| x | y | z | Uiso*/Ueq | ||
| S1 | 0.04954 (3) | 0.22379 (4) | 0.22886 (4) | 0.04505 (12) | |
| O1 | 0.16669 (11) | 0.46692 (11) | 0.51751 (13) | 0.0650 (4) | |
| N1 | 0.21308 (9) | 0.28385 (11) | 0.41853 (12) | 0.0389 (3) | |
| C1 | 0.34627 (12) | 0.44309 (17) | 0.30014 (17) | 0.0510 (4) | |
| H1A | 0.2783 | 0.4676 | 0.2838 | 0.061* | |
| C2 | 0.40708 (14) | 0.49962 (19) | 0.22451 (19) | 0.0582 (4) | |
| H2A | 0.3798 | 0.5617 | 0.1580 | 0.070* | |
| C3 | 0.50706 (14) | 0.4646 (2) | 0.2471 (2) | 0.0637 (5) | |
| H3A | 0.5481 | 0.5024 | 0.1963 | 0.076* | |
| C4 | 0.54623 (15) | 0.3732 (2) | 0.3454 (3) | 0.0810 (7) | |
| H4A | 0.6143 | 0.3492 | 0.3613 | 0.097* | |
| C5 | 0.48589 (14) | 0.3161 (2) | 0.4212 (2) | 0.0650 (5) | |
| H5A | 0.5136 | 0.2538 | 0.4873 | 0.078* | |
| C6 | 0.38484 (11) | 0.35067 (14) | 0.39972 (15) | 0.0410 (3) | |
| C7 | 0.32037 (12) | 0.29270 (17) | 0.48752 (16) | 0.0479 (4) | |
| H7A | 0.3454 | 0.2052 | 0.5166 | 0.057* | |
| H7B | 0.3278 | 0.3467 | 0.5683 | 0.057* | |
| C8 | 0.14552 (12) | 0.37589 (14) | 0.43636 (15) | 0.0434 (3) | |
| C9 | 0.04128 (13) | 0.35455 (17) | 0.34511 (19) | 0.0533 (4) | |
| H9A | 0.0173 | 0.4347 | 0.2953 | 0.064* | |
| H9B | −0.0061 | 0.3309 | 0.3987 | 0.064* | |
| C10 | 0.17936 (10) | 0.17886 (13) | 0.32051 (14) | 0.0358 (3) | |
| H10A | 0.2225 | 0.1788 | 0.2560 | 0.043* | |
| C11 | 0.18426 (10) | 0.04347 (13) | 0.38516 (13) | 0.0350 (3) | |
| C12 | 0.14070 (11) | 0.02045 (14) | 0.49347 (15) | 0.0420 (3) | |
| H12A | 0.1104 | 0.0896 | 0.5291 | 0.050* | |
| C13 | 0.14219 (12) | −0.10439 (16) | 0.54857 (17) | 0.0499 (4) | |
| H13A | 0.1127 | −0.1188 | 0.6209 | 0.060* | |
| C14 | 0.18706 (13) | −0.20754 (16) | 0.49698 (19) | 0.0547 (4) | |
| H14A | 0.1879 | −0.2915 | 0.5342 | 0.066* | |
| C15 | 0.23077 (14) | −0.18557 (16) | 0.38958 (19) | 0.0561 (4) | |
| H15A | 0.2611 | −0.2550 | 0.3544 | 0.067* | |
| C16 | 0.22959 (12) | −0.06032 (15) | 0.33392 (16) | 0.0455 (4) | |
| H16A | 0.2594 | −0.0461 | 0.2619 | 0.055* |