| x | y | z | Uiso*/Ueq | ||
| O12 | 0.67375 (11) | 0.32986 (16) | 0.53007 (4) | 0.0374 (4) | |
| O14 | 0.56063 (13) | 0.13497 (17) | 0.48138 (5) | 0.0433 (4) | |
| N2 | 0.51402 (15) | 0.8855 (2) | 0.42476 (5) | 0.0347 (4) | |
| N1 | 0.49999 (14) | 0.9151 (2) | 0.38046 (5) | 0.0384 (4) | |
| O22 | 0.29208 (18) | 0.8202 (3) | 0.35137 (6) | 0.0677 (5) | |
| O21 | 0.64259 (19) | 1.0090 (3) | 0.18438 (6) | 0.0803 (7) | |
| C8 | 0.63357 (15) | 0.3973 (2) | 0.49290 (6) | 0.0287 (4) | |
| C9 | 0.57465 (16) | 0.2905 (2) | 0.46661 (6) | 0.0306 (4) | |
| C7 | 0.64750 (15) | 0.5586 (2) | 0.48084 (6) | 0.0298 (4) | |
| H7 | 0.686502 | 0.629245 | 0.498546 | 0.036* | |
| C6 | 0.60392 (16) | 0.6168 (2) | 0.44254 (6) | 0.0312 (4) | |
| C11 | 0.54679 (16) | 0.5094 (2) | 0.41631 (6) | 0.0346 (5) | |
| H11 | 0.517910 | 0.546425 | 0.390526 | 0.042* | |
| C3 | 0.61976 (16) | 0.7953 (2) | 0.43154 (7) | 0.0348 (5) | |
| H3 | 0.660239 | 0.848056 | 0.454879 | 0.042* | |
| C10 | 0.53234 (17) | 0.3472 (2) | 0.42823 (6) | 0.0354 (5) | |
| H10 | 0.494061 | 0.276326 | 0.410349 | 0.042* | |
| C5 | 0.59163 (17) | 0.8914 (2) | 0.36073 (7) | 0.0376 (5) | |
| C15 | 0.60588 (19) | 0.9252 (3) | 0.31515 (7) | 0.0431 (5) | |
| C4 | 0.68056 (18) | 0.8284 (3) | 0.38953 (7) | 0.0450 (6) | |
| H4A | 0.738080 | 0.909351 | 0.393418 | 0.054* | |
| H4B | 0.712858 | 0.728975 | 0.378196 | 0.054* | |
| C13 | 0.7444 (2) | 0.4300 (3) | 0.55573 (7) | 0.0482 (6) | |
| H13A | 0.803642 | 0.471013 | 0.538454 | 0.072* | |
| H13B | 0.773932 | 0.366112 | 0.578791 | 0.072* | |
| H13C | 0.703076 | 0.520021 | 0.567146 | 0.072* | |
| C16 | 0.6949 (2) | 0.8613 (3) | 0.29308 (8) | 0.0574 (7) | |
| H16 | 0.746563 | 0.798987 | 0.307775 | 0.069* | |
| C18 | 0.6333 (2) | 0.9799 (3) | 0.22753 (8) | 0.0597 (7) | |
| C20 | 0.5313 (2) | 1.0207 (3) | 0.29215 (8) | 0.0615 (7) | |
| H20 | 0.471444 | 1.067128 | 0.306189 | 0.074* | |
| C17 | 0.7088 (2) | 0.8877 (3) | 0.24971 (8) | 0.0654 (8) | |
| H17 | 0.769099 | 0.843147 | 0.235584 | 0.079* | |
| C19 | 0.5450 (2) | 1.0475 (4) | 0.24884 (8) | 0.0723 (9) | |
| H19 | 0.494359 | 1.111272 | 0.234017 | 0.087* | |
| H2 | 0.4564 (18) | 0.832 (3) | 0.4332 (7) | 0.042 (6)* | |
| H22A | 0.317 (3) | 0.729 (5) | 0.3380 (11) | 0.109 (14)* | |
| H22B | 0.364 (3) | 0.867 (4) | 0.3581 (10) | 0.106 (12)* | |
| H14 | 0.533 (2) | 0.072 (4) | 0.4599 (9) | 0.082 (10)* | |
| H21 | 0.705 (3) | 0.949 (5) | 0.1719 (12) | 0.130 (14)* |