| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.01542 (4) | 0.11097 (4) | 0.64700 (3) | 0.02403 (11) | |
| F1 | 0.56045 (14) | −0.35098 (11) | 1.02878 (8) | 0.0367 (2) | |
| O18 | 0.90723 (15) | 0.80467 (12) | 0.61002 (9) | 0.0241 (2) | |
| N4 | 0.37156 (15) | 0.27422 (14) | 0.62115 (9) | 0.0190 (2) | |
| N1 | 0.14182 (17) | 0.49767 (15) | 0.65794 (10) | 0.0215 (2) | |
| C8A | 0.26290 (18) | 0.42655 (16) | 0.57537 (11) | 0.0196 (3) | |
| C11 | 0.37885 (19) | 0.08741 (17) | 0.81151 (11) | 0.0210 (3) | |
| C5 | 0.51012 (19) | 0.17210 (16) | 0.55569 (12) | 0.0214 (3) | |
| H5 | 0.586532 | 0.067821 | 0.587952 | 0.026* | |
| C12 | 0.5714 (2) | 0.03302 (17) | 0.81846 (11) | 0.0233 (3) | |
| H12 | 0.660070 | 0.098082 | 0.773040 | 0.028* | |
| C3 | 0.30886 (19) | 0.24618 (17) | 0.73582 (11) | 0.0208 (3) | |
| C7 | 0.4192 (2) | 0.37812 (17) | 0.39448 (11) | 0.0228 (3) | |
| C2 | 0.16899 (19) | 0.38788 (17) | 0.75689 (11) | 0.0217 (3) | |
| C8 | 0.28524 (19) | 0.48118 (17) | 0.46032 (11) | 0.0215 (3) | |
| H8 | 0.209704 | 0.586666 | 0.428855 | 0.026* | |
| C14 | 0.5015 (2) | −0.20644 (18) | 0.95627 (12) | 0.0267 (3) | |
| C16 | 0.2482 (2) | −0.00887 (19) | 0.87709 (12) | 0.0271 (3) | |
| H16 | 0.117247 | 0.027457 | 0.871462 | 0.032* | |
| C6 | 0.5351 (2) | 0.22342 (17) | 0.44449 (12) | 0.0232 (3) | |
| H6 | 0.631903 | 0.154967 | 0.398747 | 0.028* | |
| C13 | 0.6343 (2) | −0.11584 (18) | 0.89146 (12) | 0.0256 (3) | |
| H13 | 0.765513 | −0.154250 | 0.896619 | 0.031* | |
| C17 | 0.4406 (2) | 0.4222 (2) | 0.27152 (12) | 0.0295 (3) | |
| H17A | 0.374708 | 0.355153 | 0.250243 | 0.044* | |
| H17B | 0.577414 | 0.396555 | 0.235805 | 0.044* | |
| H17C | 0.383705 | 0.543651 | 0.248116 | 0.044* | |
| C15 | 0.3103 (2) | −0.1578 (2) | 0.95051 (12) | 0.0303 (3) | |
| H15 | 0.223073 | −0.224471 | 0.995677 | 0.036* | |
| C9 | 0.0719 (2) | 0.4320 (2) | 0.86403 (12) | 0.0305 (3) | |
| H9 | 0.092957 | 0.349329 | 0.929217 | 0.037* | |
| H18A | 0.937 (3) | 0.887 (3) | 0.6243 (19) | 0.046 (6)* | |
| H18B | 0.926 (3) | 0.830 (3) | 0.538 (2) | 0.045 (6)* | |
| H1 | 0.059 (3) | 0.602 (3) | 0.6466 (17) | 0.042 (5)* | |
| O10 | −0.0336 (2) | 0.56891 (18) | 0.87279 (11) | 0.0572 (4) |