| x | y | z | Uiso*/Ueq | ||
| Co1 | 0.086901 (14) | 0.76169 (4) | 0.397792 (12) | 0.02243 (8) | |
| Co1' | 0.378670 (14) | 0.24118 (4) | 0.376673 (12) | 0.02283 (8) | |
| Cl1 | 0.18662 (3) | 0.89958 (10) | 0.40924 (3) | 0.04223 (16) | |
| Cl1' | 0.28589 (3) | 0.41206 (9) | 0.36007 (3) | 0.04156 (16) | |
| Cl2 | 0.03854 (4) | 1.27863 (9) | 0.47345 (3) | 0.04187 (16) | |
| Cl2' | 0.44225 (3) | −0.22621 (9) | 0.47024 (3) | 0.03979 (16) | |
| Cl3 | 0.07194 (4) | 1.07730 (10) | 0.24584 (3) | 0.04584 (17) | |
| Cl3' | 0.40208 (4) | 0.54666 (10) | 0.23461 (3) | 0.04853 (18) | |
| O1 | 0.46177 (15) | −0.0796 (4) | 0.28551 (13) | 0.0771 (8) | |
| H1W | 0.4962 (16) | −0.050 (6) | 0.2760 (17) | 0.091 (15)* | |
| H2W | 0.453 (2) | −0.189 (3) | 0.2743 (17) | 0.090 (14)* | |
| N1 | 0.04245 (11) | 0.9940 (3) | 0.37372 (10) | 0.0301 (5) | |
| H1A | 0.0583 (14) | 1.045 (4) | 0.3509 (12) | 0.040 (8)* | |
| H1B | 0.0506 (12) | 1.073 (4) | 0.4018 (11) | 0.030 (7)* | |
| N1' | 0.42817 (10) | 0.4624 (3) | 0.36963 (10) | 0.0285 (4) | |
| H1C | 0.4186 (17) | 0.486 (5) | 0.3355 (15) | 0.066 (11)* | |
| H1D | 0.4160 (13) | 0.558 (4) | 0.3874 (11) | 0.033 (7)* | |
| C2 | −0.02989 (13) | 0.9642 (4) | 0.34926 (11) | 0.0372 (6) | |
| H2A | −0.0396 | 0.9255 | 0.3097 | 0.045* | |
| H2B | −0.0541 | 1.0774 | 0.3508 | 0.045* | |
| C2' | 0.50016 (12) | 0.4304 (4) | 0.39128 (12) | 0.0399 (6) | |
| H2C | 0.5148 | 0.4459 | 0.4324 | 0.048* | |
| H2D | 0.5241 | 0.5175 | 0.3743 | 0.048* | |
| C3 | −0.04994 (12) | 0.8175 (4) | 0.38393 (11) | 0.0385 (6) | |
| H3A | −0.0485 | 0.8648 | 0.4214 | 0.046* | |
| H3B | −0.0949 | 0.7759 | 0.3653 | 0.046* | |
| C3' | 0.51319 (13) | 0.2377 (4) | 0.37573 (13) | 0.0402 (6) | |
| H3C | 0.5089 | 0.2299 | 0.3352 | 0.048* | |
| H3D | 0.5580 | 0.2007 | 0.3966 | 0.048* | |
| N4 | −0.00203 (10) | 0.6626 (3) | 0.38910 (10) | 0.0293 (4) | |
| H4A | −0.0026 (13) | 0.589 (4) | 0.4168 (12) | 0.039 (8)* | |
| H4B | −0.0154 (14) | 0.589 (4) | 0.3567 (13) | 0.044 (8)* | |
| N4' | 0.46398 (10) | 0.1153 (3) | 0.39043 (10) | 0.0300 (5) | |
| H4C | 0.4779 (15) | 0.075 (4) | 0.4248 (13) | 0.049 (9)* | |
| H4D | 0.4624 (13) | 0.019 (4) | 0.3731 (11) | 0.032 (8)* | |
| N5 | 0.12897 (11) | 0.5183 (3) | 0.41295 (9) | 0.0296 (4) | |
| H5A | 0.1141 (13) | 0.451 (4) | 0.4369 (11) | 0.037 (8)* | |
| H5B | 0.1737 (15) | 0.547 (4) | 0.4276 (11) | 0.040 (8)* | |
| N5' | 0.32999 (11) | 0.0116 (3) | 0.37956 (9) | 0.0287 (4) | |
| H5C | 0.2923 (14) | 0.045 (4) | 0.3883 (11) | 0.036 (7)* | |
| H5D | 0.3548 (15) | −0.055 (4) | 0.4060 (13) | 0.044 (9)* | |
| C6 | 0.11746 (13) | 0.4154 (3) | 0.35841 (11) | 0.0329 (5) | |
| H6A | 0.0732 | 0.3620 | 0.3474 | 0.039* | |
| H6B | 0.1498 | 0.3169 | 0.3623 | 0.039* | |
| C6' | 0.31418 (14) | −0.0861 (4) | 0.32408 (11) | 0.0398 (6) | |
| H6C | 0.2753 | −0.1641 | 0.3195 | 0.048* | |
| H6D | 0.3514 | −0.1631 | 0.3220 | 0.048* | |
| C7 | 0.12481 (13) | 0.5530 (3) | 0.31469 (11) | 0.0333 (5) | |
| H7A | 0.1707 | 0.5940 | 0.3229 | 0.040* | |
| H7B | 0.1116 | 0.4987 | 0.2769 | 0.040* | |
| C7' | 0.30080 (14) | 0.0588 (4) | 0.27837 (11) | 0.0431 (7) | |
| H7C | 0.2975 | 0.0036 | 0.2415 | 0.052* | |
| H7D | 0.2596 | 0.1232 | 0.2763 | 0.052* | |
| N8 | 0.08093 (11) | 0.7084 (3) | 0.31812 (9) | 0.0278 (4) | |
| H8A | 0.0920 (15) | 0.810 (5) | 0.3010 (13) | 0.055 (9)* | |
| H8B | 0.0437 (14) | 0.683 (4) | 0.3021 (12) | 0.037 (8)* | |
| N8' | 0.35805 (12) | 0.1872 (3) | 0.29494 (9) | 0.0331 (5) | |
| H8C | 0.3901 (16) | 0.134 (4) | 0.2844 (13) | 0.051 (9)* | |
| H8D | 0.3526 (15) | 0.293 (4) | 0.2772 (13) | 0.051 (9)* | |
| N9 | 0.09587 (11) | 0.8161 (3) | 0.47994 (8) | 0.0305 (5) | |
| H9A | 0.0589 (18) | 0.808 (5) | 0.4869 (14) | 0.068 (11)* | |
| H9B | 0.1073 (15) | 0.934 (4) | 0.4830 (12) | 0.048 (9)* | |
| N9' | 0.39414 (11) | 0.2930 (3) | 0.45935 (9) | 0.0301 (5) | |
| H9C | 0.4328 (15) | 0.255 (4) | 0.4767 (12) | 0.038 (8)* | |
| H9D | 0.3938 (12) | 0.410 (4) | 0.4623 (10) | 0.024 (7)* | |
| C10 | 0.14694 (15) | 0.7113 (4) | 0.52328 (11) | 0.0466 (7) | |
| H10A | 0.1869 | 0.7033 | 0.5107 | 0.056* | |
| H10B | 0.1307 | 0.5866 | 0.5250 | 0.056* | |
| C10' | 0.34564 (14) | 0.2178 (4) | 0.48815 (11) | 0.0390 (6) | |
| H10C | 0.3585 | 0.0928 | 0.5008 | 0.047* | |
| H10D | 0.3018 | 0.2127 | 0.4609 | 0.047* | |
| C11 | 0.16542 (13) | 0.7919 (4) | 0.58258 (11) | 0.0370 (6) | |
| C11' | 0.34216 (12) | 0.3326 (4) | 0.53849 (11) | 0.0350 (6) | |
| C12 | 0.15612 (14) | 0.6896 (5) | 0.62752 (12) | 0.0482 (7) | |
| H12 | 0.1346 | 0.5760 | 0.6204 | 0.058* | |
| C12' | 0.35761 (15) | 0.2587 (4) | 0.59266 (12) | 0.0464 (7) | |
| H12' | 0.3706 | 0.1358 | 0.5986 | 0.056* | |
| C13 | 0.17863 (16) | 0.7549 (6) | 0.68334 (13) | 0.0595 (10) | |
| H13 | 0.1722 | 0.6855 | 0.7134 | 0.071* | |
| C13' | 0.35379 (18) | 0.3676 (6) | 0.63837 (13) | 0.0624 (10) | |
| H13' | 0.3640 | 0.3167 | 0.6748 | 0.075* | |
| C14 | 0.20967 (15) | 0.9192 (6) | 0.69345 (14) | 0.0643 (10) | |
| H14 | 0.2252 | 0.9620 | 0.7307 | 0.077* | |
| C14' | 0.33530 (17) | 0.5479 (6) | 0.63053 (15) | 0.0631 (10) | |
| H14' | 0.3332 | 0.6201 | 0.6615 | 0.076* | |
| C15 | 0.21876 (15) | 1.0241 (5) | 0.64982 (15) | 0.0619 (9) | |
| H15 | 0.2400 | 1.1378 | 0.6575 | 0.074* | |
| C15' | 0.31972 (14) | 0.6229 (5) | 0.57686 (15) | 0.0548 (8) | |
| H15' | 0.3071 | 0.7462 | 0.5714 | 0.066* | |
| C16 | 0.19618 (15) | 0.9606 (4) | 0.59400 (13) | 0.0487 (7) | |
| H16 | 0.2019 | 1.0326 | 0.5642 | 0.058* | |
| C16' | 0.32269 (13) | 0.5152 (4) | 0.53083 (13) | 0.0436 (7) | |
| H16' | 0.3115 | 0.5662 | 0.4944 | 0.052* |