| x | y | z | Uiso*/Ueq | ||
| O1 | 1.0416 (3) | 0.23597 (8) | 0.63923 (7) | 0.0197 (3) | |
| H1 | 1.079 (4) | 0.2226 (12) | 0.6879 (12) | 0.029* | |
| O2 | 0.8286 (3) | 0.30070 (8) | 0.78169 (8) | 0.0217 (3) | |
| H2 | 0.756 (4) | 0.3261 (12) | 0.8230 (13) | 0.033* | |
| O3 | 0.6921 (2) | 0.64877 (8) | 0.71119 (8) | 0.0195 (3) | |
| O4 | 0.3362 (2) | 0.59134 (8) | 0.77989 (8) | 0.0178 (3) | |
| N1 | 0.4423 (3) | 0.63903 (10) | 0.56253 (9) | 0.0161 (3) | |
| C1 | 0.5531 (3) | 0.39895 (10) | 0.55641 (11) | 0.0181 (3) | |
| H1D | 0.4956 | 0.4210 | 0.5038 | 0.022* | |
| C2 | 0.7537 (3) | 0.33268 (10) | 0.56033 (12) | 0.0179 (4) | |
| H2A | 0.8285 | 0.3086 | 0.5106 | 0.022* | |
| C3 | 0.8447 (3) | 0.30165 (11) | 0.63657 (11) | 0.0147 (4) | |
| C4 | 0.7284 (3) | 0.33587 (10) | 0.70898 (11) | 0.0148 (4) | |
| C5 | 0.5249 (3) | 0.39978 (10) | 0.70502 (11) | 0.0162 (4) | |
| H5 | 0.4443 | 0.4213 | 0.7548 | 0.019* | |
| C6 | 0.4353 (3) | 0.43341 (10) | 0.62813 (10) | 0.0146 (4) | |
| C7 | 0.2087 (3) | 0.50298 (11) | 0.62467 (11) | 0.0171 (4) | |
| H7A | 0.0765 | 0.4871 | 0.6681 | 0.020* | |
| H7B | 0.1181 | 0.4972 | 0.5703 | 0.020* | |
| C8 | 0.2934 (3) | 0.60417 (11) | 0.63659 (11) | 0.0140 (4) | |
| H8 | 0.1278 | 0.6422 | 0.6433 | 0.017* | |
| C9 | 0.4670 (3) | 0.61855 (10) | 0.71259 (10) | 0.0143 (3) | |
| C10 | 0.4845 (4) | 0.59408 (12) | 0.85779 (10) | 0.0236 (4) | |
| H10A | 0.6548 | 0.5614 | 0.8511 | 0.035* | |
| H10B | 0.3790 | 0.5644 | 0.9015 | 0.035* | |
| H10C | 0.5195 | 0.6584 | 0.8731 | 0.035* | |
| H1A | 0.310 (4) | 0.6414 (16) | 0.5153 (14) | 0.058 (7)* | |
| H1B | 0.598 (3) | 0.6084 (11) | 0.5497 (12) | 0.021 (5)* | |
| H1C | 0.480 (4) | 0.7033 (14) | 0.5694 (12) | 0.046 (6)* | |
| Cl1 | 0.95062 (9) | 0.63979 (3) | 0.44397 (3) | 0.01993 (10) |