Table 2. A summary of energies and their relation to occupancies.

No.	CCDC refcode	Occupancy of major component	Occupancy of minor component	Energy of major component, minor component set to ± 0.0 (kJ mol−1)
I	CAWWIJ	0.97	0.03	−0.16
II	DULKAX	0.52	0.48	−1.0 (per molecule)
III	FOVPOY	0.60	0.40	−4.03 (both converge to similar conformation)
IV	FUGXIO01	0.97	0.03	−16.3 (−2.57 from ONIOM)
V	IRUMAL	0.80	0.20	−0.54
VI	LERJID	0.71	0.29	−0.82
VII	NIQVIT	0.66	0.34	−0.23
VIII	MUCDUK	0.58	0.42	+1.08
IX	SOYMID	0.66	0.34	−0.91
X	ZZZKAY03	0.50	0.50	+0.60