For all molecules, a corresponding conformer to that obtained from the experimental crystal structure is found in the generated DFT conformer landscape. Most guest molecules do not adopt the global minimum energy conformer in their CS structures: only 6 out of 16 CS structures contain a guest molecule which adopts the global energy minimum conformer. (+)-artemisinin (CSD Refcode: XAZPEW), 4-trifluoromethylphenyl azide (XAZPAS), and the dithiine guest (GARLAQ), all of which have ∆E con f =0 kJ/mol, are reasonably rigid molecules. Three further structures containing vanillin (XAZNUK) and (1R)-(-)-menthyl acetate (VUKYUX and VUKYOR) adopt the global minimum conformer in their experimental CS crystal structures; however, these have small, nonzero (up to 0.6 kJ/mol) calculated ∆E con f , which is considered negligible once a visual comparison is made with the corresponding global minimum energy conformer. These small energetic discrepancies provide a measure of the numerical noise in the molec- 3.46 a For disordered structures where multiple configurations have been considered, the lowest energy configuration is reported. For the complete set of results see the Supporting Information. b The value of ∆E MOF is quoted per minimum framework unit, i.e. (ZnX 2 ) 3 (tpt) 2 , or 81 atoms, rather than per unit cell as quoted in the calculation output, to make the values comparable. c It is important to note here that although 1R-(-)-methyl acetate and vanillin have a non-zero ∆E con f , geometric comparison with the set of generated conformers shows that the conformer in the experimental structure matches the global minimum energy conformer, and therefore the non-zero energy values are indicative of calculation errors resulting from the convergence tolerances. * These data values are included to show that calculations on this structure have been carried out, however they will not be discussed as the calculated energies are unusually high and may have resulted from the use of restraints/constraints on the disordered molecule. ular optimisations applied in this work.