| x | y | z | Uiso*/Ueq | ||
| Au1 | 0.12963 (2) | 0.57480 (2) | 0.30094 (2) | 0.01413 (4) | |
| Cl1 | −0.00345 (7) | 0.73055 (10) | 0.33360 (4) | 0.02595 (19) | |
| Cl2 | 0.02152 (7) | 0.57500 (10) | 0.19040 (4) | 0.02372 (18) | |
| Cl3 | 0.25817 (7) | 0.40513 (9) | 0.27059 (4) | 0.02354 (18) | |
| Cl4 | 0.24188 (7) | 0.58758 (9) | 0.40983 (4) | 0.02000 (17) | |
| Cl5 | 0.51690 (7) | 0.73443 (9) | 0.50633 (4) | 0.02119 (17) | |
| N11 | 0.6828 (3) | 1.0179 (3) | 0.52815 (17) | 0.0249 (7) | |
| H01 | 0.635 (3) | 0.937 (3) | 0.520 (2) | 0.040 (6)* | |
| H02 | 0.636 (3) | 1.096 (3) | 0.531 (2) | 0.040 (6)* | |
| C12 | 0.7612 (3) | 0.9856 (4) | 0.59581 (18) | 0.0252 (8) | |
| H12A | 0.715745 | 0.969530 | 0.631218 | 0.030* | |
| H12B | 0.813085 | 1.075855 | 0.609923 | 0.030* | |
| C13 | 0.8313 (3) | 0.8411 (4) | 0.59031 (17) | 0.0222 (8) | |
| H13A | 0.779165 | 0.749955 | 0.579664 | 0.027* | |
| H13B | 0.884969 | 0.821518 | 0.635221 | 0.027* | |
| C14 | 0.8999 (3) | 0.8573 (4) | 0.53461 (18) | 0.0218 (7) | |
| H14 | 0.955107 | 0.946081 | 0.547316 | 0.026* | |
| C15 | 0.8171 (3) | 0.8967 (4) | 0.46645 (17) | 0.0234 (8) | |
| H15A | 0.861708 | 0.914951 | 0.430811 | 0.028* | |
| H15B | 0.765487 | 0.806449 | 0.451607 | 0.028* | |
| C16 | 0.7453 (3) | 1.0391 (4) | 0.47174 (19) | 0.0265 (8) | |
| H16A | 0.795594 | 1.132348 | 0.481286 | 0.032* | |
| H16B | 0.689271 | 1.056020 | 0.427467 | 0.032* | |
| C17 | 0.9689 (3) | 0.7088 (4) | 0.5285 (2) | 0.0383 (10) | |
| H17A | 0.915964 | 0.620502 | 0.515775 | 0.057* | |
| H17B | 1.021796 | 0.687146 | 0.572749 | 0.057* | |
| H17C | 1.012957 | 0.723801 | 0.492892 | 0.057* | |
| N21 | 0.5144 (3) | 0.5186 (3) | 0.37818 (15) | 0.0209 (6) | |
| H03 | 0.478 (3) | 0.436 (3) | 0.3564 (19) | 0.040 (6)* | |
| H04 | 0.488 (3) | 0.539 (4) | 0.4156 (15) | 0.040 (6)* | |
| C22 | 0.6383 (3) | 0.4730 (4) | 0.39781 (19) | 0.0249 (8) | |
| H22A | 0.646442 | 0.374722 | 0.424704 | 0.030* | |
| H22B | 0.682588 | 0.555456 | 0.427249 | 0.030* | |
| C23 | 0.6862 (3) | 0.4506 (4) | 0.3344 (2) | 0.0286 (8) | |
| H23A | 0.648522 | 0.358872 | 0.308443 | 0.034* | |
| H23B | 0.769593 | 0.427975 | 0.348859 | 0.034* | |
| C24 | 0.6685 (3) | 0.5933 (4) | 0.28683 (18) | 0.0251 (8) | |
| H24 | 0.713218 | 0.682951 | 0.311747 | 0.030* | |
| C25 | 0.5407 (3) | 0.6361 (4) | 0.26959 (17) | 0.0239 (8) | |
| H25A | 0.529406 | 0.732463 | 0.241350 | 0.029* | |
| H25B | 0.496473 | 0.551134 | 0.241838 | 0.029* | |
| C26 | 0.4947 (3) | 0.6617 (4) | 0.33334 (18) | 0.0234 (8) | |
| H26A | 0.533984 | 0.752402 | 0.359341 | 0.028* | |
| H26B | 0.411326 | 0.684907 | 0.320002 | 0.028* | |
| C27 | 0.7111 (4) | 0.5607 (5) | 0.2217 (2) | 0.0366 (10) | |
| H27A | 0.671625 | 0.468478 | 0.198415 | 0.055* | |
| H27B | 0.794261 | 0.541498 | 0.233775 | 0.055* | |
| H27C | 0.694875 | 0.651169 | 0.190796 | 0.055* |