We have applied a multi-step optimisation sequence (see 143 Section S3; all steps use OpenMM, inspired by other ap-144 plications of OpenMM with CG models ) to attempt to 145 find the lowest energy conformer of our models (this approach 146 is similar to those applied on all-atomistic cage models ). 147 Throughout, we directly compare the energy per number of 148 building blocks in a cage (𝐸 b ) as effective formation energies. 149 The force field is modular, which we take advantage of herein, 150 e.g., to explore the role of a particular type of flexibility by 151 modifying the torsional term in the ligand backbone (by design, 152 this is the only torsional term present). By default, we explore 153 the most constrained case with the torsion restriction "on" (i.e., 154 preorganised building blocks), where the two ditopic binding 155 sites face the same direction, but in Section 3.3, we explore 156 how topology accessibility changes without this constraint.