Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms.

Di-tert-butyl N,N'-{[13,15,28,30,31,33-hexa-ethyl-3,10,18,25,32,34-hexa-aza-penta-cyclo-[25.3.1.15,8.112,16.120,23]tetra-triaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetra-deca-ene-14,29-di-yl]bis-(methyl-ene)}dicarbamate methanol disolvate, C52H72N8O4·2CH3OH, was found to crystallize in the space group P21/c with one half of the macrocycle (host) and one mol-ecule of solvent (guest) in the asymmetric unit of the cell, i.e. the host mol-ecule is located on a crystallographic symmetry center. Within the 1:2 host-guest complex, the solvent mol-ecules are accommodated in the host cavity and held in their positions by O-H⋯N and N-H⋯O bonds, thus forming ring synthons of graph set R 2 2(7). The connection of the 1:2 host-guest complexes is accomplished by C-H⋯O, C-H⋯N and C-H⋯π inter-actions, which create a three-dimensional supra-molecular network. © Amrhein et al. 2021.