| x | y | z | Uiso*/Ueq | ||
| C1 | 0.5002 (4) | −0.1408 (3) | 0.21013 (13) | 0.0419 (7) | |
| C2 | 0.5980 (4) | −0.0411 (2) | 0.20070 (12) | 0.0398 (7) | |
| H2 | 0.6794 | −0.0301 | 0.2297 | 0.048* | |
| C3 | 0.6887 (4) | −0.0420 (2) | 0.14559 (13) | 0.0417 (7) | |
| H3 | 0.7696 | −0.0998 | 0.1434 | 0.050* | |
| C4 | 0.7802 (4) | 0.0670 (2) | 0.14272 (13) | 0.0426 (7) | |
| H4A | 0.8616 | 0.0723 | 0.1716 | 0.051* | |
| H4B | 0.8400 | 0.0730 | 0.1089 | 0.051* | |
| C5 | 0.6514 (4) | 0.1559 (2) | 0.14754 (14) | 0.0411 (7) | |
| H5 | 0.6683 | 0.1867 | 0.1832 | 0.049* | |
| C6 | 0.4713 (4) | 0.1086 (2) | 0.14794 (13) | 0.0414 (7) | |
| C7 | 0.4657 (4) | 0.0448 (2) | 0.20125 (12) | 0.0409 (7) | |
| H7 | 0.4851 | 0.0916 | 0.2318 | 0.049* | |
| C8 | 0.3020 (4) | −0.0147 (3) | 0.20917 (13) | 0.0442 (8) | |
| C9 | 0.4523 (4) | 0.0321 (3) | 0.10233 (12) | 0.0429 (7) | |
| H9 | 0.3687 | 0.0390 | 0.0764 | 0.052* | |
| C10 | 0.5648 (4) | −0.0472 (3) | 0.10145 (12) | 0.0453 (8) | |
| C11 | 0.5732 (5) | −0.1285 (3) | 0.05890 (15) | 0.0552 (10) | |
| H11 | 0.6773 | −0.1203 | 0.0383 | 0.066* | |
| C12 | 0.4230 (5) | −0.1334 (3) | 0.02054 (15) | 0.0553 (10) | |
| H12A | 0.3219 | −0.1455 | 0.0407 | 0.083* | |
| H12B | 0.4391 | −0.1895 | −0.0046 | 0.083* | |
| H12C | 0.4137 | −0.0683 | 0.0015 | 0.083* | |
| C13 | 0.5604 (5) | −0.2392 (3) | 0.07953 (13) | 0.0503 (9) | |
| H13A | 0.6437 | −0.2503 | 0.1069 | 0.075* | |
| H13B | 0.5788 | −0.2873 | 0.0505 | 0.075* | |
| H13C | 0.4504 | −0.2505 | 0.0944 | 0.075* | |
| C14 | 0.3351 (4) | 0.1953 (2) | 0.14874 (13) | 0.0434 (7) | |
| H14A | 0.2267 | 0.1642 | 0.1406 | 0.052* | |
| H14B | 0.3287 | 0.2247 | 0.1846 | 0.052* | |
| C15 | 0.3695 (4) | 0.2827 (2) | 0.10897 (13) | 0.0427 (8) | |
| H15A | 0.3630 | 0.2555 | 0.0726 | 0.051* | |
| H15B | 0.2849 | 0.3369 | 0.1128 | 0.051* | |
| C16 | 0.5419 (4) | 0.3288 (2) | 0.11854 (13) | 0.0409 (7) | |
| H16 | 0.5485 | 0.3405 | 0.1574 | 0.049* | |
| C17 | 0.5691 (4) | 0.4405 (3) | 0.09213 (12) | 0.0408 (7) | |
| C18 | 0.7484 (4) | 0.4797 (3) | 0.10755 (14) | 0.0442 (8) | |
| H18A | 0.7707 | 0.5453 | 0.0893 | 0.053* | |
| H18B | 0.7528 | 0.4925 | 0.1459 | 0.053* | |
| C19 | 0.8818 (4) | 0.4017 (3) | 0.09266 (15) | 0.0491 (9) | |
| H19A | 0.9912 | 0.4293 | 0.1026 | 0.059* | |
| H19B | 0.8809 | 0.3914 | 0.0540 | 0.059* | |
| C20 | 0.8550 (4) | 0.2952 (3) | 0.12078 (14) | 0.0450 (8) | |
| H20A | 0.8616 | 0.3047 | 0.1594 | 0.054* | |
| H20B | 0.9437 | 0.2474 | 0.1102 | 0.054* | |
| C21 | 0.6810 (4) | 0.2471 (2) | 0.10598 (12) | 0.0405 (7) | |
| C22 | 0.6830 (4) | 0.2061 (3) | 0.04687 (12) | 0.0429 (7) | |
| H22A | 0.5701 | 0.1906 | 0.0357 | 0.064* | |
| H22B | 0.7501 | 0.1437 | 0.0449 | 0.064* | |
| H22C | 0.7300 | 0.2587 | 0.0238 | 0.064* | |
| C23 | 0.5378 (5) | 0.4443 (3) | 0.03186 (12) | 0.0445 (7) | |
| H23A | 0.4192 | 0.4508 | 0.0252 | 0.067* | |
| H23B | 0.5789 | 0.3812 | 0.0156 | 0.067* | |
| H23C | 0.5955 | 0.5034 | 0.0168 | 0.067* | |
| C24 | 0.4419 (4) | 0.5116 (3) | 0.11930 (13) | 0.0426 (7) | |
| C25 | 0.1024 (4) | 0.6778 (3) | 0.18987 (14) | 0.0460 (8) | |
| C26 | −0.0272 (4) | 0.7410 (3) | 0.21888 (13) | 0.0484 (8) | |
| H26A | −0.0330 | 0.7187 | 0.2557 | 0.073* | |
| H26B | −0.1348 | 0.7313 | 0.2021 | 0.073* | |
| H26C | 0.0031 | 0.8137 | 0.2175 | 0.073* | |
| O1 | 0.5518 (3) | −0.22935 (16) | 0.21417 (9) | 0.0463 (6) | |
| O2 | 0.3332 (3) | −0.12062 (18) | 0.21447 (10) | 0.0472 (6) | |
| O3 | 0.1594 (3) | 0.01506 (17) | 0.21128 (9) | 0.0453 (5) | |
| O4 | 0.4493 (3) | 0.51827 (17) | 0.17031 (8) | 0.0455 (6) | |
| H4C | 0.3728 | 0.5602 | 0.1887 | 0.055* | |
| O5 | 0.3379 (3) | 0.55953 (19) | 0.09249 (8) | 0.0472 (6) | |
| O6 | 0.2043 (3) | 0.62457 (17) | 0.21453 (9) | 0.0465 (6) | |
| O7 | 0.1034 (3) | 0.68154 (18) | 0.13804 (9) | 0.0462 (6) | |
| H7A | 0.1831 | 0.6430 | 0.1191 | 0.055* |