| x | y | z | Uiso*/Ueq | ||
| S1 | 0.63595 (3) | 0.62560 (8) | 0.29847 (2) | 0.02560 (15) | |
| O1 | 0.48087 (9) | 0.6728 (2) | 0.36508 (7) | 0.0205 (3) | |
| N1 | 0.61175 (11) | 0.6959 (2) | 0.42674 (8) | 0.0176 (3) | |
| H1N | 0.6720 (7) | 0.683 (3) | 0.4295 (11) | 0.021* | |
| C1 | 0.57256 (13) | 0.6663 (3) | 0.36605 (10) | 0.0183 (4) | |
| C2 | 0.57411 (12) | 0.7410 (3) | 0.48972 (9) | 0.0157 (4) | |
| C3 | 0.63901 (13) | 0.7851 (3) | 0.54059 (10) | 0.0198 (4) | |
| H3 | 0.7035 | 0.7828 | 0.5318 | 0.024* | |
| C4 | 0.60988 (14) | 0.8320 (3) | 0.60359 (10) | 0.0224 (4) | |
| H4 | 0.6545 | 0.8604 | 0.6382 | 0.027* | |
| C5 | 0.51590 (14) | 0.8380 (3) | 0.61691 (10) | 0.0214 (4) | |
| H5 | 0.4963 | 0.8719 | 0.6603 | 0.026* | |
| C6 | 0.45044 (13) | 0.7944 (3) | 0.56662 (10) | 0.0189 (4) | |
| C7 | 0.47948 (13) | 0.7455 (3) | 0.50316 (10) | 0.0185 (4) | |
| H7 | 0.4349 | 0.7151 | 0.4688 | 0.022* | |
| C8 | 0.34802 (13) | 0.8043 (3) | 0.58036 (11) | 0.0258 (5) | |
| H8A | 0.3157 | 0.6989 | 0.5576 | 0.039* | |
| H8B | 0.3227 | 0.9252 | 0.5637 | 0.039* | |
| H8C | 0.3391 | 0.7952 | 0.6287 | 0.039* | |
| C9 | 0.43042 (14) | 0.6465 (3) | 0.30146 (10) | 0.0250 (5) | |
| H9A | 0.4433 | 0.5193 | 0.2827 | 0.030* | |
| H9B | 0.4489 | 0.7440 | 0.2687 | 0.030* | |
| C10 | 0.33069 (15) | 0.6655 (4) | 0.31611 (12) | 0.0334 (5) | |
| H10A | 0.2934 | 0.6493 | 0.2747 | 0.050* | |
| H10B | 0.3192 | 0.7917 | 0.3349 | 0.050* | |
| H10C | 0.3135 | 0.5680 | 0.3485 | 0.050* | |
| S11 | 0.85195 (3) | 0.66025 (9) | 0.45041 (2) | 0.02577 (15) | |
| O11 | 0.99877 (9) | 0.7448 (2) | 0.37829 (6) | 0.0192 (3) | |
| N11 | 0.86976 (10) | 0.6753 (2) | 0.31952 (8) | 0.0175 (3) | |
| H11N | 0.8103 (7) | 0.652 (3) | 0.3174 (11) | 0.021* | |
| C11 | 0.91055 (13) | 0.6951 (3) | 0.38026 (10) | 0.0185 (4) | |
| C12 | 0.90609 (12) | 0.7096 (3) | 0.25516 (9) | 0.0156 (4) | |
| C13 | 0.84323 (12) | 0.7751 (3) | 0.20604 (9) | 0.0179 (4) | |
| H13 | 0.7802 | 0.7967 | 0.2165 | 0.021* | |
| C14 | 0.87304 (13) | 0.8082 (3) | 0.14206 (9) | 0.0193 (4) | |
| H14 | 0.8303 | 0.8523 | 0.1084 | 0.023* | |
| C15 | 0.96520 (13) | 0.7774 (3) | 0.12656 (9) | 0.0192 (4) | |
| H15 | 0.9854 | 0.8019 | 0.0825 | 0.023* | |
| C16 | 1.02797 (13) | 0.7108 (3) | 0.17527 (10) | 0.0177 (4) | |
| C17 | 0.99808 (13) | 0.6749 (3) | 0.23923 (9) | 0.0176 (4) | |
| H17 | 1.0404 | 0.6265 | 0.2724 | 0.021* | |
| C18 | 1.12821 (13) | 0.6769 (3) | 0.15808 (10) | 0.0245 (5) | |
| H18A | 1.1566 | 0.5877 | 0.1904 | 0.037* | |
| H18B | 1.1622 | 0.7975 | 0.1599 | 0.037* | |
| H18C | 1.1308 | 0.6234 | 0.1129 | 0.037* | |
| C19 | 1.05091 (14) | 0.7744 (3) | 0.44091 (10) | 0.0256 (5) | |
| H19A | 1.0493 | 0.6584 | 0.4689 | 0.031* | |
| H19B | 1.0238 | 0.8806 | 0.4663 | 0.031* | |
| C20 | 1.14753 (15) | 0.8193 (4) | 0.42346 (12) | 0.0349 (5) | |
| H20A | 1.1840 | 0.8490 | 0.4643 | 0.052* | |
| H20B | 1.1477 | 0.9291 | 0.3933 | 0.052* | |
| H20C | 1.1750 | 0.7096 | 0.4012 | 0.052* |