Fig. 5. Single-crystal X-ray structure of the complex C₆₀@1₂.

a Hemispherically binded structure with π–π interaction highlighted in bonded dash line. The representative π–π interaction i with a centroid-to-centroid distance of 3.92 Å. b Same view in space-filling model. c Fully encapsulated structures with C‒H···S hydrogen bonds highlighted in white dash lines. The representative C‒H···S hydrogen bond: d_S···H (Å), ∠_C−H···S (deg), d_C···S (Å) −ii, 3.00, 166, 3.91. d Space-filling model representation of the dimeric structure. Color code: C₆₀ = green, S = gold, O = red, C = black, H = gray.