| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.09590 (5) | 0.86248 (3) | 0.08433 (5) | 0.03151 (13) | |
| S1 | 0.68053 (5) | 0.94142 (2) | 0.38418 (4) | 0.01701 (10) | |
| F1 | 1.00621 (13) | 0.87358 (6) | 0.32771 (11) | 0.0301 (3) | |
| F2 | 0.68850 (14) | 0.78856 (5) | 0.47897 (11) | 0.0313 (3) | |
| O1 | 0.29452 (13) | 0.86279 (6) | −0.34883 (11) | 0.0175 (3) | |
| O2 | 0.48997 (14) | 0.88263 (6) | −0.44702 (11) | 0.0175 (3) | |
| O3 | 0.75145 (14) | 0.93893 (6) | −0.31485 (11) | 0.0182 (3) | |
| N1 | 0.77291 (16) | 0.99061 (7) | 0.11532 (13) | 0.0162 (3) | |
| N2 | 0.79349 (16) | 0.99452 (7) | 0.23776 (13) | 0.0163 (3) | |
| N3 | 0.61625 (16) | 0.92492 (6) | 0.13604 (13) | 0.0137 (3) | |
| C1 | 0.47268 (19) | 0.90647 (8) | −0.14903 (15) | 0.0147 (3) | |
| H1A | 0.4059 | 0.8999 | −0.1136 | 0.018* | |
| C2 | 0.42908 (18) | 0.89043 (8) | −0.27358 (15) | 0.0146 (3) | |
| C3 | 0.52434 (19) | 0.90190 (8) | −0.32781 (15) | 0.0139 (3) | |
| C4 | 0.66518 (19) | 0.92956 (8) | −0.25484 (15) | 0.0143 (3) | |
| C5 | 0.71188 (18) | 0.94367 (8) | −0.12895 (15) | 0.0146 (3) | |
| H5A | 0.8088 | 0.9609 | −0.0791 | 0.018* | |
| C6 | 0.61431 (19) | 0.93212 (8) | −0.07673 (15) | 0.0136 (3) | |
| C7 | 0.66734 (18) | 0.94915 (8) | 0.05602 (15) | 0.0137 (3) | |
| C8 | 0.69995 (18) | 0.95528 (8) | 0.24881 (15) | 0.0143 (3) | |
| C9 | 0.50775 (19) | 0.87636 (8) | 0.11320 (14) | 0.0139 (3) | |
| C10 | 0.5402 (2) | 0.81642 (8) | 0.09147 (16) | 0.0180 (3) | |
| H10A | 0.6346 | 0.8069 | 0.0944 | 0.022* | |
| C11 | 0.4324 (2) | 0.77023 (9) | 0.06527 (16) | 0.0216 (4) | |
| H11A | 0.4528 | 0.7289 | 0.0494 | 0.026* | |
| C12 | 0.2952 (2) | 0.78418 (9) | 0.06222 (17) | 0.0223 (4) | |
| H12A | 0.2215 | 0.7527 | 0.0442 | 0.027* | |
| C13 | 0.2666 (2) | 0.84463 (9) | 0.08571 (16) | 0.0196 (4) | |
| C14 | 0.37204 (19) | 0.89165 (8) | 0.11156 (15) | 0.0156 (3) | |
| H14A | 0.3518 | 0.9329 | 0.1276 | 0.019* | |
| C15 | 0.8492 (2) | 0.89379 (8) | 0.47096 (16) | 0.0180 (4) | |
| H15A | 0.9389 | 0.9180 | 0.4825 | 0.022* | |
| H15B | 0.8586 | 0.8847 | 0.5553 | 0.022* | |
| C16 | 0.84819 (19) | 0.83360 (8) | 0.40752 (15) | 0.0174 (3) | |
| C17 | 0.9269 (2) | 0.82486 (9) | 0.33895 (16) | 0.0201 (4) | |
| C18 | 0.9289 (2) | 0.76939 (9) | 0.28106 (17) | 0.0251 (4) | |
| H18A | 0.9852 | 0.7655 | 0.2354 | 0.030* | |
| C19 | 0.8471 (2) | 0.71991 (9) | 0.29131 (18) | 0.0270 (4) | |
| H19A | 0.8467 | 0.6815 | 0.2521 | 0.032* | |
| C20 | 0.7655 (2) | 0.72574 (9) | 0.35825 (17) | 0.0256 (4) | |
| H20A | 0.7092 | 0.6918 | 0.3657 | 0.031* | |
| C21 | 0.7685 (2) | 0.78214 (9) | 0.41376 (16) | 0.0208 (4) | |
| C22 | 0.2031 (2) | 0.84505 (9) | −0.29081 (17) | 0.0204 (4) | |
| H22A | 0.1137 | 0.8230 | −0.3518 | 0.031* | |
| H22B | 0.1720 | 0.8823 | −0.2616 | 0.031* | |
| H22C | 0.2609 | 0.8178 | −0.2193 | 0.031* | |
| C23 | 0.3695 (2) | 0.91553 (10) | −0.54687 (16) | 0.0236 (4) | |
| H23A | 0.3463 | 0.8955 | −0.6272 | 0.035* | |
| H23B | 0.4001 | 0.9587 | −0.5485 | 0.035* | |
| H23C | 0.2801 | 0.9148 | −0.5331 | 0.035* | |
| C24 | 0.8921 (2) | 0.97061 (9) | −0.24538 (18) | 0.0237 (4) | |
| H24A | 0.9396 | 0.9779 | −0.2999 | 0.036* | |
| H24B | 0.9586 | 0.9450 | −0.1737 | 0.036* | |
| H24C | 0.8740 | 1.0105 | −0.2151 | 0.036* |