| x | y | z | Uiso*/Ueq | ||
| O1 | 1.0688 (3) | −0.07918 (7) | 0.34393 (6) | 0.0382 (3) | |
| O2 | 0.6572 (3) | −0.06852 (7) | 0.24525 (6) | 0.0374 (3) | |
| H2 | 0.7719 | −0.0968 | 0.2741 | 0.056* | |
| O3 | 1.4961 (3) | −0.08333 (8) | 0.43931 (7) | 0.0390 (3) | |
| H3 | 1.4061 | −0.1013 | 0.3995 | 0.058* | |
| O4 | 0.4289 (3) | 0.24323 (8) | 0.15520 (6) | 0.0405 (3) | |
| C1 | 1.0352 (3) | 0.00668 (10) | 0.36067 (8) | 0.0288 (3) | |
| C2 | 0.2546 (5) | 0.20454 (13) | 0.09489 (11) | 0.0447 (5) | |
| H2A | 0.3649 | 0.1660 | 0.0583 | 0.067* | |
| H2B | 0.1664 | 0.2567 | 0.0657 | 0.067* | |
| H2C | 0.1130 | 0.1644 | 0.1194 | 0.067* | |
| C11 | 0.8770 (3) | 0.06797 (10) | 0.30686 (8) | 0.0273 (3) | |
| C12 | 0.6941 (3) | 0.02686 (10) | 0.25159 (8) | 0.0279 (3) | |
| C13 | 0.5372 (4) | 0.08324 (11) | 0.20056 (8) | 0.0296 (3) | |
| H13 | 0.4108 | 0.0546 | 0.1648 | 0.036* | |
| C14 | 0.5676 (4) | 0.18145 (10) | 0.20262 (8) | 0.0309 (3) | |
| C15 | 0.7562 (4) | 0.22409 (10) | 0.25446 (8) | 0.0335 (4) | |
| H15 | 0.7797 | 0.2913 | 0.2545 | 0.040* | |
| C16 | 0.9063 (4) | 0.16846 (10) | 0.30496 (8) | 0.0309 (3) | |
| H16 | 1.0341 | 0.1980 | 0.3398 | 0.037* | |
| C21 | 1.1541 (4) | 0.04328 (10) | 0.43571 (8) | 0.0275 (3) | |
| C22 | 1.3752 (4) | −0.00534 (10) | 0.47108 (9) | 0.0297 (3) | |
| C23 | 1.4840 (4) | 0.02689 (11) | 0.54312 (9) | 0.0344 (4) | |
| H23 | 1.6380 | −0.0046 | 0.5659 | 0.041* | |
| C24 | 1.3687 (4) | 0.10414 (12) | 0.58103 (9) | 0.0373 (4) | |
| H24 | 1.4441 | 0.1256 | 0.6298 | 0.045* | |
| C25 | 1.1439 (4) | 0.15086 (11) | 0.54881 (9) | 0.0355 (4) | |
| H25 | 1.0621 | 0.2030 | 0.5760 | 0.043* | |
| C26 | 1.0397 (4) | 0.12097 (10) | 0.47670 (8) | 0.0310 (3) | |
| H26 | 0.8872 | 0.1537 | 0.4543 | 0.037* |