Fig. 1: Crystalline Cluster-based H-Bonded Icosahedral Capsule.

a Dodecahedral rhombohedral crystal habit of 1, as observed by polarization microscope. b Crystal structure of [Cu5L4((p-F-Ph)3P)4]+. Color code: gray, C blue, N orange, P green, F yellow, S turquoise, Cu. c Previously reported Cu5 cores with a planar conformation or a bipyramidal geometry. d Arrangement of twelve copper clusters at the vertexes of the pseudo icosahedron. e Schematic representation of the pseudo icosahedron and its expansion surface. f Electrostatic potential (ESP) diagram of [Cu5L4((p-F-Ph)3P)4]+. g Charge-assisted C–H···F H-bonding patterns between PF6− and [Cu5L4((p-F-Ph)3P)4]+.