| x | y | z | Uiso*/Ueq | ||
| O1 | 1.1983 (3) | 0.2968 (2) | −0.07350 (16) | 0.0520 (6) | |
| O2 | 1.3969 (3) | 0.5931 (3) | −0.13385 (19) | 0.0636 (7) | |
| O3 | 1.6159 (2) | 0.3997 (3) | −0.17937 (17) | 0.0531 (6) | |
| C1 | 0.8429 (3) | 0.0447 (3) | 0.0519 (2) | 0.0431 (7) | |
| H1A | 0.7382 | 0.0734 | 0.0859 | 0.052* | |
| C2 | 0.9507 (3) | 0.1863 (4) | 0.0139 (2) | 0.0444 (7) | |
| H2A | 0.9186 | 0.3114 | 0.0235 | 0.053* | |
| C3 | 1.1039 (3) | 0.1452 (4) | −0.0376 (2) | 0.0425 (7) | |
| C4 | 1.3668 (3) | 0.2569 (4) | −0.1199 (2) | 0.0460 (7) | |
| H4A | 1.3449 | 0.1844 | −0.1896 | 0.055* | |
| H4B | 1.4456 | 0.1845 | −0.0658 | 0.055* | |
| C5 | 1.4535 (3) | 0.4417 (4) | −0.1439 (2) | 0.0441 (7) | |
| C6 | 1.7243 (4) | 0.5536 (4) | −0.2101 (3) | 0.0617 (8) | |
| H6A | 1.8350 | 0.5067 | −0.2354 | 0.093* | |
| H6B | 1.7513 | 0.6340 | −0.1452 | 0.093* | |
| H6C | 1.6595 | 0.6240 | −0.2705 | 0.093* |