A simulation box of 8×8×8 unit cells (with two molecules per unit cell) was used for all simulations, and 2 • 10 6 MC steps were performed with the first 1 • 10 5 steps discarded as equilibration. Each simulation was repeated 10 times to improve the statistical sampling. In all cases, the simulations were started from the ground state distribution of molecular orientations, as random (and high-temperature initialised) starting configurations always led to trapping in metastable states.