| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.50488 (5) | 0.51497 (7) | 0.19568 (3) | 0.03952 (18) | |
| S1 | 0.44083 (4) | 0.78070 (6) | 0.47131 (3) | 0.02735 (16) | |
| O1 | 0.31103 (13) | 0.39288 (15) | 0.41536 (8) | 0.0264 (3) | |
| O2 | 0.05392 (14) | 0.49512 (17) | 0.29883 (9) | 0.0341 (4) | |
| O3 | −0.04896 (13) | 0.37965 (16) | 0.37586 (9) | 0.0306 (3) | |
| N1 | 0.21745 (14) | 0.60019 (17) | 0.43805 (10) | 0.0223 (3) | |
| C1 | 0.19875 (18) | 0.7541 (2) | 0.42964 (11) | 0.0216 (4) | |
| C2 | 0.08488 (19) | 0.8137 (2) | 0.40863 (13) | 0.0272 (4) | |
| H2 | 0.019 (2) | 0.750 (3) | 0.3964 (15) | 0.032 (6)* | |
| C3 | 0.0683 (2) | 0.9646 (2) | 0.40245 (13) | 0.0299 (5) | |
| H3 | −0.010 (3) | 1.002 (3) | 0.3866 (16) | 0.038 (7)* | |
| C4 | 0.1643 (2) | 1.0587 (2) | 0.41608 (13) | 0.0294 (5) | |
| H4 | 0.152 (3) | 1.159 (3) | 0.4110 (17) | 0.045 (7)* | |
| C5 | 0.2778 (2) | 1.0009 (2) | 0.43568 (13) | 0.0274 (4) | |
| H5 | 0.345 (2) | 1.066 (3) | 0.4429 (15) | 0.033 (6)* | |
| C6 | 0.29556 (17) | 0.8496 (2) | 0.44327 (11) | 0.0228 (4) | |
| C7 | 0.41573 (18) | 0.6168 (2) | 0.41447 (11) | 0.0224 (4) | |
| C8 | 0.31254 (18) | 0.5270 (2) | 0.42214 (11) | 0.0214 (4) | |
| C9 | 0.48358 (18) | 0.5650 (2) | 0.36782 (12) | 0.0239 (4) | |
| H9 | 0.461 (2) | 0.474 (3) | 0.3411 (15) | 0.030 (6)* | |
| C10 | 0.58341 (18) | 0.6384 (2) | 0.34694 (12) | 0.0230 (4) | |
| C11 | 0.59934 (19) | 0.6260 (2) | 0.26787 (12) | 0.0266 (4) | |
| C12 | 0.6869 (2) | 0.7022 (2) | 0.24392 (13) | 0.0308 (5) | |
| H12 | 0.693 (2) | 0.689 (3) | 0.1896 (16) | 0.039 (7)* | |
| C13 | 0.7644 (2) | 0.7914 (2) | 0.29922 (13) | 0.0316 (5) | |
| H13 | 0.826 (3) | 0.842 (3) | 0.2818 (17) | 0.042 (7)* | |
| C14 | 0.75389 (19) | 0.8019 (2) | 0.37885 (13) | 0.0281 (4) | |
| H14 | 0.808 (2) | 0.863 (3) | 0.4187 (16) | 0.037 (7)* | |
| C15 | 0.66479 (18) | 0.7271 (2) | 0.40190 (12) | 0.0255 (4) | |
| H15 | 0.659 (2) | 0.733 (2) | 0.4564 (15) | 0.027 (6)* | |
| C16 | 0.11979 (18) | 0.5077 (2) | 0.44607 (12) | 0.0235 (4) | |
| H16A | 0.151 (2) | 0.421 (3) | 0.4763 (15) | 0.029 (6)* | |
| H16B | 0.077 (2) | 0.556 (3) | 0.4769 (14) | 0.026 (6)* | |
| C17 | 0.03970 (18) | 0.4622 (2) | 0.36420 (12) | 0.0244 (4) | |
| C18 | −0.1348 (2) | 0.3263 (3) | 0.30254 (15) | 0.0386 (5) | |
| H18A | −0.092 (3) | 0.255 (3) | 0.2763 (18) | 0.048 (8)* | |
| H18B | −0.161 (3) | 0.410 (3) | 0.2641 (19) | 0.049 (8)* | |
| C19 | −0.2350 (3) | 0.2585 (4) | 0.3297 (2) | 0.0509 (7) | |
| H19A | −0.205 (3) | 0.173 (3) | 0.370 (2) | 0.054 (8)* | |
| H19B | −0.289 (3) | 0.220 (4) | 0.283 (2) | 0.069 (10)* | |
| H19C | −0.274 (3) | 0.331 (4) | 0.359 (2) | 0.061 (9)* |