| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Co1 | 0.50476 (4) | 0.57650 (2) | 0.75640 (2) | 0.04751 (16) | |
| Cl1 | 0.10093 (14) | 0.50610 (10) | 0.55336 (8) | 0.1022 (5) | |
| O1 | 0.6076 (3) | 0.65694 (14) | 0.76901 (15) | 0.0568 (7) | |
| O2 | 0.5983 (3) | 0.55521 (14) | 0.67367 (15) | 0.0619 (7) | |
| O3 | 0.1244 (5) | 0.5541 (3) | 0.4915 (2) | 0.1324 (18) | |
| O4 | 0.2142 (4) | 0.4859 (3) | 0.5844 (3) | 0.1202 (15) | |
| O5 | 0.0367 (5) | 0.4459 (4) | 0.5318 (4) | 0.175 (3) | |
| O6 | 0.0303 (5) | 0.5444 (3) | 0.6048 (3) | 0.1398 (18) | |
| O7 | 0.6798 (12) | 0.6643 (6) | 0.5737 (6) | 0.153 (4)* | 0.50 |
| H7 | 0.6495 | 0.6359 | 0.6022 | 0.230* | 0.50 |
| O8 | 0.9347 (13) | 0.6770 (6) | 0.5559 (7) | 0.163 (4)* | 0.50 |
| H8C | 0.8572 | 0.6746 | 0.5606 | 0.195* | 0.50 |
| H8D | 0.9657 | 0.6377 | 0.5703 | 0.195* | 0.50 |
| N1 | 0.4061 (3) | 0.59406 (15) | 0.83873 (17) | 0.0460 (7) | |
| N2 | 0.3989 (3) | 0.49659 (15) | 0.74280 (16) | 0.0462 (7) | |
| N3 | 0.6234 (3) | 0.52046 (17) | 0.81394 (17) | 0.0506 (8) | |
| N4 | 0.4010 (4) | 0.63945 (18) | 0.6973 (2) | 0.0601 (9) | |
| C1 | 0.5455 (4) | 0.68095 (18) | 0.8912 (2) | 0.0498 (9) | |
| C2 | 0.6202 (4) | 0.69134 (19) | 0.8297 (2) | 0.0497 (9) | |
| C3 | 0.7149 (4) | 0.7448 (2) | 0.8337 (3) | 0.0571 (10) | |
| H3 | 0.7637 | 0.7540 | 0.7938 | 0.069* | |
| C4 | 0.7341 (4) | 0.7824 (2) | 0.8957 (3) | 0.0607 (11) | |
| H4 | 0.7955 | 0.8171 | 0.8973 | 0.073* | |
| C5 | 0.6637 (4) | 0.7697 (2) | 0.9561 (3) | 0.0632 (11) | |
| H5 | 0.6799 | 0.7947 | 0.9982 | 0.076* | |
| C6 | 0.5700 (4) | 0.7204 (2) | 0.9542 (2) | 0.0578 (10) | |
| H6 | 0.5222 | 0.7129 | 0.9948 | 0.069* | |
| C7 | 0.4382 (4) | 0.63562 (19) | 0.8909 (2) | 0.0477 (9) | |
| H7A | 0.3883 | 0.6364 | 0.9313 | 0.057* | |
| C8 | 0.5417 (3) | 0.4304 (2) | 0.6702 (2) | 0.0482 (8) | |
| C9 | 0.5718 (4) | 0.3609 (2) | 0.6450 (2) | 0.0578 (10) | |
| H9 | 0.5178 | 0.3231 | 0.6536 | 0.069* | |
| C10 | 0.6775 (4) | 0.3479 (2) | 0.6087 (3) | 0.0666 (12) | |
| H10 | 0.6975 | 0.3016 | 0.5941 | 0.080* | |
| C11 | 0.7546 (4) | 0.4046 (3) | 0.5938 (3) | 0.0729 (13) | |
| H11 | 0.8273 | 0.3959 | 0.5692 | 0.087* | |
| C12 | 0.7280 (4) | 0.4727 (3) | 0.6140 (3) | 0.0688 (12) | |
| H12 | 0.7809 | 0.5098 | 0.6013 | 0.083* | |
| C13 | 0.6209 (4) | 0.4882 (2) | 0.6542 (2) | 0.0539 (10) | |
| C14 | 0.4274 (3) | 0.4402 (2) | 0.7069 (2) | 0.0493 (9) | |
| H14 | 0.3701 | 0.4033 | 0.7045 | 0.059* | |
| C15 | 0.2981 (3) | 0.5456 (2) | 0.8473 (2) | 0.0473 (9) | |
| H15 | 0.3202 | 0.5088 | 0.8826 | 0.057* | |
| C16 | 0.2763 (3) | 0.5075 (2) | 0.7757 (2) | 0.0486 (9) | |
| H16 | 0.2305 | 0.5406 | 0.7448 | 0.058* | |
| C17 | 0.1814 (3) | 0.5823 (2) | 0.8738 (2) | 0.0510 (9) | |
| C18 | 0.1280 (4) | 0.6393 (3) | 0.8389 (3) | 0.0713 (12) | |
| H18 | 0.1664 | 0.6588 | 0.7989 | 0.086* | |
| C19 | 0.0192 (4) | 0.6679 (3) | 0.8621 (3) | 0.0758 (13) | |
| H19 | −0.0159 | 0.7057 | 0.8367 | 0.091* | |
| C20 | −0.0378 (4) | 0.6424 (2) | 0.9208 (3) | 0.0686 (12) | |
| H20 | −0.1112 | 0.6629 | 0.9361 | 0.082* | |
| C21 | 0.0128 (4) | 0.5855 (2) | 0.9584 (2) | 0.0649 (11) | |
| H21 | −0.0263 | 0.5672 | 0.9988 | 0.078* | |
| C22 | 0.1243 (4) | 0.5560 (2) | 0.9345 (2) | 0.0536 (9) | |
| H22 | 0.1601 | 0.5183 | 0.9598 | 0.064* | |
| C23 | 0.1990 (4) | 0.4396 (2) | 0.7842 (2) | 0.0571 (10) | |
| C24 | 0.2292 (6) | 0.3877 (3) | 0.8359 (3) | 0.0832 (15) | |
| H24 | 0.2987 | 0.3929 | 0.8644 | 0.100* | |
| C25 | 0.1518 (7) | 0.3278 (3) | 0.8433 (4) | 0.105 (2) | |
| H25 | 0.1708 | 0.2934 | 0.8776 | 0.126* | |
| C26 | 0.0507 (6) | 0.3185 (4) | 0.8023 (4) | 0.1008 (18) | |
| H26 | 0.0012 | 0.2783 | 0.8083 | 0.121* | |
| C27 | 0.0227 (5) | 0.3690 (4) | 0.7522 (4) | 0.1023 (19) | |
| H27 | −0.0467 | 0.3632 | 0.7237 | 0.123* | |
| C28 | 0.0970 (4) | 0.4298 (3) | 0.7429 (3) | 0.0739 (12) | |
| H28 | 0.0765 | 0.4637 | 0.7084 | 0.089* | |
| C29 | 0.5918 (4) | 0.4749 (2) | 0.8660 (3) | 0.0630 (11) | |
| H29 | 0.5086 | 0.4681 | 0.8749 | 0.076* | |
| C30 | 0.6749 (5) | 0.4372 (3) | 0.9074 (3) | 0.0778 (13) | |
| H30 | 0.6486 | 0.4067 | 0.9437 | 0.093* | |
| C31 | 0.7970 (5) | 0.4464 (4) | 0.8932 (4) | 0.0970 (19) | |
| H31 | 0.8562 | 0.4212 | 0.9188 | 0.116* | |
| C32 | 0.8306 (4) | 0.4940 (3) | 0.8399 (4) | 0.0849 (16) | |
| H32 | 0.9133 | 0.5017 | 0.8301 | 0.102* | |
| C33 | 0.7431 (4) | 0.5298 (2) | 0.8013 (3) | 0.0631 (11) | |
| H33 | 0.7675 | 0.5615 | 0.7654 | 0.076* | |
| C34 | 0.3626 (6) | 0.6221 (3) | 0.6330 (3) | 0.0879 (17) | |
| H34 | 0.3810 | 0.5764 | 0.6160 | 0.105* | |
| C35 | 0.2964 (7) | 0.6674 (3) | 0.5888 (4) | 0.114 (3) | |
| H35 | 0.2703 | 0.6521 | 0.5438 | 0.137* | |
| C36 | 0.2701 (7) | 0.7351 (4) | 0.6125 (4) | 0.117 (2) | |
| H36 | 0.2287 | 0.7672 | 0.5829 | 0.140* | |
| C37 | 0.3057 (6) | 0.7558 (3) | 0.6813 (4) | 0.0915 (17) | |
| H37 | 0.2856 | 0.8008 | 0.6996 | 0.110* | |
| C38 | 0.3721 (5) | 0.7068 (2) | 0.7213 (3) | 0.0691 (12) | |
| H38 | 0.3985 | 0.7203 | 0.7668 | 0.083* | |
| C39 | 0.5940 (19) | 0.7285 (10) | 0.5644 (10) | 0.153 (4)* | 0.50 |
| H39A | 0.5563 | 0.7398 | 0.6095 | 0.230* | 0.50 |
| H39B | 0.5316 | 0.7170 | 0.5299 | 0.230* | 0.50 |
| H39C | 0.6403 | 0.7692 | 0.5479 | 0.230* | 0.50 |