| x | y | z | Uiso*/Ueq | ||
| S1 | −0.15256 (8) | −0.31264 (5) | −0.40407 (5) | 0.04256 (19) | |
| O1 | −0.2124 (3) | −0.22979 (16) | −0.47627 (16) | 0.0639 (7) | |
| N1 | −0.0065 (3) | −0.36901 (17) | −0.45167 (18) | 0.0488 (7) | |
| H1 | 0.0702 | −0.3294 | −0.4536 | 0.059* | |
| C1 | −0.0021 (3) | −0.4790 (2) | −0.48927 (19) | 0.0355 (6) | |
| C2 | −0.1153 (3) | −0.5532 (2) | −0.4810 (2) | 0.0415 (7) | |
| H2 | −0.1987 | −0.5318 | −0.4482 | 0.050* | |
| C3 | −0.1032 (3) | −0.6600 (2) | −0.5220 (2) | 0.0400 (7) | |
| H3 | −0.1801 | −0.7090 | −0.5166 | 0.048* | |
| C4 | 0.0197 (3) | −0.6959 (2) | −0.57082 (17) | 0.0357 (6) | |
| C5 | 0.1315 (3) | −0.6196 (2) | −0.5777 (2) | 0.0395 (6) | |
| H5 | 0.2149 | −0.6404 | −0.6107 | 0.047* | |
| C6 | 0.1217 (3) | −0.5131 (2) | −0.5366 (2) | 0.0423 (7) | |
| H6 | 0.1990 | −0.4644 | −0.5410 | 0.051* | |
| C7 | 0.0310 (3) | −0.8089 (2) | −0.61585 (18) | 0.0377 (6) | |
| C8 | −0.0253 (3) | −0.9024 (2) | −0.5693 (2) | 0.0476 (8) | |
| H8 | −0.0694 | −0.8944 | −0.5071 | 0.057* | |
| C9 | −0.0181 (4) | −1.0075 (2) | −0.6126 (2) | 0.0558 (8) | |
| H9 | −0.0581 | −1.0688 | −0.5801 | 0.067* | |
| C10 | 0.0480 (4) | −1.0208 (3) | −0.7031 (3) | 0.0600 (9) | |
| H10 | 0.0535 | −1.0914 | −0.7324 | 0.072* | |
| C11 | 0.1060 (3) | −0.9301 (3) | −0.7507 (2) | 0.0586 (9) | |
| H11 | 0.1514 | −0.9395 | −0.8122 | 0.070* | |
| C12 | 0.0980 (3) | −0.8240 (2) | −0.7081 (2) | 0.0471 (7) | |
| H12 | 0.1375 | −0.7630 | −0.7414 | 0.057* | |
| C13 | −0.0712 (3) | −0.2310 (2) | −0.3024 (2) | 0.0461 (7) | |
| C14 | −0.1958 (4) | −0.1746 (3) | −0.2498 (2) | 0.0769 (12) | |
| H14A | −0.2385 | −0.1207 | −0.2941 | 0.115* | |
| H14B | −0.1622 | −0.1375 | −0.1903 | 0.115* | |
| H14C | −0.2656 | −0.2299 | −0.2316 | 0.115* | |
| C15 | −0.0002 (6) | −0.3136 (3) | −0.2314 (3) | 0.0911 (14) | |
| H15A | −0.0670 | −0.3713 | −0.2138 | 0.137* | |
| H15B | 0.0301 | −0.2752 | −0.1718 | 0.137* | |
| H15C | 0.0812 | −0.3465 | −0.2639 | 0.137* | |
| C16 | 0.0316 (4) | −0.1448 (2) | −0.3427 (3) | 0.0670 (10) | |
| H16A | 0.1088 | −0.1818 | −0.3767 | 0.100* | |
| H16B | 0.0690 | −0.1013 | −0.2880 | 0.100* | |
| H16C | −0.0173 | −0.0965 | −0.3889 | 0.100* |