| x | y | z | Uiso*/Ueq | ||
| F1 | 0.41272 (11) | 0.45346 (3) | 0.87343 (7) | 0.0292 (2) | |
| F2 | −0.18072 (11) | 0.38769 (4) | 0.50333 (9) | 0.0362 (2) | |
| O1 | 0.49555 (11) | 0.26340 (4) | 0.55486 (8) | 0.01916 (19) | |
| O3 | 0.17815 (11) | 0.32454 (4) | 0.06255 (8) | 0.0216 (2) | |
| O4 | 0.01276 (11) | 0.43064 (4) | 0.41800 (8) | 0.0204 (2) | |
| F3 | −0.16303 (13) | 0.37653 (4) | 0.29712 (9) | 0.0449 (3) | |
| O2 | 0.23911 (11) | 0.27391 (3) | 0.24391 (8) | 0.01759 (19) | |
| F4 | −0.25704 (12) | 0.45026 (4) | 0.36505 (14) | 0.0611 (4) | |
| N1 | 0.53587 (13) | 0.23207 (4) | 0.35123 (10) | 0.0163 (2) | |
| C7 | 0.27384 (14) | 0.34306 (5) | 0.39881 (12) | 0.0153 (2) | |
| C3 | 0.27935 (16) | 0.38083 (5) | 0.75683 (12) | 0.0198 (3) | |
| H3 | 0.2340 | 0.3693 | 0.8339 | 0.024* | |
| C1 | 0.31213 (15) | 0.37069 (5) | 0.52612 (11) | 0.0153 (2) | |
| C2 | 0.24707 (15) | 0.35278 (5) | 0.63949 (12) | 0.0175 (3) | |
| H2 | 0.1803 | 0.3212 | 0.6360 | 0.021* | |
| C5 | 0.44905 (16) | 0.44430 (5) | 0.65007 (12) | 0.0190 (3) | |
| H5 | 0.5197 | 0.4750 | 0.6555 | 0.023* | |
| C18 | 0.45164 (15) | 0.25822 (5) | 0.43641 (12) | 0.0151 (2) | |
| C6 | 0.41299 (15) | 0.41644 (5) | 0.53279 (12) | 0.0167 (2) | |
| H6 | 0.4576 | 0.4287 | 0.4560 | 0.020* | |
| C9 | 0.21170 (15) | 0.32210 (5) | 0.18045 (12) | 0.0166 (2) | |
| C12 | 0.25614 (16) | 0.44545 (5) | 0.13706 (12) | 0.0195 (3) | |
| H12 | 0.3302 | 0.4254 | 0.0898 | 0.023* | |
| C11 | 0.18971 (15) | 0.42177 (5) | 0.24354 (12) | 0.0163 (2) | |
| C8 | 0.28161 (15) | 0.28284 (5) | 0.38281 (11) | 0.0156 (2) | |
| H8 | 0.1925 | 0.2662 | 0.4304 | 0.019* | |
| C10 | 0.22884 (15) | 0.36535 (5) | 0.28033 (12) | 0.0159 (2) | |
| C4 | 0.37925 (16) | 0.42599 (5) | 0.75857 (12) | 0.0196 (3) | |
| C13 | 0.21580 (17) | 0.49790 (5) | 0.09903 (13) | 0.0221 (3) | |
| H13 | 0.2616 | 0.5132 | 0.0260 | 0.027* | |
| C16 | 0.08092 (15) | 0.45302 (5) | 0.30855 (12) | 0.0171 (2) | |
| C19 | 0.70069 (15) | 0.20563 (5) | 0.38884 (12) | 0.0178 (3) | |
| C21 | 0.68968 (18) | 0.16575 (6) | 0.50104 (13) | 0.0257 (3) | |
| H21A | 0.6657 | 0.1851 | 0.5802 | 0.038* | |
| H21B | 0.7967 | 0.1466 | 0.5194 | 0.038* | |
| H21C | 0.5996 | 0.1399 | 0.4755 | 0.038* | |
| C15 | 0.04164 (16) | 0.50550 (5) | 0.27394 (13) | 0.0210 (3) | |
| H15 | −0.0303 | 0.5260 | 0.3222 | 0.025* | |
| C20 | 0.83339 (17) | 0.24854 (6) | 0.42715 (15) | 0.0275 (3) | |
| H20A | 0.8465 | 0.2711 | 0.3505 | 0.041* | |
| H20B | 0.9407 | 0.2312 | 0.4576 | 0.041* | |
| H20C | 0.7981 | 0.2708 | 0.4980 | 0.041* | |
| C14 | 0.10909 (17) | 0.52781 (5) | 0.16737 (13) | 0.0231 (3) | |
| H14 | 0.0820 | 0.5637 | 0.1413 | 0.028* | |
| C17 | −0.14429 (17) | 0.41192 (6) | 0.39516 (14) | 0.0269 (3) | |
| C22 | 0.74529 (18) | 0.17542 (6) | 0.26798 (13) | 0.0257 (3) | |
| H22A | 0.6615 | 0.1474 | 0.2442 | 0.039* | |
| H22B | 0.8564 | 0.1590 | 0.2878 | 0.039* | |
| H22C | 0.7467 | 0.2005 | 0.1942 | 0.039* | |
| H1 | 0.496 (2) | 0.2324 (6) | 0.2709 (17) | 0.025 (4)* |