| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Co1 | 0.50698 (3) | 0.68260 (3) | 0.63422 (2) | 0.03063 (10) | |
| Co2 | 0.500000 | 1.000000 | 0.000000 | 0.03999 (13) | |
| Cl1 | 0.99436 (12) | 0.00343 (9) | 0.59982 (7) | 0.1103 (4) | |
| Cl2 | 0.05072 (9) | 1.34860 (8) | 0.61650 (5) | 0.0794 (3) | |
| Cl3 | 1.09130 (10) | 0.45840 (8) | −0.12014 (5) | 0.0856 (3) | |
| O1 | 0.63032 (18) | 0.48413 (16) | 0.60490 (10) | 0.0500 (4) | |
| O2 | 0.56402 (17) | 0.52368 (16) | 0.72324 (10) | 0.0471 (4) | |
| O3 | 0.39489 (17) | 0.86355 (16) | 0.66137 (10) | 0.0500 (4) | |
| O4 | 0.3946 (2) | 0.80593 (19) | 0.78514 (12) | 0.0682 (6) | |
| O5 | 0.70423 (17) | 0.88325 (17) | −0.02018 (9) | 0.0489 (4) | |
| O6 | 0.79423 (19) | 1.0110 (2) | −0.00999 (12) | 0.0637 (5) | |
| O7 | 0.4670 (2) | 0.83959 (19) | −0.00306 (11) | 0.0554 (5) | |
| H7A | 0.3828 (18) | 0.870 (3) | −0.0018 (18) | 0.070 (10)* | |
| H7B | 0.504 (3) | 0.789 (3) | −0.0370 (14) | 0.074 (11)* | |
| O8 | 0.5835 (9) | 0.6811 (6) | 0.8812 (6) | 0.070 (2) | 0.72 (3) |
| H8A | 0.534267 | 0.713202 | 0.847635 | 0.105* | 0.72 (3) |
| O8A | 0.552 (4) | 0.669 (3) | 0.893 (2) | 0.118 (10) | 0.28 (3) |
| H8AA | 0.513149 | 0.667322 | 0.860315 | 0.177* | 0.28 (3) |
| N1 | 0.50401 (17) | 0.74863 (17) | 0.51524 (10) | 0.0320 (4) | |
| N2 | 0.5003 (2) | 0.94739 (19) | 0.12052 (10) | 0.0436 (5) | |
| N3 | 0.68941 (18) | 0.69508 (18) | 0.63878 (11) | 0.0373 (4) | |
| N4 | 1.32607 (18) | 0.66423 (18) | 0.63798 (11) | 0.0378 (4) | |
| C1 | 0.4041 (7) | 0.8562 (8) | 0.4894 (4) | 0.0409 (18) | 0.584 (19) |
| H1 | 0.336133 | 0.906039 | 0.524106 | 0.049* | 0.584 (19) |
| C2 | 0.3979 (7) | 0.8961 (8) | 0.4134 (3) | 0.0422 (17) | 0.584 (19) |
| H2 | 0.324386 | 0.970146 | 0.397732 | 0.051* | 0.584 (19) |
| C4 | 0.6000 (9) | 0.7124 (8) | 0.3873 (5) | 0.0385 (19) | 0.584 (19) |
| H4 | 0.668235 | 0.658787 | 0.354224 | 0.046* | 0.584 (19) |
| C5 | 0.5979 (9) | 0.6781 (9) | 0.4639 (4) | 0.0368 (19) | 0.584 (19) |
| H5 | 0.666182 | 0.600802 | 0.481176 | 0.044* | 0.584 (19) |
| C1A | 0.4507 (18) | 0.8730 (9) | 0.4867 (5) | 0.052 (3) | 0.416 (19) |
| H1A | 0.411651 | 0.934175 | 0.520990 | 0.062* | 0.416 (19) |
| C2A | 0.4498 (19) | 0.9156 (8) | 0.4113 (4) | 0.056 (4) | 0.416 (19) |
| H2A | 0.415636 | 1.002838 | 0.395275 | 0.067* | 0.416 (19) |
| C4A | 0.5608 (15) | 0.7006 (10) | 0.3868 (6) | 0.038 (3) | 0.416 (19) |
| H4A | 0.602070 | 0.637977 | 0.353428 | 0.045* | 0.416 (19) |
| C5A | 0.5608 (15) | 0.6653 (12) | 0.4634 (6) | 0.038 (3) | 0.416 (19) |
| H5A | 0.602681 | 0.578372 | 0.480289 | 0.046* | 0.416 (19) |
| C3 | 0.5007 (2) | 0.8269 (2) | 0.35885 (12) | 0.0355 (5) | |
| C6 | 0.5011 (2) | 0.8683 (2) | 0.27628 (12) | 0.0374 (5) | |
| C7 | 0.4220 (3) | 0.9934 (2) | 0.24883 (13) | 0.0470 (6) | |
| H7 | 0.367277 | 1.053757 | 0.282340 | 0.056* | |
| C8 | 0.4246 (3) | 1.0285 (2) | 0.17172 (14) | 0.0504 (7) | |
| H8 | 0.370780 | 1.113144 | 0.154564 | 0.060* | |
| C9 | 0.5766 (3) | 0.8273 (3) | 0.14692 (14) | 0.0582 (8) | |
| H9 | 0.630829 | 0.769104 | 0.112168 | 0.070* | |
| C10 | 0.5794 (3) | 0.7848 (3) | 0.22277 (14) | 0.0563 (7) | |
| H10 | 0.634247 | 0.699523 | 0.238210 | 0.068* | |
| C11 | 0.7468 (2) | 0.6564 (2) | 0.70265 (13) | 0.0415 (6) | |
| H11 | 0.702007 | 0.632002 | 0.746159 | 0.050* | |
| C12 | 0.8689 (2) | 0.6506 (2) | 0.70775 (13) | 0.0401 (5) | |
| H12 | 0.904054 | 0.623321 | 0.753865 | 0.048* | |
| C13 | 0.9389 (2) | 0.6852 (2) | 0.64437 (13) | 0.0350 (5) | |
| C14 | 0.8759 (3) | 0.7325 (3) | 0.57973 (15) | 0.0589 (8) | |
| H14 | 0.915922 | 0.762362 | 0.536209 | 0.071* | |
| C15 | 0.7537 (3) | 0.7356 (3) | 0.57951 (15) | 0.0599 (8) | |
| H15 | 0.713650 | 0.768076 | 0.534968 | 0.072* | |
| C16 | 1.0742 (2) | 0.6734 (2) | 0.64405 (13) | 0.0341 (5) | |
| C17 | 1.1168 (2) | 0.6868 (2) | 0.70762 (13) | 0.0405 (6) | |
| H17 | 1.061642 | 0.698869 | 0.753556 | 0.049* | |
| C18 | 1.2415 (2) | 0.6820 (2) | 0.70222 (14) | 0.0433 (6) | |
| H18 | 1.268121 | 0.691561 | 0.745340 | 0.052* | |
| C19 | 1.2866 (2) | 0.6468 (2) | 0.57783 (14) | 0.0433 (6) | |
| H19 | 1.344921 | 0.631851 | 0.533042 | 0.052* | |
| C20 | 1.1646 (2) | 0.6498 (2) | 0.57855 (14) | 0.0439 (6) | |
| H20 | 1.142397 | 0.635907 | 0.535167 | 0.053* | |
| C21 | 0.6305 (2) | 0.4468 (2) | 0.67475 (15) | 0.0407 (6) | |
| C22 | 0.7160 (2) | 0.3079 (2) | 0.69985 (14) | 0.0425 (6) | |
| C23 | 0.8002 (3) | 0.2268 (2) | 0.64613 (16) | 0.0516 (7) | |
| H23 | 0.798960 | 0.256315 | 0.594778 | 0.062* | |
| C24 | 0.8861 (3) | 0.1018 (3) | 0.66913 (18) | 0.0633 (8) | |
| C25 | 0.8881 (4) | 0.0552 (3) | 0.7441 (2) | 0.0755 (10) | |
| H25 | 0.946344 | −0.029321 | 0.758825 | 0.091* | |
| C26 | 0.8032 (4) | 0.1350 (3) | 0.79735 (18) | 0.0734 (9) | |
| H26 | 0.803440 | 0.103845 | 0.848487 | 0.088* | |
| C27 | 0.7169 (3) | 0.2615 (3) | 0.77596 (16) | 0.0566 (7) | |
| H27 | 0.659947 | 0.314862 | 0.812564 | 0.068* | |
| C28 | 0.3553 (2) | 0.8863 (2) | 0.73000 (15) | 0.0433 (6) | |
| C29 | 0.2493 (2) | 1.0208 (2) | 0.74272 (14) | 0.0409 (6) | |
| C30 | 0.2048 (2) | 1.1118 (2) | 0.68156 (14) | 0.0443 (6) | |
| H30 | 0.241121 | 1.091367 | 0.632359 | 0.053* | |
| C31 | 0.1062 (3) | 1.2331 (2) | 0.69406 (15) | 0.0497 (6) | |
| C32 | 0.0488 (3) | 1.2658 (3) | 0.76603 (18) | 0.0640 (8) | |
| H32 | −0.019254 | 1.347439 | 0.773607 | 0.077* | |
| C33 | 0.0945 (3) | 1.1749 (3) | 0.82652 (18) | 0.0721 (9) | |
| H33 | 0.057886 | 1.195925 | 0.875601 | 0.086* | |
| C34 | 0.1941 (3) | 1.0526 (3) | 0.81560 (15) | 0.0582 (7) | |
| H34 | 0.223845 | 0.992042 | 0.857068 | 0.070* | |
| C35 | 0.8013 (3) | 0.9088 (3) | −0.02400 (13) | 0.0460 (6) | |
| C36 | 0.9385 (3) | 0.8046 (3) | −0.04884 (13) | 0.0477 (6) | |
| C37 | 0.9508 (3) | 0.6923 (3) | −0.06973 (14) | 0.0502 (6) | |
| H37 | 0.875389 | 0.680489 | −0.068912 | 0.060* | |
| C38 | 1.0771 (3) | 0.5980 (3) | −0.09184 (15) | 0.0590 (8) | |
| C39 | 1.1901 (3) | 0.6134 (4) | −0.09343 (19) | 0.0752 (10) | |
| H39 | 1.274104 | 0.549159 | −0.108321 | 0.090* | |
| C40 | 1.1773 (3) | 0.7249 (4) | −0.0728 (2) | 0.0822 (10) | |
| H40 | 1.253102 | 0.736253 | −0.073692 | 0.099* | |
| C41 | 1.0521 (3) | 0.8204 (3) | −0.05062 (17) | 0.0663 (8) | |
| H41 | 1.044221 | 0.895601 | −0.036837 | 0.080* | |
| C42 | 0.601 (2) | 0.5527 (8) | 0.9055 (6) | 0.098 (4) | 0.72 (3) |
| H42A | 0.690754 | 0.492804 | 0.889708 | 0.148* | 0.72 (3) |
| H42B | 0.539583 | 0.537897 | 0.883146 | 0.148* | 0.72 (3) |
| H42C | 0.582855 | 0.541560 | 0.959750 | 0.148* | 0.72 (3) |
| C42A | 0.661 (3) | 0.544 (2) | 0.909 (2) | 0.112 (9) | 0.28 (3) |
| H42D | 0.743858 | 0.542832 | 0.884862 | 0.168* | 0.28 (3) |
| H42E | 0.646889 | 0.480899 | 0.890648 | 0.168* | 0.28 (3) |
| H42F | 0.664034 | 0.524534 | 0.963145 | 0.168* | 0.28 (3) |