| x | y | z | Uiso*/Ueq | ||
| O1 | 0.13821 (11) | 0.18686 (15) | 0.32930 (8) | 0.0794 (4) | |
| O2 | 0.26594 (9) | 0.35672 (14) | 0.26545 (7) | 0.0758 (3) | |
| O3 | 0.51456 (8) | 0.87081 (13) | −0.15126 (7) | 0.0666 (3) | |
| C1 | 0.03317 (10) | 0.26022 (14) | 0.04622 (10) | 0.0486 (3) | |
| H1A | 0.0518 | 0.3125 | −0.0078 | 0.058* | |
| C2 | −0.06268 (11) | 0.17724 (16) | 0.02260 (12) | 0.0553 (3) | |
| C3 | −0.08898 (13) | 0.10217 (19) | 0.10552 (15) | 0.0704 (4) | |
| H3A | −0.1538 | 0.0472 | 0.0921 | 0.084* | |
| C4 | −0.02277 (15) | 0.10664 (19) | 0.20568 (15) | 0.0728 (4) | |
| H4A | −0.0427 | 0.0543 | 0.2590 | 0.087* | |
| C5 | 0.07432 (12) | 0.18853 (16) | 0.22906 (11) | 0.0581 (4) | |
| C6 | 0.10376 (10) | 0.26897 (14) | 0.14840 (10) | 0.0468 (3) | |
| C7 | 0.20644 (11) | 0.35632 (16) | 0.17338 (10) | 0.0502 (3) | |
| C8 | 0.23943 (10) | 0.44232 (15) | 0.09183 (10) | 0.0488 (3) | |
| H8A | 0.1929 | 0.4469 | 0.0240 | 0.059* | |
| C9 | 0.33518 (10) | 0.51410 (15) | 0.11356 (10) | 0.0478 (3) | |
| H9A | 0.3790 | 0.5037 | 0.1822 | 0.057* | |
| C10 | 0.38013 (9) | 0.60674 (14) | 0.04375 (9) | 0.0442 (3) | |
| C11 | 0.48166 (10) | 0.67433 (16) | 0.08326 (10) | 0.0501 (3) | |
| H11A | 0.5188 | 0.6589 | 0.1536 | 0.060* | |
| C12 | 0.52938 (10) | 0.76377 (16) | 0.02169 (10) | 0.0504 (3) | |
| H12A | 0.5973 | 0.8081 | 0.0504 | 0.060* | |
| C13 | 0.47519 (10) | 0.78657 (15) | −0.08275 (9) | 0.0477 (3) | |
| C14 | 0.37276 (11) | 0.72165 (17) | −0.12373 (10) | 0.0581 (4) | |
| H14A | 0.3355 | 0.7385 | −0.1939 | 0.070* | |
| C15 | 0.32612 (10) | 0.63348 (16) | −0.06231 (10) | 0.0542 (3) | |
| H15A | 0.2577 | 0.5907 | −0.0912 | 0.065* | |
| C16 | −0.13460 (12) | 0.16543 (19) | −0.08791 (14) | 0.0704 (4) | |
| H16A | −0.1021 | 0.2204 | −0.1347 | 0.106* | |
| H16B | −0.2051 | 0.2077 | −0.0911 | 0.106* | |
| H16C | −0.1427 | 0.0606 | −0.1086 | 0.106* | |
| C17 | 0.61893 (12) | 0.93974 (19) | −0.11419 (12) | 0.0645 (4) | |
| H17A | 0.6362 | 0.9942 | −0.1708 | 0.097* | |
| H17B | 0.6731 | 0.8627 | −0.0886 | 0.097* | |
| H17C | 0.6181 | 1.0090 | −0.0581 | 0.097* | |
| H1O1 | 0.2008 (17) | 0.245 (2) | 0.3290 (16) | 0.107 (7)* |