In order to gain insights into the effect of the CS framework on the conformation of guest molecules within the pore, it is important to choose a set of experimental structures that reflect the range of flexibility of guests that have been soaked into CS. While this set must be representative of the full range of different types of analytes, it must also comprise of experimental structures that are of a suitable quality to be a starting point for computational analysis. Making decisions solely based on individual quantitative crystallographic statistics, such as the R-factor, cannot be relied upon as there are many factors, including some qualitative ones, which contribute to the completeness of a CS structure. Therefore, the selection process requires manual filtering to sort through the CS candidates and produce a subset for study. The considerations that have been used in this process, and their justification, are provided in the Supporting Information.