| x | y | z | Uiso*/Ueq | ||
| O1 | 0.20711 (3) | 0.14159 (10) | 0.06099 (12) | 0.0315 (3) | |
| O2 | 0.20245 (3) | 0.38939 (9) | 0.62925 (12) | 0.0282 (3) | |
| N1 | 0.18498 (4) | 0.16470 (11) | 0.31678 (14) | 0.0221 (3) | |
| N2 | 0.18241 (4) | 0.22441 (11) | 0.46481 (14) | 0.0229 (3) | |
| C1 | 0.20713 (5) | 0.20250 (14) | 0.19094 (18) | 0.0241 (3) | |
| C2 | 0.22975 (5) | 0.31536 (14) | 0.22369 (18) | 0.0257 (4) | |
| H2 | 0.2460 | 0.3470 | 0.1432 | 0.031* | |
| C3 | 0.22792 (5) | 0.37578 (14) | 0.36727 (18) | 0.0253 (4) | |
| H3 | 0.2427 | 0.4499 | 0.3894 | 0.030* | |
| C4 | 0.20319 (5) | 0.32523 (14) | 0.48542 (17) | 0.0231 (3) | |
| C5 | 0.15786 (4) | 0.05874 (13) | 0.29089 (17) | 0.0232 (3) | |
| H5A | 0.1559 | 0.0173 | 0.3982 | 0.028* | |
| H5B | 0.1698 | 0.0000 | 0.2164 | 0.028* | |
| C6 | 0.11536 (5) | 0.09390 (13) | 0.21683 (17) | 0.0222 (3) | |
| C7 | 0.09415 (5) | 0.01638 (14) | 0.10195 (17) | 0.0257 (4) | |
| H7 | 0.1068 | −0.0570 | 0.0701 | 0.031* | |
| C8 | 0.05468 (5) | 0.04490 (15) | 0.03337 (18) | 0.0298 (4) | |
| H8 | 0.0406 | −0.0082 | −0.0461 | 0.036* | |
| C9 | 0.03585 (5) | 0.15088 (15) | 0.08102 (19) | 0.0304 (4) | |
| H9 | 0.0088 | 0.1706 | 0.0347 | 0.036* | |
| C10 | 0.05657 (5) | 0.22800 (14) | 0.19643 (19) | 0.0289 (4) | |
| H10 | 0.0436 | 0.3004 | 0.2299 | 0.035* | |
| C11 | 0.09614 (5) | 0.20016 (14) | 0.26341 (18) | 0.0261 (4) | |
| H11 | 0.1102 | 0.2540 | 0.3417 | 0.031* | |
| C12 | 0.17631 (5) | 0.34314 (15) | 0.74918 (18) | 0.0281 (4) | |
| H12A | 0.1835 | 0.3852 | 0.8562 | 0.034* | |
| H12B | 0.1818 | 0.2546 | 0.7665 | 0.034* | |
| C13 | 0.13136 (5) | 0.36113 (13) | 0.69709 (17) | 0.0246 (4) | |
| C14 | 0.10296 (5) | 0.28071 (14) | 0.75401 (18) | 0.0274 (4) | |
| H14 | 0.1122 | 0.2156 | 0.8260 | 0.033* | |
| C15 | 0.06137 (5) | 0.29469 (14) | 0.70671 (19) | 0.0301 (4) | |
| H15 | 0.0422 | 0.2389 | 0.7454 | 0.036* | |
| C16 | 0.04764 (5) | 0.39007 (14) | 0.60290 (19) | 0.0317 (4) | |
| H16 | 0.0191 | 0.3996 | 0.5698 | 0.038* | |
| C17 | 0.07560 (5) | 0.47139 (15) | 0.54761 (19) | 0.0317 (4) | |
| H17 | 0.0663 | 0.5371 | 0.4768 | 0.038* | |
| C18 | 0.11706 (5) | 0.45739 (14) | 0.59503 (18) | 0.0293 (4) | |
| H18 | 0.1360 | 0.5142 | 0.5575 | 0.035* |