| x | y | z | Uiso*/Ueq | ||
| O1 | 0.3166 (2) | 0.3573 (2) | 0.70834 (5) | 0.0287 (3) | |
| O2 | 0.2328 (3) | 0.2934 (2) | 0.51283 (6) | 0.0333 (3) | |
| O3 | 0.3843 (3) | 0.6459 (2) | 0.56835 (6) | 0.0322 (3) | |
| H3 | 0.529 (9) | 0.681 (8) | 0.540 (2) | 0.117 (15)* | |
| O4 | 1.3191 (3) | 1.1439 (2) | 0.91390 (6) | 0.0347 (3) | |
| N1 | 0.3525 (3) | 0.7850 (2) | 0.72813 (6) | 0.0238 (3) | |
| H1 | 0.2927 | 0.9262 | 0.7169 | 0.029* | |
| C1 | 0.2405 (3) | 0.5648 (3) | 0.70006 (7) | 0.0212 (3) | |
| C2 | 0.0055 (3) | 0.5917 (3) | 0.65734 (7) | 0.0236 (3) | |
| H2A | −0.1643 | 0.5631 | 0.6801 | 0.028* | |
| H2B | 0.0205 | 0.7669 | 0.6428 | 0.028* | |
| C3 | −0.0012 (3) | 0.4045 (3) | 0.60311 (7) | 0.0230 (3) | |
| C4 | 0.2171 (3) | 0.4458 (3) | 0.55784 (7) | 0.0235 (3) | |
| C5 | −0.1886 (4) | 0.2087 (3) | 0.59389 (8) | 0.0302 (4) | |
| H5A | −0.335 (4) | 0.171 (4) | 0.6228 (10) | 0.030 (5)* | |
| H5B | −0.180 (5) | 0.095 (5) | 0.5563 (12) | 0.051 (7)* | |
| C6 | 0.5569 (3) | 0.8108 (3) | 0.77393 (7) | 0.0216 (3) | |
| C7 | 0.7359 (3) | 1.0308 (3) | 0.77582 (8) | 0.0257 (4) | |
| H7 | 0.7233 | 1.1541 | 0.7461 | 0.031* | |
| C8 | 0.9319 (3) | 1.0702 (3) | 0.82088 (8) | 0.0254 (4) | |
| H8 | 1.0534 | 1.2211 | 0.8218 | 0.030* | |
| C9 | 0.9549 (3) | 0.8921 (3) | 0.86518 (7) | 0.0223 (3) | |
| C10 | 0.7744 (3) | 0.6724 (3) | 0.86265 (7) | 0.0255 (4) | |
| H10 | 0.7873 | 0.5488 | 0.8923 | 0.031* | |
| C11 | 0.5764 (3) | 0.6305 (3) | 0.81778 (8) | 0.0255 (4) | |
| H11 | 0.4545 | 0.4799 | 0.8168 | 0.031* | |
| C12 | 1.1696 (3) | 0.9468 (3) | 0.91332 (7) | 0.0253 (4) | |
| C13 | 1.1922 (4) | 0.7541 (3) | 0.96093 (8) | 0.0343 (4) | |
| H13A | 1.2316 | 0.5927 | 0.9409 | 0.051* | |
| H13B | 1.0227 | 0.7275 | 0.9830 | 0.051* | |
| H13C | 1.3371 | 0.8164 | 0.9899 | 0.051* |