| x | y | z | Uiso*/Ueq | ||
| S1 | 0.347686 (15) | 0.61731 (3) | 0.66691 (3) | 0.01450 (10) | |
| O1 | 0.36497 (5) | 0.53406 (10) | 0.56612 (9) | 0.0205 (2) | |
| O2 | 0.31216 (5) | 0.74476 (9) | 0.63034 (9) | 0.0200 (2) | |
| O3 | 0.11000 (5) | 0.43117 (9) | 0.71433 (9) | 0.0190 (2) | |
| N1 | 0.29905 (6) | 0.15898 (11) | 0.69500 (10) | 0.0166 (2) | |
| N2 | 0.24574 (6) | 0.35506 (11) | 0.83452 (10) | 0.0146 (2) | |
| C1 | 0.25306 (7) | 0.12578 (13) | 0.77577 (12) | 0.0155 (3) | |
| C2 | 0.23431 (7) | −0.00846 (13) | 0.78555 (13) | 0.0182 (3) | |
| H2 | 0.2537 | −0.0755 | 0.7395 | 0.022* | |
| C3 | 0.18766 (7) | −0.04454 (13) | 0.86193 (13) | 0.0198 (3) | |
| H3 | 0.1741 | −0.1358 | 0.8665 | 0.024* | |
| C4 | 0.16049 (7) | 0.05308 (13) | 0.93218 (13) | 0.0181 (3) | |
| H4 | 0.1290 | 0.0275 | 0.9854 | 0.022* | |
| C5 | 0.17878 (7) | 0.18683 (13) | 0.92537 (12) | 0.0162 (3) | |
| H5 | 0.1602 | 0.2527 | 0.9739 | 0.019* | |
| C6 | 0.22492 (6) | 0.22410 (13) | 0.84637 (12) | 0.0142 (3) | |
| C7 | 0.31442 (7) | 0.28371 (13) | 0.68290 (12) | 0.0159 (3) | |
| H7 | 0.3450 | 0.3057 | 0.6268 | 0.019* | |
| C8 | 0.28749 (6) | 0.39240 (13) | 0.75032 (12) | 0.0142 (3) | |
| C9 | 0.29573 (6) | 0.52749 (13) | 0.74933 (12) | 0.0150 (3) | |
| C10 | 0.25941 (7) | 0.59237 (13) | 0.84700 (13) | 0.0170 (3) | |
| H10A | 0.2265 | 0.6655 | 0.8048 | 0.020* | |
| H10B | 0.2955 | 0.6285 | 0.9247 | 0.020* | |
| C11 | 0.21643 (7) | 0.47295 (12) | 0.88718 (12) | 0.0145 (3) | |
| H11 | 0.2249 | 0.4671 | 0.9857 | 0.017* | |
| C12 | 0.13534 (7) | 0.48735 (12) | 0.81931 (12) | 0.0139 (3) | |
| C13 | 0.09098 (7) | 0.57500 (12) | 0.88358 (12) | 0.0144 (3) | |
| C14 | 0.12184 (7) | 0.65545 (13) | 0.99308 (12) | 0.0163 (3) | |
| H14 | 0.1727 | 0.6549 | 1.0296 | 0.020* | |
| C15 | 0.07783 (7) | 0.73617 (14) | 1.04836 (13) | 0.0210 (3) | |
| H15 | 0.0987 | 0.7912 | 1.1226 | 0.025* | |
| C16 | 0.00346 (8) | 0.73669 (14) | 0.99538 (15) | 0.0231 (3) | |
| H16 | −0.0264 | 0.7924 | 1.0333 | 0.028* | |
| C17 | −0.02763 (7) | 0.65613 (15) | 0.88708 (14) | 0.0223 (3) | |
| H17 | −0.0786 | 0.6563 | 0.8515 | 0.027* | |
| C18 | 0.01584 (7) | 0.57577 (14) | 0.83122 (13) | 0.0181 (3) | |
| H18 | −0.0054 | 0.5209 | 0.7570 | 0.022* | |
| C19 | 0.42916 (7) | 0.64997 (14) | 0.78853 (12) | 0.0168 (3) | |
| C20 | 0.48648 (7) | 0.56023 (15) | 0.80223 (14) | 0.0223 (3) | |
| H20 | 0.4825 | 0.4844 | 0.7456 | 0.027* | |
| C21 | 0.54965 (8) | 0.58369 (18) | 0.90036 (15) | 0.0304 (4) | |
| H21 | 0.5896 | 0.5242 | 0.9109 | 0.037* | |
| C22 | 0.55422 (8) | 0.69423 (19) | 0.98282 (14) | 0.0326 (4) | |
| H22 | 0.5975 | 0.7099 | 1.0497 | 0.039* | |
| C23 | 0.49673 (8) | 0.78208 (17) | 0.96936 (14) | 0.0292 (3) | |
| H23 | 0.5006 | 0.8570 | 1.0272 | 0.035* | |
| C24 | 0.43328 (7) | 0.76078 (15) | 0.87121 (13) | 0.0218 (3) | |
| H24 | 0.3936 | 0.8207 | 0.8608 | 0.026* |