| x | y | z | Uiso*/Ueq | ||
| C1 | 0.2274 (2) | 0.95885 (14) | 0.02892 (11) | 0.0367 (3) | |
| C2 | 0.3108 (3) | 1.01753 (16) | 0.09821 (13) | 0.0462 (4) | |
| H2 | 0.3097 | 0.9909 | 0.1494 | 0.055* | |
| C3 | 0.3929 (3) | 1.11314 (18) | 0.09004 (15) | 0.0546 (5) | |
| H3 | 0.4477 | 1.1515 | 0.1359 | 0.066* | |
| C4 | 0.3959 (3) | 1.15461 (17) | 0.01308 (17) | 0.0571 (6) | |
| H4 | 0.4536 | 1.2196 | 0.0086 | 0.069* | |
| C5 | 0.3157 (3) | 1.10094 (17) | −0.05409 (15) | 0.0520 (5) | |
| H5 | 0.3174 | 1.1297 | −0.1046 | 0.062* | |
| C6 | 0.2289 (2) | 1.00112 (15) | −0.04852 (12) | 0.0417 (4) | |
| C7 | 0.1447 (3) | 0.94060 (17) | −0.11614 (12) | 0.0475 (4) | |
| H7 | 0.1447 | 0.9656 | −0.1678 | 0.057* | |
| C8 | 0.0630 (3) | 0.84538 (16) | −0.10617 (11) | 0.0438 (4) | |
| H8 | 0.0069 | 0.8052 | −0.1508 | 0.053* | |
| C9 | 0.0647 (2) | 0.80865 (14) | −0.02736 (10) | 0.0352 (3) | |
| C10 | −0.0289 (2) | 0.70846 (13) | −0.01190 (10) | 0.0352 (3) | |
| C11 | −0.1412 (3) | 0.65279 (15) | −0.07475 (11) | 0.0426 (4) | |
| H11 | −0.1539 | 0.6755 | −0.1280 | 0.051* | |
| C12 | −0.2310 (2) | 0.56528 (16) | −0.05670 (12) | 0.0459 (4) | |
| H12 | −0.3060 | 0.5280 | −0.0977 | 0.055* | |
| C13 | −0.2108 (2) | 0.53109 (15) | 0.02390 (12) | 0.0423 (4) | |
| C14 | −0.2993 (3) | 0.44022 (17) | 0.04699 (16) | 0.0550 (5) | |
| H14 | −0.3764 | 0.4011 | 0.0080 | 0.066* | |
| C15 | −0.2720 (3) | 0.4098 (2) | 0.12585 (17) | 0.0637 (6) | |
| H15 | −0.3316 | 0.3506 | 0.1404 | 0.076* | |
| C16 | −0.1546 (4) | 0.4673 (2) | 0.18538 (16) | 0.0652 (6) | |
| H16 | −0.1362 | 0.4450 | 0.2390 | 0.078* | |
| C17 | −0.0666 (3) | 0.55570 (18) | 0.16561 (13) | 0.0544 (5) | |
| H17 | 0.0105 | 0.5933 | 0.2056 | 0.065* | |
| C18 | −0.0937 (2) | 0.58938 (15) | 0.08446 (11) | 0.0398 (4) | |
| N1 | 0.14684 (19) | 0.86245 (11) | 0.03785 (8) | 0.0349 (3) | |
| N2 | −0.00420 (19) | 0.67763 (12) | 0.06478 (8) | 0.0361 (3) | |
| Fe1 | 0.17508 (4) | 0.77276 (2) | 0.145770 (14) | 0.04109 (9) | |
| Cl1 | 0.43989 (8) | 0.70190 (6) | 0.17323 (4) | 0.06732 (17) | |
| Cl2 | 0.05960 (9) | 0.84372 (5) | 0.24216 (3) | 0.06434 (17) |