| Literature DB >> 21200984 |
Jimmy U Franco1, Marilyn M Olmstead, Justin C Hammons.
Abstract
The title compound, [Co(C(21)H(22)NO)(2)], crystallizes with two mol-ecules in the asymmetric unit. The coordination environments of the two Co(II) ions are distorted tetra-hedral. The primary structural difference between the two independent complex mol-ecules lies in the orientations of their adamantyl groups.Entities:
Year: 2008 PMID: 21200984 PMCID: PMC2959448 DOI: 10.1107/S1600536808027475
Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN: 1600-5368
| [Co(C21H22NO)2] | |
| Triclinic, | |
| Hall symbol: -P 1 | Mo |
| Cell parameters from 5583 reflections | |
| θ = 2.8–27.4° | |
| µ = 0.56 mm−1 | |
| α = 69.938 (2)° | |
| β = 71.219 (2)° | Plate, red-orange |
| γ = 68.473 (2)° | 0.33 × 0.24 × 0.18 mm |
| Bruker SMART APEXII diffractometer | 15246 independent reflections |
| Radiation source: fine-focus sealed tube | 11999 reflections with |
| graphite | |
| Detector resolution: 8.3 pixels mm-1 | θmax = 27.5°, θmin = 2.8° |
| ω scans | |
| Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | |
| 42959 measured reflections |
| Refinement on | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| Hydrogen site location: inferred from neighbouring sites | |
| H-atom parameters constrained | |
| 15246 reflections | (Δ/σ)max = 0.002 |
| 847 parameters | Δρmax = 0.39 e Å−3 |
| 0 restraints | Δρmin = −0.32 e Å−3 |
| Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
| Refinement. Refinement of |
| Co1 | 0.588500 (17) | 0.756438 (17) | 0.086566 (12) | 0.01448 (6) | |
| O2 | 0.44739 (9) | 0.80539 (9) | 0.14274 (7) | 0.0199 (3) | |
| O1 | 0.69699 (9) | 0.78062 (9) | 0.11194 (6) | 0.0191 (3) | |
| N1 | 0.62251 (11) | 0.83082 (10) | −0.02092 (8) | 0.0142 (3) | |
| N2 | 0.58369 (11) | 0.60961 (11) | 0.11945 (8) | 0.0148 (3) | |
| C1 | 0.77555 (13) | 0.81402 (13) | 0.06543 (9) | 0.0165 (3) | |
| C2 | 0.85436 (14) | 0.81505 (14) | 0.09778 (10) | 0.0200 (4) | |
| H2 | 0.8472 | 0.7904 | 0.1503 | 0.024* | |
| C3 | 0.93834 (14) | 0.85025 (13) | 0.05544 (10) | 0.0196 (4) | |
| H3 | 0.9875 | 0.8518 | 0.0790 | 0.024* | |
| C4 | 0.95482 (13) | 0.88506 (13) | −0.02376 (10) | 0.0173 (3) | |
| C5 | 1.04467 (14) | 0.91845 (13) | −0.06732 (10) | 0.0205 (4) | |
| H5 | 1.0930 | 0.9203 | −0.0432 | 0.025* | |
| C6 | 1.06366 (14) | 0.94821 (14) | −0.14352 (11) | 0.0222 (4) | |
| H6 | 1.1239 | 0.9715 | −0.1721 | 0.027* | |
| C7 | 0.99276 (14) | 0.94382 (13) | −0.17891 (10) | 0.0203 (4) | |
| H7 | 1.0059 | 0.9632 | −0.2318 | 0.024* | |
| C8 | 0.90448 (13) | 0.91185 (13) | −0.13780 (10) | 0.0175 (3) | |
| H8 | 0.8583 | 0.9088 | −0.1631 | 0.021* | |
| C9 | 0.88031 (13) | 0.88328 (12) | −0.05871 (9) | 0.0154 (3) | |
| C10 | 0.78698 (13) | 0.85024 (12) | −0.01287 (9) | 0.0150 (3) | |
| C11 | 0.70689 (13) | 0.86179 (12) | −0.04951 (9) | 0.0149 (3) | |
| H11 | 0.7173 | 0.8965 | −0.1011 | 0.018* | |
| C12 | 0.54877 (13) | 0.85018 (13) | −0.06884 (9) | 0.0155 (3) | |
| C13 | 0.54044 (14) | 0.74344 (13) | −0.06166 (10) | 0.0201 (4) | |
| H13A | 0.6107 | 0.6999 | −0.0824 | 0.024* | |
| H13B | 0.5188 | 0.7089 | −0.0083 | 0.024* | |
| C14 | 0.45935 (15) | 0.75395 (15) | −0.10333 (11) | 0.0246 (4) | |
| H14 | 0.4550 | 0.6838 | −0.0981 | 0.029* | |
| C15 | 0.35098 (15) | 0.81967 (16) | −0.06975 (11) | 0.0269 (4) | |
| H15A | 0.3291 | 0.7860 | −0.0162 | 0.032* | |
| H15B | 0.2973 | 0.8257 | −0.0954 | 0.032* | |
| C16 | 0.35748 (14) | 0.92782 (15) | −0.07856 (10) | 0.0246 (4) | |
| H16 | 0.2864 | 0.9711 | −0.0572 | 0.029* | |
| C17 | 0.49498 (16) | 0.80561 (16) | −0.18567 (11) | 0.0298 (5) | |
| H17A | 0.4440 | 0.8117 | −0.2135 | 0.036* | |
| H17B | 0.5654 | 0.7628 | −0.2068 | 0.036* | |
| C18 | 0.43936 (13) | 0.91824 (14) | −0.03720 (10) | 0.0199 (4) | |
| H18A | 0.4441 | 0.9879 | −0.0432 | 0.024* | |
| H18B | 0.4165 | 0.8870 | 0.0167 | 0.024* | |
| C19 | 0.39209 (15) | 0.97930 (15) | −0.16090 (11) | 0.0276 (4) | |
| H19A | 0.3957 | 1.0492 | −0.1666 | 0.033* | |
| H19B | 0.3396 | 0.9868 | −0.1881 | 0.033* | |
| C20 | 0.50118 (15) | 0.91321 (16) | −0.19370 (10) | 0.0262 (4) | |
| H20 | 0.5238 | 0.9472 | −0.2477 | 0.031* | |
| C21 | 0.58291 (14) | 0.90275 (15) | −0.15148 (10) | 0.0215 (4) | |
| H21A | 0.6538 | 0.8611 | −0.1730 | 0.026* | |
| H21B | 0.5876 | 0.9721 | −0.1568 | 0.026* | |
| C22 | 0.37224 (13) | 0.76579 (13) | 0.15094 (9) | 0.0175 (4) | |
| C23 | 0.26509 (14) | 0.82850 (14) | 0.17133 (11) | 0.0239 (4) | |
| H23 | 0.2530 | 0.8945 | 0.1784 | 0.029* | |
| C24 | 0.18098 (14) | 0.79536 (14) | 0.18072 (11) | 0.0244 (4) | |
| H24 | 0.1113 | 0.8384 | 0.1948 | 0.029* | |
| C25 | 0.19442 (14) | 0.69776 (14) | 0.17003 (10) | 0.0207 (4) | |
| C26 | 0.10572 (14) | 0.66529 (15) | 0.17852 (10) | 0.0230 (4) | |
| H26 | 0.0363 | 0.7089 | 0.1924 | 0.028* | |
| C27 | 0.11792 (15) | 0.57242 (15) | 0.16719 (10) | 0.0257 (4) | |
| H27 | 0.0576 | 0.5514 | 0.1735 | 0.031* | |
| C28 | 0.22060 (15) | 0.50839 (15) | 0.14610 (10) | 0.0243 (4) | |
| H28 | 0.2296 | 0.4440 | 0.1377 | 0.029* | |
| C29 | 0.30838 (14) | 0.53796 (14) | 0.13740 (10) | 0.0209 (4) | |
| H29 | 0.3770 | 0.4938 | 0.1224 | 0.025* | |
| C30 | 0.29912 (13) | 0.63255 (13) | 0.15019 (9) | 0.0178 (4) | |
| C31 | 0.38928 (13) | 0.66629 (13) | 0.14309 (9) | 0.0171 (3) | |
| C32 | 0.49285 (13) | 0.59156 (13) | 0.13748 (9) | 0.0161 (3) | |
| H32 | 0.4946 | 0.5213 | 0.1482 | 0.019* | |
| C33 | 0.68321 (13) | 0.52224 (13) | 0.12298 (9) | 0.0154 (3) | |
| C34 | 0.76264 (13) | 0.54495 (14) | 0.04841 (9) | 0.0189 (4) | |
| H34A | 0.7351 | 0.5455 | 0.0075 | 0.023* | |
| H34B | 0.7713 | 0.6141 | 0.0386 | 0.023* | |
| C35 | 0.87028 (14) | 0.46254 (14) | 0.05038 (10) | 0.0232 (4) | |
| H35 | 0.9212 | 0.4782 | 0.0015 | 0.028* | |
| C36 | 0.91327 (14) | 0.46301 (15) | 0.11315 (10) | 0.0231 (4) | |
| H36A | 0.9832 | 0.4105 | 0.1144 | 0.028* | |
| H36B | 0.9225 | 0.5317 | 0.1041 | 0.028* | |
| C37 | 0.83511 (14) | 0.43872 (14) | 0.18776 (10) | 0.0220 (4) | |
| H37 | 0.8632 | 0.4387 | 0.2288 | 0.026* | |
| C38 | 0.72696 (13) | 0.52142 (13) | 0.18607 (10) | 0.0182 (4) | |
| H38A | 0.6766 | 0.5062 | 0.2345 | 0.022* | |
| H38B | 0.7351 | 0.5904 | 0.1779 | 0.022* | |
| C39 | 0.85710 (15) | 0.35565 (15) | 0.06471 (11) | 0.0285 (4) | |
| H39A | 0.8307 | 0.3543 | 0.0239 | 0.034* | |
| H39B | 0.9265 | 0.3022 | 0.0661 | 0.034* | |
| C40 | 0.82098 (15) | 0.33239 (14) | 0.20207 (11) | 0.0269 (4) | |
| H40A | 0.7706 | 0.3168 | 0.2504 | 0.032* | |
| H40B | 0.8899 | 0.2784 | 0.2044 | 0.032* | |
| C41 | 0.77850 (15) | 0.33235 (14) | 0.13903 (12) | 0.0264 (4) | |
| H41A | 0.7695 | 0.2628 | 0.1482 | 0.032* | |
| C42 | 0.67056 (14) | 0.41526 (13) | 0.13678 (11) | 0.0225 (4) | |
| H42A | 0.6424 | 0.4149 | 0.0965 | 0.027* | |
| H42B | 0.6195 | 0.3995 | 0.1847 | 0.027* | |
| Co2 | 0.886744 (17) | 0.185711 (17) | 0.585004 (12) | 0.01390 (6) | |
| O3 | 1.00067 (9) | 0.10345 (9) | 0.63422 (6) | 0.0172 (2) | |
| O4 | 0.76314 (9) | 0.13745 (9) | 0.62356 (6) | 0.0182 (3) | |
| N3 | 0.87112 (10) | 0.31587 (10) | 0.60847 (7) | 0.0139 (3) | |
| N4 | 0.90708 (11) | 0.17854 (10) | 0.48169 (8) | 0.0143 (3) | |
| C43 | 1.06441 (13) | 0.14134 (13) | 0.64622 (9) | 0.0149 (3) | |
| C44 | 1.16275 (13) | 0.06899 (13) | 0.66230 (9) | 0.0183 (4) | |
| H44 | 1.1779 | −0.0011 | 0.6623 | 0.022* | |
| C45 | 1.23434 (13) | 0.09768 (13) | 0.67740 (9) | 0.0187 (4) | |
| H45 | 1.2983 | 0.0472 | 0.6881 | 0.022* | |
| C46 | 1.21613 (13) | 0.20208 (13) | 0.67764 (9) | 0.0158 (3) | |
| C47 | 1.29146 (13) | 0.23070 (14) | 0.69404 (9) | 0.0191 (4) | |
| H47 | 1.3538 | 0.1791 | 0.7067 | 0.023* | |
| C48 | 1.27664 (14) | 0.33105 (14) | 0.69216 (10) | 0.0214 (4) | |
| H48 | 1.3280 | 0.3493 | 0.7033 | 0.026* | |
| C49 | 1.18440 (14) | 0.40625 (14) | 0.67358 (10) | 0.0220 (4) | |
| H49 | 1.1737 | 0.4763 | 0.6717 | 0.026* | |
| C50 | 1.10900 (14) | 0.38079 (14) | 0.65797 (10) | 0.0200 (4) | |
| H50 | 1.0473 | 0.4338 | 0.6455 | 0.024* | |
| C51 | 1.12092 (13) | 0.27747 (13) | 0.66006 (9) | 0.0158 (3) | |
| C52 | 1.04294 (13) | 0.24605 (13) | 0.64497 (9) | 0.0153 (3) | |
| C53 | 0.94385 (13) | 0.32323 (13) | 0.63285 (9) | 0.0153 (3) | |
| H53 | 0.9304 | 0.3868 | 0.6441 | 0.018* | |
| C54 | 0.77189 (13) | 0.40338 (12) | 0.60191 (9) | 0.0143 (3) | |
| C55 | 0.77324 (13) | 0.50404 (13) | 0.61211 (10) | 0.0176 (4) | |
| H55A | 0.8321 | 0.5282 | 0.5744 | 0.021* | |
| H55B | 0.7850 | 0.4913 | 0.6622 | 0.021* | |
| C56 | 0.66674 (14) | 0.58790 (13) | 0.60358 (10) | 0.0198 (4) | |
| H56 | 0.6685 | 0.6532 | 0.6102 | 0.024* | |
| C57 | 0.64941 (15) | 0.60857 (14) | 0.52579 (11) | 0.0241 (4) | |
| H57A | 0.7076 | 0.6330 | 0.4873 | 0.029* | |
| H57B | 0.5817 | 0.6630 | 0.5199 | 0.029* | |
| C58 | 0.64665 (14) | 0.50811 (14) | 0.51598 (10) | 0.0218 (4) | |
| H58 | 0.6350 | 0.5210 | 0.4653 | 0.026* | |
| C59 | 0.75287 (13) | 0.42466 (13) | 0.52432 (9) | 0.0177 (4) | |
| H59A | 0.7520 | 0.3600 | 0.5171 | 0.021* | |
| H59B | 0.8114 | 0.4482 | 0.4856 | 0.021* | |
| C60 | 0.57627 (14) | 0.55089 (14) | 0.66338 (10) | 0.0216 (4) | |
| H60A | 0.5871 | 0.5387 | 0.7136 | 0.026* | |
| H60B | 0.5077 | 0.6046 | 0.6586 | 0.026* | |
| C61 | 0.57431 (14) | 0.45053 (14) | 0.65338 (10) | 0.0208 (4) | |
| H61 | 0.5153 | 0.4261 | 0.6922 | 0.025* | |
| C62 | 0.55641 (14) | 0.47087 (14) | 0.57561 (11) | 0.0230 (4) | |
| H62A | 0.5539 | 0.4065 | 0.5690 | 0.028* | |
| H62B | 0.4878 | 0.5241 | 0.5703 | 0.028* | |
| C63 | 0.68031 (13) | 0.36759 (13) | 0.66175 (9) | 0.0171 (3) | |
| H63A | 0.6786 | 0.3020 | 0.6566 | 0.020* | |
| H63B | 0.6917 | 0.3546 | 0.7119 | 0.020* | |
| C64 | 0.70488 (13) | 0.13519 (12) | 0.58424 (10) | 0.0175 (4) | |
| C65 | 0.60514 (14) | 0.11461 (14) | 0.62443 (11) | 0.0233 (4) | |
| H65 | 0.5848 | 0.1052 | 0.6770 | 0.028* | |
| C66 | 0.53954 (14) | 0.10844 (14) | 0.58876 (12) | 0.0261 (4) | |
| H66 | 0.4754 | 0.0923 | 0.6173 | 0.031* | |
| C67 | 0.56351 (14) | 0.12523 (13) | 0.51025 (11) | 0.0221 (4) | |
| C68 | 0.49154 (15) | 0.12397 (14) | 0.47355 (13) | 0.0288 (5) | |
| H68 | 0.4273 | 0.1084 | 0.5025 | 0.035* | |
| C69 | 0.51192 (16) | 0.14445 (15) | 0.39802 (13) | 0.0318 (5) | |
| H69 | 0.4632 | 0.1422 | 0.3744 | 0.038* | |
| C70 | 0.60583 (17) | 0.16889 (15) | 0.35577 (12) | 0.0311 (5) | |
| H70 | 0.6201 | 0.1847 | 0.3029 | 0.037* | |
| C71 | 0.67797 (15) | 0.17039 (14) | 0.38951 (11) | 0.0246 (4) | |
| H71 | 0.7411 | 0.1872 | 0.3593 | 0.029* | |
| C72 | 0.66044 (14) | 0.14760 (13) | 0.46771 (10) | 0.0190 (4) | |
| C73 | 0.73407 (13) | 0.14876 (12) | 0.50606 (10) | 0.0165 (3) | |
| C74 | 0.83515 (13) | 0.16210 (12) | 0.46196 (9) | 0.0158 (3) | |
| H74 | 0.8516 | 0.1584 | 0.4118 | 0.019* | |
| C75 | 1.00216 (13) | 0.19701 (13) | 0.42137 (9) | 0.0142 (3) | |
| C76 | 0.96679 (13) | 0.29700 (13) | 0.36171 (9) | 0.0169 (3) | |
| H76A | 0.9173 | 0.2890 | 0.3388 | 0.020* | |
| H76B | 0.9290 | 0.3555 | 0.3853 | 0.020* | |
| C77 | 1.06352 (14) | 0.32036 (13) | 0.30118 (10) | 0.0192 (4) | |
| H77 | 1.0397 | 0.3849 | 0.2624 | 0.023* | |
| C78 | 1.13780 (14) | 0.33519 (14) | 0.33722 (10) | 0.0213 (4) | |
| H78A | 1.1002 | 0.3939 | 0.3606 | 0.026* | |
| H78B | 1.2000 | 0.3514 | 0.2986 | 0.026* | |
| C79 | 1.17465 (14) | 0.23610 (14) | 0.39641 (10) | 0.0208 (4) | |
| H79 | 1.2231 | 0.2458 | 0.4199 | 0.025* | |
| C80 | 1.07802 (13) | 0.21172 (14) | 0.45621 (10) | 0.0184 (4) | |
| H80A | 1.1018 | 0.1479 | 0.4946 | 0.022* | |
| H80B | 1.0404 | 0.2691 | 0.4808 | 0.022* | |
| C81 | 1.23330 (14) | 0.14586 (14) | 0.35980 (11) | 0.0239 (4) | |
| H81A | 1.2581 | 0.0818 | 0.3977 | 0.029* | |
| H81B | 1.2961 | 0.1606 | 0.3212 | 0.029* | |
| C82 | 1.15870 (14) | 0.13049 (14) | 0.32418 (10) | 0.0220 (4) | |
| H82 | 1.1972 | 0.0716 | 0.3003 | 0.026* | |
| C83 | 1.12133 (14) | 0.22924 (14) | 0.26513 (10) | 0.0222 (4) | |
| H83A | 1.0729 | 0.2195 | 0.2422 | 0.027* | |
| H83B | 1.1831 | 0.2441 | 0.2254 | 0.027* | |
| C84 | 1.06196 (13) | 0.10605 (13) | 0.38499 (10) | 0.0188 (4) | |
| H84A | 1.0141 | 0.0946 | 0.3626 | 0.023* | |
| H84B | 1.0858 | 0.0421 | 0.4233 | 0.023* |
| Co1 | 0.01407 (12) | 0.01428 (12) | 0.01469 (12) | −0.00514 (9) | −0.00332 (9) | −0.00202 (9) |
| O2 | 0.0169 (6) | 0.0188 (6) | 0.0221 (6) | −0.0056 (5) | −0.0016 (5) | −0.0049 (5) |
| O1 | 0.0197 (6) | 0.0236 (7) | 0.0159 (6) | −0.0113 (5) | −0.0040 (5) | −0.0015 (5) |
| N1 | 0.0145 (7) | 0.0129 (7) | 0.0154 (7) | −0.0026 (5) | −0.0047 (6) | −0.0039 (6) |
| N2 | 0.0136 (7) | 0.0157 (7) | 0.0139 (7) | −0.0037 (6) | −0.0023 (5) | −0.0035 (6) |
| C1 | 0.0155 (8) | 0.0152 (8) | 0.0189 (9) | −0.0049 (7) | −0.0038 (7) | −0.0039 (7) |
| C2 | 0.0212 (9) | 0.0211 (9) | 0.0170 (9) | −0.0057 (7) | −0.0075 (7) | −0.0016 (7) |
| C3 | 0.0177 (9) | 0.0190 (9) | 0.0252 (9) | −0.0053 (7) | −0.0103 (7) | −0.0045 (7) |
| C4 | 0.0162 (8) | 0.0127 (8) | 0.0225 (9) | −0.0028 (7) | −0.0052 (7) | −0.0048 (7) |
| C5 | 0.0167 (9) | 0.0176 (9) | 0.0287 (10) | −0.0047 (7) | −0.0073 (7) | −0.0060 (8) |
| C6 | 0.0149 (9) | 0.0194 (9) | 0.0297 (10) | −0.0066 (7) | −0.0007 (7) | −0.0053 (8) |
| C7 | 0.0203 (9) | 0.0163 (9) | 0.0209 (9) | −0.0044 (7) | −0.0014 (7) | −0.0048 (7) |
| C8 | 0.0167 (8) | 0.0141 (8) | 0.0217 (9) | −0.0027 (7) | −0.0050 (7) | −0.0059 (7) |
| C9 | 0.0157 (8) | 0.0092 (8) | 0.0196 (9) | −0.0020 (6) | −0.0035 (7) | −0.0039 (7) |
| C10 | 0.0140 (8) | 0.0130 (8) | 0.0188 (9) | −0.0038 (6) | −0.0040 (7) | −0.0049 (7) |
| C11 | 0.0171 (8) | 0.0126 (8) | 0.0142 (8) | −0.0039 (7) | −0.0035 (7) | −0.0029 (6) |
| C12 | 0.0155 (8) | 0.0185 (9) | 0.0153 (8) | −0.0061 (7) | −0.0048 (7) | −0.0049 (7) |
| C13 | 0.0206 (9) | 0.0191 (9) | 0.0239 (9) | −0.0061 (7) | −0.0080 (7) | −0.0065 (7) |
| C14 | 0.0279 (10) | 0.0247 (10) | 0.0294 (10) | −0.0114 (8) | −0.0112 (8) | −0.0083 (8) |
| C15 | 0.0231 (10) | 0.0374 (11) | 0.0261 (10) | −0.0141 (9) | −0.0117 (8) | −0.0036 (9) |
| C16 | 0.0176 (9) | 0.0303 (10) | 0.0261 (10) | −0.0027 (8) | −0.0090 (8) | −0.0083 (8) |
| C17 | 0.0322 (11) | 0.0407 (12) | 0.0248 (10) | −0.0101 (9) | −0.0107 (9) | −0.0146 (9) |
| C18 | 0.0188 (9) | 0.0209 (9) | 0.0205 (9) | −0.0028 (7) | −0.0072 (7) | −0.0065 (7) |
| C19 | 0.0290 (11) | 0.0281 (10) | 0.0280 (10) | −0.0064 (8) | −0.0170 (9) | −0.0020 (8) |
| C20 | 0.0282 (10) | 0.0362 (11) | 0.0167 (9) | −0.0130 (9) | −0.0084 (8) | −0.0027 (8) |
| C21 | 0.0219 (9) | 0.0270 (10) | 0.0174 (9) | −0.0101 (8) | −0.0059 (7) | −0.0032 (8) |
| C22 | 0.0168 (8) | 0.0173 (9) | 0.0144 (8) | −0.0049 (7) | −0.0022 (7) | −0.0005 (7) |
| C23 | 0.0202 (9) | 0.0164 (9) | 0.0284 (10) | −0.0019 (7) | −0.0036 (8) | −0.0030 (8) |
| C24 | 0.0150 (9) | 0.0210 (9) | 0.0266 (10) | 0.0005 (7) | −0.0027 (7) | −0.0013 (8) |
| C25 | 0.0171 (9) | 0.0230 (9) | 0.0163 (9) | −0.0047 (7) | −0.0045 (7) | 0.0015 (7) |
| C26 | 0.0134 (8) | 0.0286 (10) | 0.0195 (9) | −0.0051 (7) | −0.0050 (7) | 0.0030 (8) |
| C27 | 0.0202 (9) | 0.0336 (11) | 0.0231 (10) | −0.0138 (8) | −0.0078 (8) | 0.0021 (8) |
| C28 | 0.0250 (10) | 0.0288 (10) | 0.0225 (10) | −0.0128 (8) | −0.0069 (8) | −0.0038 (8) |
| C29 | 0.0174 (9) | 0.0255 (10) | 0.0188 (9) | −0.0060 (7) | −0.0033 (7) | −0.0054 (8) |
| C30 | 0.0159 (8) | 0.0197 (9) | 0.0133 (8) | −0.0052 (7) | −0.0035 (7) | 0.0015 (7) |
| C31 | 0.0154 (8) | 0.0188 (9) | 0.0144 (8) | −0.0055 (7) | −0.0021 (7) | −0.0015 (7) |
| C32 | 0.0177 (8) | 0.0162 (8) | 0.0140 (8) | −0.0061 (7) | −0.0031 (7) | −0.0026 (7) |
| C33 | 0.0133 (8) | 0.0155 (8) | 0.0173 (8) | −0.0031 (7) | −0.0041 (7) | −0.0045 (7) |
| C34 | 0.0168 (9) | 0.0221 (9) | 0.0158 (9) | −0.0056 (7) | −0.0020 (7) | −0.0041 (7) |
| C35 | 0.0159 (9) | 0.0270 (10) | 0.0217 (9) | −0.0012 (7) | −0.0008 (7) | −0.0087 (8) |
| C36 | 0.0147 (9) | 0.0229 (10) | 0.0304 (10) | −0.0026 (7) | −0.0058 (8) | −0.0073 (8) |
| C37 | 0.0190 (9) | 0.0237 (9) | 0.0223 (9) | −0.0017 (7) | −0.0094 (7) | −0.0050 (8) |
| C38 | 0.0183 (9) | 0.0175 (9) | 0.0158 (8) | −0.0028 (7) | −0.0035 (7) | −0.0035 (7) |
| C39 | 0.0215 (10) | 0.0285 (11) | 0.0360 (11) | 0.0034 (8) | −0.0083 (8) | −0.0186 (9) |
| C40 | 0.0205 (10) | 0.0210 (10) | 0.0304 (11) | −0.0006 (8) | −0.0071 (8) | −0.0005 (8) |
| C41 | 0.0215 (10) | 0.0144 (9) | 0.0433 (12) | −0.0022 (7) | −0.0090 (9) | −0.0089 (8) |
| C42 | 0.0165 (9) | 0.0170 (9) | 0.0343 (11) | −0.0041 (7) | −0.0063 (8) | −0.0070 (8) |
| Co2 | 0.01420 (12) | 0.01327 (11) | 0.01472 (12) | −0.00393 (9) | −0.00410 (9) | −0.00341 (9) |
| O3 | 0.0180 (6) | 0.0151 (6) | 0.0198 (6) | −0.0049 (5) | −0.0071 (5) | −0.0031 (5) |
| O4 | 0.0189 (6) | 0.0195 (6) | 0.0180 (6) | −0.0086 (5) | −0.0022 (5) | −0.0053 (5) |
| N3 | 0.0130 (7) | 0.0136 (7) | 0.0137 (7) | −0.0028 (5) | −0.0031 (5) | −0.0029 (5) |
| N4 | 0.0152 (7) | 0.0113 (7) | 0.0157 (7) | −0.0040 (5) | −0.0037 (6) | −0.0020 (5) |
| C43 | 0.0161 (8) | 0.0180 (8) | 0.0097 (8) | −0.0059 (7) | −0.0025 (6) | −0.0016 (6) |
| C44 | 0.0190 (9) | 0.0149 (8) | 0.0176 (9) | −0.0025 (7) | −0.0040 (7) | −0.0028 (7) |
| C45 | 0.0144 (8) | 0.0188 (9) | 0.0175 (9) | −0.0007 (7) | −0.0041 (7) | −0.0021 (7) |
| C46 | 0.0143 (8) | 0.0193 (9) | 0.0117 (8) | −0.0047 (7) | −0.0016 (6) | −0.0027 (7) |
| C47 | 0.0126 (8) | 0.0260 (10) | 0.0165 (9) | −0.0022 (7) | −0.0030 (7) | −0.0068 (7) |
| C48 | 0.0185 (9) | 0.0289 (10) | 0.0208 (9) | −0.0090 (8) | −0.0055 (7) | −0.0077 (8) |
| C49 | 0.0225 (9) | 0.0207 (9) | 0.0269 (10) | −0.0067 (8) | −0.0058 (8) | −0.0102 (8) |
| C50 | 0.0165 (9) | 0.0201 (9) | 0.0232 (9) | −0.0012 (7) | −0.0063 (7) | −0.0080 (7) |
| C51 | 0.0151 (8) | 0.0198 (9) | 0.0125 (8) | −0.0048 (7) | −0.0025 (6) | −0.0051 (7) |
| C52 | 0.0137 (8) | 0.0158 (8) | 0.0143 (8) | −0.0029 (7) | −0.0031 (6) | −0.0026 (7) |
| C53 | 0.0162 (8) | 0.0149 (8) | 0.0145 (8) | −0.0045 (7) | −0.0022 (6) | −0.0047 (7) |
| C54 | 0.0126 (8) | 0.0134 (8) | 0.0165 (8) | −0.0006 (6) | −0.0054 (6) | −0.0048 (7) |
| C55 | 0.0153 (8) | 0.0161 (8) | 0.0234 (9) | −0.0036 (7) | −0.0061 (7) | −0.0067 (7) |
| C56 | 0.0177 (9) | 0.0149 (9) | 0.0280 (10) | −0.0018 (7) | −0.0077 (7) | −0.0075 (7) |
| C57 | 0.0231 (10) | 0.0163 (9) | 0.0281 (10) | 0.0011 (7) | −0.0107 (8) | −0.0028 (8) |
| C58 | 0.0221 (9) | 0.0209 (9) | 0.0211 (9) | 0.0007 (7) | −0.0118 (8) | −0.0051 (7) |
| C59 | 0.0187 (9) | 0.0177 (9) | 0.0170 (8) | −0.0029 (7) | −0.0063 (7) | −0.0051 (7) |
| C60 | 0.0167 (9) | 0.0196 (9) | 0.0270 (10) | 0.0014 (7) | −0.0061 (7) | −0.0104 (8) |
| C61 | 0.0146 (8) | 0.0211 (9) | 0.0259 (10) | −0.0040 (7) | −0.0021 (7) | −0.0085 (8) |
| C62 | 0.0156 (9) | 0.0231 (10) | 0.0343 (11) | −0.0005 (7) | −0.0122 (8) | −0.0114 (8) |
| C63 | 0.0156 (8) | 0.0166 (8) | 0.0182 (9) | −0.0029 (7) | −0.0029 (7) | −0.0064 (7) |
| C64 | 0.0159 (8) | 0.0107 (8) | 0.0258 (9) | −0.0031 (7) | −0.0038 (7) | −0.0061 (7) |
| C65 | 0.0195 (9) | 0.0232 (10) | 0.0275 (10) | −0.0086 (8) | 0.0023 (8) | −0.0114 (8) |
| C66 | 0.0142 (9) | 0.0229 (10) | 0.0422 (12) | −0.0073 (7) | 0.0022 (8) | −0.0151 (9) |
| C67 | 0.0162 (9) | 0.0146 (9) | 0.0381 (11) | −0.0023 (7) | −0.0078 (8) | −0.0105 (8) |
| C68 | 0.0166 (9) | 0.0195 (10) | 0.0558 (14) | −0.0020 (8) | −0.0125 (9) | −0.0155 (9) |
| C69 | 0.0283 (11) | 0.0212 (10) | 0.0568 (14) | −0.0014 (8) | −0.0279 (10) | −0.0124 (10) |
| C70 | 0.0367 (12) | 0.0248 (10) | 0.0373 (12) | −0.0044 (9) | −0.0233 (10) | −0.0055 (9) |
| C71 | 0.0263 (10) | 0.0191 (9) | 0.0317 (11) | −0.0058 (8) | −0.0139 (8) | −0.0043 (8) |
| C72 | 0.0185 (9) | 0.0111 (8) | 0.0286 (10) | −0.0017 (7) | −0.0089 (7) | −0.0060 (7) |
| C73 | 0.0157 (8) | 0.0114 (8) | 0.0232 (9) | −0.0040 (7) | −0.0059 (7) | −0.0039 (7) |
| C74 | 0.0188 (8) | 0.0124 (8) | 0.0155 (8) | −0.0032 (7) | −0.0053 (7) | −0.0027 (7) |
| C75 | 0.0140 (8) | 0.0143 (8) | 0.0141 (8) | −0.0046 (6) | −0.0019 (6) | −0.0040 (6) |
| C76 | 0.0169 (8) | 0.0141 (8) | 0.0190 (9) | −0.0027 (7) | −0.0062 (7) | −0.0033 (7) |
| C77 | 0.0222 (9) | 0.0160 (9) | 0.0169 (9) | −0.0071 (7) | −0.0038 (7) | 0.0001 (7) |
| C78 | 0.0221 (9) | 0.0197 (9) | 0.0231 (9) | −0.0119 (8) | 0.0011 (7) | −0.0062 (7) |
| C79 | 0.0175 (9) | 0.0255 (10) | 0.0211 (9) | −0.0104 (7) | −0.0037 (7) | −0.0042 (8) |
| C80 | 0.0171 (9) | 0.0202 (9) | 0.0181 (9) | −0.0068 (7) | −0.0042 (7) | −0.0034 (7) |
| C81 | 0.0169 (9) | 0.0223 (10) | 0.0251 (10) | −0.0050 (7) | −0.0002 (7) | −0.0020 (8) |
| C82 | 0.0200 (9) | 0.0186 (9) | 0.0245 (10) | −0.0047 (7) | 0.0027 (7) | −0.0101 (8) |
| C83 | 0.0214 (9) | 0.0283 (10) | 0.0173 (9) | −0.0100 (8) | 0.0020 (7) | −0.0091 (8) |
| C84 | 0.0175 (9) | 0.0153 (8) | 0.0231 (9) | −0.0049 (7) | −0.0018 (7) | −0.0066 (7) |
| Co1—O1 | 1.9051 (12) | Co2—O3 | 1.9139 (12) |
| Co1—O2 | 1.9192 (12) | Co2—O4 | 1.9194 (12) |
| Co1—N1 | 1.9962 (14) | Co2—N3 | 1.9945 (13) |
| Co1—N2 | 2.0019 (14) | Co2—N4 | 1.9849 (14) |
| O2—C22 | 1.306 (2) | O3—C43 | 1.3088 (19) |
| O1—C1 | 1.303 (2) | O4—C64 | 1.300 (2) |
| N1—C11 | 1.295 (2) | N3—C53 | 1.299 (2) |
| N1—C12 | 1.497 (2) | N3—C54 | 1.493 (2) |
| N2—C32 | 1.295 (2) | N4—C74 | 1.300 (2) |
| N2—C33 | 1.491 (2) | N4—C75 | 1.500 (2) |
| C1—C10 | 1.416 (2) | C43—C52 | 1.414 (2) |
| C1—C2 | 1.438 (2) | C43—C44 | 1.435 (2) |
| C2—C3 | 1.352 (2) | C44—C45 | 1.350 (2) |
| C2—H2 | 0.9500 | C44—H44 | 0.9500 |
| C3—C4 | 1.426 (2) | C45—C46 | 1.427 (2) |
| C3—H3 | 0.9500 | C45—H45 | 0.9500 |
| C4—C5 | 1.411 (2) | C46—C47 | 1.412 (2) |
| C4—C9 | 1.425 (2) | C46—C51 | 1.425 (2) |
| C5—C6 | 1.368 (3) | C47—C48 | 1.368 (3) |
| C5—H5 | 0.9500 | C47—H47 | 0.9500 |
| C6—C7 | 1.404 (2) | C48—C49 | 1.399 (3) |
| C6—H6 | 0.9500 | C48—H48 | 0.9500 |
| C7—C8 | 1.375 (2) | C49—C50 | 1.375 (2) |
| C7—H7 | 0.9500 | C49—H49 | 0.9500 |
| C8—C9 | 1.418 (2) | C50—C51 | 1.418 (2) |
| C8—H8 | 0.9500 | C50—H50 | 0.9500 |
| C9—C10 | 1.458 (2) | C51—C52 | 1.457 (2) |
| C10—C11 | 1.442 (2) | C52—C53 | 1.447 (2) |
| C11—H11 | 0.9500 | C53—H53 | 0.9500 |
| C12—C21 | 1.532 (2) | C54—C55 | 1.533 (2) |
| C12—C13 | 1.534 (2) | C54—C59 | 1.534 (2) |
| C12—C18 | 1.540 (2) | C54—C63 | 1.538 (2) |
| C13—C14 | 1.531 (2) | C55—C56 | 1.544 (2) |
| C13—H13A | 0.9900 | C55—H55A | 0.9900 |
| C13—H13B | 0.9900 | C55—H55B | 0.9900 |
| C14—C17 | 1.527 (3) | C56—C57 | 1.530 (3) |
| C14—C15 | 1.529 (3) | C56—C60 | 1.534 (3) |
| C14—H14 | 1.0000 | C56—H56 | 1.0000 |
| C15—C16 | 1.536 (3) | C57—C58 | 1.534 (2) |
| C15—H15A | 0.9900 | C57—H57A | 0.9900 |
| C15—H15B | 0.9900 | C57—H57B | 0.9900 |
| C16—C19 | 1.524 (3) | C58—C62 | 1.531 (3) |
| C16—C18 | 1.541 (2) | C58—C59 | 1.538 (2) |
| C16—H16 | 1.0000 | C58—H58 | 1.0000 |
| C17—C20 | 1.530 (3) | C59—H59A | 0.9900 |
| C17—H17A | 0.9900 | C59—H59B | 0.9900 |
| C17—H17B | 0.9900 | C60—C61 | 1.530 (2) |
| C18—H18A | 0.9900 | C60—H60A | 0.9900 |
| C18—H18B | 0.9900 | C60—H60B | 0.9900 |
| C19—C20 | 1.533 (3) | C61—C63 | 1.533 (2) |
| C19—H19A | 0.9900 | C61—C62 | 1.534 (3) |
| C19—H19B | 0.9900 | C61—H61 | 1.0000 |
| C20—C21 | 1.547 (2) | C62—H62A | 0.9900 |
| C20—H20 | 1.0000 | C62—H62B | 0.9900 |
| C21—H21A | 0.9900 | C63—H63A | 0.9900 |
| C21—H21B | 0.9900 | C63—H63B | 0.9900 |
| C22—C31 | 1.414 (2) | C64—C73 | 1.415 (2) |
| C22—C23 | 1.439 (2) | C64—C65 | 1.438 (2) |
| C23—C24 | 1.356 (3) | C65—C66 | 1.357 (3) |
| C23—H23 | 0.9500 | C65—H65 | 0.9500 |
| C24—C25 | 1.424 (3) | C66—C67 | 1.418 (3) |
| C24—H24 | 0.9500 | C66—H66 | 0.9500 |
| C25—C26 | 1.415 (2) | C67—C68 | 1.416 (2) |
| C25—C30 | 1.426 (2) | C67—C72 | 1.423 (2) |
| C26—C27 | 1.367 (3) | C68—C69 | 1.360 (3) |
| C26—H26 | 0.9500 | C68—H68 | 0.9500 |
| C27—C28 | 1.404 (3) | C69—C70 | 1.398 (3) |
| C27—H27 | 0.9500 | C69—H69 | 0.9500 |
| C28—C29 | 1.377 (2) | C70—C71 | 1.377 (3) |
| C28—H28 | 0.9500 | C70—H70 | 0.9500 |
| C29—C30 | 1.417 (2) | C71—C72 | 1.410 (3) |
| C29—H29 | 0.9500 | C71—H71 | 0.9500 |
| C30—C31 | 1.454 (2) | C72—C73 | 1.459 (2) |
| C31—C32 | 1.443 (2) | C73—C74 | 1.436 (2) |
| C32—H32 | 0.9500 | C74—H74 | 0.9500 |
| C33—C42 | 1.532 (2) | C75—C80 | 1.533 (2) |
| C33—C34 | 1.536 (2) | C75—C84 | 1.538 (2) |
| C33—C38 | 1.538 (2) | C75—C76 | 1.539 (2) |
| C34—C35 | 1.532 (2) | C76—C77 | 1.536 (2) |
| C34—H34A | 0.9900 | C76—H76A | 0.9900 |
| C34—H34B | 0.9900 | C76—H76B | 0.9900 |
| C35—C39 | 1.532 (3) | C77—C78 | 1.531 (2) |
| C35—C36 | 1.533 (3) | C77—C83 | 1.534 (2) |
| C35—H35 | 1.0000 | C77—H77 | 1.0000 |
| C36—C37 | 1.531 (3) | C78—C79 | 1.532 (3) |
| C36—H36A | 0.9900 | C78—H78A | 0.9900 |
| C36—H36B | 0.9900 | C78—H78B | 0.9900 |
| C37—C40 | 1.529 (3) | C79—C81 | 1.531 (3) |
| C37—C38 | 1.539 (2) | C79—C80 | 1.533 (2) |
| C37—H37 | 1.0000 | C79—H79 | 1.0000 |
| C38—H38A | 0.9900 | C80—H80A | 0.9900 |
| C38—H38B | 0.9900 | C80—H80B | 0.9900 |
| C39—C41 | 1.528 (3) | C81—C82 | 1.533 (3) |
| C39—H39A | 0.9900 | C81—H81A | 0.9900 |
| C39—H39B | 0.9900 | C81—H81B | 0.9900 |
| C40—C41 | 1.531 (3) | C82—C83 | 1.530 (3) |
| C40—H40A | 0.9900 | C82—C84 | 1.543 (2) |
| C40—H40B | 0.9900 | C82—H82 | 1.0000 |
| C41—C42 | 1.539 (2) | C83—H83A | 0.9900 |
| C41—H41A | 1.0000 | C83—H83B | 0.9900 |
| C42—H42A | 0.9900 | C84—H84A | 0.9900 |
| C42—H42B | 0.9900 | C84—H84B | 0.9900 |
| O1—Co1—O2 | 115.23 (5) | O3—Co2—O4 | 114.40 (5) |
| O1—Co1—N1 | 94.93 (5) | O3—Co2—N3 | 94.94 (5) |
| O2—Co1—N1 | 117.15 (5) | O3—Co2—N4 | 116.97 (5) |
| O1—Co1—N2 | 115.95 (5) | O4—Co2—N3 | 115.20 (5) |
| O2—Co1—N2 | 93.16 (5) | O4—Co2—N4 | 94.63 (5) |
| N1—Co1—N2 | 122.20 (6) | N3—Co2—N4 | 122.25 (6) |
| C22—O2—Co1 | 121.77 (11) | C43—O3—Co2 | 123.99 (10) |
| C1—O1—Co1 | 126.36 (11) | C64—O4—Co2 | 125.92 (11) |
| C11—N1—C12 | 119.94 (14) | C53—N3—C54 | 119.82 (13) |
| C11—N1—Co1 | 121.19 (11) | C53—N3—Co2 | 120.68 (11) |
| C12—N1—Co1 | 118.86 (10) | C54—N3—Co2 | 119.41 (10) |
| C32—N2—C33 | 120.42 (14) | C74—N4—C75 | 116.28 (13) |
| C32—N2—Co1 | 119.07 (11) | C74—N4—Co2 | 121.06 (11) |
| C33—N2—Co1 | 120.51 (10) | C75—N4—Co2 | 122.59 (10) |
| O1—C1—C10 | 124.93 (15) | O3—C43—C52 | 125.09 (15) |
| O1—C1—C2 | 116.18 (15) | O3—C43—C44 | 116.04 (15) |
| C10—C1—C2 | 118.88 (15) | C52—C43—C44 | 118.87 (15) |
| C3—C2—C1 | 121.71 (16) | C45—C44—C43 | 121.92 (16) |
| C3—C2—H2 | 119.1 | C45—C44—H44 | 119.0 |
| C1—C2—H2 | 119.1 | C43—C44—H44 | 119.0 |
| C2—C3—C4 | 121.53 (16) | C44—C45—C46 | 121.48 (16) |
| C2—C3—H3 | 119.2 | C44—C45—H45 | 119.3 |
| C4—C3—H3 | 119.2 | C46—C45—H45 | 119.3 |
| C5—C4—C9 | 120.22 (16) | C47—C46—C51 | 120.43 (15) |
| C5—C4—C3 | 120.82 (16) | C47—C46—C45 | 120.80 (15) |
| C9—C4—C3 | 118.94 (15) | C51—C46—C45 | 118.76 (15) |
| C6—C5—C4 | 121.44 (16) | C48—C47—C46 | 121.45 (16) |
| C6—C5—H5 | 119.3 | C48—C47—H47 | 119.3 |
| C4—C5—H5 | 119.3 | C46—C47—H47 | 119.3 |
| C5—C6—C7 | 119.04 (16) | C47—C48—C49 | 118.71 (16) |
| C5—C6—H6 | 120.5 | C47—C48—H48 | 120.6 |
| C7—C6—H6 | 120.5 | C49—C48—H48 | 120.6 |
| C8—C7—C6 | 120.70 (17) | C50—C49—C48 | 121.30 (17) |
| C8—C7—H7 | 119.7 | C50—C49—H49 | 119.4 |
| C6—C7—H7 | 119.7 | C48—C49—H49 | 119.4 |
| C7—C8—C9 | 122.00 (16) | C49—C50—C51 | 121.70 (16) |
| C7—C8—H8 | 119.0 | C49—C50—H50 | 119.2 |
| C9—C8—H8 | 119.0 | C51—C50—H50 | 119.2 |
| C8—C9—C4 | 116.53 (15) | C50—C51—C46 | 116.39 (15) |
| C8—C9—C10 | 123.89 (15) | C50—C51—C52 | 123.94 (15) |
| C4—C9—C10 | 119.55 (15) | C46—C51—C52 | 119.66 (15) |
| C1—C10—C11 | 122.76 (15) | C43—C52—C53 | 122.64 (15) |
| C1—C10—C9 | 119.27 (15) | C43—C52—C51 | 119.27 (15) |
| C11—C10—C9 | 117.87 (15) | C53—C52—C51 | 118.01 (15) |
| N1—C11—C10 | 128.12 (16) | N3—C53—C52 | 127.69 (15) |
| N1—C11—H11 | 115.9 | N3—C53—H53 | 116.2 |
| C10—C11—H11 | 115.9 | C52—C53—H53 | 116.2 |
| N1—C12—C21 | 115.87 (13) | N3—C54—C55 | 115.18 (13) |
| N1—C12—C13 | 105.69 (13) | N3—C54—C59 | 107.40 (13) |
| C21—C12—C13 | 109.11 (14) | C55—C54—C59 | 108.96 (14) |
| N1—C12—C18 | 108.36 (13) | N3—C54—C63 | 107.59 (13) |
| C21—C12—C18 | 108.13 (14) | C55—C54—C63 | 108.29 (13) |
| C13—C12—C18 | 109.56 (14) | C59—C54—C63 | 109.32 (13) |
| C14—C13—C12 | 110.64 (14) | C54—C55—C56 | 109.89 (13) |
| C14—C13—H13A | 109.5 | C54—C55—H55A | 109.7 |
| C12—C13—H13A | 109.5 | C56—C55—H55A | 109.7 |
| C14—C13—H13B | 109.5 | C54—C55—H55B | 109.7 |
| C12—C13—H13B | 109.5 | C56—C55—H55B | 109.7 |
| H13A—C13—H13B | 108.1 | H55A—C55—H55B | 108.2 |
| C17—C14—C15 | 110.40 (16) | C57—C56—C60 | 110.09 (15) |
| C17—C14—C13 | 108.84 (15) | C57—C56—C55 | 109.65 (14) |
| C15—C14—C13 | 108.88 (15) | C60—C56—C55 | 109.34 (14) |
| C17—C14—H14 | 109.6 | C57—C56—H56 | 109.2 |
| C15—C14—H14 | 109.6 | C60—C56—H56 | 109.2 |
| C13—C14—H14 | 109.6 | C55—C56—H56 | 109.2 |
| C14—C15—C16 | 109.54 (15) | C56—C57—C58 | 109.03 (14) |
| C14—C15—H15A | 109.8 | C56—C57—H57A | 109.9 |
| C16—C15—H15A | 109.8 | C58—C57—H57A | 109.9 |
| C14—C15—H15B | 109.8 | C56—C57—H57B | 109.9 |
| C16—C15—H15B | 109.8 | C58—C57—H57B | 109.9 |
| H15A—C15—H15B | 108.2 | H57A—C57—H57B | 108.3 |
| C19—C16—C15 | 109.78 (16) | C62—C58—C57 | 109.56 (15) |
| C19—C16—C18 | 108.89 (15) | C62—C58—C59 | 109.35 (15) |
| C15—C16—C18 | 109.59 (15) | C57—C58—C59 | 109.30 (14) |
| C19—C16—H16 | 109.5 | C62—C58—H58 | 109.5 |
| C15—C16—H16 | 109.5 | C57—C58—H58 | 109.5 |
| C18—C16—H16 | 109.5 | C59—C58—H58 | 109.5 |
| C14—C17—C20 | 109.55 (15) | C54—C59—C58 | 110.28 (14) |
| C14—C17—H17A | 109.8 | C54—C59—H59A | 109.6 |
| C20—C17—H17A | 109.8 | C58—C59—H59A | 109.6 |
| C14—C17—H17B | 109.8 | C54—C59—H59B | 109.6 |
| C20—C17—H17B | 109.8 | C58—C59—H59B | 109.6 |
| H17A—C17—H17B | 108.2 | H59A—C59—H59B | 108.1 |
| C12—C18—C16 | 109.87 (14) | C61—C60—C56 | 109.07 (14) |
| C12—C18—H18A | 109.7 | C61—C60—H60A | 109.9 |
| C16—C18—H18A | 109.7 | C56—C60—H60A | 109.9 |
| C12—C18—H18B | 109.7 | C61—C60—H60B | 109.9 |
| C16—C18—H18B | 109.7 | C56—C60—H60B | 109.9 |
| H18A—C18—H18B | 108.2 | H60A—C60—H60B | 108.3 |
| C16—C19—C20 | 109.60 (15) | C60—C61—C63 | 109.44 (14) |
| C16—C19—H19A | 109.7 | C60—C61—C62 | 109.29 (15) |
| C20—C19—H19A | 109.7 | C63—C61—C62 | 109.75 (14) |
| C16—C19—H19B | 109.7 | C60—C61—H61 | 109.5 |
| C20—C19—H19B | 109.7 | C63—C61—H61 | 109.5 |
| H19A—C19—H19B | 108.2 | C62—C61—H61 | 109.5 |
| C17—C20—C19 | 109.64 (16) | C58—C62—C61 | 109.67 (14) |
| C17—C20—C21 | 109.43 (16) | C58—C62—H62A | 109.7 |
| C19—C20—C21 | 109.43 (15) | C61—C62—H62A | 109.7 |
| C17—C20—H20 | 109.4 | C58—C62—H62B | 109.7 |
| C19—C20—H20 | 109.4 | C61—C62—H62B | 109.7 |
| C21—C20—H20 | 109.4 | H62A—C62—H62B | 108.2 |
| C12—C21—C20 | 109.54 (14) | C61—C63—C54 | 110.17 (14) |
| C12—C21—H21A | 109.8 | C61—C63—H63A | 109.6 |
| C20—C21—H21A | 109.8 | C54—C63—H63A | 109.6 |
| C12—C21—H21B | 109.8 | C61—C63—H63B | 109.6 |
| C20—C21—H21B | 109.8 | C54—C63—H63B | 109.6 |
| H21A—C21—H21B | 108.2 | H63A—C63—H63B | 108.1 |
| O2—C22—C31 | 124.78 (15) | O4—C64—C73 | 124.69 (15) |
| O2—C22—C23 | 116.39 (15) | O4—C64—C65 | 116.66 (16) |
| C31—C22—C23 | 118.81 (16) | C73—C64—C65 | 118.63 (16) |
| C24—C23—C22 | 121.34 (17) | C66—C65—C64 | 121.26 (18) |
| C24—C23—H23 | 119.3 | C66—C65—H65 | 119.4 |
| C22—C23—H23 | 119.3 | C64—C65—H65 | 119.4 |
| C23—C24—C25 | 121.70 (17) | C65—C66—C67 | 122.16 (17) |
| C23—C24—H24 | 119.1 | C65—C66—H66 | 118.9 |
| C25—C24—H24 | 119.1 | C67—C66—H66 | 118.9 |
| C26—C25—C24 | 120.98 (16) | C68—C67—C66 | 121.41 (17) |
| C26—C25—C30 | 119.98 (17) | C68—C67—C72 | 119.76 (18) |
| C24—C25—C30 | 119.04 (16) | C66—C67—C72 | 118.79 (16) |
| C27—C26—C25 | 121.35 (17) | C69—C68—C67 | 121.75 (19) |
| C27—C26—H26 | 119.3 | C69—C68—H68 | 119.1 |
| C25—C26—H26 | 119.3 | C67—C68—H68 | 119.1 |
| C26—C27—C28 | 119.25 (17) | C68—C69—C70 | 118.81 (18) |
| C26—C27—H27 | 120.4 | C68—C69—H69 | 120.6 |
| C28—C27—H27 | 120.4 | C70—C69—H69 | 120.6 |
| C29—C28—C27 | 120.68 (18) | C71—C70—C69 | 121.1 (2) |
| C29—C28—H28 | 119.7 | C71—C70—H70 | 119.5 |
| C27—C28—H28 | 119.7 | C69—C70—H70 | 119.5 |
| C28—C29—C30 | 121.78 (17) | C70—C71—C72 | 121.64 (19) |
| C28—C29—H29 | 119.1 | C70—C71—H71 | 119.2 |
| C30—C29—H29 | 119.1 | C72—C71—H71 | 119.2 |
| C29—C30—C25 | 116.92 (16) | C71—C72—C67 | 116.92 (16) |
| C29—C30—C31 | 123.84 (16) | C71—C72—C73 | 123.71 (16) |
| C25—C30—C31 | 119.23 (16) | C67—C72—C73 | 119.34 (16) |
| C22—C31—C32 | 121.74 (15) | C64—C73—C74 | 122.65 (15) |
| C22—C31—C30 | 119.71 (15) | C64—C73—C72 | 119.65 (15) |
| C32—C31—C30 | 118.09 (15) | C74—C73—C72 | 117.69 (15) |
| N2—C32—C31 | 127.25 (16) | N4—C74—C73 | 128.48 (16) |
| N2—C32—H32 | 116.4 | N4—C74—H74 | 115.8 |
| C31—C32—H32 | 116.4 | C73—C74—H74 | 115.8 |
| N2—C33—C42 | 115.05 (13) | N4—C75—C80 | 108.12 (13) |
| N2—C33—C34 | 107.43 (13) | N4—C75—C84 | 112.62 (13) |
| C42—C33—C34 | 108.71 (14) | C80—C75—C84 | 108.37 (13) |
| N2—C33—C38 | 107.47 (13) | N4—C75—C76 | 109.25 (13) |
| C42—C33—C38 | 108.98 (14) | C80—C75—C76 | 108.52 (13) |
| C34—C33—C38 | 109.06 (13) | C84—C75—C76 | 109.87 (14) |
| C35—C34—C33 | 110.33 (14) | C77—C76—C75 | 110.22 (13) |
| C35—C34—H34A | 109.6 | C77—C76—H76A | 109.6 |
| C33—C34—H34A | 109.6 | C75—C76—H76A | 109.6 |
| C35—C34—H34B | 109.6 | C77—C76—H76B | 109.6 |
| C33—C34—H34B | 109.6 | C75—C76—H76B | 109.6 |
| H34A—C34—H34B | 108.1 | H76A—C76—H76B | 108.1 |
| C39—C35—C34 | 109.61 (15) | C78—C77—C83 | 109.92 (14) |
| C39—C35—C36 | 109.33 (16) | C78—C77—C76 | 108.90 (14) |
| C34—C35—C36 | 109.37 (15) | C83—C77—C76 | 109.11 (14) |
| C39—C35—H35 | 109.5 | C78—C77—H77 | 109.6 |
| C34—C35—H35 | 109.5 | C83—C77—H77 | 109.6 |
| C36—C35—H35 | 109.5 | C76—C77—H77 | 109.6 |
| C37—C36—C35 | 109.23 (14) | C77—C78—C79 | 109.62 (14) |
| C37—C36—H36A | 109.8 | C77—C78—H78A | 109.7 |
| C35—C36—H36A | 109.8 | C79—C78—H78A | 109.7 |
| C37—C36—H36B | 109.8 | C77—C78—H78B | 109.7 |
| C35—C36—H36B | 109.8 | C79—C78—H78B | 109.7 |
| H36A—C36—H36B | 108.3 | H78A—C78—H78B | 108.2 |
| C40—C37—C36 | 109.98 (15) | C81—C79—C78 | 109.46 (15) |
| C40—C37—C38 | 109.15 (15) | C81—C79—C80 | 109.03 (14) |
| C36—C37—C38 | 109.70 (15) | C78—C79—C80 | 109.51 (14) |
| C40—C37—H37 | 109.3 | C81—C79—H79 | 109.6 |
| C36—C37—H37 | 109.3 | C78—C79—H79 | 109.6 |
| C38—C37—H37 | 109.3 | C80—C79—H79 | 109.6 |
| C33—C38—C37 | 109.75 (14) | C75—C80—C79 | 110.57 (14) |
| C33—C38—H38A | 109.7 | C75—C80—H80A | 109.5 |
| C37—C38—H38A | 109.7 | C79—C80—H80A | 109.5 |
| C33—C38—H38B | 109.7 | C75—C80—H80B | 109.5 |
| C37—C38—H38B | 109.7 | C79—C80—H80B | 109.5 |
| H38A—C38—H38B | 108.2 | H80A—C80—H80B | 108.1 |
| C41—C39—C35 | 109.38 (15) | C79—C81—C82 | 109.61 (14) |
| C41—C39—H39A | 109.8 | C79—C81—H81A | 109.7 |
| C35—C39—H39A | 109.8 | C82—C81—H81A | 109.7 |
| C41—C39—H39B | 109.8 | C79—C81—H81B | 109.7 |
| C35—C39—H39B | 109.8 | C82—C81—H81B | 109.7 |
| H39A—C39—H39B | 108.2 | H81A—C81—H81B | 108.2 |
| C37—C40—C41 | 109.28 (15) | C83—C82—C81 | 109.61 (15) |
| C37—C40—H40A | 109.8 | C83—C82—C84 | 109.54 (15) |
| C41—C40—H40A | 109.8 | C81—C82—C84 | 109.31 (15) |
| C37—C40—H40B | 109.8 | C83—C82—H82 | 109.5 |
| C41—C40—H40B | 109.8 | C81—C82—H82 | 109.5 |
| H40A—C40—H40B | 108.3 | C84—C82—H82 | 109.5 |
| C39—C41—C40 | 109.48 (15) | C82—C83—C77 | 109.77 (14) |
| C39—C41—C42 | 109.80 (16) | C82—C83—H83A | 109.7 |
| C40—C41—C42 | 109.43 (15) | C77—C83—H83A | 109.7 |
| C39—C41—H41A | 109.4 | C82—C83—H83B | 109.7 |
| C40—C41—H41A | 109.4 | C77—C83—H83B | 109.7 |
| C42—C41—H41A | 109.4 | H83A—C83—H83B | 108.2 |
| C33—C42—C41 | 109.89 (14) | C75—C84—C82 | 109.50 (14) |
| C33—C42—H42A | 109.7 | C75—C84—H84A | 109.8 |
| C41—C42—H42A | 109.7 | C82—C84—H84A | 109.8 |
| C33—C42—H42B | 109.7 | C75—C84—H84B | 109.8 |
| C41—C42—H42B | 109.7 | C82—C84—H84B | 109.8 |
| H42A—C42—H42B | 108.2 | H84A—C84—H84B | 108.2 |
| Co1—O1 | 1.9051 (12) |
| Co1—O2 | 1.9192 (12) |
| Co1—N1 | 1.9962 (14) |
| Co1—N2 | 2.0019 (14) |
| Co2—O3 | 1.9139 (12) |
| Co2—O4 | 1.9194 (12) |
| Co2—N3 | 1.9945 (13) |
| Co2—N4 | 1.9849 (14) |
| O1—Co1—O2 | 115.23 (5) |
| O1—Co1—N1 | 94.93 (5) |
| O2—Co1—N1 | 117.15 (5) |
| O1—Co1—N2 | 115.95 (5) |
| O2—Co1—N2 | 93.16 (5) |
| N1—Co1—N2 | 122.20 (6) |
| O3—Co2—O4 | 114.40 (5) |
| O3—Co2—N3 | 94.94 (5) |
| O3—Co2—N4 | 116.97 (5) |
| O4—Co2—N3 | 115.20 (5) |
| O4—Co2—N4 | 94.63 (5) |
| N3—Co2—N4 | 122.25 (6) |