CS structures, i.e. those with isolated molecules residing in framework pores, typically have more disorder than conventional organic crystal structures. This can be present in both the framework and also the guest molecules in the pore, which can comprise both the analyte of interest and solvent molecules. The guest molecules can be situated over a symmetry site, or due to low occupancy i.e. not being present in exactly the same location in every pore, found in multiple positions, orientations, or disordered with solvent. Consequently, it is important to consider how disorder affects experimental structures on a case-by-case basis to ensure that the structure taken forward for computational study is as realistic as possible. Full details for dealing with framework, guest and solvent disorder is described in the Supporting Information.