| x | y | z | Uiso*/Ueq | ||
| S1 | 0.14991 (3) | 0.10760 (6) | 0.53754 (4) | 0.01865 (13) | |
| N1 | 0.17657 (11) | 0.1754 (2) | 0.31707 (14) | 0.0179 (3) | |
| H1N | 0.1468 (14) | 0.175 (3) | 0.2419 (9) | 0.023 (6)* | |
| N2 | 0.01790 (11) | 0.1178 (2) | 0.33437 (14) | 0.0174 (3) | |
| H2N | −0.0236 (13) | 0.073 (3) | 0.3744 (17) | 0.032 (6)* | |
| N3 | −0.00516 (11) | 0.1118 (2) | 0.21071 (13) | 0.0177 (3) | |
| C1 | 0.11491 (13) | 0.1348 (2) | 0.38949 (16) | 0.0158 (4) | |
| C2 | 0.28274 (13) | 0.1793 (2) | 0.34532 (16) | 0.0174 (4) | |
| C3 | 0.33249 (14) | 0.0928 (3) | 0.26883 (17) | 0.0218 (4) | |
| H3 | 0.2955 | 0.0313 | 0.2013 | 0.026* | |
| C4 | 0.43587 (14) | 0.0956 (3) | 0.29054 (17) | 0.0240 (4) | |
| H4 | 0.4688 | 0.0357 | 0.2374 | 0.029* | |
| C5 | 0.49234 (14) | 0.1841 (3) | 0.38822 (17) | 0.0218 (4) | |
| C6 | 0.44118 (15) | 0.2713 (3) | 0.46362 (18) | 0.0240 (4) | |
| H6 | 0.4781 | 0.3329 | 0.5311 | 0.029* | |
| C7 | 0.33772 (14) | 0.2703 (3) | 0.44266 (17) | 0.0221 (4) | |
| H7 | 0.3046 | 0.3319 | 0.4949 | 0.027* | |
| C8 | 0.60488 (15) | 0.1844 (3) | 0.4134 (2) | 0.0316 (5) | |
| H8A | 0.6299 | 0.3006 | 0.4475 | 0.047* | |
| H8B | 0.6271 | 0.1650 | 0.3395 | 0.047* | |
| H8C | 0.6307 | 0.0880 | 0.4695 | 0.047* | |
| C9 | −0.09645 (13) | 0.1333 (2) | 0.15732 (16) | 0.0163 (4) | |
| C10 | −0.18214 (14) | 0.1717 (3) | 0.21420 (17) | 0.0220 (4) | |
| H10A | −0.1571 | 0.2260 | 0.2922 | 0.033* | |
| H10B | −0.2169 | 0.0592 | 0.2233 | 0.033* | |
| H10C | −0.2285 | 0.2549 | 0.1643 | 0.033* | |
| C11 | −0.11855 (14) | 0.1185 (3) | 0.02523 (16) | 0.0201 (4) | |
| H11A | −0.0561 | 0.1262 | −0.0024 | 0.030* | |
| H11B | −0.1631 | 0.2166 | −0.0096 | 0.030* | |
| H11C | −0.1509 | 0.0028 | 0.0011 | 0.030* |