| x | y | z | Uiso*/Ueq | ||
| O1 | 0.80658 (9) | 0.22692 (10) | 0.28201 (4) | 0.0261 (2) | |
| O2 | 0.89760 (9) | 0.55049 (10) | 0.10826 (4) | 0.0273 (2) | |
| O3 | 0.67881 (9) | 0.58836 (11) | 0.11454 (5) | 0.0314 (2) | |
| O4 | 0.81461 (10) | 0.44760 (11) | −0.00431 (5) | 0.0356 (3) | |
| O5 | 1.01727 (10) | 0.81990 (11) | 0.09170 (5) | 0.0349 (3) | |
| C6 | 0.68207 (13) | 0.36659 (14) | 0.21024 (6) | 0.0237 (3) | |
| H6A | 0.6008 | 0.3944 | 0.1960 | 0.028* | |
| C7 | 0.78634 (13) | 0.42777 (14) | 0.18443 (6) | 0.0244 (3) | |
| H7A | 0.8686 | 0.4048 | 0.1989 | 0.029* | |
| N8 | 0.89355 (11) | 0.63213 (12) | 0.05495 (5) | 0.0246 (3) | |
| C9 | 0.68679 (12) | 0.26114 (14) | 0.25831 (6) | 0.0220 (3) | |
| C10 | 0.77299 (13) | 0.52965 (14) | 0.13407 (6) | 0.0233 (3) | |
| C11 | 0.96337 (13) | 0.76125 (14) | 0.04991 (6) | 0.0243 (3) | |
| C12 | 0.59420 (14) | 0.18035 (14) | 0.28687 (6) | 0.0255 (3) | |
| H12A | 0.5054 | 0.1829 | 0.2793 | 0.031* | |
| C13 | 0.85503 (13) | 0.56972 (15) | 0.00020 (6) | 0.0250 (3) | |
| C14 | 0.65847 (14) | 0.09163 (15) | 0.33025 (6) | 0.0270 (3) | |
| H14A | 0.6205 | 0.0249 | 0.3566 | 0.032* | |
| C15 | 0.78534 (14) | 0.12362 (15) | 0.32556 (6) | 0.0279 (3) | |
| H15A | 0.8503 | 0.0810 | 0.3489 | 0.034* | |
| C16 | 0.87575 (15) | 0.68378 (15) | −0.04765 (6) | 0.0289 (3) | |
| H16A | 0.7934 | 0.7229 | −0.0614 | 0.035* | |
| H16B | 0.9214 | 0.6439 | −0.0826 | 0.035* | |
| C17 | 0.95729 (14) | 0.80146 (15) | −0.01663 (6) | 0.0286 (3) | |
| H17A | 1.0438 | 0.8046 | −0.0341 | 0.034* | |
| H17B | 0.9170 | 0.8956 | −0.0217 | 0.034* |