| x | y | z | Uiso*/Ueq | ||
| C1 | 0.3136 (3) | −0.1616 (2) | 1.04240 (18) | 0.0530 (8) | |
| C2 | 0.2949 (3) | −0.1496 (3) | 1.1254 (2) | 0.0697 (10) | |
| H2 | 0.2774 | −0.1995 | 1.1581 | 0.084* | |
| C3 | 0.3023 (3) | −0.0642 (3) | 1.1581 (2) | 0.0732 (12) | |
| H3 | 0.2899 | −0.0553 | 1.2135 | 0.088* | |
| C4 | 0.3282 (3) | 0.0083 (3) | 1.1096 (2) | 0.0662 (10) | |
| H4 | 0.3338 | 0.0667 | 1.1321 | 0.079* | |
| C5 | 0.3459 (2) | −0.0043 (2) | 1.02794 (19) | 0.0500 (7) | |
| H5 | 0.3620 | 0.0464 | 0.9958 | 0.060* | |
| C6 | 0.3408 (2) | −0.0892 (2) | 0.99204 (15) | 0.0375 (6) | |
| C7 | 0.3671 (2) | −0.1012 (2) | 0.90297 (15) | 0.0420 (6) | |
| H7A | 0.4083 | −0.0471 | 0.8845 | 0.050* | |
| H7B | 0.4204 | −0.1529 | 0.8978 | 0.050* | |
| C8 | 0.1865 (2) | −0.04007 (18) | 0.84115 (14) | 0.0317 (5) | |
| C9 | 0.0865 (2) | −0.0367 (2) | 0.88989 (15) | 0.0419 (6) | |
| H9 | 0.0759 | −0.0815 | 0.9294 | 0.050* | |
| C10 | 0.0050 (2) | 0.0319 (2) | 0.87954 (17) | 0.0460 (7) | |
| H10 | −0.0599 | 0.0345 | 0.9131 | 0.055* | |
| C11 | 0.0178 (2) | 0.0992 (2) | 0.81855 (16) | 0.0399 (6) | |
| C12 | −0.0668 (3) | 0.1700 (3) | 0.80425 (19) | 0.0544 (8) | |
| H12 | −0.1330 | 0.1731 | 0.8364 | 0.065* | |
| C13 | −0.0536 (3) | 0.2330 (3) | 0.7451 (2) | 0.0618 (9) | |
| H13 | −0.1108 | 0.2786 | 0.7367 | 0.074* | |
| C14 | 0.0464 (3) | 0.2302 (2) | 0.6959 (2) | 0.0574 (8) | |
| H14 | 0.0555 | 0.2741 | 0.6554 | 0.069* | |
| C15 | 0.1301 (2) | 0.1626 (2) | 0.70786 (16) | 0.0459 (7) | |
| H15 | 0.1953 | 0.1607 | 0.6746 | 0.055* | |
| C16 | 0.1197 (2) | 0.09592 (18) | 0.76940 (15) | 0.0338 (6) | |
| C17 | 0.20583 (19) | 0.02472 (17) | 0.78207 (13) | 0.0297 (5) | |
| C18 | 0.3126 (2) | 0.02111 (17) | 0.73118 (14) | 0.0306 (5) | |
| C19 | 0.4102 (2) | 0.08223 (17) | 0.74544 (14) | 0.0312 (5) | |
| C20 | 0.4120 (2) | 0.14841 (19) | 0.80899 (16) | 0.0394 (6) | |
| H20 | 0.3495 | 0.1504 | 0.8446 | 0.047* | |
| C21 | 0.5042 (3) | 0.2092 (2) | 0.81876 (19) | 0.0498 (7) | |
| H21 | 0.5031 | 0.2525 | 0.8604 | 0.060* | |
| C22 | 0.6005 (3) | 0.2072 (2) | 0.76682 (19) | 0.0514 (8) | |
| H22 | 0.6619 | 0.2498 | 0.7734 | 0.062* | |
| C23 | 0.6040 (2) | 0.1433 (2) | 0.70721 (19) | 0.0467 (7) | |
| H23 | 0.6694 | 0.1412 | 0.6741 | 0.056* | |
| C24 | 0.5096 (2) | 0.07932 (18) | 0.69410 (15) | 0.0352 (6) | |
| C25 | 0.5086 (2) | 0.0147 (2) | 0.62965 (16) | 0.0415 (6) | |
| H25 | 0.5737 | 0.0111 | 0.5964 | 0.050* | |
| C26 | 0.4138 (2) | −0.0424 (2) | 0.61550 (15) | 0.0405 (6) | |
| H26 | 0.4142 | −0.0840 | 0.5725 | 0.049* | |
| C27 | 0.3146 (2) | −0.03851 (18) | 0.66597 (14) | 0.0329 (5) | |
| C28 | 0.2062 (3) | −0.15760 (19) | 0.59124 (15) | 0.0439 (6) | |
| H28A | 0.1470 | −0.2029 | 0.6049 | 0.053* | |
| H28B | 0.2826 | −0.1886 | 0.5894 | 0.053* | |
| C29 | 0.1738 (2) | −0.1202 (2) | 0.50774 (15) | 0.0439 (7) | |
| C30 | 0.1581 (3) | −0.0283 (3) | 0.4912 (2) | 0.0627 (9) | |
| H30 | 0.1699 | 0.0149 | 0.5326 | 0.075* | |
| C31 | 0.1242 (3) | −0.0006 (4) | 0.4110 (3) | 0.0882 (14) | |
| H31 | 0.1137 | 0.0613 | 0.3996 | 0.106* | |
| C32 | 0.1067 (4) | −0.0627 (5) | 0.3502 (3) | 0.1013 (19) | |
| H32 | 0.0845 | −0.0429 | 0.2975 | 0.122* | |
| C33 | 0.1212 (4) | −0.1552 (5) | 0.3653 (2) | 0.0944 (17) | |
| H33 | 0.1088 | −0.1978 | 0.3234 | 0.113* | |
| C34 | 0.1541 (3) | −0.1829 (3) | 0.44307 (18) | 0.0650 (10) | |
| O1 | 0.26269 (16) | −0.11565 (12) | 0.85074 (10) | 0.0398 (4) | |
| O2 | 0.21372 (16) | −0.09115 (14) | 0.65440 (10) | 0.0453 (5) | |
| Cl1 | 0.30029 (15) | −0.27265 (8) | 1.00356 (7) | 0.1030 (4) | |
| Cl2 | 0.16806 (12) | −0.29928 (8) | 0.46325 (7) | 0.0972 (4) |