| x | y | z | Uiso*/Ueq | ||
| S1 | 0.53914 (6) | 0.63412 (6) | 0.83637 (2) | 0.02511 (15) | |
| O1 | 0.73741 (18) | 0.56761 (18) | 0.66914 (6) | 0.0229 (3) | |
| O2 | 1.02695 (18) | 0.47874 (17) | 0.76297 (6) | 0.0203 (3) | |
| N1 | 1.1401 (3) | 0.4133 (3) | 1.07137 (9) | 0.0332 (4) | |
| C1 | 0.5329 (3) | 0.6408 (3) | 0.75642 (9) | 0.0257 (4) | |
| H1 | 0.4267 | 0.6801 | 0.7332 | 0.031* | |
| C2 | 0.7019 (3) | 0.5818 (2) | 0.73164 (9) | 0.0199 (4) | |
| C3 | 0.9069 (3) | 0.4540 (3) | 0.65674 (9) | 0.0238 (4) | |
| H3A | 0.9447 | 0.4687 | 0.6135 | 0.029* | |
| H3B | 0.8767 | 0.3220 | 0.6638 | 0.029* | |
| C4 | 1.0715 (3) | 0.5118 (3) | 0.69824 (8) | 0.0207 (4) | |
| H4A | 1.1865 | 0.4411 | 0.6870 | 0.025* | |
| H4B | 1.0988 | 0.6447 | 0.6921 | 0.025* | |
| C5 | 0.8432 (2) | 0.5355 (2) | 0.77795 (8) | 0.0182 (4) | |
| C6 | 0.7780 (2) | 0.5557 (2) | 0.83812 (9) | 0.0196 (4) | |
| C7 | 0.8775 (3) | 0.5263 (2) | 0.89751 (9) | 0.0199 (4) | |
| C8 | 1.0548 (3) | 0.4311 (2) | 0.90137 (9) | 0.0225 (4) | |
| H8 | 1.1154 | 0.3915 | 0.8650 | 0.027* | |
| C9 | 1.1417 (3) | 0.3948 (3) | 0.95825 (9) | 0.0262 (4) | |
| H9 | 1.2593 | 0.3312 | 0.9595 | 0.031* | |
| C10 | 1.0543 (3) | 0.4530 (3) | 1.01393 (9) | 0.0250 (4) | |
| C11 | 0.8850 (3) | 0.5570 (3) | 1.01015 (9) | 0.0266 (4) | |
| H11 | 0.8296 | 0.6041 | 1.0464 | 0.032* | |
| C12 | 0.7970 (3) | 0.5920 (3) | 0.95357 (9) | 0.0257 (4) | |
| H12 | 0.6823 | 0.6605 | 0.9526 | 0.031* | |
| H10A | 1.065 (4) | 0.415 (3) | 1.1041 (11) | 0.035 (6)* | |
| H10B | 1.215 (4) | 0.315 (4) | 1.0685 (12) | 0.042 (7)* |