| x | y | z | Uiso*/Ueq | ||
| C1 | 0.6805 (9) | 0.4904 (8) | 0.1498 (7) | 0.065 (2) | |
| H1A | 0.6238 | 0.5560 | 0.1595 | 0.077* | |
| H1B | 0.7749 | 0.4868 | 0.1960 | 0.077* | |
| H1C | 0.6186 | 0.4258 | 0.1547 | 0.077* | |
| C2 | 0.7174 (7) | 0.4943 (6) | 0.0569 (5) | 0.0493 (16) | |
| C3 | 0.6678 (9) | 0.4111 (7) | −0.0091 (6) | 0.061 (2) | |
| H3 | 0.6079 | 0.3520 | 0.0042 | 0.073* | |
| C4 | 0.7097 (10) | 0.4188 (7) | −0.0941 (7) | 0.069 (2) | |
| H4 | 0.6773 | 0.3644 | −0.1388 | 0.083* | |
| C5 | 0.7983 (9) | 0.5055 (7) | −0.1137 (6) | 0.060 (2) | |
| H5 | 0.8272 | 0.5100 | −0.1710 | 0.072* | |
| C6 | 0.8444 (7) | 0.5869 (6) | −0.0461 (5) | 0.0478 (15) | |
| C7 | 0.9441 (7) | 0.6807 (6) | −0.0608 (4) | 0.0445 (14) | |
| C8 | 0.9964 (10) | 0.6955 (9) | −0.1438 (6) | 0.066 (2) | |
| H8 | 0.9628 | 0.6477 | −0.1936 | 0.079* | |
| C9 | 1.0961 (13) | 0.7794 (10) | −0.1518 (8) | 0.080 (3) | |
| H9 | 1.1294 | 0.7900 | −0.2073 | 0.096* | |
| C10 | 1.1474 (10) | 0.8489 (8) | −0.0772 (8) | 0.074 (3) | |
| H10 | 1.2190 | 0.9046 | −0.0812 | 0.089* | |
| C11 | 1.0915 (9) | 0.8353 (7) | 0.0045 (7) | 0.0592 (19) | |
| C12 | 1.1391 (11) | 0.9092 (8) | 0.0862 (8) | 0.079 (3) | |
| H12A | 1.1882 | 0.8659 | 0.1389 | 0.094* | |
| H12B | 1.0493 | 0.9456 | 0.0998 | 0.094* | |
| H12C | 1.2106 | 0.9640 | 0.0728 | 0.094* | |
| N1 | 0.8032 (6) | 0.5792 (4) | 0.0366 (4) | 0.0399 (11) | |
| N2 | 0.9903 (6) | 0.7526 (5) | 0.0104 (4) | 0.0452 (12) | |
| I1 | 1.05284 (6) | 0.68838 (5) | 0.30203 (4) | 0.06506 (16) | |
| I2 | 0.61128 (6) | 0.85868 (4) | 0.09788 (4) | 0.05659 (14) | |
| Hg1 | 0.86805 (3) | 0.73253 (2) | 0.139654 (19) | 0.04718 (9) |