Initially we tailored PB-1 to better fit HM1 using a protocol shown in Figure . Since the active oxidant HM1 contains four peripheral pyridinium groups, we anticipated that it could be stabilized in the cage with the aid of π-π stacking interactions, and therefore, we introduced phenyl rings inside the walls of PB-1. The initial substitution for entrapment of only HM1 can be found in the SI (figure ). The simulation of the modified cage and its resident HM1