| x | y | z | Uiso*/Ueq | ||
| S1 | 0.47667 (11) | 0.17050 (3) | 0.20230 (5) | 0.0647 (2) | |
| O1 | 1.1513 (3) | 0.27012 (7) | −0.03449 (11) | 0.0595 (4) | |
| H1 | 1.0456 | 0.2531 | 0.0026 | 0.089* | |
| O2 | 1.2105 (3) | 0.32343 (7) | 0.12223 (12) | 0.0662 (4) | |
| N1 | 0.8009 (3) | 0.21067 (7) | 0.06387 (13) | 0.0502 (4) | |
| N2 | 0.8217 (3) | 0.25824 (8) | 0.23838 (14) | 0.0628 (5) | |
| H2A | 0.9420 | 0.2815 | 0.2189 | 0.075* | |
| H2B | 0.7643 | 0.2610 | 0.3046 | 0.075* | |
| C1 | 0.7248 (4) | 0.21790 (9) | 0.16608 (16) | 0.0495 (5) | |
| C2 | 0.4781 (4) | 0.13827 (9) | 0.06865 (17) | 0.0536 (5) | |
| C3 | 0.3269 (4) | 0.09285 (10) | 0.02272 (19) | 0.0658 (6) | |
| H3A | 0.2024 | 0.0754 | 0.0648 | 0.079* | |
| C4 | 0.3619 (4) | 0.07353 (10) | −0.0861 (2) | 0.0647 (6) | |
| C5 | 0.5474 (4) | 0.10135 (11) | −0.14663 (18) | 0.0650 (6) | |
| H5A | 0.5703 | 0.0889 | −0.2201 | 0.078* | |
| C6 | 0.6984 (4) | 0.14661 (10) | −0.10228 (17) | 0.0599 (6) | |
| H6A | 0.8214 | 0.1643 | −0.1449 | 0.072* | |
| C7 | 0.6645 (4) | 0.16541 (9) | 0.00673 (16) | 0.0488 (5) | |
| C8 | 0.1999 (6) | 0.02374 (13) | −0.1383 (2) | 0.0920 (9) | |
| H8A | 0.0819 | 0.0101 | −0.0850 | 0.138* | |
| H8B | 0.3023 | −0.0101 | −0.1597 | 0.138* | |
| H8C | 0.1130 | 0.0397 | −0.2033 | 0.138* | |
| C9 | 1.2624 (4) | 0.31276 (9) | 0.02632 (16) | 0.0469 (5) | |
| C10 | 1.4559 (4) | 0.34752 (9) | −0.03539 (16) | 0.0511 (5) | |
| H10A | 1.3758 | 0.3681 | −0.0987 | 0.061* | |
| H10B | 1.5740 | 0.3185 | −0.0648 | 0.061* | |
| C11 | 1.5968 (4) | 0.39443 (9) | 0.03408 (16) | 0.0509 (5) | |
| H11A | 1.6931 | 0.3735 | 0.0924 | 0.061* | |
| H11B | 1.4788 | 0.4210 | 0.0701 | 0.061* | |
| C12 | 1.7698 (4) | 0.43316 (9) | −0.03430 (17) | 0.0517 (5) | |
| H12A | 1.8855 | 0.4064 | −0.0713 | 0.062* | |
| H12B | 1.6726 | 0.4544 | −0.0920 | 0.062* | |
| C13 | 1.9159 (4) | 0.47985 (9) | 0.03387 (16) | 0.0511 (5) | |
| H13A | 2.0164 | 0.4585 | 0.0901 | 0.061* | |
| H13B | 1.8000 | 0.5058 | 0.0727 | 0.061* |