The CREST conformer search method was applied to generate complete sets of conformers for each guest molecule studied. To ensure thorough sampling, we generated multiple CREST searches from diverse starting structures to fully search the conformational landscape. Duplicates from the combined searches are removed by clustering based on torsion angles within a maximum energy window of 2 kJ/mol and torsion angle tolerances were set to 10.0 • and 5.0 • for the single angle maximum and the maximum RMS angle, respectively. All unique conformers resulting from the initial search were re-optimised with DFT-D3, applying the same computational parameters as described in Section 2.1. The result should be a complete set of low energy conformers for each molecule. The DFToptimised conformers were re-clustered to remove duplicates, resulting in the final DFT conformer landscape.