| x | y | z | Uiso*/Ueq | ||
| S1 | 0.48274 (6) | 0.392868 (13) | 0.76377 (5) | 0.02350 (11) | |
| N1 | 0.64141 (18) | 0.33140 (4) | 0.56770 (16) | 0.0214 (3) | |
| N2 | 0.93294 (17) | 0.29594 (4) | 0.63993 (16) | 0.0232 (3) | |
| N3 | 0.68294 (18) | 0.24922 (4) | 0.50838 (17) | 0.0239 (3) | |
| C1 | 0.7516 (2) | 0.29479 (5) | 0.57258 (18) | 0.0203 (3) | |
| C2 | 1.0512 (2) | 0.27118 (7) | 0.5595 (2) | 0.0362 (4) | |
| H2A | 0.9806 | 0.2524 | 0.4615 | 0.054* | |
| H2B | 1.1294 | 0.2483 | 0.6395 | 0.054* | |
| H2C | 1.1231 | 0.2961 | 0.5232 | 0.054* | |
| C3 | 1.0191 (2) | 0.33296 (6) | 0.7646 (2) | 0.0291 (4) | |
| H3A | 1.0587 | 0.3609 | 0.7089 | 0.044* | |
| H3B | 1.1220 | 0.3179 | 0.8466 | 0.044* | |
| H3C | 0.9349 | 0.3450 | 0.8225 | 0.044* | |
| C4 | 0.4983 (2) | 0.24676 (6) | 0.4081 (2) | 0.0311 (4) | |
| H4A | 0.4223 | 0.2445 | 0.4825 | 0.047* | |
| H4B | 0.4800 | 0.2173 | 0.3354 | 0.047* | |
| H4C | 0.4678 | 0.2768 | 0.3385 | 0.047* | |
| C5 | 0.7491 (2) | 0.20329 (5) | 0.5999 (2) | 0.0309 (4) | |
| H5A | 0.8732 | 0.2079 | 0.6666 | 0.046* | |
| H5B | 0.7414 | 0.1760 | 0.5196 | 0.046* | |
| H5C | 0.6772 | 0.1952 | 0.6746 | 0.046* | |
| C6 | 0.6947 (2) | 0.38116 (5) | 0.56372 (19) | 0.0192 (3) | |
| C7 | 0.7988 (2) | 0.39792 (5) | 0.4653 (2) | 0.0233 (3) | |
| H7A | 0.8470 | 0.3744 | 0.4052 | 0.028* | |
| C8 | 0.8338 (2) | 0.44823 (6) | 0.4527 (2) | 0.0252 (4) | |
| H8A | 0.9042 | 0.4589 | 0.3838 | 0.030* | |
| C9 | 0.7656 (2) | 0.48271 (5) | 0.5412 (2) | 0.0236 (3) | |
| H9A | 0.7905 | 0.5171 | 0.5343 | 0.028* | |
| C10 | 0.6610 (2) | 0.46705 (5) | 0.63978 (19) | 0.0220 (3) | |
| H10A | 0.6153 | 0.4908 | 0.7009 | 0.026* | |
| C11 | 0.6223 (2) | 0.41684 (5) | 0.65010 (18) | 0.0192 (3) | |
| C12 | 0.4411 (2) | 0.44748 (5) | 0.8758 (2) | 0.0243 (4) | |
| H12A | 0.5549 | 0.4615 | 0.9463 | 0.029* | |
| H12B | 0.3797 | 0.4733 | 0.7947 | 0.029* | |
| C13 | 0.3272 (2) | 0.43232 (5) | 0.98479 (19) | 0.0210 (3) | |
| C14 | 0.4001 (2) | 0.40508 (6) | 1.1318 (2) | 0.0274 (4) | |
| H14A | 0.5226 | 0.3966 | 1.1635 | 0.033* | |
| C15 | 0.2967 (3) | 0.39029 (6) | 1.2317 (2) | 0.0317 (4) | |
| H15A | 0.3480 | 0.3719 | 1.3316 | 0.038* | |
| C16 | 0.1184 (3) | 0.40237 (6) | 1.1860 (2) | 0.0332 (4) | |
| H16A | 0.0467 | 0.3919 | 1.2539 | 0.040* | |
| C17 | 0.0442 (2) | 0.42969 (6) | 1.0417 (2) | 0.0329 (4) | |
| H17A | −0.0781 | 0.4384 | 1.0113 | 0.039* | |
| C18 | 0.1484 (2) | 0.44444 (6) | 0.9414 (2) | 0.0266 (4) | |
| H18A | 0.0967 | 0.4630 | 0.8420 | 0.032* |