Table 1. Internal volumes of host molecule cryptophane-A and derivatives 1 and 2, guest volumes, and packing coefficients.

Guest	Host	Internal volume (Å3)*	Guest volume (Å3)	Packing coefficient†
'Collapsed'	CS-2	—	—	—
Partial occupancy	CC-1‡	87	—	—
H2O	Crypt-A	88	18	0.20§
MeOH	2	84	33	0.39
Xe	2 (conf. 1)∥	89	42	0.47
	2 (conf. 2)∥	87	42	0.48
	1	85	42	0.49
	Crypt-A	89	42	0.47
CDCl3	2 (conf. 1)∥	102	72	0.71
	2 (conf. 2)∥	98	72	0.73

*Internal volumes were calculated using Deep View/Swiss Pdb Viewer.

^†Packing coefficient is guest volume divided by host internal volume.

^‡Diffuse electron density was observed inside the CC-1 cavity, which cannot be assigned to an encapsulated guest but is likely due to trace water.

^§This value is based on one bound water molecule, whereas partial electron density corresponding to water in seven different positions was observed.

^∥Some crystal structures gave two conformers, which differed slightly in the orientations of the side chains and in their calculated internal volumes.