| x | y | z | Uiso*/Ueq | ||
| C1 | 0.3709 (2) | 0.54820 (11) | 0.4918 (4) | 0.0256 (7) | |
| C2 | 0.3378 (2) | 0.57953 (11) | 0.5794 (4) | 0.0295 (8) | |
| C3 | 0.3110 (2) | 0.60671 (12) | 0.6491 (4) | 0.0311 (8) | |
| C4 | 0.2823 (2) | 0.63943 (13) | 0.7355 (4) | 0.0370 (9) | |
| H2 | 0.320708 | 0.652558 | 0.796514 | 0.044* | |
| C5 | 0.2031 (3) | 0.63654 (17) | 0.7896 (5) | 0.0516 (12) | |
| H4 | 0.171514 | 0.611617 | 0.761998 | 0.062* | |
| H3 | 0.194600 | 0.646416 | 0.881537 | 0.062* | |
| C6 | 0.2208 (3) | 0.66945 (15) | 0.6897 (5) | 0.0506 (12) | |
| H5 | 0.223392 | 0.699970 | 0.718986 | 0.061* | |
| H6 | 0.200305 | 0.665170 | 0.599444 | 0.061* | |
| C7 | 0.4920 (2) | 0.58015 (12) | 0.5319 (4) | 0.0309 (8) | |
| H7 | 0.462208 | 0.593479 | 0.605717 | 0.037* | |
| C8 | 0.5106 (3) | 0.61521 (13) | 0.4324 (6) | 0.0506 (12) | |
| H8 | 0.463312 | 0.628650 | 0.401441 | 0.076* | |
| H9 | 0.537663 | 0.602488 | 0.357185 | 0.076* | |
| H10 | 0.542756 | 0.637176 | 0.474331 | 0.076* | |
| C9 | 0.5635 (2) | 0.56028 (15) | 0.5897 (6) | 0.0531 (13) | |
| H11 | 0.549567 | 0.536538 | 0.649137 | 0.080* | |
| H12 | 0.591635 | 0.582334 | 0.639198 | 0.080* | |
| H13 | 0.595472 | 0.549128 | 0.517965 | 0.080* | |
| C10 | 0.24171 (19) | 0.51490 (12) | 0.4677 (4) | 0.0313 (8) | |
| H14 | 0.232841 | 0.527648 | 0.557256 | 0.038* | |
| C11 | 0.1912 (3) | 0.5375 (2) | 0.3711 (7) | 0.0717 (17) | |
| H15 | 0.204279 | 0.568265 | 0.368259 | 0.108* | |
| H16 | 0.137983 | 0.534183 | 0.398571 | 0.108* | |
| H17 | 0.198034 | 0.524779 | 0.283094 | 0.108* | |
| C12 | 0.2255 (3) | 0.46742 (15) | 0.4745 (7) | 0.0597 (14) | |
| H18 | 0.261781 | 0.453556 | 0.534649 | 0.090* | |
| H19 | 0.230443 | 0.454738 | 0.386081 | 0.090* | |
| H20 | 0.173590 | 0.462874 | 0.507208 | 0.090* | |
| Cl | 0.41255 (5) | 0.47033 (3) | 0.20952 (10) | 0.0389 (3) | |
| N1 | 0.44457 (15) | 0.54633 (9) | 0.4699 (3) | 0.0251 (6) | |
| N2 | 0.32222 (17) | 0.52105 (11) | 0.4330 (4) | 0.0323 (7) | |
| H1 | 0.341 (2) | 0.5058 (13) | 0.369 (4) | 0.039* | |
| Fe | 0.500000 | 0.500000 | 0.35458 (7) | 0.02332 (17) |