| x | y | z | Uiso*/Ueq | ||
| Cd1 | 1.0000 | 0.11224 (5) | 0.7500 | 0.0180 (2) | |
| N1 | 0.8425 (4) | 0.4650 (5) | 0.71416 (18) | 0.0327 (10) | |
| H1A | 0.8043 | 0.5387 | 0.6978 | 0.039* | |
| H1B | 0.9243 | 0.4416 | 0.7050 | 0.039* | |
| N2 | 0.8289 (4) | 0.2699 (4) | 0.78205 (17) | 0.0269 (9) | |
| C4 | 0.7391 (6) | 0.1135 (5) | 0.8626 (2) | 0.0360 (12) | |
| O1 | 0.9090 (4) | 0.1297 (4) | 0.65667 (17) | 0.0449 (10) | |
| N3 | 1.1454 (4) | −0.0840 (4) | 0.72898 (18) | 0.0224 (8) | |
| C1 | 0.7732 (6) | 0.3852 (5) | 0.75474 (18) | 0.0235 (10) | |
| C2 | 0.7281 (5) | 0.2249 (5) | 0.81951 (18) | 0.0258 (9) | |
| C3 | 1.1166 (4) | −0.1874 (5) | 0.6876 (2) | 0.0234 (9) | |
| N6 | 0.9069 (5) | 0.1975 (7) | 0.5616 (2) | 0.0516 (13) | |
| N5 | 0.8982 (5) | −0.2271 (6) | 0.6291 (3) | 0.0571 (15) | |
| N4 | 0.7418 (7) | 0.0315 (6) | 0.9000 (2) | 0.0651 (17) | |
| C5 | 0.9921 (5) | −0.2038 (6) | 0.6565 (2) | 0.0308 (11) | |
| C6 | 0.9373 (9) | 0.2022 (10) | 0.6174 (3) | 0.0700 (18) | |
| H6 | 0.9931 | 0.2801 | 0.6272 | 0.084* | |
| C8 | 0.9492 (13) | 0.3011 (17) | 0.5189 (5) | 0.122 (3) | |
| H8A | 0.9115 | 0.3947 | 0.5282 | 0.183* | |
| H8B | 0.9178 | 0.2711 | 0.4811 | 0.183* | |
| H8C | 1.0465 | 0.3073 | 0.5187 | 0.183* | |
| C7 | 0.8193 (12) | 0.0771 (13) | 0.5425 (5) | 0.113 (3) | |
| H7A | 0.8668 | −0.0134 | 0.5472 | 0.169* | |
| H7B | 0.7959 | 0.0902 | 0.5022 | 0.169* | |
| H7C | 0.7381 | 0.0758 | 0.5657 | 0.169* |