| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| S1 | −0.10652 (5) | 0.001167 (15) | 0.83286 (3) | 0.04296 (11) | |
| N1 | −0.09710 (16) | 0.12234 (5) | 0.96090 (8) | 0.0375 (2) | |
| N2 | 0.23227 (16) | 0.07221 (5) | 0.91884 (8) | 0.0369 (2) | |
| N3 | 0.34801 (18) | 0.02027 (5) | 0.87202 (9) | 0.0412 (2) | |
| C1 | −0.1245 (2) | 0.25685 (7) | 1.06391 (14) | 0.0544 (3) | |
| H1A | −0.2492 | 0.2450 | 1.0125 | 0.065* | |
| C2 | −0.1425 (3) | 0.31387 (9) | 1.12942 (17) | 0.0724 (5) | |
| H2A | −0.2792 | 0.3401 | 1.1213 | 0.087* | |
| C3 | 0.0404 (3) | 0.33173 (9) | 1.20606 (16) | 0.0731 (5) | |
| H3A | 0.0269 | 0.3697 | 1.2498 | 0.088* | |
| C4 | 0.2424 (3) | 0.29331 (9) | 1.21764 (14) | 0.0688 (4) | |
| H4A | 0.3664 | 0.3055 | 1.2691 | 0.083* | |
| C5 | 0.2629 (3) | 0.23646 (8) | 1.15317 (12) | 0.0540 (3) | |
| H5A | 0.4005 | 0.2106 | 1.1620 | 0.065* | |
| C6 | 0.0797 (2) | 0.21756 (6) | 1.07525 (10) | 0.0395 (2) | |
| C7 | 0.10261 (19) | 0.15721 (6) | 1.00717 (9) | 0.0361 (2) | |
| C8 | −0.00847 (18) | 0.07150 (6) | 0.90932 (9) | 0.0346 (2) | |
| C9 | 0.1913 (2) | −0.02035 (6) | 0.82471 (10) | 0.0387 (2) | |
| C10 | 0.3078 (2) | 0.12707 (6) | 0.98180 (10) | 0.0406 (3) | |
| H10A | 0.4625 | 0.1408 | 1.0026 | 0.049* | |
| C11 | 0.2544 (2) | −0.08474 (6) | 0.77025 (11) | 0.0456 (3) | |
| H11A | 0.1916 | −0.1229 | 0.8079 | 0.055* | 0.899 (9) |
| H11B | 0.4251 | −0.0891 | 0.7778 | 0.055* | 0.899 (9) |
| H11C | 0.1818 | −0.1211 | 0.8065 | 0.055* | 0.101 (9) |
| H11D | 0.4220 | −0.0903 | 0.7866 | 0.055* | 0.101 (9) |
| C12 | 0.1633 (7) | −0.08944 (18) | 0.6491 (3) | 0.0618 (9) | 0.899 (9) |
| H12A | −0.0066 | −0.0798 | 0.6399 | 0.074* | 0.899 (9) |
| C13 | 0.2898 (12) | −0.03784 (19) | 0.5858 (3) | 0.1205 (16) | 0.899 (9) |
| H13A | 0.2567 | 0.0071 | 0.6105 | 0.181* | 0.899 (9) |
| H13B | 0.2362 | −0.0418 | 0.5098 | 0.181* | 0.899 (9) |
| H13C | 0.4569 | −0.0460 | 0.5970 | 0.181* | 0.899 (9) |
| C14 | 0.2053 (8) | −0.16347 (16) | 0.6126 (3) | 0.0948 (11) | 0.899 (9) |
| H14A | 0.1100 | −0.1940 | 0.6500 | 0.142* | 0.899 (9) |
| H14B | 0.3690 | −0.1750 | 0.6295 | 0.142* | 0.899 (9) |
| H14C | 0.1629 | −0.1673 | 0.5355 | 0.142* | 0.899 (9) |
| C12A | 0.205 (7) | −0.0960 (19) | 0.666 (2) | 0.081 (12) | 0.101 (9) |
| H12B | 0.0650 | −0.1245 | 0.6708 | 0.097* | 0.101 (9) |
| C13A | 0.096 (9) | −0.0463 (17) | 0.583 (3) | 0.122 (14) | 0.101 (9) |
| H13D | 0.0313 | −0.0705 | 0.5196 | 0.182* | 0.101 (9) |
| H13E | 0.2154 | −0.0152 | 0.5641 | 0.182* | 0.101 (9) |
| H13F | −0.0266 | −0.0214 | 0.6131 | 0.182* | 0.101 (9) |
| C14A | 0.347 (8) | −0.147 (2) | 0.601 (2) | 0.119 (13) | 0.101 (9) |
| H14D | 0.2895 | −0.1445 | 0.5251 | 0.179* | 0.101 (9) |
| H14E | 0.3267 | −0.1923 | 0.6271 | 0.179* | 0.101 (9) |
| H14F | 0.5114 | −0.1350 | 0.6105 | 0.179* | 0.101 (9) |