The racemic title compound, trans-[N,N-bis(2-aminoethyl)-1,2-ethanediamine-κ4N](DL-isoleucinato-N,O)cobalt(III) diperchlorate, [Co(C6H18N4)(C6H12NO2)](ClO4)2, crystallizes in the enantiomorphous space group P212121 with Z = 12 (Z′ = 3). Each of the three cations in the asymmetric unit represents a different chirality of the isoleucine ligand; two of them are R (or D) and the third is the S (or L) enantiomer. The mixture crystallizes in a so-called unbalanced crystallization, in which the cations adopt a chiral array of composition RRS or SSR, depending on the crystal selected for data collection.
Supporting information
CCDC reference: 163899
Data collection: SMART-NT (Bruker, 1998); cell refinement: SMART-NT; data reduction: SAINT+ (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
trans-(DL-Isoleucinato-
N,
O)[tris(2-aminoethyl)amine-
κ4N]cobalt(III) diperchlorate
top
Crystal data top
[Co(C6H18N4)(C6H12NO2)]·2ClO4 | Dx = 1.639 Mg m−3 |
Mr = 534.24 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 989 reflections |
a = 9.4330 (12) Å | θ = 3.8–26.4° |
b = 25.266 (3) Å | µ = 1.10 mm−1 |
c = 27.258 (4) Å | T = 293 K |
V = 6496.4 (14) Å3 | Plate, orange |
Z = 12 | 0.24 × 0.12 × 0.05 mm |
F(000) = 3336 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 13232 independent reflections |
Radiation source: fine-focus sealed tube | 10595 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
φ and ω scans | θmax = 26.4°, θmin = 3.8° |
Absorption correction: multi-scan (Blessing, 1995) | h = −11→11 |
Tmin = 0.779, Tmax = 0.947 | k = −24→31 |
36842 measured reflections | l = −33→34 |
Refinement top
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0652P)2 + 0.2357P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.046 | (Δ/σ)max = 0.042 |
wR(F2) = 0.125 | Δρmax = 0.72 e Å−3 |
S = 1.00 | Δρmin = −0.47 e Å−3 |
13232 reflections | Absolute structure: Flack (1983) |
811 parameters | Absolute structure parameter: 0.005 (13) |
3 restraints | |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.86669 (6) | 0.82265 (2) | 0.921964 (19) | 0.02834 (13) | |
Co2 | 0.95565 (6) | 0.33946 (2) | 0.227477 (18) | 0.02717 (13) | |
Co3 | 0.36450 (6) | 0.11311 (2) | 0.051268 (19) | 0.03008 (13) | |
Cl1 | 0.86572 (14) | 0.76049 (5) | 0.11297 (4) | 0.0475 (3) | |
Cl2 | 0.95511 (16) | 0.54194 (5) | 0.06815 (5) | 0.0584 (3) | |
Cl3 | 0.41576 (19) | 0.50652 (8) | 0.24666 (7) | 0.0767 (5) | |
Cl4 | 0.40763 (16) | 0.25784 (7) | 0.19845 (8) | 0.0750 (5) | |
Cl5 | −0.00439 (15) | 0.23967 (5) | 0.07591 (5) | 0.0491 (3) | |
Cl6 | 0.00074 (15) | 0.01626 (5) | 0.09655 (5) | 0.0516 (3) | |
C1 | 0.9783 (6) | 0.9093 (2) | 0.96918 (18) | 0.0519 (14) | |
H1A | 1.0534 | 0.8891 | 0.9847 | 0.062* | |
H1B | 1.0047 | 0.9464 | 0.9698 | 0.062* | |
C2 | 0.8431 (7) | 0.9015 (2) | 0.99633 (19) | 0.0574 (15) | |
H2A | 0.8603 | 0.9033 | 1.0314 | 0.069* | |
H2B | 0.7763 | 0.9291 | 0.9877 | 0.069* | |
C3 | 1.0989 (6) | 0.8828 (2) | 0.8929 (2) | 0.0581 (14) | |
H3A | 1.1642 | 0.8657 | 0.9154 | 0.070* | |
H3B | 1.1393 | 0.9164 | 0.8830 | 0.070* | |
C4 | 1.0761 (6) | 0.8486 (2) | 0.8489 (2) | 0.0559 (14) | |
H4A | 1.1661 | 0.8353 | 0.8369 | 0.067* | |
H4B | 1.0315 | 0.8688 | 0.8229 | 0.067* | |
C5 | 0.8682 (7) | 0.92891 (18) | 0.88971 (18) | 0.0479 (12) | |
H5A | 0.9273 | 0.9525 | 0.8704 | 0.057* | |
H5B | 0.8147 | 0.9503 | 0.9127 | 0.057* | |
C6 | 0.7665 (6) | 0.90005 (19) | 0.85602 (19) | 0.0483 (12) | |
H6A | 0.6871 | 0.9227 | 0.8478 | 0.058* | |
H6B | 0.8142 | 0.8900 | 0.8259 | 0.058* | |
C7 | 0.9878 (5) | 0.74386 (18) | 0.97586 (15) | 0.0351 (10) | |
C8 | 0.8527 (5) | 0.71627 (18) | 0.95814 (17) | 0.0413 (10) | |
H8A | 0.7933 | 0.7098 | 0.9870 | 0.050* | |
C9 | 0.8836 (5) | 0.66266 (18) | 0.93467 (16) | 0.0415 (11) | |
H9A | 0.9383 | 0.6418 | 0.9584 | 0.050* | |
C10 | 0.9745 (7) | 0.6685 (2) | 0.8883 (2) | 0.0587 (14) | |
H10A | 0.9188 | 0.6863 | 0.8633 | 0.070* | |
H10B | 1.0552 | 0.6909 | 0.8958 | 0.070* | |
C11 | 1.0281 (9) | 0.6163 (3) | 0.8676 (3) | 0.092 (2) | |
H11A | 1.0800 | 0.6228 | 0.8379 | 0.138* | |
H11B | 0.9491 | 0.5935 | 0.8608 | 0.138* | |
H11C | 1.0892 | 0.5996 | 0.8912 | 0.138* | |
C12 | 0.7447 (7) | 0.6334 (3) | 0.9253 (3) | 0.0763 (19) | |
H12A | 0.7644 | 0.5997 | 0.9105 | 0.115* | |
H12B | 0.6863 | 0.6540 | 0.9037 | 0.115* | |
H12C | 0.6960 | 0.6281 | 0.9558 | 0.115* | |
C13 | 0.7526 (6) | 0.4157 (2) | 0.2435 (2) | 0.0504 (13) | |
H13A | 0.7226 | 0.4525 | 0.2434 | 0.060* | |
H13B | 0.7164 | 0.3990 | 0.2730 | 0.060* | |
C14 | 0.6965 (6) | 0.3873 (2) | 0.1980 (2) | 0.0621 (16) | |
H14A | 0.5978 | 0.3779 | 0.2028 | 0.074* | |
H14B | 0.7024 | 0.4107 | 0.1698 | 0.074* | |
C17 | 0.9672 (7) | 0.4477 (2) | 0.2027 (2) | 0.0644 (16) | |
H17A | 0.8945 | 0.4541 | 0.1783 | 0.077* | |
H17B | 0.9934 | 0.4815 | 0.2170 | 0.077* | |
C18 | 1.0942 (7) | 0.4238 (2) | 0.1784 (2) | 0.0555 (15) | |
H18A | 1.1096 | 0.4400 | 0.1466 | 0.067* | |
H18B | 1.1781 | 0.4294 | 0.1983 | 0.067* | |
C19 | 0.8477 (5) | 0.26222 (18) | 0.28620 (15) | 0.0371 (10) | |
C20 | 0.9664 (5) | 0.23295 (18) | 0.25969 (15) | 0.0384 (10) | |
H20A | 1.0497 | 0.2346 | 0.2811 | 0.046* | |
C21 | 0.9375 (5) | 0.17403 (18) | 0.25020 (17) | 0.0420 (11) | |
H21A | 0.9113 | 0.1586 | 0.2819 | 0.050* | |
C22 | 1.0745 (7) | 0.1460 (2) | 0.2340 (3) | 0.0705 (18) | |
H22A | 1.0873 | 0.1516 | 0.1991 | 0.085* | |
H22B | 1.1541 | 0.1623 | 0.2507 | 0.085* | |
C23 | 1.0775 (10) | 0.0883 (3) | 0.2438 (4) | 0.137 (5) | |
H23A | 1.1659 | 0.0738 | 0.2326 | 0.205* | |
H23B | 1.0008 | 0.0715 | 0.2267 | 0.205* | |
H23C | 1.0677 | 0.0822 | 0.2784 | 0.205* | |
C24 | 0.8137 (8) | 0.1651 (3) | 0.2166 (3) | 0.085 (2) | |
H24A | 0.7326 | 0.1839 | 0.2288 | 0.127* | |
H24B | 0.7927 | 0.1280 | 0.2151 | 0.127* | |
H24C | 0.8367 | 0.1778 | 0.1843 | 0.127* | |
C25 | 0.6120 (6) | 0.0554 (3) | 0.0574 (2) | 0.0751 (19) | |
H25A | 0.6980 | 0.0455 | 0.0746 | 0.090* | |
H25B | 0.6344 | 0.0597 | 0.0229 | 0.090* | |
C26 | 0.4998 (7) | 0.0126 (3) | 0.0639 (2) | 0.0725 (19) | |
H26A | 0.5226 | −0.0179 | 0.0438 | 0.087* | |
H26B | 0.4956 | 0.0014 | 0.0979 | 0.087* | |
C27 | 0.6355 (6) | 0.1522 (3) | 0.05980 (19) | 0.0624 (16) | |
H27A | 0.6561 | 0.1482 | 0.0251 | 0.075* | |
H27B | 0.7246 | 0.1551 | 0.0773 | 0.075* | |
C28 | 0.5487 (7) | 0.2005 (3) | 0.0680 (2) | 0.0694 (19) | |
H28A | 0.5880 | 0.2299 | 0.0496 | 0.083* | |
H28B | 0.5493 | 0.2098 | 0.1025 | 0.083* | |
C29 | 0.5482 (6) | 0.1053 (3) | 0.13413 (19) | 0.0645 (17) | |
H29A | 0.6148 | 0.0794 | 0.1468 | 0.077* | |
H29B | 0.5757 | 0.1398 | 0.1466 | 0.077* | |
C30 | 0.4018 (6) | 0.0922 (3) | 0.15192 (19) | 0.0663 (17) | |
H30A | 0.3901 | 0.0541 | 0.1533 | 0.080* | |
H30B | 0.3884 | 0.1062 | 0.1847 | 0.080* | |
C31 | 0.3391 (5) | 0.12224 (17) | −0.04823 (15) | 0.0339 (10) | |
C32 | 0.1892 (5) | 0.13625 (17) | −0.02980 (15) | 0.0320 (9) | |
H32A | 0.1832 | 0.1750 | −0.0291 | 0.038* | |
C33 | 0.0695 (5) | 0.11684 (18) | −0.06341 (14) | 0.0367 (10) | |
H33A | 0.0829 | 0.1341 | −0.0953 | 0.044* | |
C34 | −0.0745 (5) | 0.1346 (3) | −0.0439 (2) | 0.0584 (15) | |
H34A | −0.0925 | 0.1170 | −0.0129 | 0.070* | |
H34B | −0.0713 | 0.1724 | −0.0376 | 0.070* | |
C35 | −0.1954 (7) | 0.1231 (4) | −0.0786 (3) | 0.095 (3) | |
H35A | −0.2827 | 0.1353 | −0.0644 | 0.143* | |
H35B | −0.2012 | 0.0856 | −0.0842 | 0.143* | |
H35C | −0.1794 | 0.1410 | −0.1091 | 0.143* | |
C36 | 0.0750 (7) | 0.0578 (2) | −0.0722 (2) | 0.0567 (14) | |
H36A | −0.0011 | 0.0477 | −0.0936 | 0.085* | |
H36B | 0.0655 | 0.0395 | −0.0415 | 0.085* | |
H36C | 0.1640 | 0.0487 | −0.0870 | 0.085* | |
N1 | 0.9601 (4) | 0.89139 (15) | 0.91734 (14) | 0.0400 (9) | |
N2 | 0.7835 (4) | 0.84895 (14) | 0.98342 (13) | 0.0394 (9) | |
H2C | 0.6889 | 0.8516 | 0.9800 | 0.047* | |
H2D | 0.8015 | 0.8258 | 1.0078 | 0.047* | |
N3 | 0.9825 (4) | 0.80359 (15) | 0.86389 (14) | 0.0384 (9) | |
H3C | 1.0363 | 0.7752 | 0.8710 | 0.046* | |
H3D | 0.9249 | 0.7949 | 0.8388 | 0.046* | |
N4 | 0.7162 (4) | 0.85241 (14) | 0.88236 (13) | 0.0363 (8) | |
H4C | 0.6862 | 0.8281 | 0.8605 | 0.044* | |
H4D | 0.6425 | 0.8611 | 0.9017 | 0.044* | |
N5 | 0.7748 (4) | 0.75365 (13) | 0.92577 (13) | 0.0338 (8) | |
H5C | 0.6860 | 0.7578 | 0.9372 | 0.041* | |
H5D | 0.7688 | 0.7397 | 0.8954 | 0.041* | |
N6 | 0.9081 (4) | 0.41240 (15) | 0.24223 (13) | 0.0383 (9) | |
N7 | 0.7806 (4) | 0.33913 (15) | 0.18872 (13) | 0.0371 (8) | |
H7A | 0.8022 | 0.3372 | 0.1566 | 0.045* | |
H7B | 0.7288 | 0.3104 | 0.1965 | 0.045* | |
N8 | 1.1141 (4) | 0.34843 (16) | 0.27369 (14) | 0.0453 (9) | |
H8B | 1.1074 | 0.3239 | 0.2975 | 0.054* | |
H8C | 1.1964 | 0.3432 | 0.2577 | 0.054* | |
N9 | 1.0669 (4) | 0.36678 (14) | 0.17270 (13) | 0.0352 (8) | |
H9B | 1.1499 | 0.3493 | 0.1711 | 0.042* | |
H9C | 1.0198 | 0.3611 | 0.1445 | 0.042* | |
N10 | 1.0009 (4) | 0.26477 (13) | 0.21540 (12) | 0.0342 (8) | |
H10C | 0.9505 | 0.2529 | 0.1896 | 0.041* | |
H10D | 1.0936 | 0.2614 | 0.2082 | 0.041* | |
N11 | 0.5555 (4) | 0.10580 (19) | 0.07762 (15) | 0.0504 (11) | |
N12 | 0.3618 (5) | 0.03546 (15) | 0.04860 (16) | 0.0507 (10) | |
H12D | 0.2929 | 0.0232 | 0.0684 | 0.061* | |
H12E | 0.3420 | 0.0250 | 0.0178 | 0.061* | |
N13 | 0.4001 (4) | 0.18992 (16) | 0.05149 (15) | 0.0448 (10) | |
H13C | 0.3872 | 0.2031 | 0.0211 | 0.054* | |
H13D | 0.3386 | 0.2060 | 0.0718 | 0.054* | |
N14 | 0.2972 (5) | 0.11469 (17) | 0.11918 (12) | 0.0430 (9) | |
H14C | 0.2794 | 0.1484 | 0.1280 | 0.052* | |
H14D | 0.2159 | 0.0963 | 0.1215 | 0.052* | |
N15 | 0.1770 (4) | 0.11816 (15) | 0.02141 (11) | 0.0317 (8) | |
H15E | 0.1344 | 0.0863 | 0.0222 | 0.038* | |
H15F | 0.1233 | 0.1411 | 0.0385 | 0.038* | |
O1 | 1.0087 (3) | 0.79204 (12) | 0.96235 (12) | 0.0408 (8) | |
O2 | 1.0638 (4) | 0.72004 (14) | 1.00467 (12) | 0.0506 (9) | |
O3 | 0.8412 (3) | 0.31199 (11) | 0.27908 (10) | 0.0368 (7) | |
O4 | 0.7691 (4) | 0.23810 (13) | 0.31537 (11) | 0.0449 (8) | |
O5 | 0.4302 (3) | 0.11244 (13) | −0.01475 (10) | 0.0368 (7) | |
O6 | 0.3649 (4) | 0.12278 (13) | −0.09249 (10) | 0.0439 (8) | |
O7 | 0.9492 (9) | 0.7162 (3) | 0.1165 (2) | 0.158 (3) | |
O8 | 0.7716 (5) | 0.7653 (2) | 0.15368 (14) | 0.0770 (13) | |
O9 | 0.7931 (7) | 0.7610 (4) | 0.07151 (19) | 0.179 (4) | |
O10 | 0.9580 (11) | 0.8011 (4) | 0.1160 (4) | 0.231 (6) | |
O11 | 1.0651 (7) | 0.5057 (2) | 0.0602 (3) | 0.128 (2) | |
O12 | 0.9267 (8) | 0.5437 (3) | 0.11890 (19) | 0.128 (2) | |
O13 | 1.0039 (7) | 0.5906 (2) | 0.0530 (2) | 0.113 (2) | |
O14 | 0.8312 (5) | 0.5288 (2) | 0.0421 (2) | 0.0985 (17) | |
O15 | 0.4650 (11) | 0.4920 (3) | 0.2921 (2) | 0.146 (3) | |
O16 | 0.4995 (13) | 0.5469 (6) | 0.2340 (4) | 0.296 (9) | |
O17 | 0.2718 (8) | 0.5212 (3) | 0.2429 (4) | 0.156 (3) | |
O18 | 0.4260 (12) | 0.4677 (6) | 0.2171 (5) | 0.312 (10) | |
O19 | 0.400 (2) | 0.2313 (7) | 0.2424 (4) | 0.341 (11) | |
O20 | 0.3375 (9) | 0.3030 (4) | 0.2076 (3) | 0.170 (4) | |
O21 | 0.5384 (6) | 0.2621 (3) | 0.1842 (3) | 0.156 (3) | |
O22 | 0.3253 (7) | 0.2267 (3) | 0.1666 (3) | 0.173 (4) | |
O23 | −0.1139 (8) | 0.2455 (2) | 0.0406 (2) | 0.121 (2) | |
O24 | 0.0134 (7) | 0.18625 (17) | 0.08928 (18) | 0.0968 (18) | |
O25 | 0.1144 (9) | 0.2536 (4) | 0.0440 (4) | 0.204 (5) | |
O26 | −0.0318 (18) | 0.2693 (3) | 0.11201 (18) | 0.307 (10) | |
O27 | 0.1322 (5) | 0.0058 (2) | 0.12165 (16) | 0.0865 (15) | |
O28 | 0.0255 (8) | 0.0123 (2) | 0.04534 (15) | 0.117 (2) | |
O29 | −0.1083 (6) | −0.0173 (2) | 0.11138 (19) | 0.1025 (19) | |
O30 | −0.0307 (7) | 0.0697 (2) | 0.1052 (3) | 0.119 (2) | |
C15A | 0.9634 (8) | 0.4203 (4) | 0.2938 (3) | 0.044 (2)* | 0.726 (18) |
H15A | 0.9582 | 0.4574 | 0.3026 | 0.053* | 0.726 (18) |
H15B | 0.9059 | 0.4004 | 0.3168 | 0.053* | 0.726 (18) |
C16A | 1.1152 (10) | 0.4016 (3) | 0.2962 (4) | 0.053 (2)* | 0.726 (18) |
H16A | 1.1770 | 0.4252 | 0.2781 | 0.063* | 0.726 (18) |
H16B | 1.1475 | 0.3998 | 0.3299 | 0.063* | 0.726 (18) |
C15B | 1.001 (2) | 0.4366 (6) | 0.2815 (6) | 0.038 (5)* | 0.274 (18) |
H15C | 1.0734 | 0.4586 | 0.2666 | 0.045* | 0.274 (18) |
H15D | 0.9444 | 0.4585 | 0.3032 | 0.045* | 0.274 (18) |
C16B | 1.067 (2) | 0.3928 (6) | 0.3093 (6) | 0.036 (5)* | 0.274 (18) |
H16C | 0.9998 | 0.3787 | 0.3328 | 0.043* | 0.274 (18) |
H16D | 1.1487 | 0.4059 | 0.3272 | 0.043* | 0.274 (18) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0273 (3) | 0.0270 (3) | 0.0307 (3) | −0.0018 (2) | −0.0034 (2) | −0.0029 (2) |
Co2 | 0.0298 (3) | 0.0297 (3) | 0.0220 (3) | −0.0002 (2) | 0.0013 (2) | 0.0006 (2) |
Co3 | 0.0288 (3) | 0.0367 (3) | 0.0247 (3) | −0.0007 (3) | −0.0015 (2) | 0.0024 (2) |
Cl1 | 0.0393 (6) | 0.0658 (8) | 0.0375 (6) | −0.0037 (6) | −0.0033 (5) | −0.0050 (5) |
Cl2 | 0.0565 (8) | 0.0498 (7) | 0.0690 (9) | −0.0119 (7) | 0.0004 (7) | −0.0090 (6) |
Cl3 | 0.0661 (10) | 0.0955 (13) | 0.0686 (10) | 0.0137 (9) | −0.0117 (8) | 0.0045 (9) |
Cl4 | 0.0420 (8) | 0.0809 (11) | 0.1022 (13) | 0.0011 (8) | 0.0110 (8) | −0.0078 (10) |
Cl5 | 0.0612 (8) | 0.0376 (6) | 0.0485 (7) | 0.0088 (6) | −0.0033 (6) | −0.0030 (5) |
Cl6 | 0.0537 (8) | 0.0523 (7) | 0.0489 (7) | −0.0119 (6) | −0.0043 (6) | 0.0162 (6) |
C1 | 0.067 (4) | 0.044 (3) | 0.045 (3) | −0.019 (3) | −0.016 (3) | −0.007 (2) |
C2 | 0.086 (4) | 0.039 (3) | 0.048 (3) | −0.008 (3) | −0.002 (3) | −0.015 (2) |
C3 | 0.041 (3) | 0.062 (4) | 0.071 (4) | −0.014 (3) | 0.001 (3) | 0.000 (3) |
C4 | 0.040 (3) | 0.064 (3) | 0.064 (3) | 0.000 (3) | 0.013 (2) | −0.001 (3) |
C5 | 0.067 (3) | 0.027 (2) | 0.049 (3) | −0.006 (2) | −0.007 (3) | 0.004 (2) |
C6 | 0.049 (3) | 0.042 (3) | 0.053 (3) | 0.002 (2) | −0.005 (2) | 0.003 (2) |
C7 | 0.036 (2) | 0.039 (2) | 0.030 (2) | 0.007 (2) | −0.0120 (18) | −0.0033 (18) |
C8 | 0.043 (3) | 0.038 (2) | 0.043 (3) | −0.002 (2) | −0.002 (2) | −0.0008 (19) |
C9 | 0.048 (3) | 0.034 (2) | 0.042 (2) | 0.002 (2) | −0.006 (2) | 0.0007 (19) |
C10 | 0.065 (4) | 0.045 (3) | 0.065 (3) | 0.002 (3) | 0.009 (3) | −0.007 (3) |
C11 | 0.106 (6) | 0.056 (4) | 0.114 (6) | 0.011 (4) | 0.025 (5) | −0.020 (4) |
C12 | 0.066 (4) | 0.062 (4) | 0.101 (5) | −0.024 (3) | 0.001 (4) | −0.013 (4) |
C13 | 0.046 (3) | 0.051 (3) | 0.054 (3) | 0.020 (3) | 0.010 (2) | 0.002 (2) |
C14 | 0.047 (3) | 0.065 (4) | 0.073 (4) | 0.022 (3) | −0.021 (3) | −0.017 (3) |
C17 | 0.072 (4) | 0.035 (3) | 0.086 (4) | 0.007 (3) | 0.023 (3) | 0.008 (3) |
C18 | 0.077 (4) | 0.040 (3) | 0.049 (3) | −0.015 (3) | 0.018 (3) | 0.000 (2) |
C19 | 0.041 (3) | 0.043 (3) | 0.027 (2) | −0.001 (2) | 0.0036 (19) | 0.0014 (18) |
C20 | 0.041 (3) | 0.042 (3) | 0.032 (2) | −0.001 (2) | 0.0050 (19) | 0.0032 (18) |
C21 | 0.053 (3) | 0.031 (2) | 0.042 (2) | 0.000 (2) | 0.012 (2) | 0.004 (2) |
C22 | 0.078 (4) | 0.051 (3) | 0.082 (4) | 0.009 (3) | 0.030 (4) | 0.012 (3) |
C23 | 0.120 (8) | 0.057 (5) | 0.232 (12) | 0.016 (5) | 0.089 (8) | 0.030 (6) |
C24 | 0.096 (5) | 0.065 (4) | 0.092 (5) | −0.022 (4) | −0.006 (4) | −0.007 (4) |
C25 | 0.039 (3) | 0.109 (5) | 0.078 (4) | 0.030 (4) | 0.000 (3) | 0.011 (4) |
C26 | 0.084 (5) | 0.061 (4) | 0.073 (4) | 0.041 (4) | −0.003 (3) | 0.012 (3) |
C27 | 0.034 (3) | 0.106 (5) | 0.047 (3) | −0.023 (3) | −0.004 (2) | 0.009 (3) |
C28 | 0.073 (4) | 0.085 (4) | 0.050 (3) | −0.052 (4) | −0.007 (3) | 0.009 (3) |
C29 | 0.051 (3) | 0.101 (5) | 0.041 (3) | −0.018 (3) | −0.016 (3) | 0.024 (3) |
C30 | 0.058 (4) | 0.107 (5) | 0.034 (3) | −0.006 (3) | −0.011 (2) | 0.017 (3) |
C31 | 0.036 (2) | 0.033 (2) | 0.032 (2) | −0.0014 (18) | 0.0015 (19) | 0.0024 (18) |
C32 | 0.035 (2) | 0.031 (2) | 0.030 (2) | 0.0004 (18) | −0.0003 (17) | −0.0013 (17) |
C33 | 0.042 (3) | 0.045 (3) | 0.023 (2) | 0.000 (2) | −0.0055 (17) | −0.0015 (18) |
C34 | 0.037 (3) | 0.089 (4) | 0.050 (3) | 0.012 (3) | −0.010 (2) | −0.005 (3) |
C35 | 0.047 (3) | 0.174 (8) | 0.065 (4) | 0.016 (4) | −0.016 (3) | −0.015 (5) |
C36 | 0.068 (4) | 0.044 (3) | 0.057 (3) | −0.014 (3) | −0.005 (3) | −0.002 (2) |
N1 | 0.040 (2) | 0.036 (2) | 0.044 (2) | −0.0087 (18) | −0.0051 (18) | −0.0025 (17) |
N2 | 0.044 (2) | 0.036 (2) | 0.038 (2) | −0.0061 (18) | −0.0012 (17) | −0.0064 (16) |
N3 | 0.034 (2) | 0.042 (2) | 0.040 (2) | −0.0008 (17) | −0.0002 (17) | −0.0011 (16) |
N4 | 0.037 (2) | 0.0322 (19) | 0.040 (2) | 0.0049 (16) | −0.0049 (16) | −0.0037 (16) |
N5 | 0.0309 (18) | 0.0348 (19) | 0.0358 (19) | −0.0007 (16) | −0.0049 (16) | −0.0045 (16) |
N6 | 0.044 (2) | 0.037 (2) | 0.034 (2) | 0.0060 (17) | 0.0006 (16) | −0.0076 (16) |
N7 | 0.038 (2) | 0.040 (2) | 0.0334 (19) | −0.0008 (18) | 0.0004 (16) | −0.0002 (16) |
N8 | 0.045 (2) | 0.055 (2) | 0.036 (2) | 0.002 (2) | −0.0086 (19) | −0.0034 (18) |
N9 | 0.036 (2) | 0.038 (2) | 0.0313 (18) | −0.0021 (16) | 0.0069 (16) | 0.0017 (15) |
N10 | 0.036 (2) | 0.0341 (19) | 0.0323 (19) | −0.0026 (16) | 0.0089 (15) | 0.0021 (15) |
N11 | 0.028 (2) | 0.080 (3) | 0.043 (2) | −0.005 (2) | −0.0058 (19) | 0.010 (2) |
N12 | 0.061 (3) | 0.042 (2) | 0.050 (2) | 0.006 (2) | 0.005 (2) | 0.0055 (18) |
N13 | 0.052 (2) | 0.048 (2) | 0.034 (2) | −0.0084 (19) | 0.0010 (18) | −0.0028 (17) |
N14 | 0.050 (2) | 0.051 (2) | 0.0285 (19) | 0.000 (2) | −0.0004 (17) | 0.0016 (17) |
N15 | 0.0285 (18) | 0.040 (2) | 0.0263 (16) | −0.0013 (15) | 0.0014 (14) | −0.0009 (15) |
O1 | 0.0386 (18) | 0.0389 (18) | 0.0448 (18) | −0.0038 (14) | −0.0114 (14) | −0.0036 (14) |
O2 | 0.050 (2) | 0.053 (2) | 0.0487 (19) | 0.0112 (17) | −0.0165 (17) | −0.0006 (16) |
O3 | 0.0448 (19) | 0.0351 (16) | 0.0305 (15) | 0.0018 (14) | 0.0121 (14) | 0.0011 (12) |
O4 | 0.049 (2) | 0.0483 (19) | 0.0370 (17) | −0.0019 (16) | 0.0133 (15) | 0.0136 (15) |
O5 | 0.0298 (16) | 0.0506 (19) | 0.0299 (15) | 0.0024 (14) | 0.0012 (13) | 0.0035 (13) |
O6 | 0.0456 (18) | 0.060 (2) | 0.0256 (15) | −0.0048 (17) | 0.0113 (15) | −0.0009 (14) |
O7 | 0.172 (7) | 0.185 (7) | 0.115 (5) | 0.120 (6) | 0.037 (5) | 0.027 (5) |
O8 | 0.070 (3) | 0.109 (4) | 0.052 (2) | 0.012 (3) | 0.015 (2) | −0.007 (2) |
O9 | 0.113 (5) | 0.370 (13) | 0.053 (3) | 0.097 (7) | −0.034 (3) | −0.055 (5) |
O10 | 0.170 (8) | 0.184 (8) | 0.338 (14) | −0.107 (7) | 0.144 (9) | −0.113 (9) |
O11 | 0.094 (4) | 0.094 (4) | 0.197 (7) | 0.016 (3) | 0.005 (5) | −0.027 (4) |
O12 | 0.147 (6) | 0.176 (7) | 0.063 (3) | 0.007 (5) | 0.014 (4) | 0.004 (4) |
O13 | 0.131 (5) | 0.076 (3) | 0.132 (4) | −0.055 (3) | −0.040 (4) | 0.029 (3) |
O14 | 0.069 (3) | 0.109 (4) | 0.118 (4) | −0.030 (3) | −0.004 (3) | −0.047 (3) |
O15 | 0.218 (9) | 0.132 (5) | 0.088 (4) | 0.004 (6) | −0.037 (5) | 0.021 (4) |
O16 | 0.239 (11) | 0.420 (17) | 0.228 (10) | −0.225 (13) | −0.135 (9) | 0.230 (12) |
O17 | 0.097 (5) | 0.102 (5) | 0.269 (9) | 0.027 (4) | 0.005 (6) | 0.039 (5) |
O18 | 0.191 (10) | 0.434 (18) | 0.310 (13) | 0.190 (12) | −0.143 (10) | −0.290 (14) |
O19 | 0.45 (3) | 0.44 (2) | 0.137 (8) | −0.14 (2) | −0.095 (12) | 0.114 (11) |
O20 | 0.148 (7) | 0.201 (8) | 0.160 (7) | 0.102 (6) | −0.014 (5) | −0.068 (6) |
O21 | 0.050 (3) | 0.172 (6) | 0.246 (8) | −0.031 (4) | 0.033 (4) | −0.121 (6) |
O22 | 0.106 (5) | 0.210 (8) | 0.203 (8) | −0.096 (5) | 0.032 (5) | −0.098 (7) |
O23 | 0.171 (6) | 0.092 (4) | 0.100 (4) | −0.025 (4) | −0.067 (4) | 0.027 (3) |
O24 | 0.152 (5) | 0.049 (2) | 0.089 (3) | 0.039 (3) | 0.031 (3) | 0.011 (2) |
O25 | 0.120 (6) | 0.234 (10) | 0.257 (11) | −0.043 (7) | 0.000 (7) | 0.126 (9) |
O26 | 0.76 (3) | 0.125 (5) | 0.038 (3) | 0.225 (11) | −0.026 (7) | −0.014 (3) |
O27 | 0.059 (3) | 0.122 (4) | 0.079 (3) | −0.012 (3) | −0.008 (2) | 0.041 (3) |
O28 | 0.163 (6) | 0.147 (5) | 0.040 (2) | −0.082 (5) | −0.004 (3) | 0.005 (3) |
O29 | 0.078 (3) | 0.124 (4) | 0.106 (4) | −0.048 (3) | −0.017 (3) | 0.062 (3) |
O30 | 0.107 (5) | 0.073 (3) | 0.177 (6) | 0.008 (3) | 0.015 (5) | −0.016 (4) |
Geometric parameters (Å, º) top
Co1—O1 | 1.899 (3) | C5—N1 | 1.489 (6) |
Co1—N4 | 1.935 (4) | C5—C6 | 1.515 (7) |
Co1—N5 | 1.950 (3) | C6—N4 | 1.480 (6) |
Co1—N1 | 1.952 (4) | C7—O2 | 1.222 (5) |
Co1—N2 | 1.966 (4) | C7—O1 | 1.287 (5) |
Co1—N3 | 1.983 (4) | C7—C8 | 1.530 (7) |
Co2—O3 | 1.904 (3) | C8—N5 | 1.487 (6) |
Co2—N6 | 1.939 (4) | C8—C9 | 1.526 (6) |
Co2—N9 | 1.951 (3) | C9—C12 | 1.526 (8) |
Co2—N7 | 1.961 (4) | C9—C10 | 1.534 (7) |
Co2—N10 | 1.962 (4) | C10—C11 | 1.520 (8) |
Co2—N8 | 1.968 (4) | C13—N6 | 1.470 (7) |
Co3—O5 | 1.903 (3) | C13—C14 | 1.528 (7) |
Co3—N11 | 1.949 (4) | C14—N7 | 1.475 (6) |
Co3—N15 | 1.951 (3) | C17—C18 | 1.497 (8) |
Co3—N14 | 1.957 (4) | C17—N6 | 1.505 (7) |
Co3—N12 | 1.963 (4) | C18—N9 | 1.471 (6) |
Co3—N13 | 1.970 (4) | C19—O4 | 1.246 (5) |
Cl1—O9 | 1.321 (5) | C19—O3 | 1.274 (5) |
Cl1—O10 | 1.349 (7) | C19—C20 | 1.524 (6) |
Cl1—O7 | 1.372 (6) | C20—N10 | 1.487 (5) |
Cl1—O8 | 1.426 (4) | C20—C21 | 1.535 (6) |
Cl2—O13 | 1.377 (5) | C21—C24 | 1.501 (8) |
Cl2—O11 | 1.401 (6) | C21—C22 | 1.539 (8) |
Cl2—O14 | 1.408 (5) | C22—C23 | 1.483 (9) |
Cl2—O12 | 1.410 (5) | C25—N11 | 1.485 (8) |
Cl3—O18 | 1.274 (8) | C25—C26 | 1.523 (10) |
Cl3—O16 | 1.336 (8) | C26—N12 | 1.484 (7) |
Cl3—O15 | 1.372 (6) | C27—N11 | 1.476 (7) |
Cl3—O17 | 1.412 (7) | C27—C28 | 1.487 (9) |
Cl4—O21 | 1.298 (6) | C28—N13 | 1.496 (7) |
Cl4—O20 | 1.343 (7) | C29—C30 | 1.501 (8) |
Cl4—O19 | 1.374 (10) | C29—N11 | 1.542 (7) |
Cl4—O22 | 1.405 (6) | C30—N14 | 1.447 (6) |
Cl5—O26 | 1.264 (5) | C31—O6 | 1.231 (5) |
Cl5—O24 | 1.408 (4) | C31—O5 | 1.278 (5) |
Cl5—O23 | 1.419 (6) | C31—C32 | 1.542 (6) |
Cl5—O25 | 1.461 (8) | C32—N15 | 1.473 (5) |
Cl6—O29 | 1.394 (5) | C32—C33 | 1.534 (6) |
Cl6—O30 | 1.403 (5) | C33—C36 | 1.512 (7) |
Cl6—O28 | 1.419 (5) | C33—C34 | 1.526 (7) |
Cl6—O27 | 1.441 (5) | C34—C35 | 1.510 (8) |
C1—C2 | 1.488 (8) | N6—C15A | 1.512 (7) |
C1—N1 | 1.493 (6) | N6—C15B | 1.512 (13) |
C2—N2 | 1.484 (6) | N8—C16A | 1.476 (8) |
C3—N1 | 1.485 (7) | N8—C16B | 1.547 (14) |
C3—C4 | 1.494 (8) | C15A—C16A | 1.510 (10) |
C4—N3 | 1.497 (6) | C15B—C16B | 1.480 (16) |
| | | |
O1—Co1—N4 | 177.69 (16) | N1—C5—C6 | 111.7 (4) |
O1—Co1—N5 | 85.34 (14) | N4—C6—C5 | 107.5 (4) |
N4—Co1—N5 | 92.91 (15) | O2—C7—O1 | 124.1 (4) |
O1—Co1—N1 | 94.67 (15) | O2—C7—C8 | 117.8 (4) |
N4—Co1—N1 | 87.10 (16) | O1—C7—C8 | 117.9 (4) |
N5—Co1—N1 | 179.20 (17) | N5—C8—C9 | 114.2 (4) |
O1—Co1—N2 | 85.72 (16) | N5—C8—C7 | 108.0 (4) |
N4—Co1—N2 | 92.93 (17) | C9—C8—C7 | 112.2 (4) |
N5—Co1—N2 | 94.56 (15) | C8—C9—C12 | 109.6 (5) |
N1—Co1—N2 | 86.24 (16) | C8—C9—C10 | 111.5 (4) |
O1—Co1—N3 | 88.58 (16) | C12—C9—C10 | 112.8 (5) |
N4—Co1—N3 | 93.05 (16) | C11—C10—C9 | 114.0 (5) |
N5—Co1—N3 | 94.03 (16) | N6—C13—C14 | 107.4 (4) |
N1—Co1—N3 | 85.17 (16) | N7—C14—C13 | 109.9 (4) |
N2—Co1—N3 | 169.26 (16) | C18—C17—N6 | 112.0 (4) |
O3—Co2—N6 | 93.56 (15) | N9—C18—C17 | 107.5 (4) |
O3—Co2—N9 | 177.66 (15) | O4—C19—O3 | 123.4 (4) |
N6—Co2—N9 | 86.95 (16) | O4—C19—C20 | 120.2 (4) |
O3—Co2—N7 | 85.35 (14) | O3—C19—C20 | 116.2 (4) |
N6—Co2—N7 | 85.45 (16) | N10—C20—C19 | 106.5 (4) |
N9—Co2—N7 | 92.42 (16) | N10—C20—C21 | 115.2 (4) |
O3—Co2—N10 | 84.07 (13) | C19—C20—C21 | 114.8 (4) |
N6—Co2—N10 | 177.51 (15) | C24—C21—C20 | 112.7 (4) |
N9—Co2—N10 | 95.45 (15) | C24—C21—C22 | 114.1 (5) |
N7—Co2—N10 | 95.09 (16) | C20—C21—C22 | 110.2 (4) |
O3—Co2—N8 | 89.99 (16) | C23—C22—C21 | 114.6 (5) |
N6—Co2—N8 | 86.18 (17) | N11—C25—C26 | 108.5 (5) |
N9—Co2—N8 | 92.33 (17) | N12—C26—C25 | 107.5 (4) |
N7—Co2—N8 | 170.15 (16) | N11—C27—C28 | 108.7 (4) |
N10—Co2—N8 | 93.05 (16) | C27—C28—N13 | 108.9 (5) |
O5—Co3—N11 | 92.67 (15) | C30—C29—N11 | 111.4 (4) |
O5—Co3—N15 | 84.33 (13) | N14—C30—C29 | 109.9 (4) |
N11—Co3—N15 | 176.59 (17) | O6—C31—O5 | 124.7 (4) |
O5—Co3—N14 | 179.33 (16) | O6—C31—C32 | 119.9 (4) |
N11—Co3—N14 | 87.31 (18) | O5—C31—C32 | 115.4 (3) |
N15—Co3—N14 | 95.70 (16) | N15—C32—C33 | 114.2 (3) |
O5—Co3—N12 | 87.72 (16) | N15—C32—C31 | 108.0 (3) |
N11—Co3—N12 | 86.0 (2) | C33—C32—C31 | 114.0 (3) |
N15—Co3—N12 | 92.20 (18) | C36—C33—C34 | 112.1 (5) |
N14—Co3—N12 | 92.95 (18) | C36—C33—C32 | 112.6 (4) |
O5—Co3—N13 | 87.49 (15) | C34—C33—C32 | 110.6 (4) |
N11—Co3—N13 | 86.25 (19) | C35—C34—C33 | 113.4 (5) |
N15—Co3—N13 | 95.24 (17) | C3—N1—C5 | 112.3 (4) |
N14—Co3—N13 | 91.84 (17) | C3—N1—C1 | 111.6 (4) |
N12—Co3—N13 | 170.71 (19) | C5—N1—C1 | 110.7 (4) |
O9—Cl1—O10 | 112.3 (8) | C3—N1—Co1 | 107.2 (3) |
O9—Cl1—O7 | 111.4 (5) | C5—N1—Co1 | 109.7 (3) |
O10—Cl1—O7 | 104.3 (7) | C1—N1—Co1 | 105.1 (3) |
O9—Cl1—O8 | 110.0 (4) | C2—N2—Co1 | 110.7 (3) |
O10—Cl1—O8 | 106.8 (4) | C4—N3—Co1 | 111.0 (3) |
O7—Cl1—O8 | 111.8 (4) | C6—N4—Co1 | 110.6 (3) |
O13—Cl2—O11 | 106.9 (4) | C8—N5—Co1 | 112.3 (3) |
O13—Cl2—O14 | 109.8 (4) | C13—N6—C17 | 110.6 (4) |
O11—Cl2—O14 | 112.5 (3) | C13—N6—C15A | 108.4 (5) |
O13—Cl2—O12 | 109.2 (4) | C17—N6—C15A | 117.3 (5) |
O11—Cl2—O12 | 108.2 (5) | C13—N6—C15B | 122.6 (9) |
O14—Cl2—O12 | 110.1 (4) | C17—N6—C15B | 92.9 (9) |
O18—Cl3—O16 | 112.4 (11) | C15A—N6—C15B | 24.4 (7) |
O18—Cl3—O15 | 109.8 (8) | C13—N6—Co2 | 106.9 (3) |
O16—Cl3—O15 | 103.7 (5) | C17—N6—Co2 | 109.2 (3) |
O18—Cl3—O17 | 103.3 (6) | C15A—N6—Co2 | 103.8 (4) |
O16—Cl3—O17 | 110.4 (7) | C15B—N6—Co2 | 113.4 (6) |
O15—Cl3—O17 | 117.5 (6) | C14—N7—Co2 | 110.9 (3) |
O21—Cl4—O20 | 116.9 (6) | C16A—N8—C16B | 23.4 (7) |
O21—Cl4—O19 | 110.4 (9) | C16A—N8—Co2 | 112.1 (4) |
O20—Cl4—O19 | 103.2 (10) | C16B—N8—Co2 | 105.5 (7) |
O21—Cl4—O22 | 112.8 (4) | C18—N9—Co2 | 111.1 (3) |
O20—Cl4—O22 | 108.6 (5) | C20—N10—Co2 | 109.6 (3) |
O19—Cl4—O22 | 103.7 (8) | C27—N11—C25 | 112.1 (5) |
O26—Cl5—O24 | 113.0 (4) | C27—N11—C29 | 111.0 (4) |
O26—Cl5—O23 | 108.5 (7) | C25—N11—C29 | 112.3 (5) |
O24—Cl5—O23 | 111.2 (3) | C27—N11—Co3 | 106.0 (3) |
O26—Cl5—O25 | 118.5 (9) | C25—N11—Co3 | 106.0 (3) |
O24—Cl5—O25 | 107.0 (5) | C29—N11—Co3 | 109.1 (3) |
O23—Cl5—O25 | 97.5 (5) | C26—N12—Co3 | 111.5 (4) |
O29—Cl6—O30 | 112.4 (4) | C28—N13—Co3 | 109.7 (4) |
O29—Cl6—O28 | 111.3 (3) | C30—N14—Co3 | 110.8 (3) |
O30—Cl6—O28 | 105.6 (4) | C32—N15—Co3 | 110.2 (3) |
O29—Cl6—O27 | 112.7 (3) | C7—O1—Co1 | 116.3 (3) |
O30—Cl6—O27 | 106.2 (4) | C19—O3—Co2 | 116.4 (3) |
O28—Cl6—O27 | 108.2 (4) | C31—O5—Co3 | 117.0 (3) |
C2—C1—N1 | 109.4 (4) | C16A—C15A—N6 | 109.1 (6) |
N2—C2—C1 | 109.0 (4) | N8—C16A—C15A | 105.0 (6) |
N1—C3—C4 | 108.6 (4) | C16B—C15B—N6 | 107.6 (12) |
C3—C4—N3 | 107.7 (4) | C15B—C16B—N8 | 110.0 (12) |
| | | |
N1—C1—C2—N2 | 43.5 (6) | O3—Co2—N6—C15B | 85.6 (10) |
N1—C3—C4—N3 | −45.9 (6) | N9—Co2—N6—C15B | −96.7 (10) |
N1—C5—C6—N4 | 39.2 (6) | N7—Co2—N6—C15B | 170.6 (10) |
O2—C7—C8—N5 | 177.1 (4) | N8—Co2—N6—C15B | −4.2 (10) |
O1—C7—C8—N5 | 2.1 (5) | C13—C14—N7—Co2 | −13.8 (6) |
O2—C7—C8—C9 | −56.1 (6) | O3—Co2—N7—C14 | 83.8 (4) |
O1—C7—C8—C9 | 128.9 (4) | N6—Co2—N7—C14 | −10.2 (4) |
N5—C8—C9—C12 | −65.7 (6) | N9—Co2—N7—C14 | −96.9 (4) |
C7—C8—C9—C12 | 171.0 (4) | N10—Co2—N7—C14 | 167.4 (4) |
N5—C8—C9—C10 | 60.0 (6) | O3—Co2—N8—C16A | −91.8 (5) |
C7—C8—C9—C10 | −63.3 (5) | N6—Co2—N8—C16A | 1.8 (5) |
C8—C9—C10—C11 | 171.0 (6) | N9—Co2—N8—C16A | 88.6 (5) |
C12—C9—C10—C11 | −65.1 (7) | N10—Co2—N8—C16A | −175.8 (5) |
N6—C13—C14—N7 | 39.7 (6) | O3—Co2—N8—C16B | −68.0 (8) |
N6—C17—C18—N9 | 39.5 (7) | N6—Co2—N8—C16B | 25.6 (8) |
O4—C19—C20—N10 | 158.3 (4) | N9—Co2—N8—C16B | 112.4 (8) |
O3—C19—C20—N10 | −26.1 (5) | N10—Co2—N8—C16B | −152.0 (8) |
O4—C19—C20—C21 | 29.5 (6) | C17—C18—N9—Co2 | −34.2 (5) |
O3—C19—C20—C21 | −154.9 (4) | N6—Co2—N9—C18 | 16.6 (4) |
N10—C20—C21—C24 | −60.6 (6) | N7—Co2—N9—C18 | 102.0 (4) |
C19—C20—C21—C24 | 63.7 (6) | N10—Co2—N9—C18 | −162.7 (4) |
N10—C20—C21—C22 | 68.2 (6) | N8—Co2—N9—C18 | −69.4 (4) |
C19—C20—C21—C22 | −167.5 (4) | C19—C20—N10—Co2 | 27.5 (4) |
C24—C21—C22—C23 | −76.6 (8) | C21—C20—N10—Co2 | 156.1 (3) |
C20—C21—C22—C23 | 155.4 (7) | O3—Co2—N10—C20 | −18.9 (3) |
N11—C25—C26—N12 | 45.1 (6) | N9—Co2—N10—C20 | 163.4 (3) |
N11—C27—C28—N13 | −45.7 (6) | N7—Co2—N10—C20 | −103.6 (3) |
N11—C29—C30—N14 | −35.4 (8) | N8—Co2—N10—C20 | 70.8 (3) |
O6—C31—C32—N15 | 164.2 (4) | C28—C27—N11—C25 | 162.3 (4) |
O5—C31—C32—N15 | −18.1 (5) | C28—C27—N11—C29 | −71.3 (5) |
O6—C31—C32—C33 | 36.2 (6) | C28—C27—N11—Co3 | 47.0 (5) |
O5—C31—C32—C33 | −146.1 (4) | C26—C25—N11—C27 | −162.4 (5) |
N15—C32—C33—C36 | −68.3 (5) | C26—C25—N11—C29 | 71.9 (6) |
C31—C32—C33—C36 | 56.4 (5) | C26—C25—N11—Co3 | −47.2 (5) |
N15—C32—C33—C34 | 58.0 (5) | C30—C29—N11—C27 | 135.7 (6) |
C31—C32—C33—C34 | −177.2 (4) | C30—C29—N11—C25 | −98.1 (6) |
C36—C33—C34—C35 | −60.9 (7) | C30—C29—N11—Co3 | 19.2 (7) |
C32—C33—C34—C35 | 172.5 (6) | O5—Co3—N11—C27 | 59.8 (4) |
C4—C3—N1—C5 | −73.9 (5) | N14—Co3—N11—C27 | −119.6 (4) |
C4—C3—N1—C1 | 161.2 (4) | N12—Co3—N11—C27 | 147.3 (4) |
C4—C3—N1—Co1 | 46.6 (5) | N13—Co3—N11—C27 | −27.5 (4) |
C6—C5—N1—C3 | 95.0 (5) | O5—Co3—N11—C25 | −59.5 (4) |
C6—C5—N1—C1 | −139.5 (5) | N14—Co3—N11—C25 | 121.2 (4) |
C6—C5—N1—Co1 | −24.1 (5) | N12—Co3—N11—C25 | 28.0 (4) |
C2—C1—N1—C3 | −162.7 (4) | N13—Co3—N11—C25 | −146.8 (4) |
C2—C1—N1—C5 | 71.5 (5) | O5—Co3—N11—C29 | 179.3 (4) |
C2—C1—N1—Co1 | −46.8 (5) | N14—Co3—N11—C29 | 0.0 (4) |
O1—Co1—N1—C3 | 62.1 (3) | N12—Co3—N11—C29 | −93.1 (4) |
N4—Co1—N1—C3 | −119.4 (3) | N13—Co3—N11—C29 | 92.0 (4) |
N2—Co1—N1—C3 | 147.5 (3) | C25—C26—N12—Co3 | −21.7 (6) |
N3—Co1—N1—C3 | −26.1 (3) | O5—Co3—N12—C26 | 89.5 (4) |
O1—Co1—N1—C5 | −175.7 (3) | N11—Co3—N12—C26 | −3.4 (4) |
N4—Co1—N1—C5 | 2.8 (3) | N15—Co3—N12—C26 | 173.7 (4) |
N2—Co1—N1—C5 | −90.3 (3) | N14—Co3—N12—C26 | −90.5 (4) |
N3—Co1—N1—C5 | 96.1 (3) | C27—C28—N13—Co3 | 22.2 (5) |
O1—Co1—N1—C1 | −56.7 (3) | O5—Co3—N13—C28 | −89.7 (3) |
N4—Co1—N1—C1 | 121.8 (3) | N11—Co3—N13—C28 | 3.1 (3) |
N2—Co1—N1—C1 | 28.6 (3) | N15—Co3—N13—C28 | −173.8 (3) |
N3—Co1—N1—C1 | −144.9 (4) | N14—Co3—N13—C28 | 90.3 (4) |
C1—C2—N2—Co1 | −19.0 (5) | C29—C30—N14—Co3 | 35.0 (6) |
O1—Co1—N2—C2 | 89.1 (4) | N11—Co3—N14—C30 | −19.9 (4) |
N4—Co1—N2—C2 | −92.7 (4) | N15—Co3—N14—C30 | 158.5 (4) |
N5—Co1—N2—C2 | 174.1 (4) | N12—Co3—N14—C30 | 66.0 (4) |
N1—Co1—N2—C2 | −5.8 (4) | N13—Co3—N14—C30 | −106.0 (4) |
N3—Co1—N2—C2 | 31.1 (11) | C33—C32—N15—Co3 | 151.7 (3) |
C3—C4—N3—Co1 | 24.1 (5) | C31—C32—N15—Co3 | 23.8 (4) |
O1—Co1—N3—C4 | −93.7 (3) | O5—Co3—N15—C32 | −18.8 (3) |
N4—Co1—N3—C4 | 87.9 (3) | N14—Co3—N15—C32 | 160.6 (3) |
N5—Co1—N3—C4 | −179.0 (3) | N12—Co3—N15—C32 | −106.3 (3) |
N1—Co1—N3—C4 | 1.1 (3) | N13—Co3—N15—C32 | 68.2 (3) |
N2—Co1—N3—C4 | −35.9 (10) | O2—C7—O1—Co1 | −174.4 (4) |
C5—C6—N4—Co1 | −36.1 (5) | C8—C7—O1—Co1 | 0.2 (5) |
N5—Co1—N4—C6 | −159.9 (3) | N5—Co1—O1—C7 | −1.9 (3) |
N1—Co1—N4—C6 | 19.3 (3) | N1—Co1—O1—C7 | 178.9 (3) |
N2—Co1—N4—C6 | 105.4 (3) | N2—Co1—O1—C7 | 93.1 (3) |
N3—Co1—N4—C6 | −65.7 (3) | N3—Co1—O1—C7 | −96.0 (3) |
C9—C8—N5—Co1 | −129.0 (4) | O4—C19—O3—Co2 | −172.9 (3) |
C7—C8—N5—Co1 | −3.4 (4) | C20—C19—O3—Co2 | 11.6 (5) |
O1—Co1—N5—C8 | 3.0 (3) | N6—Co2—O3—C19 | −174.9 (3) |
N4—Co1—N5—C8 | −175.5 (3) | N7—Co2—O3—C19 | 100.0 (3) |
N2—Co1—N5—C8 | −82.3 (3) | N10—Co2—O3—C19 | 4.4 (3) |
N3—Co1—N5—C8 | 91.3 (3) | N8—Co2—O3—C19 | −88.7 (3) |
C14—C13—N6—C17 | 71.7 (5) | O6—C31—O5—Co3 | −179.3 (3) |
C14—C13—N6—C15A | −158.4 (5) | C32—C31—O5—Co3 | 3.1 (5) |
C14—C13—N6—C15B | 179.5 (9) | N11—Co3—O5—C31 | −172.6 (3) |
C14—C13—N6—Co2 | −47.1 (5) | N15—Co3—O5—C31 | 9.0 (3) |
C18—C17—N6—C13 | −143.8 (5) | N12—Co3—O5—C31 | 101.4 (3) |
C18—C17—N6—C15A | 91.2 (6) | N13—Co3—O5—C31 | −86.5 (3) |
C18—C17—N6—C15B | 89.6 (8) | C13—N6—C15A—C16A | 163.7 (7) |
C18—C17—N6—Co2 | −26.5 (6) | C17—N6—C15A—C16A | −70.2 (9) |
O3—Co2—N6—C13 | −52.6 (3) | C15B—N6—C15A—C16A | −66.5 (16) |
N9—Co2—N6—C13 | 125.1 (3) | Co2—N6—C15A—C16A | 50.3 (8) |
N7—Co2—N6—C13 | 32.5 (3) | C16B—N8—C16A—C15A | −52.6 (15) |
N8—Co2—N6—C13 | −142.3 (3) | Co2—N8—C16A—C15A | 25.1 (9) |
O3—Co2—N6—C17 | −172.3 (4) | N6—C15A—C16A—N8 | −49.4 (10) |
N9—Co2—N6—C17 | 5.4 (4) | C13—N6—C15B—C16B | 111.1 (15) |
N7—Co2—N6—C17 | −87.3 (4) | C17—N6—C15B—C16B | −132.1 (17) |
N8—Co2—N6—C17 | 97.9 (4) | C15A—N6—C15B—C16B | 51.2 (15) |
O3—Co2—N6—C15A | 61.8 (4) | Co2—N6—C15B—C16B | −20 (2) |
N9—Co2—N6—C15A | −120.4 (4) | N6—C15B—C16B—N8 | 41 (2) |
N7—Co2—N6—C15A | 146.9 (4) | C16A—N8—C16B—C15B | 66.2 (17) |
N8—Co2—N6—C15A | −27.9 (4) | Co2—N8—C16B—C15B | −43.8 (19) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2C···O2i | 0.90 | 2.20 | 2.728 (5) | 117 |
N2—H2C···O13ii | 0.90 | 2.45 | 3.205 (7) | 142 |
N2—H2D···O9iii | 0.90 | 2.39 | 3.272 (10) | 167 |
N3—H3C···O8iv | 0.90 | 2.53 | 3.270 (6) | 139 |
N3—H3D···O4v | 0.90 | 2.11 | 2.914 (5) | 148 |
N4—H4C···O4v | 0.90 | 2.12 | 2.930 (5) | 149 |
N4—H4C···O7ii | 0.90 | 2.58 | 3.057 (7) | 114 |
N4—H4D···O13ii | 0.90 | 2.17 | 3.030 (6) | 159 |
N5—H5C···O2i | 0.90 | 2.04 | 2.828 (5) | 146 |
N5—H5D···O4v | 0.90 | 2.28 | 3.045 (5) | 142 |
N7—H7A···O6vi | 0.90 | 2.10 | 2.905 (5) | 148 |
N7—H7B···O21 | 0.90 | 2.20 | 3.003 (7) | 149 |
N8—H8B···O8vii | 0.90 | 2.30 | 3.082 (6) | 146 |
N8—H8B···O10vii | 0.90 | 2.50 | 3.305 (11) | 149 |
N8—H8C···O20viii | 0.90 | 2.16 | 3.000 (8) | 155 |
N9—H9B···O20viii | 0.90 | 2.34 | 3.165 (8) | 152 |
N9—H9C···O6vi | 0.90 | 2.08 | 2.912 (5) | 154 |
N9—H9C···O26viii | 0.90 | 2.53 | 3.109 (10) | 123 |
N10—H10C···O26viii | 0.90 | 2.16 | 2.837 (6) | 131 |
N10—H10D···O20viii | 0.90 | 2.53 | 3.326 (10) | 148 |
N10—H10D···O22viii | 0.90 | 2.61 | 3.472 (8) | 160 |
N12—H12D···O27 | 0.90 | 2.14 | 3.036 (6) | 171 |
N12—H12D···O28 | 0.90 | 2.61 | 3.227 (8) | 126 |
N12—H12E···O14ix | 0.90 | 2.13 | 2.971 (7) | 156 |
N13—H13C···O23vi | 0.90 | 2.13 | 2.998 (7) | 163 |
N13—H13D···O25 | 0.90 | 2.55 | 3.145 (10) | 124 |
N13—H13D···O22 | 0.90 | 2.64 | 3.349 (9) | 136 |
N14—H14C···O22 | 0.90 | 2.28 | 3.123 (8) | 155 |
N14—H14D···O27 | 0.90 | 2.42 | 3.163 (7) | 140 |
N14—H14D···O30 | 0.90 | 2.46 | 3.318 (8) | 159 |
N15—H15E···O28 | 0.90 | 2.23 | 3.103 (6) | 165 |
N15—H15F···O24 | 0.90 | 2.07 | 2.960 (6) | 169 |
Symmetry codes: (i) x−1/2, −y+3/2, −z+2; (ii) x−1/2, −y+3/2, −z+1; (iii) x, y, z+1; (iv) x+1/2, −y+3/2, −z+1; (v) −x+3/2, −y+1, z+1/2; (vi) x+1/2, −y+1/2, −z; (vii) −x+2, y−1/2, −z+1/2; (viii) x+1, y, z; (ix) x−1/2, −y+1/2, −z. |