| x | y | z | Uiso*/Ueq | ||
| O1 | −0.02423 (18) | 0.88980 (13) | 0.62308 (14) | 0.0800 (6) | |
| N1 | 0.58139 (18) | 0.64812 (11) | 0.72686 (14) | 0.0385 (4) | |
| H1A | 0.560 (2) | 0.6854 (13) | 0.7736 (17) | 0.045 (6)* | |
| N2 | 0.71475 (16) | 0.66024 (10) | 0.55928 (13) | 0.0381 (4) | |
| N3 | 0.55442 (18) | 0.72815 (11) | 0.43982 (13) | 0.0417 (4) | |
| C1 | 0.8497 (2) | 0.62484 (14) | 0.59167 (19) | 0.0480 (6) | |
| C2 | 0.9389 (2) | 0.60796 (16) | 0.5092 (2) | 0.0618 (7) | |
| H2 | 1.028199 | 0.582474 | 0.528113 | 0.074* | |
| C3 | 0.9016 (3) | 0.62747 (17) | 0.3962 (2) | 0.0633 (7) | |
| H3 | 0.963493 | 0.611842 | 0.341717 | 0.076* | |
| C4 | 0.7768 (2) | 0.66868 (14) | 0.36672 (18) | 0.0524 (6) | |
| H4 | 0.754319 | 0.684394 | 0.292687 | 0.063* | |
| C5 | 0.6809 (2) | 0.68762 (13) | 0.44948 (16) | 0.0401 (5) | |
| C6 | 0.5944 (2) | 0.68161 (12) | 0.61971 (15) | 0.0345 (5) | |
| C7 | 0.5016 (2) | 0.72552 (12) | 0.54407 (15) | 0.0361 (5) | |
| C8 | 0.3630 (2) | 0.76695 (12) | 0.56396 (15) | 0.0367 (5) | |
| C9 | 0.2546 (2) | 0.77465 (15) | 0.47894 (17) | 0.0516 (6) | |
| H9 | 0.270036 | 0.752223 | 0.408881 | 0.062* | |
| C10 | 0.1244 (2) | 0.81454 (16) | 0.49472 (18) | 0.0574 (6) | |
| H10 | 0.053459 | 0.818460 | 0.435930 | 0.069* | |
| C11 | 0.0997 (2) | 0.84844 (15) | 0.59730 (18) | 0.0512 (6) | |
| C12 | 0.2067 (2) | 0.84190 (15) | 0.68339 (18) | 0.0540 (6) | |
| H12 | 0.190965 | 0.864567 | 0.753249 | 0.065* | |
| C13 | 0.3361 (2) | 0.80227 (14) | 0.66681 (17) | 0.0463 (5) | |
| H13 | 0.407187 | 0.799021 | 0.725600 | 0.056* | |
| C14 | −0.1377 (3) | 0.8996 (2) | 0.5385 (2) | 0.0848 (9) | |
| H14A | −0.170048 | 0.844251 | 0.512568 | 0.127* | |
| H14B | −0.102994 | 0.931447 | 0.477349 | 0.127* | |
| H14C | −0.217011 | 0.929636 | 0.568295 | 0.127* | |
| C15 | 0.8957 (3) | 0.61354 (19) | 0.7129 (2) | 0.0712 (8) | |
| H15A | 0.992141 | 0.590353 | 0.720247 | 0.107* | |
| H15B | 0.830116 | 0.575101 | 0.746182 | 0.107* | |
| H15C | 0.894405 | 0.667913 | 0.749953 | 0.107* | |
| C16 | 0.4969 (2) | 0.56772 (13) | 0.73775 (17) | 0.0478 (5) | |
| C17 | 0.3348 (3) | 0.58040 (18) | 0.7103 (3) | 0.0830 (9) | |
| H17A | 0.318020 | 0.596991 | 0.633344 | 0.124* | |
| H17B | 0.299696 | 0.624313 | 0.757429 | 0.124* | |
| H17C | 0.284589 | 0.527895 | 0.722769 | 0.124* | |
| C18 | 0.5237 (3) | 0.53949 (16) | 0.85894 (19) | 0.0676 (7) | |
| H18A | 0.491235 | 0.583342 | 0.907398 | 0.101* | |
| H18B | 0.625574 | 0.529685 | 0.875337 | 0.101* | |
| H18C | 0.471174 | 0.487645 | 0.870558 | 0.101* | |
| C19 | 0.5532 (3) | 0.50019 (15) | 0.6600 (2) | 0.0712 (8) | |
| H19A | 0.654518 | 0.490342 | 0.679215 | 0.107* | |
| H19B | 0.540247 | 0.519762 | 0.584077 | 0.107* | |
| H19C | 0.500409 | 0.447913 | 0.667862 | 0.107* |