Confinement-supported aurophilic interaction dataset

This dataset contains processed structural data files for supramolecular cages (1892128, H, B1, B2, B3, B4, and B10) and gold complexes (G, G2, and 1–4), along with their calculated volumes and cavity sizes. Cage structure preparation All supramolecular cage structures were prepared in the following way: Original CIF files were obtained from the Cambridge Structural Database (CSD); Atoms and molecular fragments not part of the cage framework were removed, using Diamond Crystal and Molecular Structure Visualization software; Processed structures were saved in PDB format. Furthermore, the H cage was aligned to cage 1892128 for consistency in comparisons. Cavity Size Calculation The dataset includes a script (run.sh) to compute cavity sizes for all investigated supramolecular cages using pyKVFinder v0.7.2. The parameters used for these calculations and estimated volume are provided in the table below: Cage Step Size (Å) Probe Out (Å) Removal Distance (Å) Volume Cutoff (ų) Cavity Volume (ų) 1892128 0.25 10.0 1.0 5.0 558 H 0.25 10.0 1.0 5.0 563 B1 0.25 10.0 2.0 5.0 283 B2 0.25 10.0 1.75 5.0 284 B3 0.25 10.0 1.5 20.0 269 B4 0.25 10.0 1.5 5.0 438 B10 0.25 10.0 1.5 5.0 251