| x | y | z | Uiso*/Ueq | ||
| Sn1 | 0.01082 (1) | 0.468130 (7) | 0.66292 (1) | 0.02312 (4) | |
| S1 | 0.18598 (5) | 0.52916 (3) | 0.87984 (5) | 0.03186 (9) | |
| S2 | −0.15015 (5) | 0.35310 (3) | 0.66377 (5) | 0.03259 (9) | |
| S3 | 0.13815 (5) | 0.41901 (3) | 0.51649 (5) | 0.03229 (9) | |
| C1 | 0.1339 (2) | 0.3225 (1) | 0.0717 (2) | 0.0349 (3) | |
| H1A | 0.1600 | 0.3833 | 0.0573 | 0.042* | |
| H1B | 0.1715 | 0.2818 | 0.0213 | 0.042* | |
| C2 | 0.2059 (2) | 0.3005 (1) | 0.2327 (2) | 0.0380 (4) | |
| H2A | 0.1620 | 0.3379 | 0.2817 | 0.046* | |
| H2B | 0.1862 | 0.2382 | 0.2463 | 0.046* | |
| C3 | 0.4166 (3) | 0.4070 (2) | 0.3308 (4) | 0.0552 (6) | |
| H3A | 0.4711 | 0.4130 | 0.4351 | 0.066* | |
| H3B | 0.3308 | 0.4468 | 0.2984 | 0.066* | |
| C4 | 0.5166 (3) | 0.4348 (2) | 0.2610 (3) | 0.0528 (6) | |
| H4A | 0.4596 | 0.4337 | 0.1565 | 0.063* | |
| H4B | 0.5507 | 0.4959 | 0.2895 | 0.063* | |
| C5 | 0.4481 (3) | 0.2526 (2) | 0.4178 (2) | 0.0466 (5) | |
| H5A | 0.5397 | 0.2814 | 0.4852 | 0.056* | |
| H5B | 0.3875 | 0.2407 | 0.4689 | 0.056* | |
| C6 | 0.4856 (3) | 0.1665 (2) | 0.3699 (3) | 0.0510 (5) | |
| H6A | 0.5435 | 0.1297 | 0.4538 | 0.061* | |
| H6B | 0.3942 | 0.1344 | 0.3106 | 0.061* | |
| N7 | −0.0318 (2) | 0.3140 (1) | 0.0112 (2) | 0.0350 (3) | |
| H7A | −0.0551 | 0.2610 | 0.0361 | 0.053* | |
| H7B | −0.0715 | 0.3181 | −0.0849 | 0.053* | |
| H7C | −0.0677 | 0.3577 | 0.0462 | 0.053* | |
| N8 | 0.3655 (2) | 0.3154 (1) | 0.2955 (2) | 0.0340 (3) | |
| N9 | 0.6473 (2) | 0.3752 (1) | 0.3030 (2) | 0.0393 (4) | |
| H9A | 0.7035 | 0.3791 | 0.3981 | 0.059* | |
| H9B | 0.7009 | 0.3916 | 0.2564 | 0.059* | |
| H9C | 0.6165 | 0.3187 | 0.2799 | 0.059* | |
| N10 | 0.5705 (3) | 0.1814 (1) | 0.2875 (3) | 0.0535 (5) | |
| H10A | 0.6363 | 0.1388 | 0.2887 | 0.080* | |
| H10B | 0.5046 | 0.1868 | 0.1857 | 0.080* |