Fig. 8
From: Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software
The halogen bonded rotaxane structure. The halogen bonded rotaxane structure is shown (top) with the thread in green, the two disordered components of the macrocyle in red and blue and the I ···Br interaction shown as a dotted line. A displacement ellipsoid plot is shown (bottom) with the hydrogen atoms omitted for clarity. In this structure, constraints were used for atoms in the macrocycle that were in very close proximity to reduce the correlation