Studio") or, in cases where that procedure failed, manually. During the MC simulations, the CBZ molecule was treated as rigid, except for possible rotations of the carboxamide group as a whole, and of the -NH2 group. Failure of the MC insertion occurred for some frameworks with rather narrow channels, where a deformation of the ring system is required to accommodate CBZ in the pores (this point will be elaborated in the analysis of the DFT results).