The available experimental X-ray structures for these complexes show a 2 cis -2 trans dimer in the 2 2 ⇢ 1 case, and a 2 cis -twisted conformation in the 2 • 3 ⇢ 1 complex. This seems to indicate that in these complexes a 2 cis conformer is more favored than 2 trans . While this may seem to contradict the simulation results discussed above, it is worth noting that all the results collected up to this phase are valid only under the assumption that the encapsulated guests remain always within the cage cavity. Nonetheless, these are host-guest systems, in which the probability for finding the guests within the cage obeys a well-defined supramolecular equilibrium. Estimating the effective probability for finding the guests within the cage requires also studying the dynamics of guest encapsulation/exchange in-and-out the cavity.