Beyond filtering on quality, the 17 CS structures used in this study were selected primarily to reflect the range of conformation flexibility of guest molecules that have successfully been soaked into this CS framework. The 16 unique guests are detailed in Fig. . The flexibility distribution, based on the number of rotatable bonds (excluding methyl groups), can be found in the Supporting Information. A guest-free (solvent-only) structure (CSD Refcode: LABMOT) was also included in the structure set for the purpose of framework strain analysis. If available, the single-component (pure) crystal structures and any co-crystal and/or solvate structures of the guest molecules were also studied to provide comparison.