The attach-pull-release windows were prepared using pAPRika 1.0.4 and consisted of adding non-interacting anchor particles, selecting host and guest anchor atoms, configuring orientational restraints (also called Boresch-style restraints), adding solvent and ions, and preparing OpenMM XML files. In general, host and guest anchor atoms were defined by selecting three heavy atoms for each host (H1, H2, and H3) and two for each guest (L1 and ). For specific atom selection see Table †. L1 was then shifted to the axis origin, and the vector of L1 and L2 was aligned to the z-axis to orient the host-guest complex. In addition, three dummy atoms (D1, D2, and D3) were added to the host-guest complex below the guest and along the z-axis. The distances for D1, D2, and D3 from the guest were 6, 9, and 11.2 Å, respectively, while D3 was also offset by 2.2 Å along the y-axis.