In the following subdirectories are the input and outputs of cage and face analysis for: Published DOI: 10.1002/anie.202217987 Code: sca_cage_assembler Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data NOTES: the naming convention differs from manuscript: manuscript tetra-aniline computational label xtal-label A 5 370 B 16 326 C 12 235 D 3 301 E 8 257 F 2 354 computational labels are often preceded by `quad2_` or `cl1_quad2_` much of the analysis was not used in the manuscript but remains part of the accumulated data cage_library directory: _CS.json: information on all cages in the set of diastereomers - properties and whether they optimized successfully. _ligand_measures.json: information on the ligand associated with a set of cage diastereomers. _measures.json: represenets a cleaned up collation of all measures the diastereomers made from a given ligand C_NAME_optc.mol: optimized (at xTB level) structure of each cage. set_dft_run directory contains the input and output of the CP2K optimisations of one set of diastereomers complex_library directory: contains the optimised structures of both complexes ligand_library directory: contains `_opt.mol` input ligand structures for cage construction for cap, the input was provided manually in `manual/` directory in `face_analysis` directory: contains manual_complex directory, with necessary input for face construction _long_properties.json files contains the measurements for the named face (in file name) _long_lopt.mol files contain the optimised structure of the named face, on which analysis was performed `long` corresponds to the longer restricted optimization discussed in the SI. xray_structures directory: analysis directory: contains input .pdb files for xray structure (as single molecules) used in analysis contains `all_xray_csv_data.csv`, which has all data needed on xray structures.