| x | y | z | Uiso*/Ueq | ||
| O1 | 0.0477 (5) | 0.4383 (3) | 0.06246 (17) | 0.0418 (7) | |
| O2 | 0.5454 (4) | 0.3133 (2) | −0.01098 (14) | 0.0355 (6) | |
| C3 | −0.0344 (7) | 0.7839 (4) | 0.1635 (2) | 0.0361 (8) | |
| H3A | −0.1615 | 0.7951 | 0.1962 | 0.043* | |
| C11 | 0.5311 (6) | 0.3306 (3) | 0.0549 (2) | 0.0303 (7) | |
| C2 | 0.0105 (6) | 0.6644 (3) | 0.1340 (2) | 0.0324 (7) | |
| H2A | −0.0858 | 0.5940 | 0.1469 | 0.039* | |
| C6 | 0.2476 (6) | 0.5168 (3) | 0.05323 (19) | 0.0291 (7) | |
| H6A | 0.283 (8) | 0.528 (4) | −0.005 (2) | 0.035* | |
| C10 | 0.5749 (7) | 0.2346 (3) | 0.1141 (2) | 0.0388 (8) | |
| H10A | 0.7174 | 0.1845 | 0.1036 | 0.047* | |
| H10B | 0.4415 | 0.1751 | 0.1188 | 0.047* | |
| C12 | 0.2900 (8) | 0.8713 (4) | 0.0969 (2) | 0.0423 (9) | |
| H12A | 0.3851 | 0.9420 | 0.0837 | 0.051* | |
| C5 | 0.3327 (7) | 0.7509 (3) | 0.0683 (2) | 0.0373 (8) | |
| H5A | 0.4601 | 0.7397 | 0.0356 | 0.045* | |
| C1 | 0.1955 (6) | 0.6465 (3) | 0.08574 (18) | 0.0288 (7) | |
| C7 | 0.4634 (6) | 0.4583 (4) | 0.08953 (19) | 0.0322 (7) | |
| H7A | 0.595 (8) | 0.518 (5) | 0.075 (2) | 0.039* | |
| C4 | 0.1048 (6) | 0.8865 (3) | 0.1455 (2) | 0.0330 (7) | |
| C9 | 0.6046 (7) | 0.3132 (4) | 0.1835 (2) | 0.0443 (9) | |
| H9A | 0.7683 | 0.3411 | 0.1894 | 0.053* | |
| H9B | 0.5573 | 0.2637 | 0.2273 | 0.053* | |
| C8 | 0.4435 (8) | 0.4280 (4) | 0.1717 (2) | 0.0415 (9) | |
| H8A | 0.4946 | 0.5019 | 0.2017 | 0.050* | |
| H8B | 0.2810 | 0.4063 | 0.1850 | 0.050* | |
| Cl1 | 0.05251 (19) | 1.03468 (8) | 0.18560 (5) | 0.0445 (3) | |
| H1 | 0.075 (14) | 0.358 (6) | 0.044 (4) | 0.08 (2)* |