metal-organic compounds
In the title compound, [Co(C19H12N5)3]·2H2O, three mono-deprotonated 2,5-bis(benzimidazolyl)pyridine heterocycles chelate to cobalt(III) through the N atom of one benzimidazolyl arm of the heterocycle as well as through the pyridyl N atom to form a fairly regular six-coordinate, octahedral geometry geometry for cobalt. A network of N—HN, N—HO and O—HN hydrogen bonds involving the non-coordinated water molecules results in a layered structure.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806007082/hb2012sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806007082/hb2012Isup2.hkl |
CCDC reference: 605069
Computing details top
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Crystal data top
[Co(C19H12N5)3]·2H2O | Z = 2 |
Mr = 1025.97 | F(000) = 1060 |
Triclinic, P1 | Dx = 1.334 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.1623 (8) Å | Cell parameters from 3578 reflections |
b = 13.2460 (8) Å | θ = 2.3–24.5° |
c = 17.485 (1) Å | µ = 0.40 mm−1 |
α = 111.712 (1)° | T = 295 K |
β = 100.538 (1)° | Block, red |
γ = 92.334 (1)° | 0.28 × 0.18 × 0.08 mm |
V = 2554.7 (3) Å3 |
Data collection top
Bruker SMART CCD diffractometer | 10874 independent reflections |
Radiation source: fine-focus sealed tube | 6132 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.040 |
φ and ω scans | θmax = 27.1°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −15→15 |
Tmin = 0.897, Tmax = 0.969 | k = −14→16 |
17019 measured reflections | l = −22→22 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.164 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.99 | w = 1/[σ2(Fo2) + (0.0796P)2] where P = (Fo2 + 2Fc2)/3 |
10874 reflections | (Δ/σ)max = 0.001 |
688 parameters | Δρmax = 0.60 e Å−3 |
6 restraints | Δρmin = −0.76 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Co1 | 0.66611 (4) | 0.75593 (4) | 0.50328 (3) | 0.0245 (1) | |
O1w | 0.6018 (3) | 0.9157 (2) | 0.7939 (2) | 0.0600 (8) | |
O2w | 0.9063 (4) | 1.4191 (3) | 0.7733 (3) | 0.098 (1) | |
N1 | 0.8111 (2) | 0.7213 (2) | 0.4811 (2) | 0.0280 (7) | |
N2 | 0.9981 (2) | 0.7715 (3) | 0.5258 (2) | 0.0482 (9) | |
N3 | 0.7549 (2) | 0.8907 (2) | 0.5933 (2) | 0.0246 (6) | |
N4 | 0.7994 (3) | 1.2540 (2) | 0.8092 (2) | 0.0418 (8) | |
N5 | 0.6782 (3) | 1.1287 (3) | 0.8184 (2) | 0.0388 (8) | |
N6 | 0.6394 (2) | 0.8277 (2) | 0.4269 (2) | 0.0268 (6) | |
N7 | 0.5077 (2) | 0.9027 (2) | 0.3597 (2) | 0.0328 (7) | |
N8 | 0.5199 (2) | 0.8032 (2) | 0.5272 (2) | 0.0235 (6) | |
N9 | 0.1980 (2) | 0.8175 (2) | 0.6568 (2) | 0.0356 (7) | |
N10 | 0.3690 (2) | 0.8223 (2) | 0.7321 (2) | 0.0359 (7) | |
N11 | 0.5923 (2) | 0.6191 (2) | 0.4198 (2) | 0.0254 (6) | |
N12 | 0.5689 (2) | 0.4345 (2) | 0.3867 (2) | 0.0299 (7) | |
N13 | 0.6826 (2) | 0.6718 (2) | 0.5759 (2) | 0.0263 (6) | |
N14 | 0.8480 (3) | 0.6340 (3) | 0.8348 (2) | 0.0375 (8) | |
N15 | 0.7767 (3) | 0.7892 (2) | 0.8414 (2) | 0.0369 (8) | |
C1 | 0.8629 (3) | 0.6361 (3) | 0.4354 (2) | 0.032 (1) | |
C2 | 0.8221 (3) | 0.5356 (3) | 0.3696 (3) | 0.049 (1) | |
C3 | 0.8983 (4) | 0.4680 (4) | 0.3379 (3) | 0.065 (1) | |
C4 | 1.0142 (4) | 0.4973 (4) | 0.3717 (4) | 0.075 (2) | |
C5 | 1.0562 (4) | 0.5958 (4) | 0.4335 (3) | 0.069 (2) | |
C6 | 0.9795 (3) | 0.6677 (3) | 0.4647 (2) | 0.041 (1) | |
C7 | 0.8962 (3) | 0.7983 (3) | 0.5332 (2) | 0.032 (1) | |
C8 | 0.8659 (3) | 0.8962 (3) | 0.5917 (2) | 0.030 (1) | |
C9 | 0.9405 (3) | 0.9883 (3) | 0.6446 (3) | 0.050 (1) | |
C10 | 0.9025 (3) | 1.0723 (3) | 0.7022 (2) | 0.048 (1) | |
C11 | 0.7905 (3) | 1.0642 (3) | 0.7091 (2) | 0.030 (1) | |
C12 | 0.7547 (3) | 1.1506 (3) | 0.7777 (2) | 0.035 (1) | |
C13 | 0.7508 (4) | 1.3040 (3) | 0.8772 (2) | 0.046 (1) | |
C14 | 0.7694 (4) | 1.4131 (4) | 0.9352 (3) | 0.064 (1) | |
C15 | 0.7104 (5) | 1.4408 (5) | 0.9981 (3) | 0.082 (2) | |
C16 | 0.6346 (6) | 1.3646 (5) | 1.0035 (3) | 0.087 (2) | |
C17 | 0.6130 (4) | 1.2574 (4) | 0.9465 (3) | 0.069 (1) | |
C18 | 0.6741 (4) | 1.2277 (3) | 0.8831 (2) | 0.044 (1) | |
C19 | 0.7190 (3) | 0.9723 (3) | 0.6519 (2) | 0.029 (1) | |
C20 | 0.6826 (3) | 0.8443 (3) | 0.3644 (2) | 0.030 (1) | |
C21 | 0.7815 (3) | 0.8179 (3) | 0.3353 (2) | 0.041 (1) | |
C22 | 0.7944 (3) | 0.8389 (4) | 0.2664 (3) | 0.050 (1) | |
C23 | 0.7148 (4) | 0.8868 (4) | 0.2268 (3) | 0.051 (1) | |
C24 | 0.6176 (3) | 0.9133 (3) | 0.2548 (2) | 0.040 (1) | |
C25 | 0.6003 (3) | 0.8904 (3) | 0.3237 (2) | 0.031 (1) | |
C26 | 0.5364 (3) | 0.8624 (3) | 0.4188 (2) | 0.029 (1) | |
C27 | 0.4671 (3) | 0.8473 (3) | 0.4735 (2) | 0.028 (1) | |
C28 | 0.3582 (3) | 0.8722 (3) | 0.4735 (2) | 0.037 (1) | |
C29 | 0.3044 (3) | 0.8600 (3) | 0.5325 (2) | 0.039 (1) | |
C30 | 0.3603 (3) | 0.8222 (3) | 0.5908 (2) | 0.029 (1) | |
C31 | 0.3119 (3) | 0.8185 (3) | 0.6604 (2) | 0.029 (1) | |
C32 | 0.1842 (3) | 0.8197 (3) | 0.7341 (2) | 0.037 (1) | |
C33 | 0.0884 (4) | 0.8191 (3) | 0.7664 (3) | 0.050 (1) | |
C34 | 0.1037 (4) | 0.8192 (4) | 0.8456 (3) | 0.063 (1) | |
C35 | 0.2087 (5) | 0.8204 (4) | 0.8916 (3) | 0.067 (1) | |
C36 | 0.3039 (4) | 0.8215 (4) | 0.8606 (3) | 0.057 (1) | |
C37 | 0.2916 (3) | 0.8220 (3) | 0.7799 (2) | 0.037 (1) | |
C38 | 0.4673 (3) | 0.7916 (3) | 0.5842 (2) | 0.027 (1) | |
C39 | 0.5449 (3) | 0.5692 (3) | 0.3348 (2) | 0.028 (1) | |
C40 | 0.5114 (3) | 0.6099 (3) | 0.2720 (2) | 0.039 (1) | |
C41 | 0.4668 (3) | 0.5359 (3) | 0.1918 (2) | 0.045 (1) | |
C42 | 0.4545 (3) | 0.4234 (3) | 0.1725 (2) | 0.043 (1) | |
C43 | 0.4866 (3) | 0.3814 (3) | 0.2328 (2) | 0.036 (1) | |
C44 | 0.5328 (3) | 0.4554 (3) | 0.3151 (2) | 0.029 (1) | |
C45 | 0.6033 (3) | 0.5331 (3) | 0.4448 (2) | 0.027 (1) | |
C46 | 0.6528 (3) | 0.5624 (3) | 0.5326 (2) | 0.026 (1) | |
C47 | 0.6686 (3) | 0.4891 (3) | 0.5719 (2) | 0.031 (1) | |
C48 | 0.7142 (3) | 0.5277 (3) | 0.6569 (2) | 0.031 (1) | |
C49 | 0.7422 (3) | 0.6398 (3) | 0.7019 (2) | 0.029 (1) | |
C50 | 0.7883 (3) | 0.6885 (3) | 0.7926 (2) | 0.030 (1) | |
C51 | 0.8799 (3) | 0.7044 (3) | 0.9168 (2) | 0.042 (1) | |
C52 | 0.9454 (4) | 0.6948 (4) | 0.9871 (3) | 0.066 (1) | |
C53 | 0.9632 (5) | 0.7847 (5) | 1.0608 (3) | 0.086 (2) | |
C54 | 0.9161 (5) | 0.8802 (5) | 1.0655 (3) | 0.084 (2) | |
C55 | 0.8521 (4) | 0.8911 (4) | 0.9967 (3) | 0.067 (1) | |
C56 | 0.8340 (3) | 0.8009 (3) | 0.9209 (2) | 0.041 (1) | |
C57 | 0.7261 (3) | 0.7084 (3) | 0.6581 (2) | 0.029 (1) | |
H1w1 | 0.630 (3) | 0.981 (1) | 0.810 (3) | 0.072* | |
H1w2 | 0.642 (3) | 0.878 (3) | 0.815 (3) | 0.072* | |
H2w1 | 0.868 (4) | 1.364 (3) | 0.773 (4) | 0.118* | |
H2w2 | 0.963 (3) | 1.400 (4) | 0.751 (4) | 0.118* | |
H2n | 1.0609 | 0.8097 | 0.5528 | 0.058* | |
H10n | 0.4400 | 0.8246 | 0.7464 | 0.043* | |
H14n | 0.8628 | 0.5684 | 0.8140 | 0.045* | |
H2 | 0.7452 | 0.5154 | 0.3480 | 0.058* | |
H3 | 0.8731 | 0.4012 | 0.2932 | 0.078* | |
H4 | 1.0637 | 0.4475 | 0.3509 | 0.090* | |
H5 | 1.1334 | 0.6150 | 0.4544 | 0.082* | |
H9 | 1.0156 | 0.9924 | 0.6406 | 0.060* | |
H10 | 0.9512 | 1.1351 | 0.7369 | 0.057* | |
H14 | 0.8198 | 1.4645 | 0.9310 | 0.077* | |
H15 | 0.7215 | 1.5122 | 1.0380 | 0.099* | |
H16 | 0.5964 | 1.3864 | 1.0473 | 0.104* | |
H17 | 0.5603 | 1.2076 | 0.9503 | 0.082* | |
H19 | 0.6434 | 0.9673 | 0.6545 | 0.035* | |
H21 | 0.8361 | 0.7873 | 0.3617 | 0.049* | |
H22 | 0.8587 | 0.8205 | 0.2451 | 0.060* | |
H23 | 0.7280 | 0.9010 | 0.1808 | 0.061* | |
H24 | 0.5648 | 0.9456 | 0.2287 | 0.048* | |
H28 | 0.3213 | 0.8971 | 0.4336 | 0.044* | |
H29 | 0.2311 | 0.8770 | 0.5332 | 0.046* | |
H33 | 0.0173 | 0.8188 | 0.7357 | 0.060* | |
H34 | 0.0413 | 0.8185 | 0.8692 | 0.075* | |
H35 | 0.2151 | 0.8203 | 0.9455 | 0.080* | |
H36 | 0.3744 | 0.8220 | 0.8922 | 0.069* | |
H38 | 0.5035 | 0.7619 | 0.6212 | 0.032* | |
H40 | 0.5192 | 0.6847 | 0.2841 | 0.046* | |
H41 | 0.4441 | 0.5614 | 0.1492 | 0.054* | |
H42 | 0.4238 | 0.3758 | 0.1173 | 0.052* | |
H43 | 0.4779 | 0.3064 | 0.2196 | 0.043* | |
H47 | 0.6486 | 0.4145 | 0.5412 | 0.038* | |
H48 | 0.7261 | 0.4793 | 0.6841 | 0.037* | |
H52 | 0.9756 | 0.6304 | 0.9841 | 0.079* | |
H53 | 1.0079 | 0.7820 | 1.1090 | 0.103* | |
H54 | 0.9286 | 0.9388 | 1.1173 | 0.101* | |
H55 | 0.8220 | 0.9558 | 1.0005 | 0.080* | |
H57 | 0.7467 | 0.7832 | 0.6875 | 0.034* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0210 (3) | 0.0238 (3) | 0.0278 (3) | 0.0048 (2) | 0.0056 (2) | 0.0083 (2) |
O1w | 0.054 (2) | 0.043 (2) | 0.090 (2) | 0.004 (2) | 0.005 (2) | 0.037 (2) |
O2w | 0.136 (4) | 0.059 (2) | 0.135 (4) | 0.040 (3) | 0.077 (3) | 0.051 (3) |
N1 | 0.025 (2) | 0.026 (2) | 0.030 (2) | 0.006 (1) | 0.007 (1) | 0.007 (1) |
N2 | 0.017 (2) | 0.055 (2) | 0.053 (2) | 0.002 (2) | 0.004 (2) | 0.000 (2) |
N3 | 0.023 (2) | 0.026 (2) | 0.024 (1) | 0.004 (1) | 0.004 (1) | 0.009 (1) |
N4 | 0.046 (2) | 0.028 (2) | 0.041 (2) | 0.004 (2) | 0.009 (2) | 0.001 (2) |
N5 | 0.039 (2) | 0.038 (2) | 0.033 (2) | 0.008 (2) | 0.011 (1) | 0.005 (2) |
N6 | 0.023 (2) | 0.027 (2) | 0.031 (2) | 0.002 (1) | 0.006 (1) | 0.010 (1) |
N7 | 0.033 (2) | 0.038 (2) | 0.033 (2) | 0.012 (1) | 0.011 (1) | 0.017 (1) |
N8 | 0.022 (2) | 0.023 (2) | 0.026 (1) | 0.004 (1) | 0.005 (1) | 0.009 (1) |
N9 | 0.028 (2) | 0.040 (2) | 0.042 (2) | 0.008 (1) | 0.019 (1) | 0.013 (2) |
N10 | 0.025 (2) | 0.046 (2) | 0.040 (2) | 0.010 (2) | 0.009 (1) | 0.019 (2) |
N11 | 0.024 (2) | 0.022 (2) | 0.030 (2) | 0.005 (1) | 0.004 (1) | 0.011 (1) |
N12 | 0.030 (2) | 0.025 (2) | 0.031 (2) | 0.003 (1) | 0.005 (1) | 0.006 (1) |
N13 | 0.021 (2) | 0.029 (2) | 0.027 (2) | 0.004 (1) | 0.005 (1) | 0.008 (1) |
N14 | 0.045 (2) | 0.034 (2) | 0.036 (2) | 0.012 (2) | 0.004 (2) | 0.017 (2) |
N15 | 0.039 (2) | 0.034 (2) | 0.034 (2) | 0.006 (2) | 0.004 (1) | 0.010 (2) |
C1 | 0.027 (2) | 0.029 (2) | 0.039 (2) | 0.006 (2) | 0.012 (2) | 0.009 (2) |
C2 | 0.032 (2) | 0.038 (2) | 0.067 (3) | 0.003 (2) | 0.022 (2) | 0.004 (2) |
C3 | 0.045 (3) | 0.043 (3) | 0.090 (4) | 0.006 (2) | 0.034 (3) | −0.002 (3) |
C4 | 0.046 (3) | 0.047 (3) | 0.120 (4) | 0.022 (2) | 0.042 (3) | 0.005 (3) |
C5 | 0.033 (3) | 0.060 (3) | 0.094 (4) | 0.017 (2) | 0.024 (3) | 0.002 (3) |
C6 | 0.030 (2) | 0.036 (2) | 0.048 (2) | 0.008 (2) | 0.011 (2) | 0.006 (2) |
C7 | 0.025 (2) | 0.037 (2) | 0.030 (2) | 0.005 (2) | 0.006 (2) | 0.007 (2) |
C8 | 0.024 (2) | 0.031 (2) | 0.030 (2) | 0.002 (2) | 0.004 (2) | 0.006 (2) |
C9 | 0.028 (2) | 0.050 (3) | 0.052 (2) | −0.002 (2) | 0.011 (2) | −0.003 (2) |
C10 | 0.033 (2) | 0.041 (2) | 0.047 (2) | −0.003 (2) | 0.007 (2) | −0.005 (2) |
C11 | 0.031 (2) | 0.028 (2) | 0.030 (2) | 0.007 (2) | 0.005 (2) | 0.008 (2) |
C12 | 0.032 (2) | 0.032 (2) | 0.033 (2) | 0.008 (2) | 0.001 (2) | 0.007 (2) |
C13 | 0.051 (3) | 0.037 (2) | 0.034 (2) | 0.009 (2) | −0.001 (2) | 0.001 (2) |
C14 | 0.072 (3) | 0.040 (3) | 0.054 (3) | 0.011 (2) | 0.005 (3) | −0.007 (2) |
C15 | 0.103 (5) | 0.063 (4) | 0.054 (3) | 0.026 (4) | 0.010 (3) | −0.006 (3) |
C16 | 0.116 (5) | 0.089 (5) | 0.047 (3) | 0.043 (4) | 0.036 (3) | 0.004 (3) |
C17 | 0.077 (4) | 0.076 (4) | 0.056 (3) | 0.015 (3) | 0.032 (3) | 0.021 (3) |
C18 | 0.049 (3) | 0.045 (3) | 0.034 (2) | 0.015 (2) | 0.013 (2) | 0.008 (2) |
C19 | 0.027 (2) | 0.030 (2) | 0.030 (2) | 0.006 (2) | 0.006 (2) | 0.011 (2) |
C20 | 0.031 (2) | 0.025 (2) | 0.033 (2) | 0.000 (2) | 0.007 (2) | 0.009 (2) |
C21 | 0.027 (2) | 0.049 (3) | 0.052 (2) | 0.008 (2) | 0.013 (2) | 0.023 (2) |
C22 | 0.037 (2) | 0.064 (3) | 0.054 (3) | 0.003 (2) | 0.018 (2) | 0.026 (2) |
C23 | 0.054 (3) | 0.062 (3) | 0.048 (2) | 0.002 (2) | 0.021 (2) | 0.031 (2) |
C24 | 0.044 (2) | 0.040 (2) | 0.040 (2) | 0.006 (2) | 0.010 (2) | 0.021 (2) |
C25 | 0.032 (2) | 0.029 (2) | 0.032 (2) | 0.005 (2) | 0.009 (2) | 0.012 (2) |
C26 | 0.026 (2) | 0.028 (2) | 0.033 (2) | 0.007 (2) | 0.009 (2) | 0.010 (2) |
C27 | 0.026 (2) | 0.029 (2) | 0.031 (2) | 0.010 (2) | 0.003 (2) | 0.014 (2) |
C28 | 0.027 (2) | 0.052 (2) | 0.039 (2) | 0.018 (2) | 0.010 (2) | 0.024 (2) |
C29 | 0.025 (2) | 0.051 (3) | 0.047 (2) | 0.017 (2) | 0.013 (2) | 0.023 (2) |
C30 | 0.025 (2) | 0.027 (2) | 0.034 (2) | 0.006 (2) | 0.007 (2) | 0.010 (2) |
C31 | 0.026 (2) | 0.024 (2) | 0.034 (2) | 0.005 (2) | 0.008 (2) | 0.007 (2) |
C32 | 0.036 (2) | 0.032 (2) | 0.047 (2) | 0.007 (2) | 0.022 (2) | 0.013 (2) |
C33 | 0.044 (3) | 0.046 (3) | 0.065 (3) | 0.012 (2) | 0.027 (2) | 0.019 (2) |
C34 | 0.068 (3) | 0.060 (3) | 0.080 (3) | 0.020 (3) | 0.054 (3) | 0.031 (3) |
C35 | 0.085 (4) | 0.082 (4) | 0.062 (3) | 0.032 (3) | 0.048 (3) | 0.042 (3) |
C36 | 0.065 (3) | 0.076 (3) | 0.046 (2) | 0.024 (3) | 0.024 (2) | 0.033 (2) |
C37 | 0.038 (2) | 0.037 (2) | 0.041 (2) | 0.009 (2) | 0.019 (2) | 0.016 (2) |
C38 | 0.024 (2) | 0.027 (2) | 0.030 (2) | 0.006 (2) | 0.004 (2) | 0.012 (2) |
C39 | 0.021 (2) | 0.031 (2) | 0.029 (2) | 0.004 (2) | 0.005 (1) | 0.010 (2) |
C40 | 0.042 (2) | 0.030 (2) | 0.038 (2) | 0.003 (2) | 0.005 (1) | 0.010 (2) |
C41 | 0.052 (3) | 0.045 (3) | 0.033 (2) | 0.006 (2) | 0.000 (2) | 0.014 (2) |
C42 | 0.048 (3) | 0.042 (2) | 0.027 (2) | −0.006 (2) | 0.002 (2) | 0.003 (2) |
C43 | 0.035 (2) | 0.027 (2) | 0.035 (2) | −0.001 (2) | 0.008 (2) | 0.003 (2) |
C44 | 0.022 (2) | 0.028 (2) | 0.033 (2) | 0.002 (2) | 0.007 (2) | 0.007 (2) |
C45 | 0.022 (2) | 0.026 (2) | 0.032 (2) | 0.004 (2) | 0.008 (1) | 0.008 (2) |
C46 | 0.018 (2) | 0.027 (2) | 0.030 (2) | 0.005 (1) | 0.007 (1) | 0.008 (2) |
C47 | 0.028 (2) | 0.026 (2) | 0.038 (2) | 0.007 (2) | 0.008 (2) | 0.010 (2) |
C48 | 0.029 (2) | 0.030 (2) | 0.035 (2) | 0.006 (2) | 0.007 (2) | 0.015 (2) |
C49 | 0.022 (2) | 0.034 (2) | 0.031 (2) | 0.007 (2) | 0.006 (2) | 0.013 (2) |
C50 | 0.030 (2) | 0.030 (2) | 0.031 (2) | 0.003 (2) | 0.004 (2) | 0.014 (2) |
C51 | 0.047 (3) | 0.043 (2) | 0.033 (2) | 0.006 (2) | 0.004 (2) | 0.014 (2) |
C52 | 0.080 (4) | 0.065 (3) | 0.044 (3) | 0.018 (3) | −0.008 (2) | 0.021 (3) |
C53 | 0.104 (5) | 0.102 (5) | 0.037 (3) | 0.023 (4) | −0.013 (3) | 0.023 (3) |
C54 | 0.103 (5) | 0.085 (4) | 0.038 (3) | 0.019 (4) | −0.002 (3) | 0.001 (3) |
C55 | 0.083 (4) | 0.060 (3) | 0.045 (3) | 0.018 (3) | 0.003 (3) | 0.010 (2) |
C56 | 0.043 (2) | 0.044 (2) | 0.031 (2) | 0.004 (2) | 0.0044 (17) | 0.011 (2) |
C57 | 0.024 (2) | 0.029 (2) | 0.032 (2) | 0.0052 (15) | 0.0058 (15) | 0.010 (2) |
Geometric parameters (Å, º) top
Co1—N1 | 1.911 (3) | C30—C31 | 1.460 (5) |
Co1—N3 | 1.993 (3) | C32—C33 | 1.386 (5) |
Co1—N6 | 1.897 (3) | C32—C37 | 1.395 (5) |
Co1—N8 | 1.975 (3) | C33—C34 | 1.362 (6) |
Co1—N11 | 1.911 (3) | C34—C35 | 1.376 (7) |
Co1—N13 | 1.966 (3) | C35—C36 | 1.368 (6) |
N1—C7 | 1.350 (4) | C36—C37 | 1.393 (5) |
N1—C1 | 1.374 (4) | C39—C40 | 1.398 (5) |
N2—C7 | 1.319 (4) | C39—C44 | 1.412 (5) |
N2—C6 | 1.373 (5) | C40—C41 | 1.371 (5) |
N3—C19 | 1.338 (4) | C41—C42 | 1.396 (5) |
N3—C8 | 1.355 (4) | C42—C43 | 1.368 (5) |
N4—C12 | 1.321 (5) | C43—C44 | 1.401 (5) |
N4—C13 | 1.381 (5) | C45—C46 | 1.438 (4) |
N5—C12 | 1.353 (5) | C46—C47 | 1.384 (5) |
N5—C18 | 1.389 (5) | C47—C48 | 1.375 (5) |
N6—C26 | 1.353 (4) | C48—C49 | 1.392 (5) |
N6—C20 | 1.378 (4) | C49—C57 | 1.388 (5) |
N7—C26 | 1.330 (4) | C49—C50 | 1.460 (5) |
N7—C25 | 1.375 (4) | C51—C52 | 1.388 (5) |
N8—C38 | 1.329 (4) | C51—C56 | 1.398 (5) |
N8—C27 | 1.360 (4) | C52—C53 | 1.367 (7) |
N9—C31 | 1.374 (4) | C53—C54 | 1.391 (7) |
N9—C32 | 1.381 (4) | C54—C55 | 1.366 (6) |
N10—C31 | 1.300 (4) | C55—C56 | 1.391 (6) |
N10—C37 | 1.370 (4) | O1w—H1w1 | 0.84 (1) |
N11—C45 | 1.367 (4) | O1w—H1w2 | 0.84 (1) |
N11—C39 | 1.381 (4) | O2w—H2w1 | 0.85 (1) |
N12—C45 | 1.316 (4) | O2w—H2w2 | 0.85 (1) |
N12—C44 | 1.380 (4) | N2—H2n | 0.85 |
N13—C57 | 1.329 (4) | N10—H10n | 0.85 |
N13—C46 | 1.360 (4) | N14—H14n | 0.85 |
N14—C50 | 1.355 (4) | C2—H2 | 0.93 |
N14—C51 | 1.361 (5) | C3—H3 | 0.93 |
N15—C50 | 1.320 (4) | C4—H4 | 0.93 |
N15—C56 | 1.386 (4) | C5—H5 | 0.93 |
C1—C2 | 1.394 (5) | C9—H9 | 0.93 |
C1—C6 | 1.405 (5) | C10—H10 | 0.93 |
C2—C3 | 1.363 (5) | C14—H14 | 0.93 |
C3—C4 | 1.402 (6) | C15—H15 | 0.93 |
C4—C5 | 1.354 (6) | C16—H16 | 0.93 |
C5—C6 | 1.396 (5) | C17—H17 | 0.93 |
C7—C8 | 1.435 (5) | C19—H19 | 0.93 |
C8—C9 | 1.392 (5) | C21—H21 | 0.93 |
C9—C10 | 1.360 (5) | C22—H22 | 0.93 |
C10—C11 | 1.392 (5) | C23—H23 | 0.93 |
C11—C19 | 1.391 (5) | C24—H24 | 0.93 |
C11—C12 | 1.468 (5) | C28—H28 | 0.93 |
C13—C18 | 1.392 (6) | C29—H29 | 0.93 |
C13—C14 | 1.405 (5) | C33—H33 | 0.93 |
C14—C15 | 1.368 (7) | C34—H34 | 0.93 |
C15—C16 | 1.379 (8) | C35—H35 | 0.93 |
C16—C17 | 1.380 (7) | C36—H36 | 0.93 |
C17—C18 | 1.392 (5) | C38—H38 | 0.93 |
C20—C21 | 1.398 (5) | C40—H40 | 0.93 |
C20—C25 | 1.412 (5) | C41—H41 | 0.93 |
C21—C22 | 1.367 (5) | C42—H42 | 0.93 |
C22—C23 | 1.396 (6) | C43—H43 | 0.93 |
C23—C24 | 1.371 (5) | C47—H47 | 0.93 |
C24—C25 | 1.394 (5) | C48—H48 | 0.93 |
C26—C27 | 1.444 (5) | C52—H52 | 0.93 |
C27—C28 | 1.378 (5) | C53—H53 | 0.93 |
C28—C29 | 1.370 (5) | C54—H54 | 0.93 |
C29—C30 | 1.381 (5) | C55—H55 | 0.93 |
C30—C38 | 1.391 (5) | C57—H57 | 0.93 |
N1—Co1—N3 | 83.1 (1) | N10—C37—C32 | 109.2 (3) |
N1—Co1—N6 | 93.9 (1) | C36—C37—C32 | 119.4 (4) |
N1—Co1—N8 | 175.6 (1) | N8—C38—C30 | 122.6 (3) |
N1—Co1—N11 | 92.7 (1) | N11—C39—C40 | 132.9 (3) |
N1—Co1—N13 | 88.2 (1) | N11—C39—C44 | 106.8 (3) |
N3—Co1—N8 | 93.7 (1) | C40—C39—C44 | 120.3 (3) |
N3—Co1—N6 | 91.3 (1) | C41—C40—C39 | 117.8 (4) |
N3—Co1—N11 | 174.5 (1) | C40—C41—C42 | 121.9 (4) |
N3—Co1—N13 | 93.5 (1) | C43—C42—C41 | 121.5 (3) |
N6—Co1—N8 | 83.2 (1) | C42—C43—C44 | 117.7 (3) |
N6—Co1—N11 | 92.5 (1) | N12—C44—C43 | 129.0 (3) |
N6—Co1—N13 | 174.9 (1) | N12—C44—C39 | 110.2 (3) |
N11—Co1—N8 | 90.7 (1) | C43—C44—C39 | 120.8 (3) |
N13—Co1—N8 | 94.9 (1) | N12—C45—N11 | 117.0 (3) |
N11—Co1—N13 | 82.8 (1) | N12—C45—C46 | 127.9 (3) |
C7—N1—C1 | 104.9 (3) | N11—C45—C46 | 115.1 (3) |
C7—N1—Co1 | 113.6 (2) | N13—C46—C47 | 121.4 (3) |
C1—N1—Co1 | 140.9 (2) | N13—C46—C45 | 113.7 (3) |
C7—N2—C6 | 104.1 (3) | C47—C46—C45 | 124.9 (3) |
C19—N3—C8 | 118.6 (3) | C48—C47—C46 | 119.4 (3) |
C19—N3—Co1 | 128.8 (2) | C47—C48—C49 | 119.4 (3) |
C8—N3—Co1 | 112.5 (2) | C57—C49—C48 | 118.1 (3) |
C12—N4—C13 | 104.7 (3) | C57—C49—C50 | 118.6 (3) |
C12—N5—C18 | 105.3 (3) | C48—C49—C50 | 123.3 (3) |
C26—N6—C20 | 103.7 (3) | N15—C50—N14 | 113.4 (3) |
C26—N6—Co1 | 114.1 (2) | N15—C50—C49 | 123.9 (3) |
C20—N6—Co1 | 141.2 (2) | N14—C50—C49 | 122.7 (3) |
C26—N7—C25 | 101.9 (3) | N14—C51—C52 | 132.3 (4) |
C38—N8—C27 | 118.6 (3) | N14—C51—C56 | 105.8 (3) |
C38—N8—Co1 | 128.4 (2) | C52—C51—C56 | 121.9 (4) |
C27—N8—Co1 | 112.9 (2) | C53—C52—C51 | 116.7 (5) |
C31—N9—C32 | 105.2 (3) | C52—C53—C54 | 121.6 (5) |
C31—N10—C37 | 106.0 (3) | C55—C54—C53 | 122.4 (5) |
C45—N11—C39 | 103.3 (3) | C54—C55—C56 | 116.8 (5) |
C45—N11—Co1 | 113.9 (2) | N15—C56—C55 | 129.7 (4) |
C39—N11—Co1 | 141.6 (2) | N15—C56—C51 | 109.7 (3) |
C45—N12—C44 | 102.7 (3) | C55—C56—C51 | 120.6 (4) |
C57—N13—C46 | 118.8 (3) | N13—C57—C49 | 122.8 (3) |
C57—N13—Co1 | 127.7 (2) | C7—N2—H2n | 127.9 |
C46—N13—Co1 | 113.3 (2) | C6—N2—H2n | 127.9 |
C50—N14—C51 | 106.9 (3) | C31—N10—H10n | 127.0 |
C50—N15—C56 | 104.3 (3) | C37—N10—H10n | 127.0 |
N1—C1—C2 | 133.0 (3) | C50—N14—H14n | 126.6 |
N1—C1—C6 | 106.6 (3) | C51—N14—H14n | 126.6 |
C2—C1—C6 | 120.3 (3) | C3—C2—H2 | 121.0 |
C3—C2—C1 | 118.0 (4) | C1—C2—H2 | 121.0 |
C2—C3—C4 | 121.0 (4) | C2—C3—H3 | 119.5 |
C5—C4—C3 | 122.1 (4) | C4—C3—H3 | 119.5 |
C4—C5—C6 | 117.5 (4) | C5—C4—H4 | 118.9 |
N2—C6—C5 | 129.9 (4) | C3—C4—H4 | 118.9 |
N2—C6—C1 | 109.3 (3) | C4—C5—H5 | 121.3 |
C5—C6—C1 | 120.8 (4) | C6—C5—H5 | 121.3 |
N2—C7—N1 | 115.1 (3) | C10—C9—H9 | 120.3 |
N2—C7—C8 | 128.0 (3) | C8—C9—H9 | 120.3 |
N1—C7—C8 | 116.9 (3) | C9—C10—H10 | 120.1 |
N3—C8—C9 | 121.4 (3) | C11—C10—H10 | 120.1 |
N3—C8—C7 | 113.4 (3) | C15—C14—H14 | 121.3 |
C9—C8—C7 | 125.2 (3) | C13—C14—H14 | 121.3 |
C10—C9—C8 | 119.4 (4) | C14—C15—H15 | 119.5 |
C9—C10—C11 | 119.8 (4) | C16—C15—H15 | 119.5 |
H1w1—O1w—H1w2 | 113 (2) | C17—C16—H16 | 118.6 |
H2w1—O2w—H2w2 | 110 (2) | C15—C16—H16 | 118.6 |
C19—C11—C10 | 118.0 (3) | C16—C17—H17 | 121.7 |
C19—C11—C12 | 123.3 (3) | C18—C17—H17 | 121.7 |
C10—C11—C12 | 118.7 (3) | N3—C19—H19 | 118.7 |
N4—C12—N5 | 114.1 (3) | C11—C19—H19 | 118.7 |
N4—C12—C11 | 123.7 (3) | C22—C21—H21 | 121.5 |
N5—C12—C11 | 122.0 (3) | C20—C21—H21 | 121.5 |
N4—C13—C18 | 109.4 (3) | C21—C22—H22 | 118.7 |
N4—C13—C14 | 129.5 (4) | C23—C22—H22 | 118.7 |
C18—C13—C14 | 121.1 (4) | C24—C23—H23 | 119.5 |
C15—C14—C13 | 117.4 (5) | C22—C23—H23 | 119.5 |
C14—C15—C16 | 121.0 (5) | C23—C24—H24 | 121.0 |
C17—C16—C15 | 122.8 (5) | C25—C24—H24 | 121.0 |
C16—C17—C18 | 116.7 (5) | C29—C28—H28 | 120.1 |
N5—C18—C17 | 132.6 (4) | C27—C28—H28 | 120.1 |
N5—C18—C13 | 106.4 (3) | C28—C29—H29 | 120.4 |
C17—C18—C13 | 120.9 (4) | C30—C29—H29 | 120.4 |
N3—C19—C11 | 122.5 (3) | C34—C33—H33 | 121.7 |
N6—C20—C21 | 132.3 (3) | C32—C33—H33 | 121.7 |
N6—C20—C25 | 106.6 (3) | C33—C34—H34 | 119.0 |
C21—C20—C25 | 120.9 (3) | C35—C34—H34 | 119.0 |
C22—C21—C20 | 117.0 (4) | C36—C35—H35 | 119.1 |
C21—C22—C23 | 122.5 (4) | C34—C35—H35 | 119.1 |
C24—C23—C22 | 121.0 (4) | C35—C36—H36 | 121.1 |
C23—C24—C25 | 118.0 (4) | C37—C36—H36 | 121.1 |
N7—C25—C24 | 128.9 (3) | N8—C38—H38 | 118.7 |
N7—C25—C20 | 110.6 (3) | C30—C38—H38 | 118.7 |
C24—C25—C20 | 120.4 (3) | C41—C40—H40 | 121.1 |
N7—C26—N6 | 117.1 (3) | C39—C40—H40 | 121.1 |
N7—C26—C27 | 126.7 (3) | C40—C41—H41 | 119.1 |
N6—C26—C27 | 116.1 (3) | C42—C41—H41 | 119.1 |
N8—C27—C28 | 121.2 (3) | C43—C42—H42 | 119.3 |
N8—C27—C26 | 112.9 (3) | C41—C42—H42 | 119.3 |
C28—C27—C26 | 125.9 (3) | C42—C43—H43 | 121.2 |
C29—C28—C27 | 119.8 (3) | C44—C43—H43 | 121.2 |
C28—C29—C30 | 119.3 (3) | C48—C47—H47 | 120.3 |
C29—C30—C38 | 118.3 (3) | C46—C47—H47 | 120.3 |
C29—C30—C31 | 121.6 (3) | C47—C48—H48 | 120.3 |
C38—C30—C31 | 120.0 (3) | C49—C48—H48 | 120.3 |
N10—C31—N9 | 113.2 (3) | C53—C52—H52 | 121.7 |
N10—C31—C30 | 125.3 (3) | C51—C52—H52 | 121.7 |
N9—C31—C30 | 121.4 (3) | C52—C53—H53 | 119.2 |
N9—C32—C33 | 131.3 (4) | C54—C53—H53 | 119.2 |
N9—C32—C37 | 106.3 (3) | C55—C54—H54 | 118.8 |
C33—C32—C37 | 122.4 (4) | C53—C54—H54 | 118.8 |
C34—C33—C32 | 116.6 (4) | C54—C55—H55 | 121.6 |
C33—C34—C35 | 122.0 (4) | C56—C55—H55 | 121.6 |
C36—C35—C34 | 121.9 (4) | N13—C57—H57 | 118.6 |
C35—C36—C37 | 117.7 (4) | C49—C57—H57 | 118.6 |
N10—C37—C36 | 131.4 (4) | ||
N6—Co1—N1—C7 | 91.2 (3) | C22—C23—C24—C25 | −0.4 (6) |
N11—Co1—N1—C7 | −176.1 (2) | C26—N7—C25—C24 | 176.6 (4) |
N13—Co1—N1—C7 | −93.4 (3) | C26—N7—C25—C20 | −1.1 (4) |
N3—Co1—N1—C7 | 0.3 (2) | C23—C24—C25—N7 | −175.5 (4) |
N6—Co1—N1—C1 | −99.8 (4) | C23—C24—C25—C20 | 1.9 (5) |
N11—Co1—N1—C1 | −7.1 (4) | N6—C20—C25—N7 | 0.2 (4) |
N13—Co1—N1—C1 | 75.6 (4) | C21—C20—C25—N7 | 176.0 (3) |
N3—Co1—N1—C1 | 169.3 (4) | N6—C20—C25—C24 | −177.7 (3) |
N6—Co1—N3—C19 | 90.1 (3) | C21—C20—C25—C24 | −1.8 (5) |
N1—Co1—N3—C19 | −176.1 (3) | C25—N7—C26—N6 | 1.7 (4) |
N13—Co1—N3—C19 | −88.3 (3) | C25—N7—C26—C27 | −175.4 (3) |
N8—Co1—N3—C19 | 6.9 (3) | C20—N6—C26—N7 | −1.7 (4) |
N6—Co1—N3—C8 | −89.7 (2) | Co1—N6—C26—N7 | −173.0 (2) |
N1—Co1—N3—C8 | 4.1 (2) | C20—N6—C26—C27 | 175.8 (3) |
N13—Co1—N3—C8 | 91.9 (2) | Co1—N6—C26—C27 | 4.5 (4) |
N8—Co1—N3—C8 | −172.9 (2) | C38—N8—C27—C28 | −4.7 (5) |
N11—Co1—N6—C26 | 83.6 (2) | Co1—N8—C27—C28 | 171.7 (3) |
N1—Co1—N6—C26 | 176.5 (2) | C38—N8—C27—C26 | 175.9 (3) |
N8—Co1—N6—C26 | −6.8 (2) | Co1—N8—C27—C26 | −7.7 (4) |
N3—Co1—N6—C26 | −100.4 (2) | N7—C26—C27—N8 | 179.5 (3) |
N11—Co1—N6—C20 | −82.8 (4) | N6—C26—C27—N8 | 2.3 (4) |
N1—Co1—N6—C20 | 10.1 (4) | N7—C26—C27—C28 | 0.1 (6) |
N8—Co1—N6—C20 | −173.2 (4) | N6—C26—C27—C28 | −177.1 (3) |
N3—Co1—N6—C20 | 93.3 (4) | N8—C27—C28—C29 | 4.8 (6) |
N6—Co1—N8—C38 | −175.9 (3) | C26—C27—C28—C29 | −175.9 (4) |
N11—Co1—N8—C38 | 91.7 (3) | C27—C28—C29—C30 | −0.4 (6) |
N13—Co1—N8—C38 | 8.9 (3) | C28—C29—C30—C38 | −3.8 (5) |
N3—Co1—N8—C38 | −85.0 (3) | C28—C29—C30—C31 | 173.5 (3) |
N6—Co1—N8—C27 | 8.1 (2) | C37—N10—C31—N9 | 1.1 (4) |
N11—Co1—N8—C27 | −84.3 (2) | C37—N10—C31—C30 | 177.2 (3) |
N13—Co1—N8—C27 | −167.1 (2) | C32—N9—C31—N10 | −0.7 (4) |
N3—Co1—N8—C27 | 99.0 (2) | C32—N9—C31—C30 | −177.0 (3) |
N6—Co1—N11—C45 | 171.9 (2) | C29—C30—C31—N10 | −154.3 (4) |
N1—Co1—N11—C45 | 77.8 (2) | C38—C30—C31—N10 | 22.9 (5) |
N13—Co1—N11—C45 | −10.0 (2) | C29—C30—C31—N9 | 21.5 (5) |
N8—Co1—N11—C45 | −104.9 (2) | C38—C30—C31—N9 | −161.3 (3) |
N6—Co1—N11—C39 | 7.1 (4) | C31—N9—C32—C33 | −179.5 (4) |
N1—Co1—N11—C39 | −86.9 (4) | C31—N9—C32—C37 | 0.0 (4) |
N13—Co1—N11—C39 | −174.8 (4) | N9—C32—C33—C34 | 178.5 (4) |
N8—Co1—N11—C39 | 90.3 (4) | C37—C32—C33—C34 | −1.0 (6) |
N11—Co1—N13—C57 | −176.1 (3) | C32—C33—C34—C35 | 0.3 (7) |
N1—Co1—N13—C57 | 90.9 (3) | C33—C34—C35—C36 | 0.0 (8) |
N8—Co1—N13—C57 | −86.1 (3) | C34—C35—C36—C37 | 0.3 (8) |
N3—Co1—N13—C57 | 7.9 (3) | C31—N10—C37—C36 | 177.7 (4) |
N11—Co1—N13—C46 | 9.4 (2) | C31—N10—C37—C32 | −1.0 (4) |
N1—Co1—N13—C46 | −83.5 (2) | C35—C36—C37—N10 | −179.5 (4) |
N8—Co1—N13—C46 | 99.5 (2) | C35—C36—C37—C32 | −0.9 (6) |
N3—Co1—N13—C46 | −166.5 (2) | N9—C32—C37—N10 | 0.6 (4) |
C7—N1—C1—C2 | −176.8 (4) | C33—C32—C37—N10 | −179.8 (4) |
Co1—N1—C1—C2 | 13.6 (7) | N9—C32—C37—C36 | −178.3 (4) |
C7—N1—C1—C6 | 0.9 (4) | C33—C32—C37—C36 | 1.3 (6) |
Co1—N1—C1—C6 | −168.7 (3) | C27—N8—C38—C30 | 0.3 (5) |
N1—C1—C2—C3 | −179.5 (4) | Co1—N8—C38—C30 | −175.5 (2) |
C6—C1—C2—C3 | 3.0 (6) | C29—C30—C38—N8 | 3.9 (5) |
C1—C2—C3—C4 | 1.4 (7) | C31—C30—C38—N8 | −173.4 (3) |
C2—C3—C4—C5 | −3.8 (9) | C45—N11—C39—C40 | 179.6 (4) |
C3—C4—C5—C6 | 1.5 (8) | Co1—N11—C39—C40 | −14.8 (7) |
C7—N2—C6—C5 | −176.5 (5) | C45—N11—C39—C44 | −1.0 (3) |
C7—N2—C6—C1 | 1.3 (4) | Co1—N11—C39—C44 | 164.7 (3) |
C4—C5—C6—N2 | −179.4 (5) | N11—C39—C40—C41 | 179.6 (4) |
C4—C5—C6—C1 | 2.9 (7) | C44—C39—C40—C41 | 0.2 (5) |
N1—C1—C6—N2 | −1.4 (4) | C39—C40—C41—C42 | 0.0 (6) |
C2—C1—C6—N2 | 176.6 (4) | C40—C41—C42—C43 | 0.0 (6) |
N1—C1—C6—C5 | 176.7 (4) | C41—C42—C43—C44 | −0.2 (6) |
C2—C1—C6—C5 | −5.3 (6) | C45—N12—C44—C43 | −179.7 (4) |
C6—N2—C7—N1 | −0.8 (4) | C45—N12—C44—C39 | −1.7 (4) |
C6—N2—C7—C8 | 176.3 (4) | C42—C43—C44—N12 | 178.4 (3) |
C1—N1—C7—N2 | −0.1 (4) | C42—C43—C44—C39 | 0.5 (5) |
Co1—N1—C7—N2 | 172.8 (3) | N11—C39—C44—N12 | 1.7 (4) |
C1—N1—C7—C8 | −177.5 (3) | C40—C39—C44—N12 | −178.7 (3) |
Co1—N1—C7—C8 | −4.6 (4) | N11—C39—C44—C43 | 180.0 (3) |
C19—N3—C8—C9 | −5.5 (5) | C40—C39—C44—C43 | −0.5 (5) |
Co1—N3—C8—C9 | 174.3 (3) | C44—N12—C45—N11 | 1.1 (4) |
C19—N3—C8—C7 | 172.7 (3) | C44—N12—C45—C46 | −178.3 (3) |
Co1—N3—C8—C7 | −7.5 (4) | C39—N11—C45—N12 | −0.1 (4) |
N2—C7—C8—N3 | −168.9 (4) | Co1—N11—C45—N12 | −170.4 (2) |
N1—C7—C8—N3 | 8.2 (5) | C39—N11—C45—C46 | 179.4 (3) |
N2—C7—C8—C9 | 9.2 (6) | Co1—N11—C45—C46 | 9.0 (4) |
N1—C7—C8—C9 | −173.7 (4) | C57—N13—C46—C47 | −1.0 (5) |
N3—C8—C9—C10 | 3.5 (6) | Co1—N13—C46—C47 | 174.0 (2) |
C7—C8—C9—C10 | −174.5 (4) | C57—N13—C46—C45 | 178.0 (3) |
C8—C9—C10—C11 | 1.6 (6) | Co1—N13—C46—C45 | −7.0 (3) |
C9—C10—C11—C19 | −4.4 (6) | N12—C45—C46—N13 | 178.2 (3) |
C9—C10—C11—C12 | 173.5 (4) | N11—C45—C46—N13 | −1.2 (4) |
C13—N4—C12—N5 | 1.4 (4) | N12—C45—C46—C47 | −2.8 (6) |
C13—N4—C12—C11 | −173.7 (3) | N11—C45—C46—C47 | 177.8 (3) |
C18—N5—C12—N4 | −0.6 (4) | N13—C46—C47—C48 | 0.7 (5) |
C18—N5—C12—C11 | 174.6 (3) | C45—C46—C47—C48 | −178.2 (3) |
C19—C11—C12—N4 | −150.8 (4) | C46—C47—C48—C49 | 0.8 (5) |
C10—C11—C12—N4 | 31.4 (5) | C47—C48—C49—C57 | −2.0 (5) |
C19—C11—C12—N5 | 34.5 (5) | C47—C48—C49—C50 | 178.4 (3) |
C10—C11—C12—N5 | −143.3 (4) | C56—N15—C50—N14 | 0.5 (4) |
C12—N4—C13—C18 | −1.7 (4) | C56—N15—C50—C49 | −179.2 (3) |
C12—N4—C13—C14 | 178.2 (4) | C51—N14—C50—N15 | −1.3 (4) |
N4—C13—C14—C15 | −179.0 (4) | C51—N14—C50—C49 | 178.5 (3) |
C18—C13—C14—C15 | 0.8 (7) | C57—C49—C50—N15 | 26.9 (5) |
C13—C14—C15—C16 | −0.8 (8) | C48—C49—C50—N15 | −153.5 (4) |
C14—C15—C16—C17 | −0.4 (9) | C57—C49—C50—N14 | −152.8 (3) |
C15—C16—C17—C18 | 1.6 (8) | C48—C49—C50—N14 | 26.8 (5) |
C12—N5—C18—C17 | −179.2 (5) | C50—N14—C51—C52 | −177.1 (5) |
C12—N5—C18—C13 | −0.5 (4) | C50—N14—C51—C56 | 1.4 (4) |
C16—C17—C18—N5 | 177.0 (5) | N14—C51—C52—C53 | 178.2 (5) |
C16—C17—C18—C13 | −1.5 (7) | C56—C51—C52—C53 | −0.2 (7) |
N4—C13—C18—N5 | 1.3 (4) | C51—C52—C53—C54 | 1.3 (9) |
C14—C13—C18—N5 | −178.6 (4) | C52—C53—C54—C55 | −2 (1) |
N4—C13—C18—C17 | −179.8 (4) | C53—C54—C55—C56 | 1.0 (9) |
C14—C13—C18—C17 | 0.3 (7) | C50—N15—C56—C55 | 178.3 (5) |
C8—N3—C19—C11 | 2.5 (5) | C50—N15—C56—C51 | 0.4 (4) |
Co1—N3—C19—C11 | −177.3 (2) | C54—C55—C56—N15 | −177.6 (5) |
C10—C11—C19—N3 | 2.4 (5) | C54—C55—C56—C51 | 0.1 (7) |
C12—C11—C19—N3 | −175.4 (3) | N14—C51—C56—N15 | −1.2 (5) |
C26—N6—C20—C21 | −174.4 (4) | C52—C51—C56—N15 | 177.6 (4) |
Co1—N6—C20—C21 | −7.2 (6) | N14—C51—C56—C55 | −179.3 (4) |
C26—N6—C20—C25 | 0.8 (3) | C52—C51—C56—C55 | −0.5 (7) |
Co1—N6—C20—C25 | 168.0 (3) | C46—N13—C57—C49 | −0.3 (5) |
N6—C20—C21—C22 | 174.8 (4) | Co1—N13—C57—C49 | −174.5 (2) |
C25—C20—C21—C22 | 0.2 (5) | C48—C49—C57—N13 | 1.8 (5) |
C20—C21—C22—C23 | 1.4 (6) | C50—C49—C57—N13 | −178.6 (3) |
C21—C22—C23—C24 | −1.3 (7) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···N5 | 0.84 (1) | 1.97 (1) | 2.785 (4) | 165 (4) |
O1w—H1w2···N15 | 0.84 (1) | 2.14 (2) | 2.949 (4) | 162 (4) |
O2w—H2w1···N4 | 0.85 (1) | 2.00 (2) | 2.819 (5) | 163 (6) |
N2—H2n···N9i | 0.85 | 2.20 | 2.888 (4) | 138 |
N10—H10n···O1w | 0.85 | 2.12 | 2.885 (4) | 150 |
N14—H14n···O2wii | 0.85 | 1.97 | 2.818 (5) | 176 |
Symmetry codes: (i) x+1, y, z; (ii) x, y−1, z. |