| x | y | z | Uiso*/Ueq | ||
| S1 | 0.36101 (6) | 0.34929 (4) | 0.98088 (4) | 0.04416 (12) | |
| S2 | 0.24747 (8) | 0.57799 (4) | 0.82368 (4) | 0.05631 (14) | |
| O1 | −0.0562 (2) | 0.18668 (12) | 0.89696 (10) | 0.0518 (3) | |
| N1 | 0.06938 (19) | 0.37139 (12) | 0.85045 (10) | 0.0382 (3) | |
| C3 | 0.2282 (2) | 0.22259 (14) | 0.99118 (13) | 0.0374 (3) | |
| C4 | 0.2515 (2) | 0.11550 (14) | 1.06168 (13) | 0.0401 (3) | |
| H4 | 0.1636 | 0.0602 | 1.0540 | 0.048* | |
| C12 | 0.0019 (3) | 0.36707 (14) | 0.64596 (13) | 0.0414 (3) | |
| C5 | 0.3954 (2) | 0.07342 (14) | 1.14880 (13) | 0.0401 (3) | |
| C1 | 0.2109 (2) | 0.43656 (15) | 0.87728 (13) | 0.0395 (3) | |
| C2 | 0.0659 (2) | 0.25206 (14) | 0.91071 (12) | 0.0384 (3) | |
| C11 | −0.0820 (2) | 0.42216 (15) | 0.76689 (13) | 0.0430 (3) | |
| H11A | −0.1013 | 0.5141 | 0.7575 | 0.052* | |
| H11B | −0.2263 | 0.4036 | 0.8007 | 0.052* | |
| C6 | 0.5720 (3) | 0.12723 (16) | 1.15454 (15) | 0.0481 (4) | |
| H6 | 0.6061 | 0.1920 | 1.0989 | 0.058* | |
| C10 | 0.3525 (3) | −0.02573 (16) | 1.23169 (16) | 0.0529 (4) | |
| H10 | 0.2383 | −0.0650 | 1.2282 | 0.063* | |
| C7 | 0.6974 (3) | 0.08547 (18) | 1.24193 (17) | 0.0554 (4) | |
| H7 | 0.8146 | 0.1226 | 1.2448 | 0.066* | |
| C13 | −0.1276 (3) | 0.30505 (19) | 0.60087 (17) | 0.0594 (5) | |
| H13 | −0.2644 | 0.2959 | 0.6464 | 0.071* | |
| C17 | 0.2039 (3) | 0.38009 (18) | 0.57709 (15) | 0.0541 (4) | |
| H17 | 0.2924 | 0.4226 | 0.6058 | 0.065* | |
| C8 | 0.6501 (3) | −0.01051 (19) | 1.32454 (18) | 0.0611 (5) | |
| H8 | 0.7336 | −0.0378 | 1.3838 | 0.073* | |
| C9 | 0.4783 (3) | −0.06585 (19) | 1.31873 (19) | 0.0651 (5) | |
| H9 | 0.4466 | −0.1312 | 1.3742 | 0.078* | |
| C16 | 0.2752 (4) | 0.3298 (2) | 0.46494 (17) | 0.0692 (6) | |
| H16 | 0.4123 | 0.3378 | 0.4190 | 0.083* | |
| C14 | −0.0563 (5) | 0.2564 (2) | 0.4888 (2) | 0.0784 (6) | |
| H14 | −0.1455 | 0.2152 | 0.4591 | 0.094* | |
| C15 | 0.1443 (4) | 0.2685 (2) | 0.42184 (18) | 0.0751 (7) | |
| H15 | 0.1925 | 0.2351 | 0.3466 | 0.090* |