| x | y | z | Uiso*/Ueq | ||
| O1 | 0.02716 (16) | 0.08341 (7) | 0.41101 (7) | 0.0343 (2) | |
| O2 | 0.4112 (3) | 0.11125 (12) | 0.89447 (9) | 0.0693 (4) | |
| O3 | 0.6594 (3) | 0.21980 (8) | 0.94461 (8) | 0.0584 (4) | |
| N1 | 0.5674 (2) | 0.16321 (9) | 0.88471 (8) | 0.0386 (3) | |
| C1 | 0.2098 (2) | 0.07918 (8) | 0.38436 (8) | 0.0223 (2) | |
| C2 | 0.4494 (2) | 0.05901 (8) | 0.45303 (8) | 0.0206 (2) | |
| H2 | 0.5684 | 0.1074 | 0.4506 | 0.025* | |
| C3 | 0.44539 (19) | 0.03813 (8) | 0.55776 (8) | 0.0203 (2) | |
| H3 | 0.2767 | 0.0331 | 0.5629 | 0.024* | |
| C11 | 0.2032 (2) | 0.09061 (8) | 0.28021 (8) | 0.0224 (2) | |
| C12 | 0.3971 (2) | 0.12395 (9) | 0.24994 (9) | 0.0266 (3) | |
| H12 | 0.5414 | 0.1391 | 0.2960 | 0.032* | |
| C13 | 0.3792 (2) | 0.13495 (10) | 0.15237 (9) | 0.0333 (3) | |
| H13 | 0.5096 | 0.1596 | 0.1318 | 0.040* | |
| C14 | 0.1718 (3) | 0.11009 (11) | 0.08487 (10) | 0.0371 (3) | |
| H14 | 0.1607 | 0.1173 | 0.0181 | 0.045* | |
| C15 | −0.0192 (2) | 0.07487 (10) | 0.11440 (9) | 0.0358 (3) | |
| H15 | −0.1599 | 0.0565 | 0.0680 | 0.043* | |
| C16 | −0.0049 (2) | 0.06645 (9) | 0.21178 (9) | 0.0287 (3) | |
| H16 | −0.1381 | 0.0440 | 0.2320 | 0.034* | |
| C21 | 0.5883 (2) | 0.09762 (8) | 0.63665 (8) | 0.0209 (2) | |
| C22 | 0.5151 (2) | 0.10549 (8) | 0.72138 (8) | 0.0245 (2) | |
| H22 | 0.3736 | 0.0762 | 0.7275 | 0.029* | |
| C23 | 0.6502 (2) | 0.15632 (8) | 0.79654 (9) | 0.0276 (3) | |
| C24 | 0.8559 (2) | 0.20118 (9) | 0.79156 (9) | 0.0319 (3) | |
| H24 | 0.9447 | 0.2362 | 0.8441 | 0.038* | |
| C25 | 0.9279 (2) | 0.19330 (9) | 0.70728 (10) | 0.0307 (3) | |
| H25 | 1.0684 | 0.2235 | 0.7015 | 0.037* | |
| C26 | 0.7973 (2) | 0.14165 (8) | 0.63095 (9) | 0.0254 (2) | |
| H26 | 0.8512 | 0.1363 | 0.5740 | 0.030* |