Li, Ru-JinTarzia, AndrewPosligua, VictorJelfs, Kim E.Sanchez, NicolasMarcus, AdamBaksi, AnanyaClever, Guido H.Fadaei-Tirani, FarzanehSeverin, Kay2022-10-072022-10-072022-10-07202210.1039/D2SC03856Khttps://infoscience.epfl.ch/handle/20.500.14299/191235Cuboctahedral coordination cages of the general formula [Pd12L24]24+ (L = low-symmetry ligand) were analyzed theoretically and experimentally. With 350 696 potential isomers, the structural space of these assemblies is vast. Orientational self-sorting refers to the preferential formation of particular isomers within the pool of potential structures. Geometric and computational analyses predict the preferred formation of cages with a cis arrangement at the metal centers. This prediction was corroborated experimentally by synthesizing a [Pd12L24]24+ cage with a bridging 3-(4-(pyridin-4-yl)phenyl)pyridine ligand. A crystallographic analysis of this assembly showed exclusive cis coordination of the 3- and the 4-pyridyl donor groups at the Pd2+ ions.text::journal::journal article::research article