| x | y | z | Uiso*/Ueq | ||
| Sn | 0.39008 (2) | 0.31848 (2) | 0.21713 (2) | 0.01326 (4) | |
| S1 | 0.19166 (4) | 0.50402 (3) | 0.11108 (3) | 0.01639 (8) | |
| S2 | 0.17439 (4) | 0.47895 (4) | 0.36811 (3) | 0.01880 (8) | |
| N1 | −0.00996 (14) | 0.67737 (12) | 0.22420 (12) | 0.0176 (3) | |
| C1 | 0.10482 (15) | 0.56682 (14) | 0.23615 (14) | 0.0157 (3) | |
| C2 | −0.08409 (18) | 0.72965 (17) | 0.33124 (16) | 0.0259 (4) | |
| H2 | −0.0355 | 0.6655 | 0.4017 | 0.031* | |
| C3 | −0.24831 (19) | 0.74782 (18) | 0.34878 (17) | 0.0301 (4) | |
| H3A | −0.3009 | 0.8147 | 0.2840 | 0.045* | |
| H3B | −0.2902 | 0.7723 | 0.4243 | 0.045* | |
| H3C | −0.2600 | 0.6682 | 0.3493 | 0.045* | |
| C4 | −0.0574 (2) | 0.8507 (2) | 0.3257 (2) | 0.0454 (5) | |
| H4A | 0.0498 | 0.8342 | 0.3141 | 0.068* | |
| H4B | −0.0976 | 0.8788 | 0.3998 | 0.068* | |
| H4C | −0.1073 | 0.9170 | 0.2594 | 0.068* | |
| C5 | −0.07259 (17) | 0.75964 (14) | 0.11003 (14) | 0.0196 (3) | |
| H5 | −0.1546 | 0.8354 | 0.1323 | 0.023* | |
| C6 | −0.1481 (2) | 0.69886 (17) | 0.05404 (17) | 0.0273 (4) | |
| H6A | −0.2025 | 0.7616 | −0.0122 | 0.041* | |
| H6B | −0.2180 | 0.6691 | 0.1132 | 0.041* | |
| H6C | −0.0727 | 0.6267 | 0.0250 | 0.041* | |
| C7 | 0.03571 (19) | 0.81240 (16) | 0.02586 (16) | 0.0278 (4) | |
| H7A | 0.1147 | 0.7437 | −0.0056 | 0.042* | |
| H7B | 0.0798 | 0.8497 | 0.0683 | 0.042* | |
| H7C | −0.0173 | 0.8779 | −0.0396 | 0.042* | |
| C11 | 0.55885 (16) | 0.34926 (13) | 0.28704 (13) | 0.0147 (3) | |
| C12 | 0.68313 (16) | 0.35637 (15) | 0.21077 (14) | 0.0191 (3) | |
| H12 | 0.6918 | 0.3435 | 0.1331 | 0.023* | |
| C13 | 0.79426 (17) | 0.38199 (16) | 0.24707 (15) | 0.0228 (3) | |
| H13 | 0.8761 | 0.3902 | 0.1931 | 0.027* | |
| C14 | 0.78624 (17) | 0.39561 (15) | 0.36188 (16) | 0.0220 (3) | |
| H14 | 0.8633 | 0.4115 | 0.3872 | 0.026* | |
| C15 | 0.66454 (17) | 0.38591 (14) | 0.43962 (15) | 0.0195 (3) | |
| H15 | 0.6594 | 0.3934 | 0.5188 | 0.023* | |
| C16 | 0.55062 (16) | 0.36527 (14) | 0.40185 (14) | 0.0167 (3) | |
| H16 | 0.4661 | 0.3620 | 0.4546 | 0.020* | |
| C21 | 0.31244 (16) | 0.16861 (14) | 0.31013 (13) | 0.0161 (3) | |
| C22 | 0.40747 (18) | 0.05244 (15) | 0.37020 (15) | 0.0215 (3) | |
| H22 | 0.5088 | 0.0403 | 0.3739 | 0.026* | |
| C23 | 0.3558 (2) | −0.04562 (16) | 0.42466 (16) | 0.0256 (4) | |
| H23 | 0.4216 | −0.1239 | 0.4661 | 0.031* | |
| C24 | 0.20910 (19) | −0.03021 (16) | 0.41896 (15) | 0.0227 (3) | |
| H24 | 0.1740 | −0.0975 | 0.4565 | 0.027* | |
| C25 | 0.11378 (18) | 0.08408 (17) | 0.35814 (16) | 0.0255 (4) | |
| H25 | 0.0132 | 0.0950 | 0.3529 | 0.031* | |
| C26 | 0.16529 (18) | 0.18255 (16) | 0.30497 (15) | 0.0234 (3) | |
| H26 | 0.0989 | 0.2610 | 0.2643 | 0.028* | |
| C31 | 0.50078 (15) | 0.25703 (14) | 0.05537 (14) | 0.0162 (3) | |
| C32 | 0.55917 (18) | 0.12811 (15) | 0.05353 (16) | 0.0229 (3) | |
| H32 | 0.5551 | 0.0668 | 0.1246 | 0.027* | |
| C33 | 0.62313 (19) | 0.08811 (16) | −0.05083 (17) | 0.0282 (4) | |
| H33 | 0.6622 | 0.0000 | −0.0505 | 0.034* | |
| C34 | 0.63013 (19) | 0.17592 (18) | −0.15492 (16) | 0.0272 (4) | |
| H34 | 0.6732 | 0.1483 | −0.2262 | 0.033* | |
| C35 | 0.57407 (19) | 0.30455 (17) | −0.15524 (15) | 0.0249 (3) | |
| H35 | 0.5790 | 0.3653 | −0.2265 | 0.030* | |
| C36 | 0.51064 (17) | 0.34382 (15) | −0.05060 (14) | 0.0197 (3) | |
| H36 | 0.4731 | 0.4319 | −0.0512 | 0.024* |