Here, instead of relating the phase behaviour spanned by a coarse-grained model to experimentally known structures, we test the ability of using local interactions determined by atomistic calculations on pairs of cages to predict the packing behaviour of POCs. This approach incorporates the dynamics of the rotational units of the molecule, as it optimises the structure of pairs of molecules, allowing them to relax and form favourable intermolecular interactions. With these atomistic calculations, the lowest energy configuration can inform the local interactions within our coarse-grained model which can be used to model the crystal structure phase behaviour of the cage. Unlike the desolvated pseudo octahedral POCs studied by us previously, 20 B11 has two different types of packing motifs along different axes, forming both columns of window-to-arene packing and sheets of window-to-window packing (Fig. )). This mixture of seemingly competing packing motifs makes B11 a useful test case for using dimer calculations to inform the coarse-grained model for predicting crystal structure formation ab initio.