| x | y | z | Uiso*/Ueq | ||
| S1 | 1.23060 (6) | 0.17662 (3) | 0.70183 (4) | 0.03009 (13) | |
| S2 | 1.02102 (6) | 0.13716 (3) | 0.45696 (4) | 0.02633 (12) | |
| N1 | 0.86777 (18) | 0.11187 (8) | 0.65929 (12) | 0.0193 (3) | |
| C1 | 1.0203 (2) | 0.13813 (10) | 0.61536 (15) | 0.0208 (3) | |
| C2 | 0.6824 (2) | 0.08125 (10) | 0.58027 (14) | 0.0215 (3) | |
| H2A | 0.5755 | 0.0905 | 0.6247 | 0.026* | |
| H2B | 0.6923 | 0.0185 | 0.5663 | 0.026* | |
| C3 | 0.6315 (2) | 0.12648 (10) | 0.45586 (15) | 0.0225 (3) | |
| H3A | 0.4993 | 0.1088 | 0.4115 | 0.027* | |
| H3B | 0.6302 | 0.1896 | 0.4690 | 0.027* | |
| C4 | 0.7771 (2) | 0.10468 (11) | 0.37795 (15) | 0.0262 (4) | |
| H4A | 0.7410 | 0.1346 | 0.2970 | 0.031* | |
| H4B | 0.7749 | 0.0418 | 0.3621 | 0.031* | |
| C5 | 0.8766 (2) | 0.11054 (10) | 0.79582 (14) | 0.0207 (3) | |
| H5 | 1.0167 | 0.1176 | 0.8383 | 0.025* | |
| C6 | 0.7662 (2) | 0.18756 (10) | 0.83194 (15) | 0.0245 (3) | |
| H6A | 0.8277 | 0.2410 | 0.8124 | 0.037* | |
| H6B | 0.7692 | 0.1854 | 0.9211 | 0.037* | |
| H6C | 0.6305 | 0.1858 | 0.7855 | 0.037* | |
| C7 | 0.8115 (2) | 0.02299 (10) | 0.83270 (14) | 0.0203 (3) | |
| C8 | 0.9420 (3) | −0.04584 (11) | 0.84269 (15) | 0.0250 (4) | |
| H8 | 1.0682 | −0.0366 | 0.8268 | 0.030* | |
| C9 | 0.8901 (3) | −0.12754 (11) | 0.87548 (16) | 0.0316 (4) | |
| H9 | 0.9796 | −0.1740 | 0.8804 | 0.038* | |
| C10 | 0.7074 (3) | −0.14124 (11) | 0.90105 (16) | 0.0316 (4) | |
| H10 | 0.6718 | −0.1970 | 0.9243 | 0.038* | |
| C11 | 0.5777 (3) | −0.07356 (11) | 0.89258 (15) | 0.0283 (4) | |
| H11 | 0.4528 | −0.0828 | 0.9105 | 0.034* | |
| C12 | 0.6284 (2) | 0.00820 (10) | 0.85792 (14) | 0.0235 (3) | |
| H12 | 0.5373 | 0.0542 | 0.8515 | 0.028* |