Table 2. Cavity volumes occupied by the water of crystallization.
| Complete structure | Water deleted | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Void volume (%) | Void volume (Å3) | Void volume (%) | Void volume (Å3) | ‘Cavity’ size (Å) | Z | Refined occupancy | Volume per water (Å3) | Volume per asymmetric unit (Å3) | |
| (1b) | 2.6 | 97.98 | 4.5 | 166.74 | 68.74 | 8 | 0.5 | 17.19 | 8.59 |
| (1aβ) | 6.4 | 90.86 | 9.8 | 139.7 | 48.84 | 4 | 0.25 | 12.21 | 12.21 |
| (1aα) | 12.1 | 180.85 | 15.7 | 234.23 | 53.38 | 4 | 1 | 13.35 | 13.35 |