This means that we are unable to relate the energies produced from atomistic calculations to the parameters of our model and thus crystal phase behaviour. Nevertheless, for the cages which pack via window-to-arene interactions, the energetic differences produced by the two cages slipping around the central patch position are in agreement with where their crystal structures are found relative to one another in the phase diagram. CC9 has a higher energetic penalty associated with displacements from the central patch position than CC1, mirroring the relationship that the solid-state structure of CC9-R3 is found at a lower σ ang than CC1β ′ (Fig. ). These results indicate that similar calculations looking at the slipping of cages might be able to predict the packing behaviour of novel cages, particularly once a threshold is established between atomistic results and σ ang . For this we will need to find molecular cages whose crystalline structures relate to areas of our phase space currently unobserved experimentally.