| x | y | z | Uiso*/Ueq | ||
| O1 | 0.37752 (10) | 0.17334 (19) | 0.46905 (5) | 0.0478 (3) | |
| O2 | 0.84529 (10) | −0.02213 (17) | 0.22739 (4) | 0.0442 (3) | |
| O3 | 0.57091 (10) | 0.44133 (17) | 0.45195 (5) | 0.0482 (3) | |
| C1 | 0.55482 (12) | 0.1185 (2) | 0.39823 (5) | 0.0336 (3) | |
| C2 | 0.43388 (13) | 0.0609 (2) | 0.42511 (6) | 0.0387 (3) | |
| C3 | 0.36518 (14) | −0.1302 (3) | 0.40877 (7) | 0.0451 (4) | |
| H3 | 0.2846 | −0.1684 | 0.4281 | 0.054* | |
| C4 | 0.41359 (14) | −0.2593 (2) | 0.36562 (7) | 0.0431 (3) | |
| H4 | 0.3685 | −0.3902 | 0.3564 | 0.052* | |
| C5 | 0.53019 (13) | −0.2030 (2) | 0.33398 (6) | 0.0363 (3) | |
| C6 | 0.57599 (14) | −0.3323 (2) | 0.28681 (6) | 0.0407 (3) | |
| H6 | 0.5321 | −0.4647 | 0.2784 | 0.049* | |
| C7 | 0.68125 (14) | −0.2718 (2) | 0.25323 (6) | 0.0401 (3) | |
| H7 | 0.7113 | −0.3612 | 0.2219 | 0.048* | |
| C8 | 0.74557 (13) | −0.0737 (2) | 0.26554 (6) | 0.0356 (3) | |
| C9 | 0.70639 (13) | 0.0537 (2) | 0.31195 (6) | 0.0335 (3) | |
| H9 | 0.7512 | 0.1860 | 0.3194 | 0.040* | |
| C10 | 0.59982 (12) | −0.0095 (2) | 0.34895 (5) | 0.0322 (3) | |
| C11 | 0.63086 (13) | 0.3022 (2) | 0.42425 (5) | 0.0341 (3) | |
| C12 | 0.78243 (13) | 0.3247 (2) | 0.42242 (5) | 0.0327 (3) | |
| C13 | 0.87010 (14) | 0.1539 (2) | 0.43450 (6) | 0.0383 (3) | |
| H13 | 0.8342 | 0.0163 | 0.4417 | 0.046* | |
| C14 | 1.01009 (14) | 0.1857 (2) | 0.43590 (7) | 0.0443 (4) | |
| H14 | 1.0701 | 0.0698 | 0.4448 | 0.053* | |
| C15 | 1.06297 (14) | 0.3852 (3) | 0.42446 (7) | 0.0469 (4) | |
| H15 | 1.1590 | 0.4054 | 0.4246 | 0.056* | |
| C16 | 0.97576 (15) | 0.5548 (2) | 0.41281 (7) | 0.0456 (4) | |
| H16 | 1.0119 | 0.6917 | 0.4049 | 0.055* | |
| C17 | 0.83608 (14) | 0.5257 (2) | 0.41259 (6) | 0.0392 (3) | |
| H17 | 0.7766 | 0.6437 | 0.4057 | 0.047* | |
| C18 | 0.92146 (16) | 0.1669 (3) | 0.24071 (8) | 0.0527 (4) | |
| H18A | 0.9894 | 0.1867 | 0.2103 | 0.063* | |
| H18B | 0.9679 | 0.1545 | 0.2810 | 0.063* | |
| H18C | 0.8595 | 0.2894 | 0.2400 | 0.063* | |
| H1 | 0.428 (2) | 0.296 (4) | 0.4744 (11) | 0.092 (8)* |