To create the umbrella windows of the pull phase, the guest molecule was pulled from the host along the reaction coordinate (r) by increasing the distance between D1-L1. The guest molecules were pulled in intervals of 0.4 Å and up to a distance of 18 Å, for a total of up to 46 windows. Throughout the pull phase, two angles (D2-D1-L1 and D1-L1-L2) were restrained at 180 .