The “QDH” folder contains the work done on quercetin dihydrate (QDH), and the “QDMSO” folder contains the work done on quercetin-DMSO solvate (QDMSO).

The QDH.cif and QDMSO.cif files are the crystallographic information files for the two structures (QDH and QDMSO) which are the starting point for the synthonic modelling.

The “Bulk Intrinsic Synthons” folders contain the information files for the ten strongest intrinsic synthons for the two structures that were studied. These synthons are also the extrinsic synthons by which the different facets of the two structures grow, and analysis of these synthons was important to understand the surface chemistry of the different facets. The file names give the strength of the interaction from highest energy to lowest energy (if a number follows the order that’s the DM number of the synthon).
The .inp files contain information such as the spatial coordinates for each atom of the interacting molecules. 
The .res files contain information such as the unit cell parameters, inputted structural data (such as atom types and charges), and lattice energy results per molecule, asymmetric unit and averages over unit cell.
The .sum files contain unit cell parameters and lattice energy results.
The .bon files contain (1) all the intermolecular interactions, in order of decreasing strength, and information for each interaction, such as the DM number (the unique number of each interaction), asymmetric units and molecules interacting, coordinates, and interaction distances and energies, and (2) the atom-atom interactions and information (coordinates, distances and energies) for the specific synthon. The .bon files were mainly used for the characterization of each bulk intrinsic synthon.
The .cssr files contain the coordinates of the interacting molecules, and these files were opened in Mercury for the visualisation of each interaction.

The “Surface Chemistry” folders contain the information files for the analysis of the different facets of the two structures.
The .inp file contains the coordinates of the atoms of the molecules of the unit cell.
The .sum file contains information on the most stable slice shift for each growth direction (eg. slice energy, attachment energy and surface energy for each facet).
The .bon file gives the synthons which contribute to the growth of each facet (growth direction). The most stable slice shift for each growth direction was considered. Type (SL) signifies that the specific interaction contributes to the slice energy of the facets, whereas type (+) and (-) signify that the interaction contributes to the attachment energy (ie. growth) of the facet.
The .res file summarizes the information contained in the previous files.
The “AE Morphology.cif” and “BFDH Morphology.cif” files contain information for the predicted attachment energy and BFDH morphologies which can be visualised in Mercury.


The “QDH Data Analysis” and “QDMSO Data Analysis” spreadsheets show the data processing and data analysis.