| x | y | z | Uiso*/Ueq | ||
| O1 | 0.1899 (5) | 0.0137 (4) | 0.74062 (6) | 0.0764 (9) | |
| C1 | 0.3668 (6) | 0.3579 (5) | 0.69846 (8) | 0.0572 (10) | |
| H1A | 0.4315 | 0.4572 | 0.7040 | 0.069* | |
| H1B | 0.2418 | 0.3845 | 0.6893 | 0.069* | |
| C2 | 0.3299 (6) | 0.2576 (5) | 0.72419 (7) | 0.0568 (10) | |
| H2A | 0.4552 | 0.2323 | 0.7333 | 0.068* | |
| H2B | 0.2495 | 0.3172 | 0.7377 | 0.068* | |
| C3 | 0.2278 (5) | 0.1084 (5) | 0.71638 (7) | 0.0492 (9) | |
| H3 | 0.1000 | 0.1371 | 0.7078 | 0.059* | |
| C4 | 0.3393 (6) | 0.0070 (5) | 0.69525 (8) | 0.0551 (9) | |
| C5 | 0.3954 (4) | 0.1124 (4) | 0.67005 (7) | 0.0378 (7) | |
| H5 | 0.2685 | 0.1453 | 0.6617 | 0.045* | |
| C6 | 0.5016 (5) | 0.0263 (4) | 0.64634 (7) | 0.0464 (8) | |
| H6A | 0.6274 | −0.0143 | 0.6533 | 0.056* | |
| H6B | 0.4226 | −0.0644 | 0.6400 | 0.056* | |
| C7 | 0.5368 (5) | 0.1368 (4) | 0.62185 (7) | 0.0413 (7) | |
| H7A | 0.4116 | 0.1830 | 0.6158 | 0.050* | |
| H7B | 0.5910 | 0.0766 | 0.6059 | 0.050* | |
| C8 | 0.6778 (4) | 0.2694 (4) | 0.62975 (6) | 0.0358 (7) | |
| H8 | 0.8029 | 0.2161 | 0.6346 | 0.043* | |
| C9 | 0.6145 (4) | 0.3558 (4) | 0.65634 (7) | 0.0386 (7) | |
| C10 | 0.4960 (5) | 0.2668 (4) | 0.67803 (7) | 0.0440 (8) | |
| C11 | 0.5894 (5) | 0.5305 (4) | 0.65498 (8) | 0.0495 (9) | |
| H11A | 0.6105 | 0.5725 | 0.6741 | 0.059* | |
| H11B | 0.4521 | 0.5517 | 0.6501 | 0.059* | |
| C12 | 0.7169 (5) | 0.6262 (4) | 0.63488 (8) | 0.0477 (8) | |
| H12A | 0.6320 | 0.6915 | 0.6228 | 0.057* | |
| H12B | 0.8000 | 0.6981 | 0.6460 | 0.057* | |
| C13 | 0.8457 (4) | 0.5251 (3) | 0.61633 (7) | 0.0356 (7) | |
| C14 | 0.7264 (4) | 0.3812 (4) | 0.60557 (6) | 0.0340 (7) | |
| C15 | 0.8613 (5) | 0.3116 (4) | 0.58314 (7) | 0.0423 (8) | |
| H15A | 0.7849 | 0.2573 | 0.5685 | 0.051* | |
| H15B | 0.9528 | 0.2353 | 0.5916 | 0.051* | |
| C16 | 0.9722 (4) | 0.4519 (3) | 0.57066 (7) | 0.0385 (7) | |
| H16A | 0.9337 | 0.4684 | 0.5509 | 0.046* | |
| H16B | 1.1140 | 0.4324 | 0.5713 | 0.046* | |
| C17 | 0.9196 (4) | 0.5982 (4) | 0.58850 (7) | 0.0376 (7) | |
| H17 | 0.8054 | 0.6495 | 0.5793 | 0.045* | |
| C18 | 1.0218 (4) | 0.4705 (4) | 0.63395 (7) | 0.0453 (8) | |
| H18A | 1.1016 | 0.5618 | 0.6389 | 0.068* | |
| H18B | 1.0999 | 0.3962 | 0.6230 | 0.068* | |
| H18C | 0.9756 | 0.4190 | 0.6511 | 0.068* | |
| C19 | 0.7061 (6) | 0.2835 (7) | 0.68323 (9) | 0.0694 (12) | |
| H19A | 0.7885 | 0.1889 | 0.6810 | 0.083* | |
| H19B | 0.7477 | 0.3565 | 0.6982 | 0.083* | |
| C20 | 1.0867 (5) | 0.7216 (4) | 0.58896 (7) | 0.0425 (8) | |
| H20 | 1.2018 | 0.6733 | 0.5984 | 0.051* | |
| C21 | 1.0257 (6) | 0.8684 (4) | 0.60564 (9) | 0.0600 (10) | |
| H21A | 0.9018 | 0.9081 | 0.5984 | 0.090* | |
| H21B | 1.1256 | 0.9499 | 0.6037 | 0.090* | |
| H21C | 1.0110 | 0.8408 | 0.6255 | 0.090* | |
| C22 | 1.1457 (5) | 0.7682 (4) | 0.55941 (8) | 0.0480 (8) | |
| H22A | 1.1622 | 0.6712 | 0.5482 | 0.058* | |
| H22B | 1.0381 | 0.8290 | 0.5509 | 0.058* | |
| C23 | 1.3292 (5) | 0.8639 (5) | 0.55714 (9) | 0.0565 (10) | |
| H23A | 1.4376 | 0.8030 | 0.5654 | 0.068* | |
| H23B | 1.3136 | 0.9609 | 0.5684 | 0.068* | |
| C24 | 1.3838 (5) | 0.9098 (4) | 0.52733 (9) | 0.0519 (9) | |
| H24 | 1.3963 | 0.8103 | 0.5163 | 0.062* | |
| C25 | 1.2306 (5) | 1.0072 (4) | 0.51349 (7) | 0.0461 (8) | |
| C26 | 1.1536 (7) | 0.9661 (6) | 0.48956 (9) | 0.0729 (12) | |
| H26A | 1.0581 | 1.0309 | 0.4810 | 0.087* | |
| H26B | 1.1933 | 0.8713 | 0.4807 | 0.087* | |
| C27 | 1.1717 (8) | 1.1550 (5) | 0.52792 (10) | 0.0734 (13) | |
| H27A | 1.2838 | 1.2256 | 0.5293 | 0.110* | |
| H27B | 1.1243 | 1.1302 | 0.5468 | 0.110* | |
| H27C | 1.0681 | 1.2065 | 0.5172 | 0.110* | |
| C28 | 1.5849 (6) | 0.9932 (6) | 0.52652 (11) | 0.0741 (13) | |
| H28A | 1.6225 | 1.0121 | 0.5070 | 0.111* | |
| H28B | 1.6824 | 0.9262 | 0.5356 | 0.111* | |
| H28C | 1.5765 | 1.0937 | 0.5365 | 0.111* | |
| C29 | 0.0543 (8) | 0.0814 (7) | 0.75927 (9) | 0.0874 (16) | |
| H29A | 0.1197 | 0.1600 | 0.7710 | 0.131* | |
| H29B | −0.0011 | −0.0008 | 0.7712 | 0.131* | |
| H29C | −0.0499 | 0.1320 | 0.7486 | 0.131* | |
| C30 | 0.5252 (9) | −0.0656 (7) | 0.70874 (11) | 0.108 (2) | |
| H30A | 0.6043 | 0.0183 | 0.7170 | 0.162* | |
| H30B | 0.6008 | −0.1204 | 0.6943 | 0.162* | |
| H30C | 0.4874 | −0.1403 | 0.7234 | 0.162* | |
| C31 | 0.2096 (9) | −0.1271 (6) | 0.68548 (10) | 0.0895 (17) | |
| H31A | 0.1750 | −0.1933 | 0.7015 | 0.134* | |
| H31B | 0.2790 | −0.1904 | 0.6716 | 0.134* | |
| H31C | 0.0911 | −0.0839 | 0.6771 | 0.134* | |
| C32 | 0.5379 (4) | 0.4347 (4) | 0.59071 (7) | 0.0451 (8) | |
| H32A | 0.4765 | 0.3441 | 0.5816 | 0.068* | |
| H32B | 0.5695 | 0.5143 | 0.5766 | 0.068* | |
| H32C | 0.4484 | 0.4796 | 0.6045 | 0.068* |