guest molecules and the type of environment that is present in the pores of the CS. The geometries of guest molecule(s) from the optimised CS structures are compared to the DFT conformer landscape to quantify the intramolecular strain and conformational energetics of the distortion induced by the pore environment. Comparison to pure and cocrystal structures, where available, aids further understanding of the exact nature of the pore, defining if the environment of the CS is similar or different from typical, purely organic crystal structures.