| x | y | z | Uiso*/Ueq | ||
| O1 | 0.44518 (18) | 0.62766 (11) | 0.68257 (5) | 0.0247 (3) | |
| O2 | 0.61050 (17) | 0.49358 (11) | 0.75201 (5) | 0.0259 (3) | |
| C1 | −0.0406 (2) | 0.65397 (15) | 0.55785 (7) | 0.0198 (4) | |
| C2 | −0.0799 (2) | 0.59770 (15) | 0.51299 (7) | 0.0211 (4) | |
| H2 | −0.1346 | 0.6322 | 0.4834 | 0.025* | |
| C3 | −0.0254 (2) | 0.47506 (15) | 0.51698 (7) | 0.0197 (4) | |
| C4 | 0.0428 (3) | 0.45757 (16) | 0.56522 (6) | 0.0207 (4) | |
| H4 | 0.0855 | 0.3857 | 0.5784 | 0.025* | |
| C5 | 0.0400 (2) | 0.56652 (15) | 0.59360 (6) | 0.0196 (4) | |
| C6 | 0.1117 (2) | 0.58571 (15) | 0.64113 (7) | 0.0204 (4) | |
| H6 | 0.1098 | 0.6635 | 0.6531 | 0.024* | |
| C7 | −0.0696 (2) | 0.77839 (15) | 0.56788 (7) | 0.0201 (4) | |
| C8 | −0.1120 (3) | 0.82200 (15) | 0.61722 (7) | 0.0232 (4) | |
| H8 | −0.1192 | 0.7705 | 0.6459 | 0.028* | |
| C9 | −0.1436 (3) | 0.93976 (16) | 0.62481 (8) | 0.0276 (4) | |
| H9 | −0.1710 | 0.9678 | 0.6586 | 0.033* | |
| C10 | −0.1352 (3) | 1.01607 (17) | 0.58346 (8) | 0.0302 (4) | |
| H10 | −0.1570 | 1.0963 | 0.5887 | 0.036* | |
| C11 | −0.0945 (3) | 0.97418 (17) | 0.53435 (8) | 0.0302 (4) | |
| H11 | −0.0895 | 1.0260 | 0.5058 | 0.036* | |
| C12 | −0.0612 (3) | 0.85764 (16) | 0.52664 (7) | 0.0252 (4) | |
| H12 | −0.0321 | 0.8307 | 0.4928 | 0.030* | |
| C13 | −0.0383 (2) | 0.38948 (15) | 0.47494 (6) | 0.0198 (4) | |
| C14 | −0.1483 (3) | 0.40870 (16) | 0.43146 (7) | 0.0240 (4) | |
| H14 | −0.2167 | 0.4783 | 0.4289 | 0.029* | |
| C15 | −0.1585 (3) | 0.32715 (17) | 0.39190 (7) | 0.0274 (4) | |
| H15 | −0.2351 | 0.3408 | 0.3628 | 0.033* | |
| C16 | −0.0574 (3) | 0.22612 (16) | 0.39474 (7) | 0.0252 (4) | |
| H16 | −0.0638 | 0.1707 | 0.3675 | 0.030* | |
| C17 | 0.0532 (3) | 0.20609 (16) | 0.43754 (7) | 0.0243 (4) | |
| H17 | 0.1233 | 0.1371 | 0.4395 | 0.029* | |
| C18 | 0.0617 (3) | 0.28622 (16) | 0.47734 (7) | 0.0229 (4) | |
| H18 | 0.1363 | 0.2711 | 0.5067 | 0.028* | |
| C19 | 0.1926 (2) | 0.49925 (15) | 0.67648 (7) | 0.0194 (4) | |
| C20 | 0.3601 (2) | 0.52592 (15) | 0.69714 (7) | 0.0206 (4) | |
| C21 | 0.4485 (3) | 0.45362 (15) | 0.73404 (6) | 0.0211 (4) | |
| C22 | 0.3672 (3) | 0.35129 (15) | 0.74809 (7) | 0.0216 (4) | |
| H22 | 0.4269 | 0.3012 | 0.7719 | 0.026* | |
| C23 | 0.1953 (3) | 0.31938 (15) | 0.72749 (6) | 0.0198 (4) | |
| C24 | 0.1143 (3) | 0.21256 (16) | 0.74162 (7) | 0.0233 (4) | |
| H24 | 0.1763 | 0.1620 | 0.7647 | 0.028* | |
| C25 | −0.0526 (3) | 0.18134 (16) | 0.72228 (7) | 0.0254 (4) | |
| H25 | −0.1043 | 0.1087 | 0.7314 | 0.030* | |
| C26 | −0.1476 (3) | 0.25666 (16) | 0.68892 (7) | 0.0250 (4) | |
| H26 | −0.2644 | 0.2353 | 0.6762 | 0.030* | |
| C27 | −0.0726 (2) | 0.36052 (16) | 0.67463 (6) | 0.0222 (4) | |
| H27 | −0.1393 | 0.4111 | 0.6526 | 0.027* | |
| C28 | 0.1027 (2) | 0.39369 (15) | 0.69210 (6) | 0.0187 (4) | |
| C29 | 0.5376 (3) | 0.61847 (19) | 0.63345 (8) | 0.0317 (4) | |
| H29A | 0.4567 | 0.5819 | 0.6080 | 0.048* | |
| H29B | 0.6476 | 0.5714 | 0.6376 | 0.048* | |
| H29C | 0.5714 | 0.6960 | 0.6213 | 0.048* | |
| C30 | 0.6930 (3) | 0.42942 (18) | 0.79361 (8) | 0.0297 (4) | |
| H30A | 0.7212 | 0.3508 | 0.7817 | 0.044* | |
| H30B | 0.6085 | 0.4256 | 0.8230 | 0.044* | |
| H30C | 0.8055 | 0.4681 | 0.8045 | 0.044* |