| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Co1 | 0.38297 (3) | 0.731732 (17) | 0.918800 (14) | 0.01758 (9) | |
| Cl1 | −0.04116 (9) | 0.89313 (5) | 0.59051 (4) | 0.0456 (2) | |
| Cl2 | 0.95841 (7) | 0.62065 (5) | 0.72825 (4) | 0.0405 (2) | |
| Cl3 | 0.83243 (8) | 0.62163 (5) | 1.25879 (4) | 0.0479 (2) | |
| Cl4 | −0.21035 (7) | 0.85554 (4) | 1.08795 (4) | 0.03853 (19) | |
| P1 | 0.45653 (6) | 0.82911 (3) | 0.94063 (3) | 0.02090 (14) | |
| P2 | 0.31178 (6) | 0.63377 (3) | 0.89761 (3) | 0.02301 (15) | |
| N1 | 0.4121 (2) | 0.74303 (11) | 0.84075 (9) | 0.0209 (4) | |
| N2 | 0.52919 (19) | 0.69466 (11) | 0.94034 (9) | 0.0201 (4) | |
| N3 | 0.35557 (19) | 0.72185 (11) | 0.99768 (9) | 0.0196 (4) | |
| N4 | 0.23561 (19) | 0.76654 (11) | 0.89676 (9) | 0.0195 (4) | |
| C1 | 0.2392 (2) | 0.79044 (13) | 0.79671 (11) | 0.0226 (5) | |
| C2 | 0.3451 (2) | 0.77074 (14) | 0.79673 (11) | 0.0231 (5) | |
| C3 | 0.3958 (3) | 0.77163 (16) | 0.74726 (12) | 0.0294 (6) | |
| H3 | 0.3667 | 0.7890 | 0.7118 | 0.035* | |
| C4 | 0.4931 (3) | 0.74300 (16) | 0.76082 (12) | 0.0288 (6) | |
| H4 | 0.5448 | 0.7360 | 0.7367 | 0.035* | |
| C5 | 0.5027 (2) | 0.72517 (14) | 0.81919 (11) | 0.0235 (5) | |
| C6 | 0.5919 (2) | 0.69390 (13) | 0.84806 (11) | 0.0220 (5) | |
| C7 | 0.6031 (2) | 0.68083 (13) | 0.90556 (11) | 0.0219 (5) | |
| C8 | 0.6994 (2) | 0.65403 (14) | 0.93724 (11) | 0.0240 (5) | |
| H8 | 0.7610 | 0.6396 | 0.9227 | 0.029* | |
| C9 | 0.6855 (2) | 0.65337 (14) | 0.99187 (11) | 0.0238 (5) | |
| H9 | 0.7361 | 0.6391 | 1.0230 | 0.029* | |
| C10 | 0.5798 (2) | 0.67833 (13) | 0.99367 (11) | 0.0211 (5) | |
| C11 | 0.5342 (2) | 0.68264 (13) | 1.04294 (11) | 0.0205 (5) | |
| C12 | 0.4285 (2) | 0.70203 (13) | 1.04315 (10) | 0.0210 (5) | |
| C13 | 0.3801 (3) | 0.70369 (16) | 1.09331 (12) | 0.0282 (6) | |
| H13 | 0.4138 | 0.6920 | 1.1301 | 0.034* | |
| C14 | 0.2774 (3) | 0.72507 (15) | 1.07818 (12) | 0.0276 (6) | |
| H14 | 0.2251 | 0.7309 | 1.1022 | 0.033* | |
| C15 | 0.2627 (2) | 0.73723 (13) | 1.01848 (11) | 0.0220 (5) | |
| C16 | 0.1684 (2) | 0.76223 (13) | 0.98752 (11) | 0.0218 (5) | |
| C17 | 0.1572 (2) | 0.77464 (13) | 0.93003 (11) | 0.0217 (5) | |
| C18 | 0.0608 (2) | 0.80118 (14) | 0.89788 (12) | 0.0254 (6) | |
| H18 | −0.0043 | 0.8113 | 0.9114 | 0.031* | |
| C19 | 0.0805 (2) | 0.80901 (14) | 0.84491 (12) | 0.0252 (6) | |
| H19 | 0.0318 | 0.8256 | 0.8141 | 0.030* | |
| C20 | 0.1890 (2) | 0.78753 (13) | 0.84395 (11) | 0.0222 (5) | |
| C21 | 0.1737 (2) | 0.81530 (14) | 0.74356 (11) | 0.0239 (5) | |
| C22 | 0.1873 (3) | 0.87534 (16) | 0.72700 (14) | 0.0340 (7) | |
| H22 | 0.2418 | 0.9004 | 0.7480 | 0.041* | |
| C23 | 0.1211 (3) | 0.89881 (17) | 0.67964 (14) | 0.0383 (8) | |
| H23 | 0.1297 | 0.9400 | 0.6685 | 0.046* | |
| C24 | 0.0437 (3) | 0.86243 (16) | 0.64923 (12) | 0.0309 (6) | |
| C25 | 0.0300 (3) | 0.80183 (16) | 0.66358 (13) | 0.0330 (7) | |
| H25 | −0.0229 | 0.7767 | 0.6415 | 0.040* | |
| C26 | 0.0961 (3) | 0.77879 (15) | 0.71129 (12) | 0.0295 (6) | |
| H26 | 0.0879 | 0.7373 | 0.7219 | 0.035* | |
| C27 | 0.6818 (2) | 0.67604 (14) | 0.81741 (11) | 0.0236 (5) | |
| C28 | 0.7724 (3) | 0.71387 (16) | 0.81846 (14) | 0.0321 (7) | |
| H28 | 0.7760 | 0.7515 | 0.8385 | 0.038* | |
| C29 | 0.8572 (3) | 0.69741 (17) | 0.79075 (14) | 0.0333 (7) | |
| H29 | 0.9187 | 0.7233 | 0.7917 | 0.040* | |
| C30 | 0.8499 (3) | 0.64217 (16) | 0.76158 (12) | 0.0280 (6) | |
| C31 | 0.7617 (3) | 0.60412 (16) | 0.75925 (12) | 0.0290 (6) | |
| H31 | 0.7584 | 0.5667 | 0.7389 | 0.035* | |
| C32 | 0.6768 (2) | 0.62110 (15) | 0.78725 (12) | 0.0262 (6) | |
| H32 | 0.6153 | 0.5951 | 0.7858 | 0.031* | |
| C33 | 0.6057 (2) | 0.66694 (14) | 1.09760 (11) | 0.0221 (5) | |
| C34 | 0.6741 (3) | 0.71086 (17) | 1.12511 (15) | 0.0411 (9) | |
| H34 | 0.6733 | 0.7510 | 1.1098 | 0.049* | |
| C35 | 0.7442 (4) | 0.69763 (19) | 1.17488 (16) | 0.0474 (10) | |
| H35 | 0.7913 | 0.7283 | 1.1933 | 0.057* | |
| C36 | 0.7443 (3) | 0.63962 (16) | 1.19687 (12) | 0.0294 (6) | |
| C37 | 0.6747 (4) | 0.59564 (18) | 1.17145 (16) | 0.0482 (11) | |
| H37 | 0.6738 | 0.5560 | 1.1876 | 0.058* | |
| C38 | 0.6054 (4) | 0.60970 (17) | 1.12173 (16) | 0.0495 (11) | |
| H38 | 0.5569 | 0.5793 | 1.1041 | 0.059* | |
| C39 | 0.0766 (2) | 0.78129 (14) | 1.01628 (11) | 0.0229 (5) | |
| C40 | −0.0219 (3) | 0.74974 (15) | 1.00936 (14) | 0.0300 (6) | |
| H40 | −0.0289 | 0.7122 | 0.9891 | 0.036* | |
| C41 | −0.1099 (3) | 0.77219 (15) | 1.03159 (14) | 0.0309 (6) | |
| H41 | −0.1768 | 0.7505 | 1.0263 | 0.037* | |
| C42 | −0.0991 (3) | 0.82624 (15) | 1.06139 (13) | 0.0284 (6) | |
| C43 | −0.0030 (3) | 0.85783 (18) | 1.07029 (16) | 0.0388 (8) | |
| H43 | 0.0037 | 0.8946 | 1.0917 | 0.047* | |
| C44 | 0.0850 (3) | 0.83526 (17) | 1.04756 (15) | 0.0350 (7) | |
| H44 | 0.1517 | 0.8571 | 1.0535 | 0.042* | |
| C45 | 0.4623 (3) | 0.84880 (14) | 1.01521 (12) | 0.0288 (6) | |
| H45A | 0.3881 | 0.8440 | 1.0241 | 0.035* | |
| H45B | 0.5087 | 0.8179 | 1.0377 | 0.035* | |
| C46 | 0.5035 (3) | 0.91218 (14) | 1.03605 (13) | 0.0297 (6) | |
| H46A | 0.4737 | 0.9435 | 1.0079 | 0.036* | |
| H46B | 0.5837 | 0.9132 | 1.0400 | 0.036* | |
| C47 | 0.4697 (3) | 0.92759 (17) | 1.09295 (15) | 0.0365 (7) | |
| H47A | 0.4951 | 0.9695 | 1.1041 | 0.044* | |
| H47B | 0.3894 | 0.9276 | 1.0883 | 0.044* | |
| C48 | 0.5142 (4) | 0.8835 (2) | 1.14015 (14) | 0.0439 (9) | |
| H48A | 0.5934 | 0.8811 | 1.1435 | 0.066* | |
| H48B | 0.4826 | 0.8428 | 1.1317 | 0.066* | |
| H48C | 0.4952 | 0.8984 | 1.1757 | 0.066* | |
| C49 | 0.3864 (3) | 0.89276 (14) | 0.90078 (13) | 0.0272 (6) | |
| H49A | 0.4382 | 0.9272 | 0.9017 | 0.033* | |
| H49B | 0.3664 | 0.8797 | 0.8610 | 0.033* | |
| C50 | 0.2849 (3) | 0.91642 (15) | 0.92055 (15) | 0.0316 (7) | |
| H50A | 0.3052 | 0.9349 | 0.9584 | 0.038* | |
| H50B | 0.2355 | 0.8816 | 0.9239 | 0.038* | |
| C51 | 0.2249 (3) | 0.96417 (19) | 0.88043 (18) | 0.0437 (9) | |
| H51A | 0.2712 | 1.0011 | 0.8813 | 0.052* | 0.70 (7) |
| H51B | 0.2147 | 0.9475 | 0.8417 | 0.052* | 0.70 (7) |
| H51C | 0.1923 | 0.9457 | 0.8455 | 0.052* | 0.30 (7) |
| H51D | 0.2734 | 0.9961 | 0.8728 | 0.052* | 0.30 (7) |
| C52B | 0.130 (3) | 0.986 (3) | 0.908 (2) | 0.058 (4) | 0.30 (7) |
| H52A | 0.0751 | 1.0060 | 0.8802 | 0.087* | 0.30 (7) |
| H52B | 0.1568 | 1.0160 | 0.9381 | 0.087* | 0.30 (7) |
| H52C | 0.0975 | 0.9514 | 0.9250 | 0.087* | 0.30 (7) |
| C52A | 0.1146 (13) | 0.9831 (10) | 0.8938 (13) | 0.058 (4) | 0.70 (7) |
| H52D | 0.0656 | 0.9477 | 0.8893 | 0.087* | 0.70 (7) |
| H52E | 0.0841 | 1.0157 | 0.8680 | 0.087* | 0.70 (7) |
| H52F | 0.1232 | 0.9980 | 0.9327 | 0.087* | 0.70 (7) |
| C53 | 0.5958 (3) | 0.83288 (15) | 0.92532 (16) | 0.0324 (7) | |
| H53A | 0.6404 | 0.8039 | 0.9511 | 0.039* | |
| H53B | 0.5940 | 0.8171 | 0.8866 | 0.039* | |
| C54 | 0.6553 (3) | 0.89337 (17) | 0.92935 (16) | 0.0353 (7) | |
| H54A | 0.6093 | 0.9242 | 0.9066 | 0.042* | |
| H54B | 0.6672 | 0.9074 | 0.9690 | 0.042* | |
| C55 | 0.7632 (3) | 0.88982 (19) | 0.90940 (19) | 0.0447 (9) | |
| H55A | 0.7529 | 0.8686 | 0.8726 | 0.054* | 0.66 (2) |
| H55B | 0.8133 | 0.8646 | 0.9364 | 0.054* | 0.66 (2) |
| H55C | 0.7519 | 0.8858 | 0.8692 | 0.054* | 0.34 (2) |
| H55D | 0.8025 | 0.8545 | 0.9255 | 0.054* | 0.34 (2) |
| C56A | 0.8163 (8) | 0.9517 (4) | 0.9031 (6) | 0.061 (2) | 0.66 (2) |
| H56A | 0.7713 | 0.9754 | 0.8735 | 0.092* | 0.66 (2) |
| H56B | 0.8885 | 0.9454 | 0.8931 | 0.092* | 0.66 (2) |
| H56C | 0.8234 | 0.9741 | 0.9388 | 0.092* | 0.66 (2) |
| C56B | 0.8325 (18) | 0.9471 (8) | 0.9283 (10) | 0.061 (2) | 0.34 (2) |
| H56D | 0.7847 | 0.9825 | 0.9295 | 0.092* | 0.34 (2) |
| H56E | 0.8822 | 0.9550 | 0.9017 | 0.092* | 0.34 (2) |
| H56F | 0.8745 | 0.9400 | 0.9659 | 0.092* | 0.34 (2) |
| C57 | 0.3621 (3) | 0.57427 (15) | 0.95002 (13) | 0.0296 (6) | |
| H57A | 0.3564 | 0.5341 | 0.9306 | 0.036* | |
| H57B | 0.4402 | 0.5821 | 0.9635 | 0.036* | |
| C58 | 0.3052 (3) | 0.56885 (16) | 1.00171 (13) | 0.0328 (7) | |
| H58A | 0.3136 | 0.6078 | 1.0231 | 0.039* | |
| H58B | 0.2266 | 0.5616 | 0.9892 | 0.039* | |
| C59 | 0.3534 (4) | 0.51626 (18) | 1.03979 (15) | 0.0449 (9) | |
| H59A | 0.3389 | 0.4769 | 1.0195 | 0.054* | |
| H59B | 0.4332 | 0.5215 | 1.0493 | 0.054* | |
| C60 | 0.3047 (4) | 0.5144 (2) | 1.09388 (16) | 0.0535 (12) | |
| H60A | 0.2255 | 0.5107 | 1.0844 | 0.080* | |
| H60B | 0.3232 | 0.5523 | 1.1152 | 0.080* | |
| H60C | 0.3341 | 0.4792 | 1.1167 | 0.080* | |
| C61 | 0.1631 (2) | 0.63131 (14) | 0.89282 (12) | 0.0255 (6) | |
| H61A | 0.1452 | 0.6434 | 0.9298 | 0.031* | |
| H61B | 0.1311 | 0.6625 | 0.8651 | 0.031* | |
| C62 | 0.1079 (3) | 0.56971 (16) | 0.87610 (14) | 0.0321 (7) | |
| H62A | 0.1490 | 0.5365 | 0.8981 | 0.039* | |
| H62B | 0.1089 | 0.5619 | 0.8357 | 0.039* | |
| C63 | −0.0109 (3) | 0.56917 (18) | 0.88682 (14) | 0.0363 (7) | |
| H63A | −0.0486 | 0.6062 | 0.8696 | 0.044* | |
| H63B | −0.0485 | 0.5329 | 0.8682 | 0.044* | |
| C64 | −0.0188 (3) | 0.56764 (19) | 0.94888 (15) | 0.0396 (8) | |
| H64A | 0.0151 | 0.6045 | 0.9672 | 0.059* | |
| H64B | 0.0187 | 0.5312 | 0.9662 | 0.059* | |
| H64C | −0.0954 | 0.5662 | 0.9533 | 0.059* | |
| C65 | 0.3362 (3) | 0.59678 (15) | 0.83241 (13) | 0.0302 (6) | |
| H65A | 0.4153 | 0.5977 | 0.8318 | 0.036* | |
| H65B | 0.3146 | 0.5532 | 0.8337 | 0.036* | |
| C66 | 0.2784 (3) | 0.62395 (16) | 0.77757 (13) | 0.0347 (7) | |
| H66A | 0.2062 | 0.6391 | 0.7831 | 0.042* | |
| H66B | 0.3206 | 0.6595 | 0.7675 | 0.042* | |
| C67 | 0.2639 (4) | 0.5789 (2) | 0.72945 (16) | 0.0545 (12) | |
| H67A | 0.2123 | 0.5465 | 0.7367 | 0.065* | |
| H67B | 0.3345 | 0.5591 | 0.7274 | 0.065* | |
| C68 | 0.2215 (4) | 0.6094 (2) | 0.67360 (15) | 0.0514 (11) | |
| H68A | 0.2755 | 0.6386 | 0.6645 | 0.077* | |
| H68B | 0.1537 | 0.6311 | 0.6762 | 0.077* | |
| H68C | 0.2078 | 0.5782 | 0.6440 | 0.077* | |
| Cl5 | 0.52807 (8) | 0.45849 (4) | 0.74529 (4) | 0.0444 (2) | |
| O1 | 0.4951 (3) | 0.50384 (14) | 0.78197 (15) | 0.0561 (8) | |
| O2 | 0.5615 (4) | 0.40497 (17) | 0.7797 (2) | 0.0828 (13) | |
| O3 | 0.6197 (3) | 0.48022 (15) | 0.72168 (15) | 0.0553 (8) | |
| O4 | 0.4411 (3) | 0.4444 (3) | 0.70195 (19) | 0.0988 (17) |