The angular term, V ang , is a measure of the directionality of the interactions between patches on adjacent particles. Here, θ αij is the angle between the patch vector and the vector between the two neighbouring particles, r ij , and σ ang determines the severity of the energetic penalty for particles deviating from perfect alignment. The form of this interaction potential is such that a larger value of σ ang allows for worse alignment of the centroids of the patches. In this work, as the interactions between the cages is dictated by π -π interactions that are inherently directional, we set σ ang = 0.3. This value was chosen based on our previous study of using patchy particle potentials to study the phase behaviour of hard octahedra. In that study, instances where σ ang = 0.1 sometimes failed to form a cluster, but for a given interaction type, the simulations showed consistent solid-state phase behaviour when σ ang ranged from 0.2 to 0.4. The final term is the torsional term, V tor , which describes the modulation of the potential with rotation of the particle about the interparticle vector r ij . Here, ϕ offset αβ is the preferred torsional angle between patches α and β, whereas ϕ αβ is the actual torsional angle. The Gaussian function is set out such that there is an energy minimum where the two angles are the same. This term was used to set the relative alignment of the cages, determining if the orientation of neighbouring cages is the same or different, where the preferred torsional angles in the simulations were based on the results from the dimer calculations. Here, the window-to-window dimers have cages with different orientations which are antialigned (Fig. ) such that interactions leading to window-to-window packing have ϕ offset αβ was set to π/3. For the window-to-arene packing, there were multiple low energy motifs for different orientations between the dimers and thus there was no torsional preference and therefore for the interactions resulting in window-to-arene packing, V tor was set to 1. Similarly to σ ang , σ tor dictates the energetic penalty of the particles deviation from the perfect torsional angle.