| x | y | z | Uiso*/Ueq | ||
| O13 | −0.22417 (16) | 0.06653 (12) | 0.08642 (7) | 0.0311 (2) | |
| O21 | 0.29524 (16) | 0.56560 (10) | 0.41358 (7) | 0.0261 (2) | |
| O41 | 1.14895 (16) | 0.88605 (11) | 0.31075 (7) | 0.0273 (2) | |
| N12 | 0.05891 (19) | 0.17759 (13) | 0.09919 (8) | 0.0255 (3) | |
| C1 | 0.3951 (2) | 0.45758 (15) | 0.22073 (10) | 0.0231 (3) | |
| C2 | 0.4791 (2) | 0.58860 (15) | 0.33490 (9) | 0.0228 (3) | |
| C3 | 0.7331 (2) | 0.72870 (15) | 0.36234 (9) | 0.0237 (3) | |
| H3 | 0.789071 | 0.815115 | 0.439846 | 0.028* | |
| C4 | 0.9063 (2) | 0.74213 (15) | 0.27541 (10) | 0.0238 (3) | |
| C5 | 0.8276 (2) | 0.61490 (15) | 0.16177 (10) | 0.0247 (3) | |
| H5 | 0.945380 | 0.624026 | 0.102665 | 0.030* | |
| C6 | 0.5741 (2) | 0.47475 (15) | 0.13657 (10) | 0.0245 (3) | |
| H6 | 0.520758 | 0.387495 | 0.059294 | 0.029* | |
| C11 | 0.1194 (2) | 0.31641 (15) | 0.19252 (10) | 0.0242 (3) | |
| H11 | −0.017316 | 0.328624 | 0.244952 | 0.029* | |
| C21 | 0.3513 (2) | 0.70704 (15) | 0.52560 (9) | 0.0281 (3) | |
| H21A | 0.196509 | 0.679099 | 0.571095 | 0.042* | |
| H21B | 0.364539 | 0.821605 | 0.514202 | 0.042* | |
| H21C | 0.531398 | 0.717369 | 0.568289 | 0.042* | |
| C41 | 1.3260 (2) | 0.90933 (16) | 0.22272 (10) | 0.0278 (3) | |
| H41A | 1.490351 | 1.018155 | 0.257704 | 0.042* | |
| H41B | 1.216391 | 0.922054 | 0.158580 | 0.042* | |
| H41C | 1.392155 | 0.803696 | 0.191690 | 0.042* | |
| H13 | −0.235 (4) | −0.031 (2) | 0.0244 (16) | 0.049 (5)* |