| x | y | z | Uiso*/Ueq | ||
| O1 | 0.5220 (4) | 0.40726 (17) | 0.61847 (14) | 0.0268 (5) | |
| O2 | −0.1301 (4) | 0.7060 (2) | 0.55343 (15) | 0.0370 (6) | |
| O3 | 0.0363 (4) | 0.24966 (17) | 0.82369 (14) | 0.0261 (5) | |
| N1 | 0.1946 (5) | 0.5578 (2) | 0.58770 (16) | 0.0224 (6) | |
| H1 | 0.277 (7) | 0.580 (3) | 0.5224 (14) | 0.062 (12)* | |
| N2 | 0.1685 (5) | 0.4378 (2) | 0.74966 (16) | 0.0219 (5) | |
| N3 | −0.0574 (4) | 0.5017 (2) | 0.78892 (16) | 0.0216 (5) | |
| C1 | 0.3099 (6) | 0.4641 (2) | 0.6493 (2) | 0.0227 (6) | |
| C2 | −0.0396 (6) | 0.6266 (3) | 0.6174 (2) | 0.0248 (6) | |
| C3 | −0.1586 (5) | 0.5929 (2) | 0.73057 (19) | 0.0207 (6) | |
| C4 | −0.3984 (5) | 0.6607 (2) | 0.7819 (2) | 0.0217 (6) | |
| C5 | −0.5471 (6) | 0.7527 (2) | 0.7267 (2) | 0.0257 (6) | |
| H5 | −0.5003 | 0.7749 | 0.6520 | 0.031* | |
| C6 | −0.7664 (6) | 0.8135 (3) | 0.7801 (2) | 0.0305 (7) | |
| H6 | −0.8691 | 0.8762 | 0.7415 | 0.037* | |
| C7 | −0.8330 (6) | 0.7822 (3) | 0.8889 (2) | 0.0292 (7) | |
| H7 | −0.9804 | 0.8239 | 0.9252 | 0.035* | |
| C8 | −0.6862 (6) | 0.6905 (3) | 0.9448 (2) | 0.0299 (7) | |
| H8 | −0.7345 | 0.6689 | 1.0195 | 0.036* | |
| C9 | −0.4675 (6) | 0.6294 (3) | 0.8926 (2) | 0.0263 (7) | |
| H9 | −0.3655 | 0.5668 | 0.9318 | 0.032* | |
| C10 | 0.2431 (6) | 0.3324 (3) | 0.8212 (2) | 0.0248 (6) | |
| H10A | 0.4350 | 0.3013 | 0.7963 | 0.030* | |
| H10B | 0.2581 | 0.3506 | 0.8950 | 0.030* | |
| C11 | 0.0328 (6) | 0.2037 (3) | 0.7240 (2) | 0.0266 (7) | |
| H11A | 0.2318 | 0.1769 | 0.7022 | 0.032* | |
| H11B | −0.0311 | 0.2649 | 0.6670 | 0.032* | |
| C12 | −0.1666 (6) | 0.1064 (3) | 0.7350 (2) | 0.0297 (7) | |
| C13 | −0.2911 (7) | 0.0595 (3) | 0.8283 (2) | 0.0357 (8) | |
| H13A | −0.2548 | 0.0879 | 0.8928 | 0.043* | |
| H13B | −0.4166 | −0.0025 | 0.8307 | 0.043* | |
| C14 | −0.2130 (7) | 0.0672 (3) | 0.6292 (2) | 0.0375 (8) | |
| H14A | −0.3299 | −0.0013 | 0.6420 | 0.056* | |
| H14B | −0.0245 | 0.0489 | 0.5934 | 0.056* | |
| H14C | −0.3148 | 0.1284 | 0.5833 | 0.056* |