| x | y | z | Uiso*/Ueq | ||
| O1 | 0.5605 (4) | 0.02737 (18) | 0.15111 (17) | 0.0701 (6) | |
| O2 | −0.0574 (4) | 0.58652 (17) | 0.37154 (16) | 0.0608 (5) | |
| C6 | 0.0623 (5) | 0.4844 (2) | 0.3031 (2) | 0.0495 (6) | |
| C5 | 0.4180 (5) | 0.2017 (2) | 0.3531 (2) | 0.0505 (6) | |
| H5 | 0.4064 | 0.2313 | 0.4465 | 0.061* | |
| C4 | 0.5534 (5) | 0.0730 (3) | 0.2899 (2) | 0.0518 (6) | |
| C3 | 0.6756 (6) | −0.0219 (3) | 0.3396 (3) | 0.0699 (7) | |
| H3 | 0.6993 | −0.0158 | 0.4307 | 0.084* | |
| C2 | 0.7615 (7) | −0.1334 (3) | 0.2251 (4) | 0.0826 (9) | |
| H2 | 0.8504 | −0.2151 | 0.2268 | 0.099* | |
| C7 | 0.0863 (7) | 0.4567 (3) | 0.1567 (3) | 0.0774 (8) | |
| H7A | 0.0404 | 0.5436 | 0.1365 | 0.116* | |
| H7B | −0.0622 | 0.3557 | 0.0911 | 0.116* | |
| H7C | 0.2963 | 0.4531 | 0.1481 | 0.116* | |
| C1 | 0.6908 (7) | −0.0983 (3) | 0.1166 (3) | 0.0850 (9) | |
| H1 | 0.7253 | −0.1522 | 0.0282 | 0.102* | |
| N2 | 0.1808 (4) | 0.39408 (19) | 0.36019 (18) | 0.0499 (5) | |
| H2A | 0.1737 | 0.4099 | 0.4454 | 0.060* | |
| N1 | 0.3127 (4) | 0.27748 (19) | 0.28617 (18) | 0.0487 (5) |