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Acta Crystallogr Sect E Struct Rep Online. 2008 October 1; 64(Pt 10): m1223.
Published online 2008 September 6. doi:  10.1107/S1600536808027475
PMCID: PMC2959448

Bis[1-(1-adamantyliminomethyl)-2-naphtholato-κ2 N,O]cobalt(II)

Abstract

The title compound, [Co(C21H22NO)2], crystallizes with two mol­ecules in the asymmetric unit. The coordination environments of the two CoII ions are distorted tetra­hedral. The primary structural difference between the two independent complex mol­ecules lies in the orientations of their adamantyl groups.

Related literature

For structures of the ligand and a copper complex of the ligand, see: Acevedo-Arauz et al. (1992 [triangle]). For a carboxyl­ato-bridged Rh dimer with axial coordination of the neutral ligand, see: Franco et al. (2007 [triangle]).

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Object name is e-64-m1223-scheme1.jpg

Experimental

Crystal data

  • [Co(C21H22NO)2]
  • M r = 667.72
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-64-m1223-efi1.jpg
  • a = 13.9055 (5) Å
  • b = 14.3576 (5) Å
  • c = 19.5899 (6) Å
  • α = 69.938 (2)°
  • β = 71.219 (2)°
  • γ = 68.473 (2)°
  • V = 3330.4 (2) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 0.56 mm−1
  • T = 90 (2) K
  • 0.33 × 0.24 × 0.18 mm

Data collection

  • Bruker SMART APEXII diffractometer
  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996 [triangle]) T min = 0.876, T max = 0.925
  • 42959 measured reflections
  • 15246 independent reflections
  • 11999 reflections with I > 2σ(I)
  • R int = 0.038

Refinement

  • R[F 2 > 2σ(F 2)] = 0.036
  • wR(F 2) = 0.088
  • S = 1.02
  • 15246 reflections
  • 847 parameters
  • H-atom parameters constrained
  • Δρmax = 0.39 e Å−3
  • Δρmin = −0.32 e Å−3

Data collection: APEX2 (Bruker, 2007 [triangle]); cell refinement: SAINT (Bruker, 2007 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: SHELXTL (Sheldrick, 2008 [triangle]); software used to prepare material for publication: SHELXL97.

Table 1
Selected geometric parameters (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808027475/gk2163sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808027475/gk2163Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

The authors thank the University of California, Davis, for acquisition of the Bruker SMART APEXII diffractometer.

supplementary crystallographic information

Comment

The title CoII complex has two bidentate Schiff base ligands in a typical coordination mode involving N and O donor atoms. A similar bidentate mode of coordination for the same ligand has been reported in the bis-CuII complex (Acevedo-Arauz et al., 1992). Earlier (Franco et al., 2007), we reported the structure of a carboxylato-bridged Rh dimer in which the neutral ligand binds axially in a monodentate mode through the oxygen atom and forms an intramolecular hydrogen bond to the N atom. The bidentate coordination mode of the title complex is fundamentally different because the ligand has been deprotonated.

There are two molecules in the asymmetric unit. These are depicted in Fig. 1 as they occur in the structure. The coordination geometry for CoII is in the normal range for complexes of this type. The N2O2 donor set forms a distorted tetrahedral coordination with angles at Co ranging from 93.16 (5)° to 122.20 (6)° in the complex involving Co1 and 94.63 (5)° to 122.25 (6)° in the complex involving Co2. A calculation of the least-squares plane of the thirteen atoms comprising the 2-naphthol-iminomethyl ligand reveals a marked deviation from planarity at the imino carbon atom. An inspection of the structure indicates that this buckling is likely due to a short intramolecular contact between the C—H hydrogen and one of the naphthol H atoms. The deviations of this carbon from the four different ligand planes are 0.1146 (13) Å, C11; 0.1861 (14) Å, C32; 0.0992 (14) Å, C53; 0.1223 (14) Å, C74.

In addition to these differences in buckling of the Schiff base, the two molecules differ in the rotation of the adamantyl substituent. These are attributable to packing interactions.

Experimental

The ligand, 1-(1-adamantyl)iminomethyl)-2-naphthol, was prepared as previously described (Franco et al., 2007). The Co complex was prepared as follows. In a 100 ml round bottom flask, 50 mg of 1-(1-adamantyl)iminomethyl)-2-naphthol (16 mmol) was dissolved in 30 ml of methanol, followed by addition of 7 mg of methanolic NaOH (16 mmol). After the solution was stirred for ten minutes, 16 mg of CoCl2.2(H2O) (8 mmol) dissolved in 15 ml of methanol was added and the reaction mixture stirred for another three hours at room temperature. The solution was then filtered to remove any solids and the solvent removed by use of a rotary evaporator. The residue was crystallized by slow evaporation of a methanol solution to afford red-orange crystals, yield 84%.

Refinement

The C-bound H atoms were positioned geometrically with C—H = 0.95–0.99 Å, and allowed to ride on their parent atoms with Uiso(H) = 1.2 Ueq(C).

Figures

Fig. 1.
A view of both molecules in the asymmetric unit of the title compound with the atom numbering scheme. Displacement ellipsoids are drawn at the 50% probability level.

Crystal data

[Co(C21H22NO)2]Z = 4
Mr = 667.72F(000) = 1412
Triclinic, P1Dx = 1.332 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 13.9055 (5) ÅCell parameters from 5583 reflections
b = 14.3576 (5) Åθ = 2.8–27.4°
c = 19.5899 (6) ŵ = 0.56 mm1
α = 69.938 (2)°T = 90 K
β = 71.219 (2)°Plate, red-orange
γ = 68.473 (2)°0.33 × 0.24 × 0.18 mm
V = 3330.4 (2) Å3

Data collection

Bruker SMART APEXII diffractometer15246 independent reflections
Radiation source: fine-focus sealed tube11999 reflections with I > 2σ(I)
graphiteRint = 0.038
Detector resolution: 8.3 pixels mm-1θmax = 27.5°, θmin = 2.8°
ω scansh = −18→18
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)k = −18→18
Tmin = 0.876, Tmax = 0.925l = −25→25
42959 measured reflections

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088H-atom parameters constrained
S = 1.02w = 1/[σ2(Fo2) + (0.0384P)2 + 1.0354P] where P = (Fo2 + 2Fc2)/3
15246 reflections(Δ/σ)max = 0.002
847 parametersΔρmax = 0.39 e Å3
0 restraintsΔρmin = −0.32 e Å3

Special details

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)

xyzUiso*/Ueq
Co10.588500 (17)0.756438 (17)0.086566 (12)0.01448 (6)
O20.44739 (9)0.80539 (9)0.14274 (7)0.0199 (3)
O10.69699 (9)0.78062 (9)0.11194 (6)0.0191 (3)
N10.62251 (11)0.83082 (10)−0.02092 (8)0.0142 (3)
N20.58369 (11)0.60961 (11)0.11945 (8)0.0148 (3)
C10.77555 (13)0.81402 (13)0.06543 (9)0.0165 (3)
C20.85436 (14)0.81505 (14)0.09778 (10)0.0200 (4)
H20.84720.79040.15030.024*
C30.93834 (14)0.85025 (13)0.05544 (10)0.0196 (4)
H30.98750.85180.07900.024*
C40.95482 (13)0.88506 (13)−0.02376 (10)0.0173 (3)
C51.04467 (14)0.91845 (13)−0.06732 (10)0.0205 (4)
H51.09300.9203−0.04320.025*
C61.06366 (14)0.94821 (14)−0.14352 (11)0.0222 (4)
H61.12390.9715−0.17210.027*
C70.99276 (14)0.94382 (13)−0.17891 (10)0.0203 (4)
H71.00590.9632−0.23180.024*
C80.90448 (13)0.91185 (13)−0.13780 (10)0.0175 (3)
H80.85830.9088−0.16310.021*
C90.88031 (13)0.88328 (12)−0.05871 (9)0.0154 (3)
C100.78698 (13)0.85024 (12)−0.01287 (9)0.0150 (3)
C110.70689 (13)0.86179 (12)−0.04951 (9)0.0149 (3)
H110.71730.8965−0.10110.018*
C120.54877 (13)0.85018 (13)−0.06884 (9)0.0155 (3)
C130.54044 (14)0.74344 (13)−0.06166 (10)0.0201 (4)
H13A0.61070.6999−0.08240.024*
H13B0.51880.7089−0.00830.024*
C140.45935 (15)0.75395 (15)−0.10333 (11)0.0246 (4)
H140.45500.6838−0.09810.029*
C150.35098 (15)0.81967 (16)−0.06975 (11)0.0269 (4)
H15A0.32910.7860−0.01620.032*
H15B0.29730.8257−0.09540.032*
C160.35748 (14)0.92782 (15)−0.07856 (10)0.0246 (4)
H160.28640.9711−0.05720.029*
C170.49498 (16)0.80561 (16)−0.18567 (11)0.0298 (5)
H17A0.44400.8117−0.21350.036*
H17B0.56540.7628−0.20680.036*
C180.43936 (13)0.91824 (14)−0.03720 (10)0.0199 (4)
H18A0.44410.9879−0.04320.024*
H18B0.41650.88700.01670.024*
C190.39209 (15)0.97930 (15)−0.16090 (11)0.0276 (4)
H19A0.39571.0492−0.16660.033*
H19B0.33960.9868−0.18810.033*
C200.50118 (15)0.91321 (16)−0.19370 (10)0.0262 (4)
H200.52380.9472−0.24770.031*
C210.58291 (14)0.90275 (15)−0.15148 (10)0.0215 (4)
H21A0.65380.8611−0.17300.026*
H21B0.58760.9721−0.15680.026*
C220.37224 (13)0.76579 (13)0.15094 (9)0.0175 (4)
C230.26509 (14)0.82850 (14)0.17133 (11)0.0239 (4)
H230.25300.89450.17840.029*
C240.18098 (14)0.79536 (14)0.18072 (11)0.0244 (4)
H240.11130.83840.19480.029*
C250.19442 (14)0.69776 (14)0.17003 (10)0.0207 (4)
C260.10572 (14)0.66529 (15)0.17852 (10)0.0230 (4)
H260.03630.70890.19240.028*
C270.11792 (15)0.57242 (15)0.16719 (10)0.0257 (4)
H270.05760.55140.17350.031*
C280.22060 (15)0.50839 (15)0.14610 (10)0.0243 (4)
H280.22960.44400.13770.029*
C290.30838 (14)0.53796 (14)0.13740 (10)0.0209 (4)
H290.37700.49380.12240.025*
C300.29912 (13)0.63255 (13)0.15019 (9)0.0178 (4)
C310.38928 (13)0.66629 (13)0.14309 (9)0.0171 (3)
C320.49285 (13)0.59156 (13)0.13748 (9)0.0161 (3)
H320.49460.52130.14820.019*
C330.68321 (13)0.52224 (13)0.12298 (9)0.0154 (3)
C340.76264 (13)0.54495 (14)0.04841 (9)0.0189 (4)
H34A0.73510.54550.00750.023*
H34B0.77130.61410.03860.023*
C350.87028 (14)0.46254 (14)0.05038 (10)0.0232 (4)
H350.92120.47820.00150.028*
C360.91327 (14)0.46301 (15)0.11315 (10)0.0231 (4)
H36A0.98320.41050.11440.028*
H36B0.92250.53170.10410.028*
C370.83511 (14)0.43872 (14)0.18776 (10)0.0220 (4)
H370.86320.43870.22880.026*
C380.72696 (13)0.52142 (13)0.18607 (10)0.0182 (4)
H38A0.67660.50620.23450.022*
H38B0.73510.59040.17790.022*
C390.85710 (15)0.35565 (15)0.06471 (11)0.0285 (4)
H39A0.83070.35430.02390.034*
H39B0.92650.30220.06610.034*
C400.82098 (15)0.33239 (14)0.20207 (11)0.0269 (4)
H40A0.77060.31680.25040.032*
H40B0.88990.27840.20440.032*
C410.77850 (15)0.33235 (14)0.13903 (12)0.0264 (4)
H41A0.76950.26280.14820.032*
C420.67056 (14)0.41526 (13)0.13678 (11)0.0225 (4)
H42A0.64240.41490.09650.027*
H42B0.61950.39950.18470.027*
Co20.886744 (17)0.185711 (17)0.585004 (12)0.01390 (6)
O31.00067 (9)0.10345 (9)0.63422 (6)0.0172 (2)
O40.76314 (9)0.13745 (9)0.62356 (6)0.0182 (3)
N30.87112 (10)0.31587 (10)0.60847 (7)0.0139 (3)
N40.90708 (11)0.17854 (10)0.48169 (8)0.0143 (3)
C431.06441 (13)0.14134 (13)0.64622 (9)0.0149 (3)
C441.16275 (13)0.06899 (13)0.66230 (9)0.0183 (4)
H441.1779−0.00110.66230.022*
C451.23434 (13)0.09768 (13)0.67740 (9)0.0187 (4)
H451.29830.04720.68810.022*
C461.21613 (13)0.20208 (13)0.67764 (9)0.0158 (3)
C471.29146 (13)0.23070 (14)0.69404 (9)0.0191 (4)
H471.35380.17910.70670.023*
C481.27664 (14)0.33105 (14)0.69216 (10)0.0214 (4)
H481.32800.34930.70330.026*
C491.18440 (14)0.40625 (14)0.67358 (10)0.0220 (4)
H491.17370.47630.67170.026*
C501.10900 (14)0.38079 (14)0.65797 (10)0.0200 (4)
H501.04730.43380.64550.024*
C511.12092 (13)0.27747 (13)0.66006 (9)0.0158 (3)
C521.04294 (13)0.24605 (13)0.64497 (9)0.0153 (3)
C530.94385 (13)0.32323 (13)0.63285 (9)0.0153 (3)
H530.93040.38680.64410.018*
C540.77189 (13)0.40338 (12)0.60191 (9)0.0143 (3)
C550.77324 (13)0.50404 (13)0.61211 (10)0.0176 (4)
H55A0.83210.52820.57440.021*
H55B0.78500.49130.66220.021*
C560.66674 (14)0.58790 (13)0.60358 (10)0.0198 (4)
H560.66850.65320.61020.024*
C570.64941 (15)0.60857 (14)0.52579 (11)0.0241 (4)
H57A0.70760.63300.48730.029*
H57B0.58170.66300.51990.029*
C580.64665 (14)0.50811 (14)0.51598 (10)0.0218 (4)
H580.63500.52100.46530.026*
C590.75287 (13)0.42466 (13)0.52432 (9)0.0177 (4)
H59A0.75200.36000.51710.021*
H59B0.81140.44820.48560.021*
C600.57627 (14)0.55089 (14)0.66338 (10)0.0216 (4)
H60A0.58710.53870.71360.026*
H60B0.50770.60460.65860.026*
C610.57431 (14)0.45053 (14)0.65338 (10)0.0208 (4)
H610.51530.42610.69220.025*
C620.55641 (14)0.47087 (14)0.57561 (11)0.0230 (4)
H62A0.55390.40650.56900.028*
H62B0.48780.52410.57030.028*
C630.68031 (13)0.36759 (13)0.66175 (9)0.0171 (3)
H63A0.67860.30200.65660.020*
H63B0.69170.35460.71190.020*
C640.70488 (13)0.13519 (12)0.58424 (10)0.0175 (4)
C650.60514 (14)0.11461 (14)0.62443 (11)0.0233 (4)
H650.58480.10520.67700.028*
C660.53954 (14)0.10844 (14)0.58876 (12)0.0261 (4)
H660.47540.09230.61730.031*
C670.56351 (14)0.12523 (13)0.51025 (11)0.0221 (4)
C680.49154 (15)0.12397 (14)0.47355 (13)0.0288 (5)
H680.42730.10840.50250.035*
C690.51192 (16)0.14445 (15)0.39802 (13)0.0318 (5)
H690.46320.14220.37440.038*
C700.60583 (17)0.16889 (15)0.35577 (12)0.0311 (5)
H700.62010.18470.30290.037*
C710.67797 (15)0.17039 (14)0.38951 (11)0.0246 (4)
H710.74110.18720.35930.029*
C720.66044 (14)0.14760 (13)0.46771 (10)0.0190 (4)
C730.73407 (13)0.14876 (12)0.50606 (10)0.0165 (3)
C740.83515 (13)0.16210 (12)0.46196 (9)0.0158 (3)
H740.85160.15840.41180.019*
C751.00216 (13)0.19701 (13)0.42137 (9)0.0142 (3)
C760.96679 (13)0.29700 (13)0.36171 (9)0.0169 (3)
H76A0.91730.28900.33880.020*
H76B0.92900.35550.38530.020*
C771.06352 (14)0.32036 (13)0.30118 (10)0.0192 (4)
H771.03970.38490.26240.023*
C781.13780 (14)0.33519 (14)0.33722 (10)0.0213 (4)
H78A1.10020.39390.36060.026*
H78B1.20000.35140.29860.026*
C791.17465 (14)0.23610 (14)0.39641 (10)0.0208 (4)
H791.22310.24580.41990.025*
C801.07802 (13)0.21172 (14)0.45621 (10)0.0184 (4)
H80A1.10180.14790.49460.022*
H80B1.04040.26910.48080.022*
C811.23330 (14)0.14586 (14)0.35980 (11)0.0239 (4)
H81A1.25810.08180.39770.029*
H81B1.29610.16060.32120.029*
C821.15870 (14)0.13049 (14)0.32418 (10)0.0220 (4)
H821.19720.07160.30030.026*
C831.12133 (14)0.22924 (14)0.26513 (10)0.0222 (4)
H83A1.07290.21950.24220.027*
H83B1.18310.24410.22540.027*
C841.06196 (13)0.10605 (13)0.38499 (10)0.0188 (4)
H84A1.01410.09460.36260.023*
H84B1.08580.04210.42330.023*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Co10.01407 (12)0.01428 (12)0.01469 (12)−0.00514 (9)−0.00332 (9)−0.00202 (9)
O20.0169 (6)0.0188 (6)0.0221 (6)−0.0056 (5)−0.0016 (5)−0.0049 (5)
O10.0197 (6)0.0236 (7)0.0159 (6)−0.0113 (5)−0.0040 (5)−0.0015 (5)
N10.0145 (7)0.0129 (7)0.0154 (7)−0.0026 (5)−0.0047 (6)−0.0039 (6)
N20.0136 (7)0.0157 (7)0.0139 (7)−0.0037 (6)−0.0023 (5)−0.0035 (6)
C10.0155 (8)0.0152 (8)0.0189 (9)−0.0049 (7)−0.0038 (7)−0.0039 (7)
C20.0212 (9)0.0211 (9)0.0170 (9)−0.0057 (7)−0.0075 (7)−0.0016 (7)
C30.0177 (9)0.0190 (9)0.0252 (9)−0.0053 (7)−0.0103 (7)−0.0045 (7)
C40.0162 (8)0.0127 (8)0.0225 (9)−0.0028 (7)−0.0052 (7)−0.0048 (7)
C50.0167 (9)0.0176 (9)0.0287 (10)−0.0047 (7)−0.0073 (7)−0.0060 (8)
C60.0149 (9)0.0194 (9)0.0297 (10)−0.0066 (7)−0.0007 (7)−0.0053 (8)
C70.0203 (9)0.0163 (9)0.0209 (9)−0.0044 (7)−0.0014 (7)−0.0048 (7)
C80.0167 (8)0.0141 (8)0.0217 (9)−0.0027 (7)−0.0050 (7)−0.0059 (7)
C90.0157 (8)0.0092 (8)0.0196 (9)−0.0020 (6)−0.0035 (7)−0.0039 (7)
C100.0140 (8)0.0130 (8)0.0188 (9)−0.0038 (6)−0.0040 (7)−0.0049 (7)
C110.0171 (8)0.0126 (8)0.0142 (8)−0.0039 (7)−0.0035 (7)−0.0029 (6)
C120.0155 (8)0.0185 (9)0.0153 (8)−0.0061 (7)−0.0048 (7)−0.0049 (7)
C130.0206 (9)0.0191 (9)0.0239 (9)−0.0061 (7)−0.0080 (7)−0.0065 (7)
C140.0279 (10)0.0247 (10)0.0294 (10)−0.0114 (8)−0.0112 (8)−0.0083 (8)
C150.0231 (10)0.0374 (11)0.0261 (10)−0.0141 (9)−0.0117 (8)−0.0036 (9)
C160.0176 (9)0.0303 (10)0.0261 (10)−0.0027 (8)−0.0090 (8)−0.0083 (8)
C170.0322 (11)0.0407 (12)0.0248 (10)−0.0101 (9)−0.0107 (9)−0.0146 (9)
C180.0188 (9)0.0209 (9)0.0205 (9)−0.0028 (7)−0.0072 (7)−0.0065 (7)
C190.0290 (11)0.0281 (10)0.0280 (10)−0.0064 (8)−0.0170 (9)−0.0020 (8)
C200.0282 (10)0.0362 (11)0.0167 (9)−0.0130 (9)−0.0084 (8)−0.0027 (8)
C210.0219 (9)0.0270 (10)0.0174 (9)−0.0101 (8)−0.0059 (7)−0.0032 (8)
C220.0168 (8)0.0173 (9)0.0144 (8)−0.0049 (7)−0.0022 (7)−0.0005 (7)
C230.0202 (9)0.0164 (9)0.0284 (10)−0.0019 (7)−0.0036 (8)−0.0030 (8)
C240.0150 (9)0.0210 (9)0.0266 (10)0.0005 (7)−0.0027 (7)−0.0013 (8)
C250.0171 (9)0.0230 (9)0.0163 (9)−0.0047 (7)−0.0045 (7)0.0015 (7)
C260.0134 (8)0.0286 (10)0.0195 (9)−0.0051 (7)−0.0050 (7)0.0030 (8)
C270.0202 (9)0.0336 (11)0.0231 (10)−0.0138 (8)−0.0078 (8)0.0021 (8)
C280.0250 (10)0.0288 (10)0.0225 (10)−0.0128 (8)−0.0069 (8)−0.0038 (8)
C290.0174 (9)0.0255 (10)0.0188 (9)−0.0060 (7)−0.0033 (7)−0.0054 (8)
C300.0159 (8)0.0197 (9)0.0133 (8)−0.0052 (7)−0.0035 (7)0.0015 (7)
C310.0154 (8)0.0188 (9)0.0144 (8)−0.0055 (7)−0.0021 (7)−0.0015 (7)
C320.0177 (8)0.0162 (8)0.0140 (8)−0.0061 (7)−0.0031 (7)−0.0026 (7)
C330.0133 (8)0.0155 (8)0.0173 (8)−0.0031 (7)−0.0041 (7)−0.0045 (7)
C340.0168 (9)0.0221 (9)0.0158 (9)−0.0056 (7)−0.0020 (7)−0.0041 (7)
C350.0159 (9)0.0270 (10)0.0217 (9)−0.0012 (7)−0.0008 (7)−0.0087 (8)
C360.0147 (9)0.0229 (10)0.0304 (10)−0.0026 (7)−0.0058 (8)−0.0073 (8)
C370.0190 (9)0.0237 (9)0.0223 (9)−0.0017 (7)−0.0094 (7)−0.0050 (8)
C380.0183 (9)0.0175 (9)0.0158 (8)−0.0028 (7)−0.0035 (7)−0.0035 (7)
C390.0215 (10)0.0285 (11)0.0360 (11)0.0034 (8)−0.0083 (8)−0.0186 (9)
C400.0205 (10)0.0210 (10)0.0304 (11)−0.0006 (8)−0.0071 (8)−0.0005 (8)
C410.0215 (10)0.0144 (9)0.0433 (12)−0.0022 (7)−0.0090 (9)−0.0089 (8)
C420.0165 (9)0.0170 (9)0.0343 (11)−0.0041 (7)−0.0063 (8)−0.0070 (8)
Co20.01420 (12)0.01327 (11)0.01472 (12)−0.00393 (9)−0.00410 (9)−0.00341 (9)
O30.0180 (6)0.0151 (6)0.0198 (6)−0.0049 (5)−0.0071 (5)−0.0031 (5)
O40.0189 (6)0.0195 (6)0.0180 (6)−0.0086 (5)−0.0022 (5)−0.0053 (5)
N30.0130 (7)0.0136 (7)0.0137 (7)−0.0028 (5)−0.0031 (5)−0.0029 (5)
N40.0152 (7)0.0113 (7)0.0157 (7)−0.0040 (5)−0.0037 (6)−0.0020 (5)
C430.0161 (8)0.0180 (8)0.0097 (8)−0.0059 (7)−0.0025 (6)−0.0016 (6)
C440.0190 (9)0.0149 (8)0.0176 (9)−0.0025 (7)−0.0040 (7)−0.0028 (7)
C450.0144 (8)0.0188 (9)0.0175 (9)−0.0007 (7)−0.0041 (7)−0.0021 (7)
C460.0143 (8)0.0193 (9)0.0117 (8)−0.0047 (7)−0.0016 (6)−0.0027 (7)
C470.0126 (8)0.0260 (10)0.0165 (9)−0.0022 (7)−0.0030 (7)−0.0068 (7)
C480.0185 (9)0.0289 (10)0.0208 (9)−0.0090 (8)−0.0055 (7)−0.0077 (8)
C490.0225 (9)0.0207 (9)0.0269 (10)−0.0067 (8)−0.0058 (8)−0.0102 (8)
C500.0165 (9)0.0201 (9)0.0232 (9)−0.0012 (7)−0.0063 (7)−0.0080 (7)
C510.0151 (8)0.0198 (9)0.0125 (8)−0.0048 (7)−0.0025 (6)−0.0051 (7)
C520.0137 (8)0.0158 (8)0.0143 (8)−0.0029 (7)−0.0031 (6)−0.0026 (7)
C530.0162 (8)0.0149 (8)0.0145 (8)−0.0045 (7)−0.0022 (6)−0.0047 (7)
C540.0126 (8)0.0134 (8)0.0165 (8)−0.0006 (6)−0.0054 (6)−0.0048 (7)
C550.0153 (8)0.0161 (8)0.0234 (9)−0.0036 (7)−0.0061 (7)−0.0067 (7)
C560.0177 (9)0.0149 (9)0.0280 (10)−0.0018 (7)−0.0077 (7)−0.0075 (7)
C570.0231 (10)0.0163 (9)0.0281 (10)0.0011 (7)−0.0107 (8)−0.0028 (8)
C580.0221 (9)0.0209 (9)0.0211 (9)0.0007 (7)−0.0118 (8)−0.0051 (7)
C590.0187 (9)0.0177 (9)0.0170 (8)−0.0029 (7)−0.0063 (7)−0.0051 (7)
C600.0167 (9)0.0196 (9)0.0270 (10)0.0014 (7)−0.0061 (7)−0.0104 (8)
C610.0146 (8)0.0211 (9)0.0259 (10)−0.0040 (7)−0.0021 (7)−0.0085 (8)
C620.0156 (9)0.0231 (10)0.0343 (11)−0.0005 (7)−0.0122 (8)−0.0114 (8)
C630.0156 (8)0.0166 (8)0.0182 (9)−0.0029 (7)−0.0029 (7)−0.0064 (7)
C640.0159 (8)0.0107 (8)0.0258 (9)−0.0031 (7)−0.0038 (7)−0.0061 (7)
C650.0195 (9)0.0232 (10)0.0275 (10)−0.0086 (8)0.0023 (8)−0.0114 (8)
C660.0142 (9)0.0229 (10)0.0422 (12)−0.0073 (7)0.0022 (8)−0.0151 (9)
C670.0162 (9)0.0146 (9)0.0381 (11)−0.0023 (7)−0.0078 (8)−0.0105 (8)
C680.0166 (9)0.0195 (10)0.0558 (14)−0.0020 (8)−0.0125 (9)−0.0155 (9)
C690.0283 (11)0.0212 (10)0.0568 (14)−0.0014 (8)−0.0279 (10)−0.0124 (10)
C700.0367 (12)0.0248 (10)0.0373 (12)−0.0044 (9)−0.0233 (10)−0.0055 (9)
C710.0263 (10)0.0191 (9)0.0317 (11)−0.0058 (8)−0.0139 (8)−0.0043 (8)
C720.0185 (9)0.0111 (8)0.0286 (10)−0.0017 (7)−0.0089 (7)−0.0060 (7)
C730.0157 (8)0.0114 (8)0.0232 (9)−0.0040 (7)−0.0059 (7)−0.0039 (7)
C740.0188 (8)0.0124 (8)0.0155 (8)−0.0032 (7)−0.0053 (7)−0.0027 (7)
C750.0140 (8)0.0143 (8)0.0141 (8)−0.0046 (6)−0.0019 (6)−0.0040 (6)
C760.0169 (8)0.0141 (8)0.0190 (9)−0.0027 (7)−0.0062 (7)−0.0033 (7)
C770.0222 (9)0.0160 (9)0.0169 (9)−0.0071 (7)−0.0038 (7)0.0001 (7)
C780.0221 (9)0.0197 (9)0.0231 (9)−0.0119 (8)0.0011 (7)−0.0062 (7)
C790.0175 (9)0.0255 (10)0.0211 (9)−0.0104 (7)−0.0037 (7)−0.0042 (8)
C800.0171 (9)0.0202 (9)0.0181 (9)−0.0068 (7)−0.0042 (7)−0.0034 (7)
C810.0169 (9)0.0223 (10)0.0251 (10)−0.0050 (7)−0.0002 (7)−0.0020 (8)
C820.0200 (9)0.0186 (9)0.0245 (10)−0.0047 (7)0.0027 (7)−0.0101 (8)
C830.0214 (9)0.0283 (10)0.0173 (9)−0.0100 (8)0.0020 (7)−0.0091 (8)
C840.0175 (9)0.0153 (8)0.0231 (9)−0.0049 (7)−0.0018 (7)−0.0066 (7)

Geometric parameters (Å, °)

Co1—O11.9051 (12)Co2—O31.9139 (12)
Co1—O21.9192 (12)Co2—O41.9194 (12)
Co1—N11.9962 (14)Co2—N31.9945 (13)
Co1—N22.0019 (14)Co2—N41.9849 (14)
O2—C221.306 (2)O3—C431.3088 (19)
O1—C11.303 (2)O4—C641.300 (2)
N1—C111.295 (2)N3—C531.299 (2)
N1—C121.497 (2)N3—C541.493 (2)
N2—C321.295 (2)N4—C741.300 (2)
N2—C331.491 (2)N4—C751.500 (2)
C1—C101.416 (2)C43—C521.414 (2)
C1—C21.438 (2)C43—C441.435 (2)
C2—C31.352 (2)C44—C451.350 (2)
C2—H20.9500C44—H440.9500
C3—C41.426 (2)C45—C461.427 (2)
C3—H30.9500C45—H450.9500
C4—C51.411 (2)C46—C471.412 (2)
C4—C91.425 (2)C46—C511.425 (2)
C5—C61.368 (3)C47—C481.368 (3)
C5—H50.9500C47—H470.9500
C6—C71.404 (2)C48—C491.399 (3)
C6—H60.9500C48—H480.9500
C7—C81.375 (2)C49—C501.375 (2)
C7—H70.9500C49—H490.9500
C8—C91.418 (2)C50—C511.418 (2)
C8—H80.9500C50—H500.9500
C9—C101.458 (2)C51—C521.457 (2)
C10—C111.442 (2)C52—C531.447 (2)
C11—H110.9500C53—H530.9500
C12—C211.532 (2)C54—C551.533 (2)
C12—C131.534 (2)C54—C591.534 (2)
C12—C181.540 (2)C54—C631.538 (2)
C13—C141.531 (2)C55—C561.544 (2)
C13—H13A0.9900C55—H55A0.9900
C13—H13B0.9900C55—H55B0.9900
C14—C171.527 (3)C56—C571.530 (3)
C14—C151.529 (3)C56—C601.534 (3)
C14—H141.0000C56—H561.0000
C15—C161.536 (3)C57—C581.534 (2)
C15—H15A0.9900C57—H57A0.9900
C15—H15B0.9900C57—H57B0.9900
C16—C191.524 (3)C58—C621.531 (3)
C16—C181.541 (2)C58—C591.538 (2)
C16—H161.0000C58—H581.0000
C17—C201.530 (3)C59—H59A0.9900
C17—H17A0.9900C59—H59B0.9900
C17—H17B0.9900C60—C611.530 (2)
C18—H18A0.9900C60—H60A0.9900
C18—H18B0.9900C60—H60B0.9900
C19—C201.533 (3)C61—C631.533 (2)
C19—H19A0.9900C61—C621.534 (3)
C19—H19B0.9900C61—H611.0000
C20—C211.547 (2)C62—H62A0.9900
C20—H201.0000C62—H62B0.9900
C21—H21A0.9900C63—H63A0.9900
C21—H21B0.9900C63—H63B0.9900
C22—C311.414 (2)C64—C731.415 (2)
C22—C231.439 (2)C64—C651.438 (2)
C23—C241.356 (3)C65—C661.357 (3)
C23—H230.9500C65—H650.9500
C24—C251.424 (3)C66—C671.418 (3)
C24—H240.9500C66—H660.9500
C25—C261.415 (2)C67—C681.416 (2)
C25—C301.426 (2)C67—C721.423 (2)
C26—C271.367 (3)C68—C691.360 (3)
C26—H260.9500C68—H680.9500
C27—C281.404 (3)C69—C701.398 (3)
C27—H270.9500C69—H690.9500
C28—C291.377 (2)C70—C711.377 (3)
C28—H280.9500C70—H700.9500
C29—C301.417 (2)C71—C721.410 (3)
C29—H290.9500C71—H710.9500
C30—C311.454 (2)C72—C731.459 (2)
C31—C321.443 (2)C73—C741.436 (2)
C32—H320.9500C74—H740.9500
C33—C421.532 (2)C75—C801.533 (2)
C33—C341.536 (2)C75—C841.538 (2)
C33—C381.538 (2)C75—C761.539 (2)
C34—C351.532 (2)C76—C771.536 (2)
C34—H34A0.9900C76—H76A0.9900
C34—H34B0.9900C76—H76B0.9900
C35—C391.532 (3)C77—C781.531 (2)
C35—C361.533 (3)C77—C831.534 (2)
C35—H351.0000C77—H771.0000
C36—C371.531 (3)C78—C791.532 (3)
C36—H36A0.9900C78—H78A0.9900
C36—H36B0.9900C78—H78B0.9900
C37—C401.529 (3)C79—C811.531 (3)
C37—C381.539 (2)C79—C801.533 (2)
C37—H371.0000C79—H791.0000
C38—H38A0.9900C80—H80A0.9900
C38—H38B0.9900C80—H80B0.9900
C39—C411.528 (3)C81—C821.533 (3)
C39—H39A0.9900C81—H81A0.9900
C39—H39B0.9900C81—H81B0.9900
C40—C411.531 (3)C82—C831.530 (3)
C40—H40A0.9900C82—C841.543 (2)
C40—H40B0.9900C82—H821.0000
C41—C421.539 (2)C83—H83A0.9900
C41—H41A1.0000C83—H83B0.9900
C42—H42A0.9900C84—H84A0.9900
C42—H42B0.9900C84—H84B0.9900
O1—Co1—O2115.23 (5)O3—Co2—O4114.40 (5)
O1—Co1—N194.93 (5)O3—Co2—N394.94 (5)
O2—Co1—N1117.15 (5)O3—Co2—N4116.97 (5)
O1—Co1—N2115.95 (5)O4—Co2—N3115.20 (5)
O2—Co1—N293.16 (5)O4—Co2—N494.63 (5)
N1—Co1—N2122.20 (6)N3—Co2—N4122.25 (6)
C22—O2—Co1121.77 (11)C43—O3—Co2123.99 (10)
C1—O1—Co1126.36 (11)C64—O4—Co2125.92 (11)
C11—N1—C12119.94 (14)C53—N3—C54119.82 (13)
C11—N1—Co1121.19 (11)C53—N3—Co2120.68 (11)
C12—N1—Co1118.86 (10)C54—N3—Co2119.41 (10)
C32—N2—C33120.42 (14)C74—N4—C75116.28 (13)
C32—N2—Co1119.07 (11)C74—N4—Co2121.06 (11)
C33—N2—Co1120.51 (10)C75—N4—Co2122.59 (10)
O1—C1—C10124.93 (15)O3—C43—C52125.09 (15)
O1—C1—C2116.18 (15)O3—C43—C44116.04 (15)
C10—C1—C2118.88 (15)C52—C43—C44118.87 (15)
C3—C2—C1121.71 (16)C45—C44—C43121.92 (16)
C3—C2—H2119.1C45—C44—H44119.0
C1—C2—H2119.1C43—C44—H44119.0
C2—C3—C4121.53 (16)C44—C45—C46121.48 (16)
C2—C3—H3119.2C44—C45—H45119.3
C4—C3—H3119.2C46—C45—H45119.3
C5—C4—C9120.22 (16)C47—C46—C51120.43 (15)
C5—C4—C3120.82 (16)C47—C46—C45120.80 (15)
C9—C4—C3118.94 (15)C51—C46—C45118.76 (15)
C6—C5—C4121.44 (16)C48—C47—C46121.45 (16)
C6—C5—H5119.3C48—C47—H47119.3
C4—C5—H5119.3C46—C47—H47119.3
C5—C6—C7119.04 (16)C47—C48—C49118.71 (16)
C5—C6—H6120.5C47—C48—H48120.6
C7—C6—H6120.5C49—C48—H48120.6
C8—C7—C6120.70 (17)C50—C49—C48121.30 (17)
C8—C7—H7119.7C50—C49—H49119.4
C6—C7—H7119.7C48—C49—H49119.4
C7—C8—C9122.00 (16)C49—C50—C51121.70 (16)
C7—C8—H8119.0C49—C50—H50119.2
C9—C8—H8119.0C51—C50—H50119.2
C8—C9—C4116.53 (15)C50—C51—C46116.39 (15)
C8—C9—C10123.89 (15)C50—C51—C52123.94 (15)
C4—C9—C10119.55 (15)C46—C51—C52119.66 (15)
C1—C10—C11122.76 (15)C43—C52—C53122.64 (15)
C1—C10—C9119.27 (15)C43—C52—C51119.27 (15)
C11—C10—C9117.87 (15)C53—C52—C51118.01 (15)
N1—C11—C10128.12 (16)N3—C53—C52127.69 (15)
N1—C11—H11115.9N3—C53—H53116.2
C10—C11—H11115.9C52—C53—H53116.2
N1—C12—C21115.87 (13)N3—C54—C55115.18 (13)
N1—C12—C13105.69 (13)N3—C54—C59107.40 (13)
C21—C12—C13109.11 (14)C55—C54—C59108.96 (14)
N1—C12—C18108.36 (13)N3—C54—C63107.59 (13)
C21—C12—C18108.13 (14)C55—C54—C63108.29 (13)
C13—C12—C18109.56 (14)C59—C54—C63109.32 (13)
C14—C13—C12110.64 (14)C54—C55—C56109.89 (13)
C14—C13—H13A109.5C54—C55—H55A109.7
C12—C13—H13A109.5C56—C55—H55A109.7
C14—C13—H13B109.5C54—C55—H55B109.7
C12—C13—H13B109.5C56—C55—H55B109.7
H13A—C13—H13B108.1H55A—C55—H55B108.2
C17—C14—C15110.40 (16)C57—C56—C60110.09 (15)
C17—C14—C13108.84 (15)C57—C56—C55109.65 (14)
C15—C14—C13108.88 (15)C60—C56—C55109.34 (14)
C17—C14—H14109.6C57—C56—H56109.2
C15—C14—H14109.6C60—C56—H56109.2
C13—C14—H14109.6C55—C56—H56109.2
C14—C15—C16109.54 (15)C56—C57—C58109.03 (14)
C14—C15—H15A109.8C56—C57—H57A109.9
C16—C15—H15A109.8C58—C57—H57A109.9
C14—C15—H15B109.8C56—C57—H57B109.9
C16—C15—H15B109.8C58—C57—H57B109.9
H15A—C15—H15B108.2H57A—C57—H57B108.3
C19—C16—C15109.78 (16)C62—C58—C57109.56 (15)
C19—C16—C18108.89 (15)C62—C58—C59109.35 (15)
C15—C16—C18109.59 (15)C57—C58—C59109.30 (14)
C19—C16—H16109.5C62—C58—H58109.5
C15—C16—H16109.5C57—C58—H58109.5
C18—C16—H16109.5C59—C58—H58109.5
C14—C17—C20109.55 (15)C54—C59—C58110.28 (14)
C14—C17—H17A109.8C54—C59—H59A109.6
C20—C17—H17A109.8C58—C59—H59A109.6
C14—C17—H17B109.8C54—C59—H59B109.6
C20—C17—H17B109.8C58—C59—H59B109.6
H17A—C17—H17B108.2H59A—C59—H59B108.1
C12—C18—C16109.87 (14)C61—C60—C56109.07 (14)
C12—C18—H18A109.7C61—C60—H60A109.9
C16—C18—H18A109.7C56—C60—H60A109.9
C12—C18—H18B109.7C61—C60—H60B109.9
C16—C18—H18B109.7C56—C60—H60B109.9
H18A—C18—H18B108.2H60A—C60—H60B108.3
C16—C19—C20109.60 (15)C60—C61—C63109.44 (14)
C16—C19—H19A109.7C60—C61—C62109.29 (15)
C20—C19—H19A109.7C63—C61—C62109.75 (14)
C16—C19—H19B109.7C60—C61—H61109.5
C20—C19—H19B109.7C63—C61—H61109.5
H19A—C19—H19B108.2C62—C61—H61109.5
C17—C20—C19109.64 (16)C58—C62—C61109.67 (14)
C17—C20—C21109.43 (16)C58—C62—H62A109.7
C19—C20—C21109.43 (15)C61—C62—H62A109.7
C17—C20—H20109.4C58—C62—H62B109.7
C19—C20—H20109.4C61—C62—H62B109.7
C21—C20—H20109.4H62A—C62—H62B108.2
C12—C21—C20109.54 (14)C61—C63—C54110.17 (14)
C12—C21—H21A109.8C61—C63—H63A109.6
C20—C21—H21A109.8C54—C63—H63A109.6
C12—C21—H21B109.8C61—C63—H63B109.6
C20—C21—H21B109.8C54—C63—H63B109.6
H21A—C21—H21B108.2H63A—C63—H63B108.1
O2—C22—C31124.78 (15)O4—C64—C73124.69 (15)
O2—C22—C23116.39 (15)O4—C64—C65116.66 (16)
C31—C22—C23118.81 (16)C73—C64—C65118.63 (16)
C24—C23—C22121.34 (17)C66—C65—C64121.26 (18)
C24—C23—H23119.3C66—C65—H65119.4
C22—C23—H23119.3C64—C65—H65119.4
C23—C24—C25121.70 (17)C65—C66—C67122.16 (17)
C23—C24—H24119.1C65—C66—H66118.9
C25—C24—H24119.1C67—C66—H66118.9
C26—C25—C24120.98 (16)C68—C67—C66121.41 (17)
C26—C25—C30119.98 (17)C68—C67—C72119.76 (18)
C24—C25—C30119.04 (16)C66—C67—C72118.79 (16)
C27—C26—C25121.35 (17)C69—C68—C67121.75 (19)
C27—C26—H26119.3C69—C68—H68119.1
C25—C26—H26119.3C67—C68—H68119.1
C26—C27—C28119.25 (17)C68—C69—C70118.81 (18)
C26—C27—H27120.4C68—C69—H69120.6
C28—C27—H27120.4C70—C69—H69120.6
C29—C28—C27120.68 (18)C71—C70—C69121.1 (2)
C29—C28—H28119.7C71—C70—H70119.5
C27—C28—H28119.7C69—C70—H70119.5
C28—C29—C30121.78 (17)C70—C71—C72121.64 (19)
C28—C29—H29119.1C70—C71—H71119.2
C30—C29—H29119.1C72—C71—H71119.2
C29—C30—C25116.92 (16)C71—C72—C67116.92 (16)
C29—C30—C31123.84 (16)C71—C72—C73123.71 (16)
C25—C30—C31119.23 (16)C67—C72—C73119.34 (16)
C22—C31—C32121.74 (15)C64—C73—C74122.65 (15)
C22—C31—C30119.71 (15)C64—C73—C72119.65 (15)
C32—C31—C30118.09 (15)C74—C73—C72117.69 (15)
N2—C32—C31127.25 (16)N4—C74—C73128.48 (16)
N2—C32—H32116.4N4—C74—H74115.8
C31—C32—H32116.4C73—C74—H74115.8
N2—C33—C42115.05 (13)N4—C75—C80108.12 (13)
N2—C33—C34107.43 (13)N4—C75—C84112.62 (13)
C42—C33—C34108.71 (14)C80—C75—C84108.37 (13)
N2—C33—C38107.47 (13)N4—C75—C76109.25 (13)
C42—C33—C38108.98 (14)C80—C75—C76108.52 (13)
C34—C33—C38109.06 (13)C84—C75—C76109.87 (14)
C35—C34—C33110.33 (14)C77—C76—C75110.22 (13)
C35—C34—H34A109.6C77—C76—H76A109.6
C33—C34—H34A109.6C75—C76—H76A109.6
C35—C34—H34B109.6C77—C76—H76B109.6
C33—C34—H34B109.6C75—C76—H76B109.6
H34A—C34—H34B108.1H76A—C76—H76B108.1
C39—C35—C34109.61 (15)C78—C77—C83109.92 (14)
C39—C35—C36109.33 (16)C78—C77—C76108.90 (14)
C34—C35—C36109.37 (15)C83—C77—C76109.11 (14)
C39—C35—H35109.5C78—C77—H77109.6
C34—C35—H35109.5C83—C77—H77109.6
C36—C35—H35109.5C76—C77—H77109.6
C37—C36—C35109.23 (14)C77—C78—C79109.62 (14)
C37—C36—H36A109.8C77—C78—H78A109.7
C35—C36—H36A109.8C79—C78—H78A109.7
C37—C36—H36B109.8C77—C78—H78B109.7
C35—C36—H36B109.8C79—C78—H78B109.7
H36A—C36—H36B108.3H78A—C78—H78B108.2
C40—C37—C36109.98 (15)C81—C79—C78109.46 (15)
C40—C37—C38109.15 (15)C81—C79—C80109.03 (14)
C36—C37—C38109.70 (15)C78—C79—C80109.51 (14)
C40—C37—H37109.3C81—C79—H79109.6
C36—C37—H37109.3C78—C79—H79109.6
C38—C37—H37109.3C80—C79—H79109.6
C33—C38—C37109.75 (14)C75—C80—C79110.57 (14)
C33—C38—H38A109.7C75—C80—H80A109.5
C37—C38—H38A109.7C79—C80—H80A109.5
C33—C38—H38B109.7C75—C80—H80B109.5
C37—C38—H38B109.7C79—C80—H80B109.5
H38A—C38—H38B108.2H80A—C80—H80B108.1
C41—C39—C35109.38 (15)C79—C81—C82109.61 (14)
C41—C39—H39A109.8C79—C81—H81A109.7
C35—C39—H39A109.8C82—C81—H81A109.7
C41—C39—H39B109.8C79—C81—H81B109.7
C35—C39—H39B109.8C82—C81—H81B109.7
H39A—C39—H39B108.2H81A—C81—H81B108.2
C37—C40—C41109.28 (15)C83—C82—C81109.61 (15)
C37—C40—H40A109.8C83—C82—C84109.54 (15)
C41—C40—H40A109.8C81—C82—C84109.31 (15)
C37—C40—H40B109.8C83—C82—H82109.5
C41—C40—H40B109.8C81—C82—H82109.5
H40A—C40—H40B108.3C84—C82—H82109.5
C39—C41—C40109.48 (15)C82—C83—C77109.77 (14)
C39—C41—C42109.80 (16)C82—C83—H83A109.7
C40—C41—C42109.43 (15)C77—C83—H83A109.7
C39—C41—H41A109.4C82—C83—H83B109.7
C40—C41—H41A109.4C77—C83—H83B109.7
C42—C41—H41A109.4H83A—C83—H83B108.2
C33—C42—C41109.89 (14)C75—C84—C82109.50 (14)
C33—C42—H42A109.7C75—C84—H84A109.8
C41—C42—H42A109.7C82—C84—H84A109.8
C33—C42—H42B109.7C75—C84—H84B109.8
C41—C42—H42B109.7C82—C84—H84B109.8
H42A—C42—H42B108.2H84A—C84—H84B108.2

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: GK2163).

References

  • Acevedo-Arauz, E., Fernández-G., J. M., Rosales-Hoz, M. J. & Toscano, R. A. (1992). Acta Cryst. C48, 115–120.
  • Bruker (2007). APEX2 and SAINT Bruker AXS Inc., Madison, Wisconsin, USA.
  • Franco, J. U., Olmstead, M. M. & Hammons, J. C. (2007). Acta Cryst. E63, m2606–m2607.
  • Sheldrick, G. M. (1996). SADABS University of Göttingen, Germany.
  • Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. [PubMed]

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