| x | y | z | Uiso*/Ueq | ||
| S1 | 0.28549 (3) | 0.60626 (7) | 0.20694 (3) | 0.0510 (2) | |
| N1 | 0.37642 (11) | 0.6678 (2) | 0.42680 (11) | 0.0489 (4) | |
| N2 | 0.46689 (11) | 0.4830 (2) | 0.35713 (11) | 0.0457 (4) | |
| C1 | 0.28129 (12) | 0.7598 (2) | 0.41025 (12) | 0.0417 (5) | |
| C2 | 0.25718 (15) | 0.9401 (3) | 0.36248 (14) | 0.0503 (5) | |
| C3 | 0.16150 (17) | 1.0218 (3) | 0.34372 (15) | 0.0619 (7) | |
| C4 | 0.09327 (16) | 0.9380 (3) | 0.37534 (15) | 0.0640 (7) | |
| C5 | 0.12224 (14) | 0.7638 (3) | 0.42681 (14) | 0.0579 (6) | |
| C6 | 0.21467 (13) | 0.6720 (2) | 0.44421 (12) | 0.0464 (5) | |
| C7 | 0.24324 (19) | 0.4809 (3) | 0.49949 (19) | 0.0689 (8) | |
| C8 | 0.3330 (2) | 1.0470 (3) | 0.3358 (2) | 0.0774 (9) | |
| C9 | −0.0095 (2) | 1.0332 (5) | 0.3547 (2) | 0.1073 (13) | |
| C10 | 0.38520 (12) | 0.5850 (2) | 0.34340 (12) | 0.0385 (4) | |
| C11 | 0.36100 (15) | 0.4680 (3) | 0.16835 (14) | 0.0522 (6) | |
| C12 | 0.45154 (15) | 0.4168 (3) | 0.25688 (14) | 0.0499 (6) | |
| H1 | 0.43021 | 0.66451 | 0.49200 | 0.0586* | |
| H3 | 0.14255 | 1.13832 | 0.30825 | 0.0742* | |
| H5 | 0.07821 | 0.70656 | 0.45048 | 0.0694* | |
| H7A | 0.18460 | 0.43399 | 0.50812 | 0.1034* | |
| H7B | 0.30533 | 0.49271 | 0.57044 | 0.1034* | |
| H7C | 0.25797 | 0.39442 | 0.45505 | 0.1034* | |
| H8A | 0.31727 | 1.17980 | 0.33141 | 0.1162* | |
| H8B | 0.32495 | 1.00412 | 0.26651 | 0.1162* | |
| H8C | 0.40502 | 1.02536 | 0.39246 | 0.1162* | |
| H9A | −0.05817 | 1.03567 | 0.27711 | 0.1608* | |
| H9B | 0.00533 | 1.16026 | 0.38250 | 0.1608* | |
| H9C | −0.04105 | 0.96399 | 0.39150 | 0.1608* | |
| H11 | 0.34159 | 0.43378 | 0.09636 | 0.0626* | |
| H12 | 0.50176 | 0.34047 | 0.25128 | 0.0599* |