| x | y | z | Uiso*/Ueq | ||
| C1 | 0.66460 (15) | 0.15839 (8) | 0.42463 (15) | 0.0438 (4) | |
| H1 | 0.7477 | 0.1434 | 0.5128 | 0.053* | |
| C2 | 0.64344 (16) | 0.10045 (8) | 0.31824 (16) | 0.0461 (4) | |
| H2 | 0.7422 | 0.0894 | 0.3305 | 0.055* | |
| N3 | 0.56166 (13) | 0.13021 (7) | 0.17856 (13) | 0.0450 (3) | |
| C4 | 0.40433 (16) | 0.13908 (9) | 0.12903 (16) | 0.0489 (4) | |
| H4A | 0.3643 | 0.0943 | 0.1422 | 0.059* | |
| H4B | 0.3575 | 0.1489 | 0.0301 | 0.059* | |
| C5 | 0.36506 (16) | 0.19818 (9) | 0.20015 (16) | 0.0470 (4) | |
| H5A | 0.4188 | 0.2409 | 0.1996 | 0.056* | |
| H5B | 0.2608 | 0.2086 | 0.1447 | 0.056* | |
| C6 | 0.39431 (15) | 0.18510 (7) | 0.34623 (15) | 0.0417 (3) | |
| C7 | 0.27908 (16) | 0.19112 (8) | 0.37801 (16) | 0.0448 (4) | |
| H7 | 0.1850 | 0.2020 | 0.3078 | 0.054* | |
| C8 | 0.30111 (17) | 0.18140 (8) | 0.51121 (17) | 0.0456 (4) | |
| C9 | 0.43943 (18) | 0.16572 (9) | 0.61484 (17) | 0.0500 (4) | |
| H9 | 0.4556 | 0.1595 | 0.7057 | 0.060* | |
| C10 | 0.55380 (17) | 0.15931 (8) | 0.58400 (16) | 0.0475 (4) | |
| H10 | 0.6474 | 0.1483 | 0.6549 | 0.057* | |
| C11 | 0.53452 (15) | 0.16869 (7) | 0.45093 (15) | 0.0421 (3) | |
| O12 | 0.70726 (11) | 0.22260 (6) | 0.38429 (11) | 0.0492 (3) | |
| H12 | 0.6794 | 0.2218 | 0.3002 | 0.074* | |
| C13 | 0.5846 (2) | 0.03100 (9) | 0.3454 (2) | 0.0621 (5) | |
| H13A | 0.4891 | 0.0393 | 0.3389 | 0.093* | |
| H13B | 0.6509 | 0.0138 | 0.4368 | 0.093* | |
| H13C | 0.5763 | −0.0042 | 0.2777 | 0.093* | |
| O14 | 0.19492 (12) | 0.18687 (7) | 0.55197 (13) | 0.0607 (3) | |
| C15 | 0.04982 (18) | 0.20161 (11) | 0.4508 (2) | 0.0653 (5) | |
| H15A | 0.0473 | 0.2467 | 0.4069 | 0.098* | |
| H15B | −0.0131 | 0.2041 | 0.4939 | 0.098* | |
| H15C | 0.0159 | 0.1642 | 0.3822 | 0.098* | |
| C16 | 0.59495 (18) | 0.09299 (9) | 0.07866 (17) | 0.0528 (4) | |
| H16A | 0.5150 | 0.1010 | −0.0142 | 0.063* | |
| H16B | 0.6004 | 0.0418 | 0.0970 | 0.063* | |
| C17 | 0.73646 (17) | 0.11704 (9) | 0.08386 (17) | 0.0497 (4) | |
| H17A | 0.8169 | 0.1068 | 0.1754 | 0.060* | |
| H17B | 0.7329 | 0.1686 | 0.0703 | 0.060* | |
| C18 | 0.76778 (17) | 0.08148 (9) | −0.02367 (17) | 0.0492 (4) | |
| H18A | 0.7855 | 0.0307 | −0.0025 | 0.059* | |
| H18B | 0.6819 | 0.0861 | −0.1141 | 0.059* | |
| C19 | 0.89835 (18) | 0.11362 (8) | −0.02919 (18) | 0.0511 (4) | |
| H19A | 0.9830 | 0.1083 | 0.0619 | 0.061* | |
| H19B | 0.8804 | 0.1647 | −0.0464 | 0.061* | |
| C20 | 0.93912 (16) | 0.08411 (8) | −0.13445 (15) | 0.0439 (4) | |
| C21 | 1.04410 (18) | 0.11928 (9) | −0.15571 (17) | 0.0521 (4) | |
| H21 | 1.0858 | 0.1611 | −0.1062 | 0.063* | |
| C22 | 1.0888 (2) | 0.09450 (12) | −0.24730 (19) | 0.0661 (5) | |
| H22 | 1.1605 | 0.1193 | −0.2596 | 0.079* | |
| C23 | 1.0292 (2) | 0.03362 (12) | −0.32099 (19) | 0.0683 (5) | |
| H23 | 1.0608 | 0.0162 | −0.3826 | 0.082* | |
| C24 | 0.9229 (2) | −0.00145 (10) | −0.30370 (19) | 0.0638 (5) | |
| H24 | 0.8802 | −0.0426 | −0.3554 | 0.077* | |
| C25 | 0.87799 (18) | 0.02311 (8) | −0.21089 (18) | 0.0533 (4) | |
| H25 | 0.8056 | −0.0017 | −0.1996 | 0.064* |