| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| F1 | 0.47574 (6) | 0.5830 (2) | 0.79642 (10) | 0.0251 (3) | |
| F2 | 0.27560 (6) | 0.58327 (19) | 0.39551 (9) | 0.0214 (3) | |
| N1 | 0.57949 (12) | 0.750000 | 0.83332 (18) | 0.0181 (6) | |
| N2 | 0.54122 (11) | 0.750000 | 0.66808 (19) | 0.0152 (5) | |
| N3 | 0.37529 (11) | 0.750000 | 0.33323 (18) | 0.0146 (5) | |
| N4 | 0.27854 (11) | 0.750000 | 0.2358 (2) | 0.0167 (6) | |
| C1 | 0.63149 (14) | 0.750000 | 0.7670 (2) | 0.0175 (6) | |
| C2 | 0.60426 (15) | 0.750000 | 0.9262 (2) | 0.0196 (7) | |
| C3 | 0.67356 (15) | 0.750000 | 0.9190 (2) | 0.0215 (7) | |
| H3 | 0.702742 | 0.750000 | 0.972227 | 0.026* | |
| C4 | 0.69141 (14) | 0.750000 | 0.8194 (2) | 0.0183 (6) | |
| C5 | 0.56119 (16) | 0.750000 | 1.0158 (2) | 0.0256 (7) | |
| H5A | 0.550754 | 0.617060 | 1.033709 | 0.038* | 0.5 |
| H5B | 0.521163 | 0.820249 | 1.001678 | 0.038* | 0.5 |
| H5C | 0.583911 | 0.812692 | 1.069602 | 0.038* | 0.5 |
| C6 | 0.76010 (14) | 0.750000 | 0.7777 (3) | 0.0223 (7) | |
| H6A | 0.788406 | 0.827009 | 0.819538 | 0.034* | 0.5 |
| H6B | 0.759521 | 0.805418 | 0.712325 | 0.034* | 0.5 |
| H6C | 0.776318 | 0.617573 | 0.774672 | 0.034* | 0.5 |
| C7 | 0.60731 (14) | 0.750000 | 0.6711 (2) | 0.0174 (6) | |
| H7 | 0.633991 | 0.750000 | 0.615007 | 0.021* | |
| C8 | 0.50243 (14) | 0.750000 | 0.5815 (2) | 0.0153 (6) | |
| C9 | 0.43380 (14) | 0.750000 | 0.5922 (2) | 0.0190 (7) | |
| H9 | 0.415253 | 0.750000 | 0.655206 | 0.023* | |
| C10 | 0.39326 (14) | 0.750000 | 0.5099 (2) | 0.0212 (7) | |
| H10 | 0.347688 | 0.750000 | 0.518466 | 0.025* | |
| C11 | 0.41924 (14) | 0.750000 | 0.4141 (2) | 0.0150 (6) | |
| C12 | 0.48845 (14) | 0.750000 | 0.4035 (2) | 0.0169 (6) | |
| H12 | 0.507081 | 0.750000 | 0.340566 | 0.020* | |
| C13 | 0.52863 (13) | 0.750000 | 0.4856 (2) | 0.0183 (7) | |
| H13 | 0.574212 | 0.750000 | 0.477137 | 0.022* | |
| C14 | 0.39064 (13) | 0.750000 | 0.2381 (2) | 0.0172 (6) | |
| H14 | 0.433769 | 0.750000 | 0.214397 | 0.021* | |
| C15 | 0.33467 (13) | 0.750000 | 0.1766 (2) | 0.0169 (6) | |
| C16 | 0.31589 (16) | 0.750000 | 0.0770 (2) | 0.0199 (7) | |
| C17 | 0.24674 (15) | 0.750000 | 0.0784 (2) | 0.0208 (7) | |
| H17 | 0.219502 | 0.750000 | 0.022896 | 0.025* | |
| C18 | 0.22542 (14) | 0.750000 | 0.1769 (2) | 0.0192 (7) | |
| C19 | 0.35899 (15) | 0.750000 | −0.0125 (2) | 0.0260 (7) | |
| H19A | 0.358113 | 0.622295 | −0.042734 | 0.039* | 0.5 |
| H19B | 0.403441 | 0.781639 | 0.006382 | 0.039* | 0.5 |
| H19C | 0.343184 | 0.846066 | −0.058910 | 0.039* | 0.5 |
| C20 | 0.15647 (15) | 0.750000 | 0.2183 (3) | 0.0276 (8) | |
| H20A | 0.138964 | 0.881066 | 0.216494 | 0.041* | 0.5 |
| H20B | 0.157389 | 0.704099 | 0.285535 | 0.041* | 0.5 |
| H20C | 0.129033 | 0.664835 | 0.179283 | 0.041* | 0.5 |
| B1 | 0.51243 (16) | 0.750000 | 0.7788 (2) | 0.0164 (7) | |
| B2 | 0.29629 (15) | 0.750000 | 0.3467 (3) | 0.0163 (7) |