021    0.007500   (  0.000001    0.000002    0.000001 )
      -0.000021    0.032771   -0.000017   (  0.000002    0.000003    0.000002 )
       0.007500   -0.000017    0.015772   (  0.000001    0.000002    0.000001 )
   Constraint
   UB - matrix:
      -0.050420   -0.089945   -0.108934   (  0.000006    0.000010    0.000006 )
      -0.099966    0.117993   -0.048013   (  0.000005    0.000008    0.000005 )
       0.069788    0.103725   -0.040007   (  0.000006    0.000009    0.000006 )
   M - matrix:
       0.017393    0.000000    0.007487   (  0.000001    0.000000    0.000001 )
       0.000000    0.032803    0.000000   (  0.000000    0.000003    0.000000 )
       0.007487    0.000000    0.015761   (  0.000001    0.000000    0.000001 )
    unit cell:
      13.0955(7)   8.5100(4) 13.7569(7)       
      89.979(4)  116.915(5)  89.964(4)  
      V = 1367.06(12) 
    unit cell:
      13.0969(8)   8.5060(4) 13.7586(9)       
      90.0       116.887(8)  90.0       
      V = 1367.06(14) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)
Run 1 Omega scan: (35.000 - 105.000,140 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-95.000,ph=120.000 (rot geo dd=43.733)
Transmission factors (analytical): min=   0.78167 ; max=   0.83819
t-bar                            : min=   0.04008 ; max=   0.05576
Run 2 Omega scan: (21.000 - 112.000,182 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-125.000,ph=-150.000 (rot geo dd=43.685)
Transmission factors (analytical): min=   0.77906 ; max=   0.83571
t-bar                            : min=   0.04067 ; max=   0.05626
Run 3 Omega scan: (-77.000 - 24.000,202 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=75.000,ph=11.000 (rot geo dd=43.664)
Transmission factors (analytical): min=   0.75879 ; max=   0.81993
t-bar                            : min=   0.04557 ; max=   0.06375
Run 4 Omega scan: (-98.000 - -21.000,154 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=75.000,ph=11.000 (rot geo dd=43.634)
Transmission factors (analytical): min=   0.76499 ; max=   0.82593
t-bar                            : min=   0.04354 ; max=   0.06165
Run 5 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-60.000 (rot geo dd=43.652)
Transmission factors (analytical): min=   0.79146 ; max=   0.83716
t-bar                            : min=   0.04029 ; max=   0.05322
Run 6 Omega scan: (-51.000 - -11.000,80 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=45.000,ph=-150.000 (rot geo dd=43.660)
Transmission factors (analytical): min=   0.77028 ; max=   0.81496
t-bar                            : min=   0.04742 ; max=   0.05964
Run 7 Omega scan: (78.000 - 155.000,154 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=75.000,ph=11.000 (rot geo dd=43.657)
Transmission factors (analytical): min=   0.76930 ; max=   0.82271
t-bar                            : min=   0.04515 ; max=   0.05921
Run 8 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=90.000 (rot geo dd=43.644)
Transmission factors (analytical): min=   0.77704 ; max=   0.83287
t-bar                            : min=   0.04273 ; max=   0.05850
Run 9 Omega scan: (74.000 - 122.000,96 frames, 0.150 sec, 0.500 deg) at th=46.350, ka=125.000,ph=-60.000 (rot geo dd=43.522)
Transmission factors (analytical): min=   0.78030 ; max=   0.83009
t-bar                            : min=   0.04324 ; max=   0.05699
Run 10 Omega scan: (74.000 - 173.000,198 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=125.000,ph=-150.000 (rot geo dd=43.691)
Transmission factors (analytical): min=   0.78457 ; max=   0.83320
t-bar                            : min=   0.04128 ; max=   0.05562
Run 11 Omega scan: (77.000 - 178.000,202 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=77.000,ph=-30.000 (rot geo dd=43.681)
Transmission factors (analytical): min=   0.76664 ; max=   0.83292
t-bar                            : min=   0.04108 ; max=   0.06018
Run 12 Omega scan: (16.000 - 51.000,70 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-45.000,ph=-60.000 (rot geo dd=43.669)
Transmission factors (analytical): min=   0.80573 ; max=   0.84107
t-bar                            : min=   0.03922 ; max=   0.04977
Run 13 Omega scan: (26.000 - 98.000,144 frames, 0.150 sec, 0.500 deg) at th=97.102, ka=-75.000,ph=-116.000 (rot geo dd=43.710)
Transmission factors (analytical): min=   0.76504 ; max=   0.81492
t-bar                            : min=   0.04612 ; max=   0.06119
Run 14 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=-90.000 (rot geo dd=43.682)
Transmission factors (analytical): min=   0.79735 ; max=   0.83547
t-bar                            : min=   0.04070 ; max=   0.05239
Run 15 Omega scan: (31.000 - 71.000,80 frames, 0.150 sec, 0.500 deg) at th=108.070, ka=-61.000,ph=90.000 (rot geo dd=43.672)
Transmission factors (analytical): min=   0.78711 ; max=   0.83954
t-bar                            : min=   0.03975 ; max=   0.05466
Run 16 Omega scan: (-119.000 - -17.000,204 frames, 0.150 sec, 0.500 deg) at th=-47.350, ka=-75.000,ph=-116.000 (rot geo dd=43.713)
Transmission factors (analytical): min=   0.76557 ; max=   0.82226
t-bar                            : min=   0.04489 ; max=   0.06167
Run 17 Omega scan: (-164.000 - -62.000,204 frames, 0.150 sec, 0.500 deg) at th=-92.445, ka=-75.000,ph=-116.000 (rot geo dd=43.708)
Transmission factors (analytical): min=   0.76304 ; max=   0.81870
t-bar                            : min=   0.04566 ; max=   0.06210
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-18.0000 max=177036.0000
PROFFIT INFO: signal sum lp corr: min=-33.4727 max=48000.3969
PROFFIT INFO: background sum: min=3.0000 max=88.0000
PROFFIT INFO: background sum sig2: min=83.0000 max=598.0000
PROFFIT INFO: num of signal pixels: min=83 max=723
PROFFIT INFO: Inet (including numeric abs.): min=-580.3829 max=2428254.0000
PROFFIT INFO: sig(Inet) (including numeric abs.): min=32.6398 max=9889.7910
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=410.92
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     3606    6218    6743    7005    7287    8507   10503   13293   15907   16631   16751
Percent     21.5    37.1    40.3    41.8    43.5    50.8    62.7    79.4    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10        11205    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall        11205    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   2428254-    229831           560        434097.21          87.24     100.00
    229574-    125915           560        170010.99          49.09     100.00
    125899-     77519           560         99694.63          37.92     100.00
     77471-     44722           560         58549.08          29.18     100.00
     44718-     27005           560         34997.48          22.48     100.00
     27003-     14428           560         19841.38          16.69     100.00
     14424-      7024           560         10396.28          11.84     100.00
      7015-      2917           560          4827.93           7.73     100.00
      2914-       464           560          1507.08           3.93      69.82
       463-      -580           561           108.58           0.45       0.36
------------------------------------------------------------------------------------
   2428254-      -580          5601         83388.19          26.65      87.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.64           560        207078.89          61.18       88.21
      1.64-      1.42           560        117403.86          33.40       84.64
      1.42-      1.29           560        137672.61          32.03       91.07
      1.29-      1.20           560         82145.18          23.63       83.93
      1.20-      1.13           560         73095.32          21.45       87.68
      1.13-      1.05           560         52337.24          17.84       87.32
      1.05-      0.97           560         54315.65          18.72       84.46
      0.97-      0.91           560         47212.51          19.64       88.39
      0.91-      0.86           560         33848.46          18.15       86.61
      0.86-      0.79           561         28869.57          20.44       87.70
------------------------------------------------------------------------------------
     12.26-      0.79          5601         83388.19          26.65       87.00
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2023 Rigaku Oxford Diffraction
Output file (*.dat):D:\Service\2024\pgw\ntj\pgw240048\plots_red\pgw240048_auto_absscale.dat
Started at Mon Feb 19 09:51:34 2024
Sorting 5601 observations
990 unique observations with >     7.00 F2/sig(F2)
5601 observations in 17 runs
Run #  start #  end #  total #
    1       1     138     138
    2       0     180     319
    3       1     200     519
    4       1     153     672
    5       1      78     750
    6       1      78     828
    7       0     152     981
    8       1      95    1076
    9       0      93    1170
   10       1     195    1365
   11       1     201    1566
   12       0      68    1635
   13       0     142    1778
   14       1      78    1856
   15       1      78    1934
   16       1     203    2137
   17       1     203    2340
Total number of frames 2340
Maximum number of 990 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
5601 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      31     396
   10       0      65     462
   11       0      67     530
   12       0      22     553
   13       0      47     601
   14       0      26     628
   15       0      26     655
   16       0      67     723
   17       0      67     791
Total number of frames 791
4292 observations >     7.00 F2/sig(F2)
4292 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      67     788
Total number of frames 788
Frame #115 of 788 skipped from refinement
Frame #154 of 788 skipped from refinement
Frame #168 of 788 skipped from refinement
Frame #194 of 788 skipped from refinement
Frame #499 of 788 skipped from refinement
Frame #558 of 788 skipped from refinement
Frame #579 of 788 skipped from refinement
Frame #684 of 788 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.2 (Out of 4292 removed 144 = 4148, unique = 991)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:0
Laue group (Hermann Mauguin): 2/m (b)
 
4148 observations in 17 runs
Run #  start #  end #  total #
    1       0      46      47
    2       0      60     108
    3       0      66     175
    4       0      51     227
    5       0      26     254
    6       0      26     281
    7       0      50     332
    8       0      31     364
    9       0      30     395
   10       0      65     461
   11       0      66     528
   12       0      22     551
   13       0      46     598
   14       0      26     625
   15       0      26     652
   16       0      67     720
   17       0      66     787
Total number of frames 787
Frame #31 of 787 skipped from refinement
Frame #115 of 787 skipped from refinement
Frame #154 of 787 skipped from refinement
Frame #168 of 787 skipped from refinement
Frame #194 of 787 skipped from refinement
Frame #499 of 787 skipped from refinement
Frame #558 of 787 skipped from refinement
Frame #561 of 787 skipped from refinement
Frame #579 of 787 skipped from refinement
Frame #583 of 787 skipped from refinement
Frame #684 of 787 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
991 unique data precomputed (should be 991)
991 unique data with 4148 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.2 (Out of 4148 removed 0 = 4148, unique = 991)
991 unique data precomputed (should be 991)
991 unique data with 4148 observations
RMS deviation of equivalent data = 0.04923
Rint = 0.04246
5 observations identified as outliers and rejected
3257 observations used for refinement and 886 observations used for validation
 Test data:	Rint=   0.04295,  wR=   0.05508
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.04014,  wR=   0.04525,  Acormin=0.968,  Acormax=1.031, Acor_av=1.000
 Test data:	Rint=   0.04229,  wR=   0.05445
 F test:    Probability=0.621, F=     1.024
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03680,  wR=   0.04219,  Acormin=0.939,  Acormax=1.043, Acor_av=0.994
 Test data:	Rint=   0.03915,  wR=   0.05120
 F test:    Probability=0.988, F=     1.189
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.03947,  wR=   0.04442,  Acormin=0.964,  Acormax=1.041, Acor_av=0.998
 Test data:	Rint=   0.04173,  wR=   0.05385
 F test:    Probability=0.000, F=     0.873
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.03621,  wR=   0.04122,  Acormin=0.933,  Acormax=1.049, Acor_av=0.992
 Test data:	Rint=   0.03874,  wR=   0.05067
 F test:    Probability=0.540, F=     1.008
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.03420,  wR=   0.03940,  Acormin=0.923,  Acormax=1.057, Acor_av=0.990
 Test data:	Rint=   0.03755,  wR=   0.04941
 F test:    Probability=0.781, F=     1.062
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.03803,  wR=   0.04310,  Acormin=0.951,  Acormax=1.050, Acor_av=0.998
 Test data:	Rint=   0.04126,  wR=   0.05342
 F test:    Probability=0.000, F=     0.875
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.03450,  wR=   0.03959,  Acormin=0.925,  Acormax=1.057, Acor_av=0.992
 Test data:	Rint=   0.03841,  wR=   0.05044
 F test:    Probability=0.528, F=     1.005
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.03311,  wR=   0.03828,  Acormin=0.915,  Acormax=1.070, Acor_av=0.992
 Test data:	Rint=   0.03753,  wR=   0.04935
 F test:    Probability=0.702, F=     1.042
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.03236,  wR=   0.03763,  Acormin=0.915,  Acormax=1.091, Acor_av=0.992
 Test data:	Rint=   0.03677,  wR=   0.04850
 F test:    Probability=0.798, F=     1.067
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.03546,  wR=   0.04050,  Acormin=0.916,  Acormax=1.070, Acor_av=0.997
 Test data:	Rint=   0.03869,  wR=   0.05094
 F test:    Probability=0.000, F=     0.970
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.03256,  wR=   0.03737,  Acormin=0.892,  Acormax=1.072, Acor_av=0.989
 Test data:	Rint=   0.03592,  wR=   0.04786
 F test:    Probability=0.927, F=     1.120
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.03152,  wR=   0.03653,  Acormin=0.909,  Acormax=1.082, Acor_av=0.993
 Test data:	Rint=   0.03527,  wR=   0.04724
 F test:    Probability=0.962, F=     1.149
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.03084,  wR=   0.03590,  Acormin=0.905,  Acormax=1.121, Acor_av=0.993
 Test data:	Rint=   0.03463,  wR=   0.04668
 F test:    Probability=0.595, F=     1.019
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.03050,  wR=   0.03564,  Acormin=0.895,  Acormax=1.119, Acor_av=0.993
 Test data:	Rint=   0.03446,  wR=   0.04652
 F test:    Probability=0.521, F=     1.004

Final absorption model (ne=8, no=3):
   Rint=   0.03527, Acormin=0.909, Acormax=1.082, Acor_av=0.993

Combined refinement in use
Rint:    0.04305
There are 776 active scales (one needs to be fixed)
Refinement control: frame scale #106 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 3 (54 parameters)
Refinement control: 829 pars with 344035 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.04923
Using Levenberg-Marquardt:    0.00010
New wR=   0.02967
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04246 with corrections    0.02221
Rint for all data:        0.04305 with corrections    0.02285
3 observations identified as outliers and rejected
Cycle 2
wR=   0.02860
Using Levenberg-Marquardt:    0.00001
New wR=   0.02798
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04211 with corrections    0.02147
Rint for all data:        0.04305 with corrections    0.02238
0 observations identified as outliers and rejected
Cycle 3
wR=   0.02798
Using Levenberg-Marquardt:    0.00000
New wR=   0.02782
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04211 with corrections    0.02141
Rint for all data:        0.04305 with corrections    0.02231
0 observations identified as outliers and rejected
Cycle 4
wR=   0.02782
Using Levenberg-Marquardt:    0.00000
New wR=   0.02778
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04211 with corrections    0.02143
Rint for all data:        0.04305 with corrections    0.02233
0 observations identified as outliers and rejected
Cycle 5
wR=   0.02778
Using Levenberg-Marquardt:    0.00000
New wR=   0.02779
There are 15 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.04211 with corrections    0.02147
Rint for all data:        0.04305 with corrections    0.02237
Final wR=   0.02779
Final frame scales: Min=  0.8797 Max=  1.0918
Final absorption correction factors: Amin=  0.9570 Amax=  1.0404
PROFFIT INFO: Inet (after scale3 abspack): min=-560.9523 max=2389295.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=32.4987 max=10185.8926

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/17 frame:1/204
5601 reflections read from tmp file
262 reflections are rejected (79 as outliers, 183 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0    344    282    236    179     91     43     45     43     35

Initial Chi^2=   0.37875
Cycle 1, Chi^2=   0.92850
Current error model SIG(F2)^2 =   0.85*(I_RAW + I_BACK)+(0.03064*<F2>)^2
Cycle 2, Chi^2=   0.99426
Current error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.02213*<F2>)^2
Cycle 3, Chi^2=   0.99934
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.01922*<F2>)^2
Cycle 4, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.01800*<F2>)^2
Cycle 5, Chi^2=   1.00007
Current error model SIG(F2)^2 =   1.06*(I_RAW + I_BACK)+(0.01745*<F2>)^2
Cycle 6, Chi^2=   1.00004
Current error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.01720*<F2>)^2
Cycle 7, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.01709*<F2>)^2
Cycle 8, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.01704*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.01704*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   2389295-    226798           560        432947.94          45.17     100.00
    226482-    126927           560        169694.25          36.09     100.00
    126722-     78065           560         99559.43          30.29     100.00
     78060-     44230           560         58406.07          24.69     100.00
     44223-     27071           560         35099.40          19.91     100.00
     27063-     14592           560         19755.37          15.19     100.00
     14567-      6943           560         10394.61          10.97     100.00
      6938-      2866           560          4827.73           7.25     100.00
      2857-       470           560          1504.50           3.70      65.18
       469-      -561           561           109.08           0.47       0.00
------------------------------------------------------------------------------------
   2389295-      -561          5601         83215.00          19.37      86.50
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.64           560        207179.37          31.27       87.32
      1.64-      1.42           560        117317.29          24.13       84.29
      1.42-      1.29           560        137494.29          22.61       90.54
      1.29-      1.20           560         81701.99          18.71       83.75
      1.20-      1.13           560         72819.57          17.32       87.50
      1.13-      1.05           560         52205.31          15.00       86.25
      1.05-      0.97           560         53808.13          15.70       83.75
      0.97-      0.91           560         47083.92          16.41       88.39
      0.91-      0.86           560         33981.39          15.45       86.25
      0.86-      0.79           561         28656.14          17.09       86.99
------------------------------------------------------------------------------------
     12.26-      0.79          5601         83215.00          19.37       86.50
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     12.26-      1.64           560        207179.37          31.27       87.32
     12.26-      1.42          1120        162248.33          27.70       85.80
     12.26-      1.29          1680        153996.98          26.01       87.38
     12.26-      1.20          2240        135923.24          24.18       86.47
     12.26-      1.13          2800        123302.50          22.81       86.68
     12.26-      1.05          3360        111452.97          21.51       86.61
     12.26-      0.97          3920        103217.99          20.68       86.20
     12.26-      0.91          4480         96201.23          20.14       86.47
     12.26-      0.86          5040         89287.92          19.62       86.45
     12.26-      0.79          5601         83215.00          19.37       86.50
------------------------------------------------------------------------------------
     12.26-      0.79          5601         83215.00          19.37       86.50
 
ABS INFO: Face list exported to D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.p4p
Scale applied to data: s=0.418533 (maximum obs:2389295.250,used system gain:1.0)!

Without outlier rejection...
Rint      0.022; Rsigma      0.030:  data 5601  -> merged 1484
With outlier rejection (X-ray)...
Rint      0.021; Rsigma      0.030:  data 5549  -> merged 1484
Rejected total: 52, method kkm 45, method Blessing 7

Completeness
direct cell (a, b, c) = (13.097, 8.506, 13.759), (alpha, beta, gamma) = (90.000, 116.887, 90.000)
wavelength: 1.540562
dmin, dmax value (Ang): 0.791748, 12.271357


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  14.05 -    1.86      131      131     2.53   100.00      332
   1.86 -    1.46      131      131     4.79   100.00      628
   1.45 -    1.27      131      131     6.38   100.00      836
   1.27 -    1.15      131      131     6.15   100.00      806
   1.15 -    1.06      131      131     4.84   100.00      634
   1.06 -    1.00      131      131     3.22   100.00      422
   1.00 -    0.95      131      131     3.05   100.00      400
   0.95 -    0.91      130      131     3.34    99.24      434
   0.91 -    0.87      131      131     3.25   100.00      426
   0.87 -    0.84      140      140     2.71   100.00      379
 ---------------------------------------------------------------
  14.05 -    0.84     1318     1319     4.02    99.92     5297
DELETE INFO: Deleting .hklgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon Feb 19 09:51:25 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		42.90a 64-bit (release 14-04-2023),compiled Apr 14 2023,16:58:14


Original cell in Angstroms and degrees: 

  13.095556   8.510035  14.058646  89.9454 119.2448  90.0360 

   11050 Reflections read from file pgw240048_fa.hkl; mean (I/sigma) =    8.64



Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5515   5539   5540   5503   8297   7383   7377  11050


N (int>3sigma) =      0   2383   2383      0   2308   2383   3271   3307   4921


Mean intensity =    0.0   19.1   19.0   -0.0   15.9   12.7   17.8   18.6   18.3


Mean int/sigma =    0.0    8.6    8.6   -0.1    8.1    5.7    8.6    8.7    8.6

Lattice type: C chosen          Volume:      1367.05

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.5000  0.5000  0.0000   -0.5000  0.5000  0.0000    0.5000 -0.5000  1.0000

Unitcell:       7.807    7.811   12.985   99.07  101.46  113.97 

Niggli form:     a.a =    60.944      b.b =    61.014      c.c =   168.602
                 b.c =   -15.985      a.c =   -20.146      a.b =   -24.768 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [17]  err=   0.088    MONOCLINIC C-lattice R(int) = 0.021 [  4026] Vol =   1367.0
Cell:   13.096   8.510  13.757   89.98  116.92   89.96    Volume:      1367.05
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.020 [  3084] Vol =    683.5
Cell:    7.807   7.811  12.985   99.07  101.46  113.97    Volume:       683.52
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  1.0000

Option [17] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   5503   5493   5540   5515   8268   7383   7370  11050


N (int>3sigma) =      0   2308   2308      0   2383   2308   3271   3314   4921


Mean intensity =    0.0   15.9   16.0   -0.0   19.1   10.6   17.8   17.4   18.3


Mean int/sigma =    0.0    8.1    8.1   -0.1    8.6    5.3    8.6    8.7    8.6


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.016 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N       126   237
 N I>3s  109     4
 <I>    39.7   0.0
 <I/s>  17.0   0.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           Cc (be=117)     9     A     N     ?     Y     Y     2374     341    0.020     3126        13.096 8.510 13.757  89.98 116.92 89.96
           An (be=148)     9     A     N     ?     Y     Y     2374     341    0.020     3126        22.888 8.510 13.096  89.96 147.59 90.01
           Ia (be=149)     9     A     N     ?     Y     Y     2374     341    0.020     3221        13.757 8.510 22.888  90.01 149.32 90.02
         C2/c (be=117)    15     C     N     N     N     N    17248    2451    0.021     3888        13.096 8.510 13.757  89.98 116.92 89.96
         A2/n (be=148)    15     C     N     N     N     N    17248    2451    0.021     3888        22.888 8.510 13.096  89.96 147.59 90.01
         I2/a (be=149)    15     C     N     N     N     N    17248    2451    0.021     4026        13.757 8.510 22.888  90.01 149.32 90.02

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: C6 H16 Cu2 O10; Z=4.0 (Cu-wavelength)
   
EXPORTING .INS FILE

TITL pgw240048_fa in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.095556   8.510035  13.756899  89.9785 116.9150  89.9640
ZERR    4.00   0.000668   0.000434   0.000378   0.0081   0.0030   0.0041
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cu
UNIT 24.00 64.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
SIZE 0.05 0.07 0.11
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.p4pgral!
Back-up copy of original file: D:\Service\2024\pgw\ntj\pgw240048\pgw240048_fa.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: C2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
   2370170-   198805      661      659      148    4.5    399359.85    44.24    0.015    0.015
    196012-   111933      610      599      148    4.0    150135.87    34.54    0.021    0.022
    111463-    64169      581      577      148    3.9     86324.61    28.76    0.027    0.029
     64058-    38375      549      543      148    3.7     49616.55    22.88    0.033    0.036
     37896-    22867      532      525      148    3.5     30611.43    18.92    0.039    0.040
     22806-    12841      556      553      148    3.7     17145.26    14.01    0.053    0.054
     12698-     6046      544      538      148    3.6      8761.55    10.05    0.068    0.072
      6035-     2142      584      578      148    3.9      3944.38     6.51    0.105    0.113
      2138-      238      562      555      148    3.8       975.10     2.66    0.212    0.230
       235-     -424      422      422      152    2.8        65.65     0.30    0.717    1.096
-------------------------------------------------------------------------------------------
   2370170-     -424     5601     5549     1484    3.7     83434.02    19.34    0.021    0.022
 

Statistics vs resolution - point group symmetry: C2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.78      402      390      148             2.6    215702.25    32.21    0.013    0.013     0.020
1.78-1.40      799      794      148             5.4    144237.95    25.48    0.019    0.021     0.025
1.40-1.22      937      935      148             6.3    103381.65    20.53    0.022    0.025     0.030
1.22-1.10      858      856      148             5.8     70087.38    16.82    0.025    0.027     0.035
1.10-1.02      542      541      148             3.7     54066.75    15.69    0.027    0.028     0.040
1.02-0.96      471      469      148             3.2     48391.19    15.25    0.025    0.026     0.041
0.96-0.91      476      472      148             3.2     46388.06    16.22    0.025    0.026     0.039
0.91-0.87      487      484      148             3.3     36256.75    16.00    0.032    0.034     0.041
0.86-0.83      397      381      148             2.6     27372.22    15.70    0.039    0.035     0.041
0.83-0.79      232      227      152             1.5     25780.26    17.17    0.040    0.039     0.039
------------------------------------------------------------------------------------------------------
 inf-0.79     5601     5549     1484             3.7     83434.02    19.34    0.021    0.022     0.030
 inf-0.84     5340     5295     1317             4.0     86138.43    19.43    0.021    0.022     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.78      390      148      148  100.0      2.6    215702.25    56.19    0.013    0.013
1.78-1.40      794      148      148  100.0      5.4    144237.95    65.24    0.019    0.012
1.40-1.22      935      148      148  100.0      6.3    103381.65    54.63    0.022    0.013
1.22-1.10      856      148      148  100.0      5.8     70087.38    42.13    0.025    0.016
1.10-1.02      541      148      148  100.0      3.7     54066.75    32.43    0.027    0.021
1.02-0.96      469      148      148  100.0      3.2     48391.19    29.46    0.025    0.023
0.96-0.91      472      149      148   99.3      3.2     46388.06    31.57    0.025    0.022
0.91-0.87      484      148      148  100.0      3.3     36256.75    30.62    0.032    0.024
0.86-0.83      381      148      148  100.0      2.6     27372.22    26.80    0.039    0.026
0.83-0.79      227      215      152   70.7      1.5     25780.26    23.25    0.040    0.026
--------------------------------------------------------------------------------------------
 inf-0.79     5549     1548     1484   95.9      3.7     83434.02    42.79    0.021    0.016
 inf-0.84     5295     1318     1317   99.9      4.0     86138.43    43.71    0.021    0.016
Reduction sum: file:///D:/Service/2024/pgw/ntj/pgw240048/pgw240048_fa_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 5
Reading tabbin file: "D:\Service\2024\pgw\ntj\pgw240048\pgw240048_proffitpeak"
