| x | y | z | Uiso*/Ueq | ||
| N1 | 0.50000 | 0.1866 (2) | 0.25000 | 0.0244 (5) | |
| N2 | 0.48606 (8) | 0.18336 (19) | 0.12847 (8) | 0.0326 (4) | |
| N3 | 0.48592 (8) | −0.07579 (17) | 0.18444 (7) | 0.0342 (4) | |
| N4 | 0.50000 | −0.3280 (3) | 0.25000 | 0.0501 (8) | |
| C2 | 0.49100 (8) | 0.09524 (18) | 0.18883 (7) | 0.0248 (4) | |
| C4 | 0.50000 | −0.1589 (3) | 0.25000 | 0.0300 (6) | |
| F5A | 0.32327 (5) | 0.12206 (14) | 0.26116 (5) | 0.0420 (3) | |
| O2A | 0.06416 (6) | 0.34719 (15) | 0.03132 (6) | 0.0326 (3) | |
| N1A | 0.11896 (8) | 0.17904 (17) | 0.13300 (7) | 0.0315 (4) | |
| N3A | 0.19980 (7) | 0.34775 (15) | 0.09362 (7) | 0.0252 (3) | |
| N4A | 0.33640 (8) | 0.35220 (17) | 0.16222 (8) | 0.0299 (4) | |
| C2A | 0.12590 (8) | 0.29396 (19) | 0.08380 (8) | 0.0253 (4) | |
| C4A | 0.26467 (8) | 0.29295 (18) | 0.15183 (8) | 0.0243 (4) | |
| C5A | 0.25656 (9) | 0.17587 (19) | 0.20310 (8) | 0.0286 (4) | |
| C6A | 0.18349 (9) | 0.1215 (2) | 0.19258 (9) | 0.0332 (5) | |
| F5B | 0.21480 (6) | 0.72438 (14) | −0.15032 (5) | 0.0419 (3) | |
| O2B | 0.46711 (6) | 0.54980 (13) | 0.09792 (6) | 0.0280 (3) | |
| N1B | 0.41539 (7) | 0.70320 (16) | −0.00875 (7) | 0.0278 (3) | |
| N3B | 0.33298 (7) | 0.53026 (15) | 0.02705 (7) | 0.0261 (3) | |
| N4B | 0.19773 (8) | 0.51382 (18) | −0.04738 (8) | 0.0328 (4) | |
| C2B | 0.40666 (8) | 0.59203 (17) | 0.04058 (8) | 0.0240 (4) | |
| C4B | 0.26965 (9) | 0.57389 (18) | −0.03540 (8) | 0.0259 (4) | |
| C5B | 0.27992 (9) | 0.68402 (19) | −0.08772 (8) | 0.0285 (4) | |
| C6B | 0.35239 (9) | 0.74902 (19) | −0.07308 (8) | 0.0298 (4) | |
| H2A | 0.4807 (12) | 0.294 (3) | 0.1263 (11) | 0.037 (5)* | |
| H2B | 0.4701 (12) | 0.135 (3) | 0.0868 (12) | 0.042 (5)* | |
| H4A | 0.5134 (13) | −0.381 (3) | 0.2935 (11) | 0.048 (6)* | |
| H4A1 | 0.3799 (13) | 0.308 (3) | 0.1947 (11) | 0.040 (5)* | |
| H1A | 0.07100 | 0.14180 | 0.12550 | 0.0380* | |
| H4A2 | 0.3380 (13) | 0.418 (3) | 0.1253 (13) | 0.049 (6)* | |
| H6A | 0.17710 | 0.04390 | 0.22640 | 0.0400* | |
| H1B | 0.46300 | 0.74610 | 0.00150 | 0.0330* | |
| H4B1 | 0.1965 (13) | 0.453 (3) | −0.0107 (12) | 0.047 (6)* | |
| H4B2 | 0.1569 (13) | 0.543 (3) | −0.0874 (13) | 0.045 (6)* | |
| H6B | 0.35960 | 0.82540 | −0.10690 | 0.0360* |