| x | y | z | Uiso*/Ueq | ||
| S1 | 0.06340 (2) | 0.12898 (6) | 0.26302 (3) | 0.02887 (10) | |
| O1 | 0.08669 (8) | 0.1945 (2) | 0.34378 (7) | 0.0408 (3) | |
| O2 | 0.03981 (7) | −0.10715 (19) | 0.24877 (8) | 0.0384 (3) | |
| C1 | −0.01788 (10) | 0.3229 (3) | 0.23092 (10) | 0.0276 (3) | |
| H1 | 0.0034 | 0.4820 | 0.2409 | 0.033* | |
| C2 | −0.03155 (9) | 0.3073 (3) | 0.14009 (10) | 0.0272 (3) | |
| C3 | −0.06491 (11) | 0.1160 (3) | 0.10143 (11) | 0.0347 (4) | |
| H3 | −0.0816 | −0.0139 | 0.1324 | 0.042* | |
| C4 | −0.07391 (11) | 0.1141 (3) | 0.01781 (12) | 0.0405 (4) | |
| H4 | −0.0964 | −0.0180 | −0.0080 | 0.049* | |
| C5 | −0.05082 (12) | 0.2999 (4) | −0.02807 (12) | 0.0428 (4) | |
| H5 | −0.0576 | 0.2970 | −0.0853 | 0.051* | |
| C6 | −0.01740 (12) | 0.4927 (4) | 0.00955 (13) | 0.0451 (5) | |
| H6 | −0.0008 | 0.6218 | −0.0218 | 0.054* | |
| C7 | −0.00847 (11) | 0.4955 (3) | 0.09276 (11) | 0.0363 (4) | |
| H7 | 0.0138 | 0.6283 | 0.1182 | 0.044* | |
| C8 | −0.09145 (10) | 0.2969 (3) | 0.28610 (9) | 0.0304 (4) | |
| C9 | −0.14154 (12) | 0.1021 (3) | 0.28814 (12) | 0.0431 (4) | |
| H9 | −0.1290 | −0.0274 | 0.2551 | 0.052* | |
| C10 | −0.20970 (13) | 0.0971 (4) | 0.33832 (13) | 0.0500 (5) | |
| H10 | −0.2444 | −0.0343 | 0.3383 | 0.060* | |
| C11 | −0.22748 (13) | 0.2805 (4) | 0.38811 (13) | 0.0531 (5) | |
| H11 | −0.2740 | 0.2751 | 0.4227 | 0.064* | |
| C12 | −0.17763 (14) | 0.4719 (4) | 0.38771 (14) | 0.0547 (5) | |
| H12 | −0.1895 | 0.5985 | 0.4223 | 0.066* | |
| C13 | −0.10994 (12) | 0.4802 (3) | 0.33668 (11) | 0.0406 (4) | |
| H13 | −0.0760 | 0.6133 | 0.3365 | 0.049* | |
| C14 | 0.14411 (10) | 0.2005 (3) | 0.19613 (10) | 0.0292 (3) | |
| C15 | 0.18653 (11) | 0.4044 (3) | 0.20890 (12) | 0.0407 (4) | |
| H15 | 0.1739 | 0.5002 | 0.2539 | 0.049* | |
| C16 | 0.24784 (12) | 0.4662 (3) | 0.15468 (14) | 0.0479 (5) | |
| H16 | 0.2775 | 0.6055 | 0.1623 | 0.057* | |
| C17 | 0.26549 (12) | 0.3259 (4) | 0.09010 (13) | 0.0503 (5) | |
| H17 | 0.3075 | 0.3691 | 0.0532 | 0.060* | |
| C18 | 0.22315 (13) | 0.1231 (4) | 0.07798 (14) | 0.0517 (5) | |
| H18 | 0.2364 | 0.0267 | 0.0333 | 0.062* | |
| C19 | 0.16122 (12) | 0.0598 (3) | 0.13093 (12) | 0.0403 (4) | |
| H19 | 0.1311 | −0.0782 | 0.1224 | 0.048* |