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In the title compound, [Co(C18H23N10)2](ClO4)2·0.5H2O, the CoII ion is coordinated by six N atoms from the tripodal organic ligand in a distorted square-bipyramidal geometry. There are two cations, four anions and one water molecule in the asymmetric unit.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807028851/er2032sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807028851/er2032Isup2.hkl
Contains datablock I

CCDC reference: 654780

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.013 Å
  • H-atom completeness 96%
  • R factor = 0.077
  • wR factor = 0.195
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O1
Author Response: the H atoms on O1 are unable to be located from difference map

Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O32 .. 2.79 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O43 .. 2.84 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 13 PLAT432_ALERT_2_C Short Inter X...Y Contact O31 .. C33 .. 2.96 Ang.
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C18 H24 Cl2 Co1 N10 O8.5 Atom count from the _atom_site data: C18 H23 Cl2 Co1 N10 O8.5 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C18 H24 Cl2 Co1 N10 O8.5 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 144.00 144.00 0.00 H 192.00 184.00 8.00 Cl 16.00 16.00 0.00 Co 8.00 8.00 0.00 N 80.00 80.00 0.00 O 68.00 68.00 0.00 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT794_ALERT_5_G Check Predicted Bond Valency for Co1 (3) 4.05 PLAT794_ALERT_5_G Check Predicted Bond Valency for Co2 (3) 4.06
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

{Tris[2-(1H-imidazol-2-ylmethyleneamino-κ2N,N')ethyl]amine}cobalt(II) bis(perchlorate) hemihydrate top
Crystal data top
[Co(C18H23N10)2](ClO4)2·0.5H2OF(000) = 2648
Mr = 645.30Dx = 1.760 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 11864 reflections
a = 9.1219 (18) Åθ = 1.8–28.3°
b = 19.005 (4) ŵ = 0.99 mm1
c = 28.251 (6) ÅT = 293 K
β = 95.28 (3)°Prism, yellow
V = 4876.9 (17) Å30.20 × 0.20 × 0.20 mm
Z = 8
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer
9021 independent reflections
Radiation source: fine-focus sealed tube4571 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.100
Detector resolution: 10 pixels mm-1θmax = 25.5°, θmin = 1.8°
φ and ω scansh = 1111
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
k = 2323
Tmin = 0.826, Tmax = 0.826l = 3434
37068 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.077H-atom parameters constrained
wR(F2) = 0.195 w = 1/[σ2(Fo2) + 50.096P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max < 0.001
9021 reflectionsΔρmax = 0.69 e Å3
713 parametersΔρmin = 0.82 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00057 (9)
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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.42984 (12)0.68870 (6)0.01789 (4)0.0344 (3)
N10.3803 (8)0.6543 (4)0.0981 (3)0.0465 (19)
N20.3399 (8)0.6025 (3)0.0046 (2)0.0356 (16)
N30.2774 (7)0.6871 (4)0.0574 (2)0.0382 (17)
N40.0674 (8)0.6387 (5)0.0742 (3)0.054 (2)
N50.5934 (7)0.6885 (3)0.0204 (2)0.0364 (16)
N60.5594 (7)0.6372 (3)0.0602 (2)0.0338 (16)
N70.7863 (8)0.6032 (4)0.0777 (3)0.048 (2)
H70.87830.59510.07590.057*
N80.3077 (7)0.7487 (4)0.0239 (2)0.0386 (17)
N90.4965 (8)0.7748 (4)0.0447 (2)0.0409 (18)
N100.4676 (9)0.8872 (4)0.0467 (3)0.053 (2)
H100.43680.92900.03980.064*
C10.3456 (11)0.5824 (4)0.0897 (3)0.047 (2)
H1A0.39150.55320.11240.056*
H1B0.23990.57620.09550.056*
C20.3942 (10)0.5571 (4)0.0403 (3)0.044 (2)
H2A0.35810.50960.03630.053*
H2B0.50090.55580.03600.053*
C30.2262 (10)0.5852 (5)0.0153 (3)0.047 (2)
H30.17430.54390.00790.057*
C40.1849 (10)0.6332 (5)0.0492 (3)0.045 (2)
C50.0888 (11)0.6979 (6)0.0994 (3)0.058 (3)
H50.02520.71580.12030.070*
C60.2166 (10)0.7275 (5)0.0897 (3)0.050 (2)
H60.25640.76890.10300.059*
C70.5265 (11)0.6734 (5)0.1052 (3)0.052 (3)
H7A0.52620.69780.13540.063*
H7B0.58440.63090.10730.063*
C80.5994 (10)0.7193 (5)0.0669 (3)0.046 (2)
H8A0.70140.72660.07270.055*
H8B0.55110.76480.06780.055*
C90.7104 (10)0.6631 (4)0.0005 (3)0.043 (2)
H90.79990.66400.01280.051*
C100.6949 (9)0.6333 (4)0.0455 (3)0.038 (2)
C110.7080 (11)0.5874 (5)0.1140 (3)0.047 (2)
H110.74470.56570.14220.056*
C120.5682 (10)0.6077 (4)0.1034 (3)0.043 (2)
H120.49130.60240.12260.051*
C130.2664 (11)0.7049 (5)0.1056 (3)0.056 (3)
H13A0.19010.68610.12830.067*
H13B0.30600.74660.11970.067*
C140.1982 (10)0.7261 (5)0.0617 (3)0.050 (2)
H14A0.12940.76430.06920.060*
H14B0.14340.68670.05050.060*
C150.3203 (10)0.8138 (5)0.0139 (3)0.048 (2)
H150.26430.84840.03030.058*
C160.4260 (11)0.8289 (4)0.0240 (3)0.046 (2)
C170.5661 (12)0.8694 (5)0.0825 (4)0.059 (3)
H170.61270.90030.10450.070*
C180.5868 (10)0.7991 (5)0.0813 (3)0.050 (2)
H180.65080.77270.10180.060*
Co20.14285 (13)0.03420 (6)0.21501 (4)0.0398 (3)
N110.1720 (9)0.2104 (4)0.2225 (3)0.055 (2)
N120.0287 (8)0.0932 (4)0.2101 (3)0.0436 (18)
N130.1885 (8)0.0362 (4)0.2798 (3)0.050 (2)
N140.0319 (8)0.0187 (4)0.2544 (2)0.0400 (18)
N150.2428 (8)0.0789 (4)0.2694 (3)0.0444 (19)
N160.5234 (8)0.0475 (4)0.2578 (3)0.059 (2)
H160.60210.04360.27680.070*
N170.3049 (7)0.0269 (4)0.2224 (2)0.0430 (18)
N180.2446 (8)0.0855 (4)0.1694 (3)0.0481 (19)
N190.0846 (10)0.0386 (5)0.0867 (3)0.061 (2)
H190.11000.03590.05820.074*
N200.0693 (8)0.0161 (4)0.1608 (3)0.0454 (19)
C190.0200 (11)0.2194 (5)0.2086 (4)0.058 (3)
H19A0.00770.26060.18830.070*
H19B0.03050.22860.23670.070*
C200.0521 (11)0.1578 (5)0.1826 (3)0.052 (3)
H20A0.15690.16660.17660.062*
H20B0.01210.15230.15220.062*
C210.1356 (10)0.0686 (5)0.2310 (3)0.047 (2)
H210.22720.09040.22960.056*
C220.1043 (10)0.0062 (5)0.2561 (3)0.043 (2)
C230.1002 (11)0.0904 (5)0.2927 (3)0.055 (3)
H230.12760.12960.30950.066*
C240.0351 (11)0.0799 (5)0.2777 (3)0.050 (2)
H240.11560.10990.28280.060*
C250.2225 (12)0.2072 (5)0.2715 (3)0.059 (3)
H25A0.17790.24520.28800.070*
H25B0.32820.21430.27490.070*
C260.1877 (11)0.1383 (5)0.2946 (3)0.052 (3)
H26A0.23170.13800.32720.062*
H26B0.08190.13390.29520.062*
C270.3655 (11)0.0509 (5)0.2835 (3)0.052 (3)
H270.42490.06750.30970.062*
C280.4039 (10)0.0067 (5)0.2567 (3)0.050 (2)
C290.4966 (11)0.0954 (6)0.2236 (4)0.062 (3)
H290.56040.13100.21590.074*
C300.3617 (12)0.0834 (5)0.2023 (4)0.058 (3)
H300.31510.10980.17760.070*
C310.2738 (12)0.2116 (5)0.1878 (4)0.064 (3)
H31A0.34830.24660.19700.077*
H31B0.22250.22670.15790.077*
C320.3502 (10)0.1429 (5)0.1794 (3)0.053 (3)
H32A0.40950.14810.15290.064*
H32B0.41560.13110.20740.064*
C330.2274 (10)0.0612 (5)0.1273 (3)0.049 (2)
H330.27640.07870.10230.059*
C340.1273 (11)0.0057 (5)0.1225 (3)0.051 (2)
C350.0044 (12)0.0876 (6)0.1029 (4)0.066 (3)
H350.05100.12390.08530.080*
C360.0133 (10)0.0742 (5)0.1495 (3)0.051 (2)
H360.06640.10000.17000.061*
Cl10.8906 (3)0.55640 (16)0.09967 (13)0.0797 (9)
O110.9930 (11)0.5174 (5)0.1227 (4)0.136 (4)
O120.7597 (10)0.5246 (6)0.1022 (6)0.177 (6)
O130.9506 (15)0.5567 (8)0.0535 (4)0.181 (6)
O140.8821 (13)0.6234 (5)0.1151 (6)0.184 (6)
Cl30.1027 (3)0.15765 (12)0.02051 (9)0.0518 (6)
O310.0975 (8)0.1779 (4)0.0682 (2)0.081 (2)
O320.2482 (8)0.1353 (4)0.0144 (3)0.074 (2)
O330.0040 (8)0.1022 (4)0.0103 (3)0.085 (2)
O340.0664 (11)0.2150 (4)0.0092 (3)0.104 (3)
Cl40.6379 (3)0.05868 (12)0.10708 (9)0.0536 (6)
O410.6310 (11)0.0215 (5)0.1495 (3)0.109 (3)
O420.5231 (8)0.0373 (5)0.0740 (3)0.096 (3)
O430.7744 (8)0.0448 (4)0.0881 (3)0.078 (2)
O440.6254 (9)0.1306 (4)0.1144 (3)0.093 (3)
Cl20.8191 (4)0.72720 (17)0.21136 (11)0.0742 (8)
O210.8893 (12)0.6623 (5)0.2074 (4)0.138 (4)
O220.6734 (11)0.7182 (8)0.1954 (3)0.152 (5)
O230.8898 (17)0.7729 (6)0.1850 (6)0.208 (7)
O240.8347 (12)0.7429 (7)0.2596 (4)0.148 (5)
O10.2632 (7)0.0110 (3)0.0102 (2)0.0571 (18)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0345 (7)0.0294 (6)0.0392 (7)0.0001 (5)0.0030 (5)0.0017 (5)
N10.049 (5)0.042 (4)0.049 (5)0.010 (4)0.005 (4)0.001 (4)
N20.041 (4)0.031 (4)0.035 (4)0.003 (3)0.001 (3)0.006 (3)
N30.034 (4)0.038 (4)0.044 (4)0.006 (3)0.005 (3)0.001 (3)
N40.042 (5)0.072 (6)0.049 (5)0.007 (4)0.010 (4)0.014 (5)
N50.039 (4)0.028 (4)0.043 (4)0.005 (3)0.004 (3)0.003 (3)
N60.042 (4)0.026 (4)0.034 (4)0.001 (3)0.005 (3)0.001 (3)
N70.033 (4)0.048 (5)0.061 (5)0.007 (4)0.005 (4)0.009 (4)
N80.038 (4)0.041 (5)0.038 (4)0.002 (3)0.002 (3)0.004 (3)
N90.044 (4)0.036 (4)0.043 (4)0.004 (3)0.005 (4)0.001 (3)
N100.073 (6)0.032 (4)0.055 (5)0.001 (4)0.007 (5)0.000 (4)
C10.064 (7)0.028 (5)0.048 (6)0.005 (4)0.004 (5)0.007 (4)
C20.059 (6)0.028 (5)0.046 (5)0.001 (4)0.005 (5)0.004 (4)
C30.041 (6)0.045 (6)0.054 (6)0.013 (5)0.006 (5)0.012 (5)
C40.035 (5)0.046 (6)0.052 (6)0.002 (4)0.004 (5)0.009 (5)
C50.048 (7)0.081 (8)0.047 (6)0.016 (6)0.011 (5)0.015 (6)
C60.044 (6)0.053 (6)0.052 (6)0.005 (5)0.007 (5)0.003 (5)
C70.061 (7)0.062 (7)0.035 (5)0.006 (5)0.010 (5)0.008 (5)
C80.054 (6)0.040 (5)0.046 (5)0.012 (4)0.011 (5)0.009 (4)
C90.045 (6)0.038 (5)0.048 (6)0.003 (4)0.016 (5)0.003 (4)
C100.033 (5)0.037 (5)0.044 (5)0.005 (4)0.001 (4)0.004 (4)
C110.054 (6)0.046 (6)0.039 (5)0.003 (5)0.001 (5)0.002 (4)
C120.049 (6)0.044 (5)0.035 (5)0.001 (4)0.006 (4)0.001 (4)
C130.062 (7)0.047 (6)0.056 (6)0.013 (5)0.006 (5)0.003 (5)
C140.043 (6)0.049 (6)0.056 (6)0.011 (5)0.010 (5)0.004 (5)
C150.054 (6)0.042 (6)0.049 (6)0.009 (5)0.013 (5)0.007 (5)
C160.061 (6)0.024 (5)0.051 (6)0.008 (4)0.006 (5)0.006 (4)
C170.069 (7)0.041 (6)0.064 (7)0.006 (5)0.000 (6)0.010 (5)
C180.055 (6)0.044 (6)0.049 (6)0.005 (5)0.005 (5)0.004 (5)
Co20.0355 (7)0.0485 (7)0.0349 (7)0.0006 (6)0.0007 (5)0.0045 (6)
N110.054 (5)0.066 (6)0.047 (5)0.003 (4)0.006 (4)0.004 (4)
N120.041 (5)0.042 (4)0.046 (4)0.002 (4)0.007 (4)0.007 (4)
N130.043 (5)0.056 (5)0.052 (5)0.003 (4)0.002 (4)0.010 (4)
N140.038 (4)0.049 (5)0.033 (4)0.001 (4)0.002 (3)0.008 (3)
N150.029 (4)0.054 (5)0.049 (5)0.008 (4)0.003 (4)0.005 (4)
N160.037 (5)0.066 (6)0.071 (6)0.002 (4)0.008 (4)0.016 (5)
N170.034 (4)0.050 (5)0.044 (4)0.001 (4)0.001 (3)0.007 (4)
N180.042 (5)0.051 (5)0.051 (5)0.006 (4)0.001 (4)0.005 (4)
N190.074 (6)0.068 (6)0.042 (5)0.015 (5)0.004 (4)0.011 (5)
N200.047 (5)0.050 (5)0.039 (4)0.002 (4)0.000 (4)0.003 (4)
C190.064 (7)0.045 (6)0.065 (7)0.008 (5)0.005 (6)0.013 (5)
C200.057 (6)0.046 (6)0.051 (6)0.010 (5)0.001 (5)0.006 (5)
C210.043 (6)0.042 (6)0.056 (6)0.005 (4)0.003 (5)0.002 (5)
C220.041 (6)0.047 (6)0.042 (5)0.003 (4)0.006 (4)0.006 (4)
C230.054 (7)0.059 (7)0.053 (6)0.005 (5)0.009 (5)0.021 (5)
C240.047 (6)0.052 (6)0.052 (6)0.002 (5)0.001 (5)0.017 (5)
C250.063 (7)0.053 (6)0.060 (7)0.002 (5)0.004 (5)0.010 (5)
C260.052 (6)0.064 (7)0.039 (5)0.011 (5)0.000 (4)0.013 (5)
C270.052 (6)0.064 (7)0.038 (5)0.021 (5)0.008 (5)0.009 (5)
C280.040 (6)0.057 (6)0.053 (6)0.000 (5)0.001 (5)0.008 (5)
C290.042 (6)0.070 (7)0.074 (8)0.004 (5)0.004 (6)0.004 (6)
C300.064 (7)0.048 (6)0.063 (7)0.011 (5)0.006 (6)0.006 (5)
C310.069 (8)0.061 (7)0.065 (7)0.005 (6)0.021 (6)0.001 (6)
C320.052 (6)0.057 (6)0.053 (6)0.008 (5)0.016 (5)0.000 (5)
C330.055 (6)0.053 (6)0.040 (6)0.002 (5)0.007 (5)0.011 (5)
C340.061 (7)0.051 (6)0.040 (6)0.010 (5)0.000 (5)0.001 (5)
C350.070 (8)0.060 (7)0.066 (8)0.001 (6)0.007 (6)0.004 (6)
C360.055 (6)0.050 (6)0.045 (6)0.000 (5)0.009 (5)0.003 (5)
Cl10.065 (2)0.0618 (19)0.110 (3)0.0086 (16)0.0085 (18)0.0078 (18)
O110.114 (8)0.113 (8)0.179 (11)0.028 (7)0.007 (7)0.063 (8)
O120.060 (6)0.117 (9)0.344 (18)0.009 (6)0.041 (9)0.059 (10)
O130.177 (12)0.264 (17)0.097 (8)0.055 (11)0.014 (8)0.037 (10)
O140.138 (10)0.076 (7)0.349 (19)0.023 (7)0.079 (11)0.082 (10)
Cl30.0567 (16)0.0457 (14)0.0522 (15)0.0016 (12)0.0009 (12)0.0019 (12)
O310.078 (5)0.117 (7)0.047 (4)0.012 (5)0.003 (4)0.025 (4)
O320.051 (5)0.065 (5)0.108 (6)0.003 (4)0.026 (4)0.018 (4)
O330.070 (5)0.082 (6)0.104 (6)0.040 (4)0.010 (5)0.016 (5)
O340.144 (8)0.069 (5)0.092 (6)0.016 (5)0.019 (6)0.037 (5)
Cl40.0604 (17)0.0440 (14)0.0564 (15)0.0045 (12)0.0055 (13)0.0055 (12)
O410.157 (9)0.113 (7)0.060 (5)0.021 (6)0.028 (5)0.032 (5)
O420.064 (5)0.104 (7)0.113 (7)0.002 (5)0.027 (5)0.038 (6)
O430.050 (5)0.111 (6)0.072 (5)0.025 (4)0.003 (4)0.005 (5)
O440.115 (7)0.038 (4)0.134 (7)0.006 (4)0.052 (6)0.023 (5)
Cl20.076 (2)0.079 (2)0.071 (2)0.0002 (17)0.0212 (17)0.0035 (16)
O210.121 (9)0.097 (8)0.191 (11)0.038 (7)0.007 (8)0.021 (7)
O220.085 (8)0.278 (16)0.093 (7)0.038 (9)0.003 (6)0.015 (9)
O230.268 (17)0.120 (10)0.257 (16)0.024 (10)0.140 (14)0.071 (10)
O240.141 (10)0.214 (13)0.091 (8)0.037 (9)0.012 (7)0.052 (8)
O10.073 (5)0.047 (4)0.052 (4)0.006 (3)0.005 (3)0.003 (3)
Geometric parameters (Å, º) top
Co1—N31.862 (7)N11—C251.417 (11)
Co1—N61.878 (7)N12—C211.273 (11)
Co1—N91.881 (7)N12—C201.459 (11)
Co1—N21.915 (7)N13—C221.336 (11)
Co1—N81.922 (7)N13—C231.338 (11)
Co1—N51.923 (7)N14—C221.334 (10)
N1—C71.414 (11)N14—C241.337 (10)
N1—C131.418 (11)N15—C271.270 (11)
N1—C11.427 (10)N15—C261.450 (11)
N2—C31.268 (10)N16—C291.334 (12)
N2—C21.449 (10)N16—C281.335 (11)
N3—C41.334 (11)N16—H160.8600
N3—C61.350 (11)N17—C281.318 (11)
N4—C51.335 (13)N17—C301.342 (11)
N4—C41.340 (11)N18—C331.273 (11)
N5—C91.267 (10)N18—C321.465 (11)
N5—C81.442 (10)N19—C351.342 (13)
N6—C121.337 (10)N19—C341.346 (11)
N6—C101.342 (10)N19—H190.8600
N7—C101.309 (10)N20—C341.314 (11)
N7—C111.336 (11)N20—C361.358 (11)
N7—H70.8600C19—C201.501 (13)
N8—C151.273 (11)C19—H19A0.9700
N8—C141.457 (10)C19—H19B0.9700
N9—C161.320 (10)C20—H20A0.9700
N9—C181.344 (10)C20—H20B0.9700
N10—C161.319 (11)C21—C221.398 (12)
N10—C171.332 (12)C21—H210.9300
N10—H100.8600C23—C241.356 (12)
C1—C21.505 (11)C23—H230.9300
C1—H1A0.9700C24—H240.9300
C1—H1B0.9700C25—C261.511 (13)
C2—H2A0.9700C25—H25A0.9700
C2—H2B0.9700C25—H25B0.9700
C3—C41.400 (13)C26—H26A0.9700
C3—H30.9300C26—H26B0.9700
C5—C61.346 (13)C27—C281.396 (13)
C5—H50.9300C27—H270.9300
C6—H60.9300C29—C301.339 (13)
C7—C81.498 (12)C29—H290.9300
C7—H7A0.9700C30—H300.9300
C7—H7B0.9700C31—C321.509 (13)
C8—H8A0.9700C31—H31A0.9700
C8—H8B0.9700C31—H31B0.9700
C9—C101.409 (12)C32—H32A0.9700
C9—H90.9300C32—H32B0.9700
C11—C121.340 (12)C33—C341.394 (13)
C11—H110.9300C33—H330.9300
C12—H120.9300C35—C361.350 (13)
C13—C141.495 (12)C35—H350.9300
C13—H13A0.9700C36—H360.9300
C13—H13B0.9700Cl1—O121.335 (10)
C14—H14A0.9700Cl1—O141.345 (10)
C14—H14B0.9700Cl1—O131.367 (11)
C15—C161.402 (12)Cl1—O111.399 (10)
C15—H150.9300Cl3—O341.396 (7)
C17—C181.351 (12)Cl3—O331.400 (7)
C17—H170.9300Cl3—O311.408 (7)
C18—H180.9300Cl3—O321.419 (7)
Co2—N141.865 (7)Cl4—O441.389 (7)
Co2—N171.876 (7)Cl4—O421.399 (7)
Co2—N201.876 (7)Cl4—O411.399 (8)
Co2—N151.911 (7)Cl4—O431.424 (7)
Co2—N121.919 (7)Cl2—O231.347 (11)
Co2—N181.921 (7)Cl2—O221.375 (10)
N11—C311.413 (12)Cl2—O241.389 (9)
N11—C191.416 (12)Cl2—O211.398 (9)
N3—Co1—N694.0 (3)N20—Co2—N1882.5 (3)
N3—Co1—N990.3 (3)N15—Co2—N1895.1 (3)
N6—Co1—N992.1 (3)N12—Co2—N1895.5 (3)
N3—Co1—N282.2 (3)C31—N11—C19119.6 (8)
N6—Co1—N289.5 (3)C31—N11—C25120.2 (9)
N9—Co1—N2172.4 (3)C19—N11—C25120.0 (8)
N3—Co1—N887.5 (3)C21—N12—C20118.3 (8)
N6—Co1—N8174.9 (3)C21—N12—Co2114.0 (6)
N9—Co1—N883.0 (3)C20—N12—Co2127.5 (6)
N2—Co1—N895.5 (3)C22—N13—C23104.0 (8)
N3—Co1—N5177.2 (3)C22—N14—C24105.6 (7)
N6—Co1—N583.2 (3)C22—N14—Co2112.9 (6)
N9—Co1—N589.4 (3)C24—N14—Co2140.8 (7)
N2—Co1—N598.2 (3)C27—N15—C26120.4 (8)
N8—Co1—N595.2 (3)C27—N15—Co2114.2 (7)
C7—N1—C13119.4 (8)C26—N15—Co2125.4 (6)
C7—N1—C1119.8 (8)C29—N16—C28106.6 (8)
C13—N1—C1120.3 (8)C29—N16—H16126.7
C3—N2—C2120.0 (8)C28—N16—H16126.7
C3—N2—Co1114.7 (6)C28—N17—C30106.2 (8)
C2—N2—Co1125.3 (6)C28—N17—Co2112.4 (7)
C4—N3—C6105.2 (8)C30—N17—Co2141.2 (7)
C4—N3—Co1113.8 (6)C33—N18—C32118.2 (8)
C6—N3—Co1140.5 (7)C33—N18—Co2114.7 (7)
C5—N4—C4105.2 (8)C32—N18—Co2126.7 (6)
C9—N5—C8118.6 (8)C35—N19—C34108.7 (9)
C9—N5—Co1113.6 (6)C35—N19—H19125.6
C8—N5—Co1127.4 (6)C34—N19—H19125.6
C12—N6—C10106.3 (7)C34—N20—C36108.6 (8)
C12—N6—Co1141.3 (6)C34—N20—Co2111.7 (6)
C10—N6—Co1112.0 (5)C36—N20—Co2139.1 (7)
C10—N7—C11106.4 (8)N11—C19—C20114.6 (8)
C10—N7—H7126.8N11—C19—H19A108.6
C11—N7—H7126.8C20—C19—H19A108.6
C15—N8—C14119.4 (8)N11—C19—H19B108.6
C15—N8—Co1113.9 (6)C20—C19—H19B108.6
C14—N8—Co1126.5 (6)H19A—C19—H19B107.6
C16—N9—C18108.3 (8)N12—C20—C19111.2 (7)
C16—N9—Co1111.9 (6)N12—C20—H20A109.4
C18—N9—Co1139.6 (6)C19—C20—H20A109.4
C16—N10—C17107.5 (8)N12—C20—H20B109.4
C16—N10—H10126.3C19—C20—H20B109.4
C17—N10—H10126.3H20A—C20—H20B108.0
N1—C1—C2114.2 (7)N12—C21—C22114.6 (8)
N1—C1—H1A108.7N12—C21—H21122.7
C2—C1—H1A108.7C22—C21—H21122.7
N1—C1—H1B108.7N14—C22—N13112.6 (8)
C2—C1—H1B108.7N14—C22—C21115.5 (8)
H1A—C1—H1B107.6N13—C22—C21131.8 (9)
N2—C2—C1111.3 (7)N13—C23—C24110.1 (9)
N2—C2—H2A109.4N13—C23—H23124.9
C1—C2—H2A109.4C24—C23—H23124.9
N2—C2—H2B109.4N14—C24—C23107.6 (9)
C1—C2—H2B109.4N14—C24—H24126.2
H2A—C2—H2B108.0C23—C24—H24126.2
N2—C3—C4114.7 (8)N11—C25—C26113.4 (8)
N2—C3—H3122.7N11—C25—H25A108.9
C4—C3—H3122.7C26—C25—H25A108.9
N3—C4—N4111.8 (9)N11—C25—H25B108.9
N3—C4—C3114.4 (8)C26—C25—H25B108.9
N4—C4—C3133.7 (9)H25A—C25—H25B107.7
N4—C5—C6109.3 (9)N15—C26—C25111.4 (8)
N4—C5—H5125.3N15—C26—H26A109.3
C6—C5—H5125.3C25—C26—H26A109.3
C5—C6—N3108.4 (9)N15—C26—H26B109.3
C5—C6—H6125.8C25—C26—H26B109.3
N3—C6—H6125.8H26A—C26—H26B108.0
N1—C7—C8114.1 (8)N15—C27—C28114.5 (9)
N1—C7—H7A108.7N15—C27—H27122.8
C8—C7—H7A108.7C28—C27—H27122.8
N1—C7—H7B108.7N17—C28—N16110.5 (9)
C8—C7—H7B108.7N17—C28—C27116.0 (9)
H7A—C7—H7B107.6N16—C28—C27133.5 (9)
N5—C8—C7111.7 (7)N16—C29—C30107.9 (10)
N5—C8—H8A109.3N16—C29—H29126.0
C7—C8—H8A109.3C30—C29—H29126.0
N5—C8—H8B109.3C29—C30—N17108.7 (10)
C7—C8—H8B109.3C29—C30—H30125.6
H8A—C8—H8B107.9N17—C30—H30125.6
N5—C9—C10115.1 (8)N11—C31—C32116.0 (9)
N5—C9—H9122.4N11—C31—H31A108.3
C10—C9—H9122.4C32—C31—H31A108.3
N7—C10—N6110.7 (8)N11—C31—H31B108.3
N7—C10—C9133.9 (9)C32—C31—H31B108.3
N6—C10—C9115.4 (8)H31A—C31—H31B107.4
N7—C11—C12109.1 (8)N18—C32—C31111.7 (8)
N7—C11—H11125.4N18—C32—H32A109.3
C12—C11—H11125.4C31—C32—H32A109.3
N6—C12—C11107.6 (8)N18—C32—H32B109.3
N6—C12—H12126.2C31—C32—H32B109.3
C11—C12—H12126.2H32A—C32—H32B107.9
N1—C13—C14114.5 (8)N18—C33—C34112.8 (9)
N1—C13—H13A108.6N18—C33—H33123.6
C14—C13—H13A108.6C34—C33—H33123.6
N1—C13—H13B108.6N20—C34—N19108.1 (9)
C14—C13—H13B108.6N20—C34—C33118.0 (9)
H13A—C13—H13B107.6N19—C34—C33133.4 (10)
N8—C14—C13112.2 (8)N19—C35—C36107.0 (10)
N8—C14—H14A109.2N19—C35—H35126.5
C13—C14—H14A109.2C36—C35—H35126.5
N8—C14—H14B109.2C35—C36—N20107.6 (9)
C13—C14—H14B109.2C35—C36—H36126.2
H14A—C14—H14B107.9N20—C36—H36126.2
N8—C15—C16114.2 (8)O12—Cl1—O14112.8 (7)
N8—C15—H15122.9O12—Cl1—O13109.3 (9)
C16—C15—H15122.9O14—Cl1—O13108.1 (10)
N10—C16—N9109.3 (8)O12—Cl1—O11111.6 (8)
N10—C16—C15133.7 (8)O14—Cl1—O11111.8 (8)
N9—C16—C15116.9 (8)O13—Cl1—O11102.7 (8)
N10—C17—C18108.6 (9)O34—Cl3—O33110.6 (5)
N10—C17—H17125.7O34—Cl3—O31109.6 (5)
C18—C17—H17125.7O33—Cl3—O31109.1 (5)
N9—C18—C17106.3 (9)O34—Cl3—O32109.5 (5)
N9—C18—H18126.9O33—Cl3—O32109.9 (5)
C17—C18—H18126.9O31—Cl3—O32108.2 (5)
N14—Co2—N1793.7 (3)O44—Cl4—O42108.6 (6)
N14—Co2—N2092.2 (3)O44—Cl4—O41111.0 (6)
N17—Co2—N2089.7 (3)O42—Cl4—O41109.7 (6)
N14—Co2—N1590.3 (3)O44—Cl4—O43108.9 (5)
N17—Co2—N1582.7 (3)O42—Cl4—O43108.8 (5)
N20—Co2—N15172.1 (3)O41—Cl4—O43109.8 (5)
N14—Co2—N1282.8 (3)O23—Cl2—O22113.4 (9)
N17—Co2—N12176.5 (3)O23—Cl2—O24113.1 (9)
N20—Co2—N1290.6 (3)O22—Cl2—O24110.9 (7)
N15—Co2—N1297.1 (3)O23—Cl2—O21106.1 (8)
N14—Co2—N18174.5 (3)O22—Cl2—O21107.4 (8)
N17—Co2—N1888.0 (3)O24—Cl2—O21105.2 (8)
N3—Co1—N2—C30.8 (6)N14—Co2—N12—C215.1 (7)
N6—Co1—N2—C395.0 (6)N20—Co2—N12—C2187.1 (7)
N8—Co1—N2—C385.8 (6)N15—Co2—N12—C2194.5 (7)
N5—Co1—N2—C3178.1 (6)N18—Co2—N12—C21169.7 (7)
N3—Co1—N2—C2177.2 (6)N14—Co2—N12—C20179.6 (7)
N6—Co1—N2—C283.1 (6)N20—Co2—N12—C2087.4 (7)
N8—Co1—N2—C296.1 (6)N15—Co2—N12—C2091.0 (7)
N5—Co1—N2—C20.0 (7)N18—Co2—N12—C204.9 (7)
N6—Co1—N3—C492.1 (6)N17—Co2—N14—C22175.5 (6)
N9—Co1—N3—C4175.8 (6)N20—Co2—N14—C2285.7 (6)
N2—Co1—N3—C43.1 (6)N15—Co2—N14—C22101.8 (6)
N8—Co1—N3—C492.8 (6)N12—Co2—N14—C224.7 (6)
N6—Co1—N3—C697.8 (9)N17—Co2—N14—C247.2 (10)
N9—Co1—N3—C65.7 (9)N20—Co2—N14—C2482.6 (10)
N2—Co1—N3—C6173.3 (10)N15—Co2—N14—C2489.9 (10)
N8—Co1—N3—C677.4 (9)N12—Co2—N14—C24173.0 (10)
N6—Co1—N5—C97.1 (6)N14—Co2—N15—C2796.0 (7)
N9—Co1—N5—C985.0 (6)N17—Co2—N15—C272.3 (7)
N2—Co1—N5—C995.6 (6)N12—Co2—N15—C27178.7 (7)
N8—Co1—N5—C9168.0 (6)N18—Co2—N15—C2785.0 (7)
N6—Co1—N5—C8179.2 (7)N14—Co2—N15—C2682.3 (7)
N9—Co1—N5—C888.7 (7)N17—Co2—N15—C26176.1 (7)
N2—Co1—N5—C890.7 (7)N12—Co2—N15—C260.4 (7)
N8—Co1—N5—C85.7 (7)N18—Co2—N15—C2696.7 (7)
N3—Co1—N6—C122.4 (9)N14—Co2—N17—C2894.2 (6)
N9—Co1—N6—C1288.0 (9)N20—Co2—N17—C28173.6 (7)
N2—Co1—N6—C1284.5 (9)N15—Co2—N17—C284.4 (6)
N5—Co1—N6—C12177.2 (9)N18—Co2—N17—C2891.0 (7)
N3—Co1—N6—C10173.3 (6)N14—Co2—N17—C3092.2 (10)
N9—Co1—N6—C1082.9 (6)N20—Co2—N17—C300.1 (11)
N2—Co1—N6—C10104.5 (6)N15—Co2—N17—C30178.0 (11)
N5—Co1—N6—C106.2 (5)N18—Co2—N17—C3082.6 (10)
N3—Co1—N8—C1587.4 (7)N17—Co2—N18—C3385.1 (7)
N9—Co1—N8—C153.2 (6)N20—Co2—N18—C334.8 (7)
N2—Co1—N8—C15169.3 (6)N15—Co2—N18—C33167.6 (7)
N5—Co1—N8—C1592.0 (7)N12—Co2—N18—C3394.7 (7)
N3—Co1—N8—C1487.2 (7)N17—Co2—N18—C3287.4 (8)
N9—Co1—N8—C14177.8 (7)N20—Co2—N18—C32177.3 (8)
N2—Co1—N8—C145.3 (7)N15—Co2—N18—C324.9 (8)
N5—Co1—N8—C1493.5 (7)N12—Co2—N18—C3292.8 (8)
N3—Co1—N9—C1684.8 (6)N14—Co2—N20—C34178.6 (6)
N6—Co1—N9—C16178.9 (6)N17—Co2—N20—C3484.9 (6)
N8—Co1—N9—C162.6 (6)N12—Co2—N20—C3498.6 (7)
N5—Co1—N9—C1697.9 (6)N18—Co2—N20—C343.1 (6)
N3—Co1—N9—C1888.1 (10)N14—Co2—N20—C368.8 (10)
N6—Co1—N9—C185.9 (10)N17—Co2—N20—C3684.9 (10)
N8—Co1—N9—C18175.5 (10)N12—Co2—N20—C3691.6 (10)
N5—Co1—N9—C1889.2 (10)N18—Co2—N20—C36172.9 (10)
C7—N1—C1—C276.0 (11)C31—N11—C19—C2071.9 (12)
C13—N1—C1—C2112.3 (9)C25—N11—C19—C20114.2 (10)
C3—N2—C2—C199.2 (9)C21—N12—C20—C19104.8 (10)
Co1—N2—C2—C182.8 (8)Co2—N12—C20—C1980.9 (10)
N1—C1—C2—N253.2 (11)N11—C19—C20—N1254.5 (11)
C2—N2—C3—C4179.7 (7)C20—N12—C21—C22179.4 (8)
Co1—N2—C3—C41.6 (10)Co2—N12—C21—C224.3 (10)
C6—N3—C4—N41.2 (10)C24—N14—C22—N130.4 (10)
Co1—N3—C4—N4172.3 (6)Co2—N14—C22—N13172.8 (6)
C6—N3—C4—C3178.4 (8)C24—N14—C22—C21176.1 (8)
Co1—N3—C4—C34.8 (10)Co2—N14—C22—C213.7 (10)
C5—N4—C4—N30.8 (10)C23—N13—C22—N141.0 (10)
C5—N4—C4—C3177.3 (10)C23—N13—C22—C21174.8 (10)
N2—C3—C4—N34.2 (12)N12—C21—C22—N140.4 (12)
N2—C3—C4—N4172.2 (9)N12—C21—C22—N13176.2 (9)
C4—N4—C5—C60.1 (10)C22—N13—C23—C241.2 (11)
N4—C5—C6—N30.7 (11)C22—N14—C24—C230.3 (10)
C4—N3—C6—C51.1 (10)Co2—N14—C24—C23168.5 (7)
Co1—N3—C6—C5169.6 (7)N13—C23—C24—N140.9 (11)
C13—N1—C7—C874.1 (10)C31—N11—C25—C26111.6 (10)
C1—N1—C7—C8114.2 (9)C19—N11—C25—C2674.5 (11)
C9—N5—C8—C7106.9 (9)C27—N15—C26—C2597.2 (10)
Co1—N5—C8—C779.7 (9)Co2—N15—C26—C2584.6 (9)
N1—C7—C8—N553.9 (11)N11—C25—C26—N1554.6 (11)
C8—N5—C9—C10179.3 (7)C26—N15—C27—C28178.7 (8)
Co1—N5—C9—C106.3 (10)Co2—N15—C27—C280.3 (10)
C11—N7—C10—N60.1 (10)C30—N17—C28—N161.9 (11)
C11—N7—C10—C9178.1 (9)Co2—N17—C28—N16174.0 (6)
C12—N6—C10—N70.3 (9)C30—N17—C28—C27178.3 (8)
Co1—N6—C10—N7173.9 (6)Co2—N17—C28—C275.8 (10)
C12—N6—C10—C9178.8 (7)C29—N16—C28—N171.1 (11)
Co1—N6—C10—C94.7 (9)C29—N16—C28—C27179.1 (11)
N5—C9—C10—N7179.3 (9)N15—C27—C28—N174.1 (12)
N5—C9—C10—N61.2 (11)N15—C27—C28—N16175.7 (10)
C10—N7—C11—C120.4 (10)C28—N16—C29—C300.1 (12)
C10—N6—C12—C110.5 (9)N16—C29—C30—N171.3 (12)
Co1—N6—C12—C11170.8 (7)C28—N17—C30—C291.9 (11)
N7—C11—C12—N60.6 (10)Co2—N17—C30—C29172.0 (8)
C7—N1—C13—C14113.4 (10)C19—N11—C31—C32112.5 (10)
C1—N1—C13—C1474.9 (11)C25—N11—C31—C3273.6 (12)
C15—N8—C14—C13106.2 (9)C33—N18—C32—C31108.9 (10)
Co1—N8—C14—C1379.5 (9)Co2—N18—C32—C3178.8 (10)
N1—C13—C14—N852.8 (11)N11—C31—C32—N1853.1 (12)
C14—N8—C15—C16178.1 (8)C32—N18—C33—C34178.4 (8)
Co1—N8—C15—C163.1 (10)Co2—N18—C33—C345.2 (10)
C17—N10—C16—N90.1 (11)C36—N20—C34—N191.0 (10)
C17—N10—C16—C15175.3 (11)Co2—N20—C34—N19172.0 (6)
C18—N9—C16—N100.6 (11)C36—N20—C34—C33174.3 (8)
Co1—N9—C16—N10174.5 (6)Co2—N20—C34—C331.3 (11)
C18—N9—C16—C15176.9 (8)C35—N19—C34—N201.6 (11)
Co1—N9—C16—C151.7 (10)C35—N19—C34—C33173.4 (10)
N8—C15—C16—N10176.0 (10)N18—C33—C34—N202.6 (13)
N8—C15—C16—N90.9 (13)N18—C33—C34—N19173.8 (10)
C16—N10—C17—C180.8 (12)C34—N19—C35—C361.5 (12)
C16—N9—C18—C171.1 (11)N19—C35—C36—N200.9 (11)
Co1—N9—C18—C17172.0 (8)C34—N20—C36—C350.1 (11)
N10—C17—C18—N91.2 (12)Co2—N20—C36—C35169.9 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N7—H7···N4i0.861.922.663 (11)144
N10—H10···O1ii0.862.062.816 (10)146
N10—H10···O42ii0.862.382.985 (11)128
N16—H16···N13i0.861.912.654 (11)144
N19—H19···O33iii0.862.463.035 (11)125
N19—H19···O10.862.092.873 (11)151
Symmetry codes: (i) x+1, y, z; (ii) x, y+1, z; (iii) x, y, z.
 

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