| x | y | z | Uiso*/Ueq | ||
| O13 | −0.3161 (6) | 0.81289 (19) | 0.42174 (19) | 0.0376 (7) | |
| H13 | −0.382 (10) | 0.799 (3) | 0.485 (3) | 0.045 (12)* | |
| O21 | 0.3629 (5) | 0.73710 (18) | 0.18056 (18) | 0.0331 (6) | |
| O31 | 0.6683 (6) | 0.57595 (18) | 0.1198 (2) | 0.0370 (7) | |
| N12 | −0.1250 (7) | 0.7305 (2) | 0.4137 (2) | 0.0328 (7) | |
| C1 | 0.1671 (8) | 0.6379 (3) | 0.3072 (3) | 0.0311 (8) | |
| C2 | 0.3440 (8) | 0.6450 (2) | 0.2283 (3) | 0.0309 (8) | |
| C3 | 0.5135 (8) | 0.5622 (2) | 0.1997 (3) | 0.0315 (8) | |
| C4 | 0.5069 (9) | 0.4725 (3) | 0.2525 (2) | 0.0331 (9) | |
| H4 | 0.620619 | 0.415756 | 0.234431 | 0.040* | |
| C5 | 0.3334 (9) | 0.4664 (3) | 0.3318 (3) | 0.0344 (8) | |
| H5 | 0.332576 | 0.405472 | 0.368039 | 0.041* | |
| C6 | 0.1631 (9) | 0.5468 (3) | 0.3588 (3) | 0.0338 (9) | |
| H6 | 0.042859 | 0.540487 | 0.412457 | 0.041* | |
| C11 | −0.0229 (8) | 0.7232 (2) | 0.3309 (3) | 0.0332 (8) | |
| H11 | −0.069638 | 0.772807 | 0.284541 | 0.040* | |
| C21 | 0.2048 (9) | 0.7399 (3) | 0.0942 (3) | 0.0374 (9) | |
| H21A | 0.230310 | 0.806598 | 0.064099 | 0.056* | |
| H21B | 0.001542 | 0.728827 | 0.107410 | 0.056* | |
| H21C | 0.274481 | 0.686165 | 0.052004 | 0.056* | |
| C31 | 0.8511 (10) | 0.4933 (3) | 0.0919 (3) | 0.0390 (10) | |
| H31A | 0.952242 | 0.511808 | 0.033893 | 0.059* | |
| H31B | 0.735578 | 0.432080 | 0.080781 | 0.059* | |
| H31C | 0.990297 | 0.479650 | 0.141905 | 0.059* |