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Acta Crystallogr Sect E Struct Rep Online. 2009 May 1; 65(Pt 5): m529–m530.
Published online 2009 April 18. doi:  10.1107/S1600536809012884
PMCID: PMC2977585

Bromido{dicyclo­hexyl[2′-(dimethyl­amino)biphenyl-2-yl]phosphine-κP}[2-(4,6-dimethyl­pyrimidin-2-yl)ferrocenyl-κ2 C 1,N]palladium(II) dichloro­methane solvate

Abstract

In the title compound, [FePdBr(C5H5)(C11H10N2)(C26H36NP)]·CH2Cl2, the Pd atom displays a distorted square-planar coordination environment. The five-membered metallacycle adopts an envelope conformation with the coordinated cyclo­penta­dienyl C atom 0.4222 (4) Å out of plane. The dihedral angle between the pyrimidinyl ring and substituted cyclo­penta­dienyl ring is 21.47 (2)°. In the crystal structure, the dimeric unit is generated through the C—H(...)π contact via a crystallographic inversion centre, while the C—H(...)Cl contacts in the dimeric centre link the dichlormethane mol­ecules with the Pd complex mol­ecules.

Related literature

For historical background of cyclo­palladated compounds, see: Cope & Sickman (1965 [triangle]). For the properties of cyclo­palladated compounds, see: Dupont et al. (2005 [triangle]); Gong et al. (2007 [triangle]); Xu et al. (2007 [triangle]). For related structures, see: Xu et al. (2008 [triangle], 2009 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-65-0m529-scheme1.jpg

Experimental

Crystal data

  • [FePdBr(C5H5)(C11H10N2)(C26H36NP)]·CH2Cl2
  • M r = 955.91
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-65-0m529-efi1.jpg
  • a = 10.2059 (9) Å
  • b = 10.3637 (9) Å
  • c = 21.900 (2) Å
  • α = 81.195 (1)°
  • β = 76.590 (1)°
  • γ = 72.647 (1)°
  • V = 2141.9 (3) Å3
  • Z = 2
  • Mo Kα radiation
  • μ = 1.89 mm−1
  • T = 293 K
  • 0.37 × 0.24 × 0.21 mm

Data collection

  • Bruker SMART APEX CCD area-detector diffractometer
  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996 [triangle]) T min = 0.540, T max = 0.697
  • 16458 measured reflections
  • 7919 independent reflections
  • 6716 reflections with I > 2σ(I)
  • R int = 0.017

Refinement

  • R[F 2 > 2σ(F 2)] = 0.038
  • wR(F 2) = 0.099
  • S = 1.08
  • 7919 reflections
  • 473 parameters
  • H-atom parameters constrained
  • Δρmax = 1.03 e Å−3
  • Δρmin = −0.69 e Å−3

Data collection: APEX2 (Bruker, 2004 [triangle]); cell refinement: SAINT (Bruker, 2004 [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: SHELXTL.

Table 1
Selected geometric parameters (Å, °)
Table 2
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809012884/si2165sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809012884/si2165Isup2.hkl

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

Acknowledgments

This work was supported by the National Science Foundation of China (No. 20872133) and the Innovation Fund for Outstanding Scholars of Henan Province (No. 074200510005).

supplementary crystallographic information

Comment

Cyclopalladated compounds containing a Pd—C bond intramolecularly stabilized by one donor atom were first reported in the middle 1960's (Cope & Sickman, 1965). Forty years later, the chemistry of these compound has developed into one of the most fruitful fields in organometallic chemistry (Dupont et al., 2005). In the palladium-catalyzed coupling reactions, palladacycles have shown enormous superiority in many respects (Gong et al., 2007; Xu et al., 2007).

The Pd atom in the title complex is in a distorted square-planar environment bonded to the atoms shown in Fig. 1: the Br atom,the pyrimidinyl nitrogen atom and the carbon atom of the ferrocenyl moiety. The Pd—C1 (N1,P1,Br1) bond lengths and the P1—Pd1—N1 and C1—Pd1—Br1 bond angles (Table 1) are within comparable ranges of 162.08 (7) ° - 174.76 (7) ° and 162.27 (9) ° - 166.04 (8) ° (C—Pd—Cl), respectively (Xu et al., 2009). The five-membered metallacycle (containing atoms C1/C2/C11/N1/Pd1) adopts an envelope conformation, with the C1 atom 0.4222 (4) Å out of plane. The dihedral angle between the pyrimidinyl ring and substituted cyclopentadienyl ring is 21.47 (2)°. In the crystal structure, the dimeric unit (Fig.2) is generated through the C—H···π contacts via a crystallographic inversion centre, and the C—H···Cl contact (Table 2) connects a symmetry-related dichlormethane molecule with the Pd complex (Table 2).This hydrogen bonding motif is different from those of related cyclopalladated ferrocene derivatives (Xu et al., 2008; Xu et al., 2009), in which C—H···Cl hydrogen bonds construct the one-dimensional chain structures.

Experimental

The title compound was prepared as described in literature (Xu et al., 2009), using Li2PdBr4 instead of Li2PdCl4 and recrystallized from dichloromethane-petroleum ether solution at room temperature to give the desired product as red crystals suitable for single-crystal X-ray diffraction.

Refinement

H atoms attached to C atoms of the title compound were placed in geometrically idealized positions and treated as riding with C—H distances constrained to 0.93–0.96 Å, and with Uiso(H)=1.2Ueq(C) (1.5Ueq for methyl H).

Figures

Fig. 1.
The molecular structure of the title compound with displacement ellipsoids at the 30% probability level. The dichloromethane molecule is omitted for clarity.
Fig. 2.
The dimeric unit of the title compound formed by the intermolecular C—H···Cl hydrogen bonds and C—H···π interactions. Cg1 is the centroid of the Cp ring C6—C10, symmetry code ...

Crystal data

[FePdBr(C5H5)(C11H10N2)(C26H36NP)]·CH2Cl2Z = 2
Mr = 955.91F(000) = 976
Triclinic, P1Dx = 1.482 Mg m3
a = 10.2059 (9) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.3637 (9) ÅCell parameters from 7107 reflections
c = 21.900 (2) Åθ = 2.5–27.1°
α = 81.195 (1)°µ = 1.89 mm1
β = 76.590 (1)°T = 293 K
γ = 72.647 (1)°Block, red
V = 2141.9 (3) Å30.37 × 0.24 × 0.21 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer7919 independent reflections
Radiation source: fine-focus sealed tube6716 reflections with I > 2σ(I)
graphiteRint = 0.017
[var phi] and ω scansθmax = 25.5°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)h = −12→10
Tmin = 0.540, Tmax = 0.697k = −12→12
16458 measured reflectionsl = −26→26

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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099H-atom parameters constrained
S = 1.08w = 1/[σ2(Fo2) + (0.0421P)2 + 2.3428P] where P = (Fo2 + 2Fc2)/3
7919 reflections(Δ/σ)max = 0.001
473 parametersΔρmax = 1.03 e Å3
0 restraintsΔρmin = −0.69 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 takeninto account individually in the estimation of e.s.d.'s in distances, anglesand torsion angles; correlations between e.s.d.'s in cell parameters are onlyused 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
Pd10.29216 (3)0.66381 (3)0.217306 (12)0.03942 (9)
Fe10.63058 (6)0.70760 (5)0.12158 (2)0.04439 (14)
P10.33910 (9)0.56740 (8)0.31270 (4)0.03503 (19)
Br10.02020 (5)0.68171 (6)0.25105 (2)0.07101 (15)
Cl20.1066 (2)0.5000 (3)0.07189 (12)0.1586 (9)
Cl30.2456 (4)0.2376 (3)0.12552 (12)0.1980 (14)
N10.2744 (3)0.7531 (3)0.12117 (14)0.0477 (7)
N20.3968 (4)0.7000 (3)0.01637 (15)0.0592 (9)
N30.7663 (3)0.2896 (3)0.29096 (16)0.0565 (8)
C10.4926 (4)0.6039 (3)0.17412 (16)0.0395 (7)
C20.5018 (4)0.6044 (3)0.10732 (16)0.0443 (8)
C30.6430 (4)0.5430 (4)0.07875 (18)0.0537 (10)
H30.67880.52970.03390.064*
C40.7212 (4)0.5024 (4)0.1271 (2)0.0544 (10)
H40.82190.45790.12140.065*
C50.6299 (4)0.5404 (3)0.18529 (18)0.0449 (8)
H50.65780.52680.22620.054*
C60.6949 (6)0.8426 (5)0.1587 (2)0.0754 (14)
H60.72050.83020.20010.091*
C70.5625 (6)0.9016 (4)0.1460 (3)0.0746 (14)
H70.47820.93840.17710.090*
C80.5682 (7)0.9016 (5)0.0818 (3)0.0812 (16)
H80.48920.93830.06010.097*
C90.7057 (8)0.8393 (6)0.0538 (3)0.096 (2)
H90.74110.82560.00900.115*
C100.7859 (5)0.8021 (5)0.1023 (3)0.0872 (17)
H100.88660.75770.09700.105*
C110.3860 (4)0.6874 (4)0.07887 (17)0.0477 (9)
C120.2921 (6)0.7939 (5)−0.0063 (2)0.0674 (13)
C130.1860 (6)0.8765 (5)0.0328 (2)0.0724 (13)
H130.12020.94730.01590.087*
C140.1768 (5)0.8542 (4)0.0977 (2)0.0618 (11)
C150.0679 (5)0.9476 (5)0.1408 (3)0.0829 (15)
H15A−0.01020.91030.15700.124*
H15B0.03711.03440.11800.124*
H15C0.10640.95850.17510.124*
C160.3020 (7)0.8073 (5)−0.0767 (2)0.0927 (19)
H16A0.23610.7675−0.08620.139*
H16B0.39510.7613−0.09670.139*
H16C0.28120.9016−0.09210.139*
C170.3460 (4)0.3850 (3)0.32533 (16)0.0397 (8)
H170.39780.34400.35920.048*
C180.2011 (4)0.3582 (4)0.3453 (2)0.0540 (10)
H18A0.15140.39960.38390.065*
H18B0.14670.39820.31280.065*
C190.2181 (5)0.2047 (4)0.3555 (2)0.0662 (12)
H19A0.26730.16630.38990.079*
H19B0.12640.18850.36740.079*
C200.2977 (5)0.1351 (4)0.2974 (2)0.0716 (13)
H20A0.24460.16730.26400.086*
H20B0.30990.03800.30620.086*
C210.4392 (5)0.1628 (4)0.2760 (2)0.0682 (12)
H21A0.48590.12230.23680.082*
H21B0.49620.12060.30730.082*
C220.4266 (4)0.3154 (4)0.26618 (19)0.0518 (9)
H22A0.51940.32910.25510.062*
H22B0.37890.35590.23150.062*
C230.1984 (4)0.6508 (3)0.37623 (16)0.0409 (8)
H230.11340.63080.37160.049*
C240.2157 (4)0.5979 (4)0.44399 (17)0.0508 (9)
H24A0.29470.62050.45270.061*
H24B0.23390.49990.44910.061*
C250.0821 (5)0.6618 (5)0.4903 (2)0.0681 (13)
H25A0.09480.63030.53310.082*
H25B0.00470.63320.48350.082*
C260.0467 (5)0.8173 (5)0.4817 (2)0.0737 (13)
H26A−0.04080.85540.50980.088*
H26B0.11960.84660.49260.088*
C270.0340 (5)0.8691 (4)0.4137 (2)0.0623 (11)
H27A−0.04480.84740.40420.075*
H27B0.01660.96700.40850.075*
C280.1661 (4)0.8057 (4)0.36824 (19)0.0503 (9)
H28A0.24400.83240.37580.060*
H28B0.15470.83850.32540.060*
C290.4941 (3)0.5949 (3)0.33234 (15)0.0372 (7)
C300.5028 (4)0.7283 (3)0.31298 (17)0.0443 (8)
H300.44480.78230.28640.053*
C310.5932 (4)0.7823 (4)0.3316 (2)0.0554 (10)
H310.59530.87130.31780.066*
C320.6802 (5)0.7048 (5)0.3703 (2)0.0632 (11)
H320.73960.74130.38450.076*
C330.6785 (5)0.5717 (4)0.3881 (2)0.0609 (11)
H330.73880.51940.41400.073*
C340.5909 (4)0.5118 (4)0.36905 (17)0.0438 (8)
C350.6087 (4)0.3642 (4)0.39042 (18)0.0460 (8)
C360.6959 (4)0.2591 (4)0.3527 (2)0.0526 (9)
C370.7073 (5)0.1256 (4)0.3780 (2)0.0662 (12)
H370.76200.05540.35360.079*
C380.6395 (6)0.0938 (5)0.4387 (3)0.0771 (14)
H380.64860.00350.45420.092*
C390.5598 (5)0.1945 (5)0.4756 (2)0.0699 (12)
H390.51590.17340.51650.084*
C400.5445 (4)0.3289 (4)0.45172 (19)0.0553 (10)
H400.49000.39730.47720.066*
C420.8764 (5)0.3547 (6)0.2856 (3)0.0867 (16)
H42A0.84160.43190.30990.130*
H42B0.90640.38390.24220.130*
H42C0.95410.29150.30120.130*
C430.8130 (6)0.1821 (5)0.2488 (3)0.0862 (16)
H43A0.88870.11170.26250.129*
H43B0.84450.21830.20680.129*
H43C0.73680.14530.24950.129*
C440.2410 (10)0.4080 (8)0.1087 (4)0.138 (3)
H44A0.23130.44670.14770.166*
H44B0.32920.41540.08200.166*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Pd10.03597 (15)0.04066 (15)0.04152 (15)−0.01016 (11)−0.01180 (11)0.00234 (11)
Fe10.0491 (3)0.0377 (3)0.0443 (3)−0.0144 (2)−0.0046 (2)0.0003 (2)
P10.0351 (4)0.0315 (4)0.0382 (4)−0.0091 (3)−0.0079 (3)−0.0011 (3)
Br10.0486 (2)0.0991 (4)0.0643 (3)−0.0267 (2)−0.0149 (2)0.0144 (2)
Cl20.0879 (13)0.193 (2)0.161 (2)−0.0153 (13)0.0182 (13)−0.0262 (17)
Cl30.345 (5)0.142 (2)0.1273 (18)−0.095 (2)−0.063 (2)0.0086 (15)
N10.0528 (19)0.0448 (17)0.0487 (18)−0.0164 (15)−0.0190 (15)0.0061 (14)
N20.096 (3)0.0469 (19)0.0463 (19)−0.0302 (19)−0.0288 (18)0.0041 (15)
N30.0462 (18)0.0532 (19)0.062 (2)−0.0014 (15)−0.0091 (16)−0.0063 (16)
C10.0429 (19)0.0334 (17)0.0402 (18)−0.0112 (15)−0.0069 (15)0.0024 (14)
C20.059 (2)0.0326 (17)0.0422 (19)−0.0151 (16)−0.0081 (17)−0.0029 (15)
C30.070 (3)0.039 (2)0.045 (2)−0.0119 (18)0.0007 (19)−0.0070 (16)
C40.047 (2)0.041 (2)0.065 (3)−0.0057 (17)0.0009 (19)−0.0053 (18)
C50.043 (2)0.0377 (19)0.047 (2)−0.0068 (15)−0.0078 (16)0.0053 (15)
C60.107 (4)0.071 (3)0.069 (3)−0.053 (3)−0.028 (3)0.007 (2)
C70.094 (4)0.040 (2)0.089 (4)−0.027 (2)−0.003 (3)−0.011 (2)
C80.117 (5)0.046 (3)0.093 (4)−0.034 (3)−0.050 (4)0.025 (3)
C90.159 (6)0.076 (4)0.058 (3)−0.075 (4)0.020 (4)−0.004 (3)
C100.057 (3)0.066 (3)0.136 (5)−0.030 (2)−0.002 (3)−0.001 (3)
C110.069 (3)0.0349 (18)0.047 (2)−0.0231 (18)−0.0209 (19)0.0027 (16)
C120.112 (4)0.050 (2)0.060 (3)−0.042 (3)−0.045 (3)0.016 (2)
C130.092 (4)0.058 (3)0.078 (3)−0.023 (3)−0.052 (3)0.019 (2)
C140.063 (3)0.054 (2)0.074 (3)−0.018 (2)−0.034 (2)0.011 (2)
C150.067 (3)0.067 (3)0.100 (4)0.005 (2)−0.025 (3)0.003 (3)
C160.177 (6)0.064 (3)0.063 (3)−0.052 (4)−0.066 (4)0.018 (2)
C170.0454 (19)0.0312 (17)0.0453 (19)−0.0144 (15)−0.0129 (15)0.0022 (14)
C180.056 (2)0.049 (2)0.062 (2)−0.0258 (19)−0.0076 (19)−0.0030 (18)
C190.073 (3)0.053 (2)0.080 (3)−0.036 (2)−0.014 (2)0.006 (2)
C200.090 (3)0.042 (2)0.093 (4)−0.030 (2)−0.022 (3)−0.008 (2)
C210.076 (3)0.038 (2)0.089 (3)−0.015 (2)−0.008 (3)−0.013 (2)
C220.057 (2)0.040 (2)0.057 (2)−0.0152 (17)−0.0027 (18)−0.0091 (17)
C230.0379 (18)0.0372 (18)0.0446 (19)−0.0077 (14)−0.0058 (15)−0.0026 (15)
C240.055 (2)0.047 (2)0.043 (2)−0.0045 (18)−0.0075 (17)−0.0050 (16)
C250.071 (3)0.067 (3)0.046 (2)0.003 (2)−0.002 (2)−0.003 (2)
C260.068 (3)0.069 (3)0.069 (3)0.001 (2)0.004 (2)−0.025 (2)
C270.062 (3)0.037 (2)0.074 (3)0.0025 (18)−0.002 (2)−0.0109 (19)
C280.053 (2)0.0358 (19)0.057 (2)−0.0084 (17)−0.0060 (18)−0.0027 (16)
C290.0369 (17)0.0375 (17)0.0375 (17)−0.0094 (14)−0.0087 (14)−0.0040 (14)
C300.045 (2)0.0369 (18)0.052 (2)−0.0125 (16)−0.0096 (16)−0.0033 (16)
C310.061 (2)0.046 (2)0.065 (3)−0.0234 (19)−0.012 (2)−0.0048 (19)
C320.063 (3)0.063 (3)0.079 (3)−0.030 (2)−0.024 (2)−0.013 (2)
C330.059 (3)0.063 (3)0.069 (3)−0.018 (2)−0.032 (2)0.001 (2)
C340.045 (2)0.0404 (19)0.045 (2)−0.0093 (16)−0.0131 (16)−0.0013 (15)
C350.045 (2)0.042 (2)0.052 (2)−0.0058 (16)−0.0220 (17)0.0005 (16)
C360.045 (2)0.047 (2)0.062 (2)−0.0005 (17)−0.0219 (18)0.0005 (18)
C370.068 (3)0.045 (2)0.076 (3)0.001 (2)−0.021 (2)0.000 (2)
C380.088 (4)0.047 (3)0.088 (4)−0.009 (2)−0.026 (3)0.012 (2)
C390.081 (3)0.065 (3)0.062 (3)−0.022 (3)−0.019 (2)0.011 (2)
C400.062 (3)0.054 (2)0.050 (2)−0.013 (2)−0.0198 (19)0.0008 (18)
C420.051 (3)0.109 (4)0.098 (4)−0.023 (3)−0.007 (3)−0.011 (3)
C430.085 (4)0.076 (3)0.082 (4)0.000 (3)−0.001 (3)−0.025 (3)
C440.198 (9)0.139 (7)0.125 (6)−0.101 (6)−0.080 (6)0.033 (5)

Geometric parameters (Å, °)

Pd1—C11.997 (3)C18—H18A0.9700
Pd1—N12.192 (3)C18—H18B0.9700
Pd1—P12.2654 (9)C19—C201.501 (6)
Pd1—Br12.6585 (6)C19—H19A0.9700
Fe1—C22.025 (4)C19—H19B0.9700
Fe1—C32.028 (4)C20—C211.510 (6)
Fe1—C92.032 (5)C20—H20A0.9700
Fe1—C72.034 (4)C20—H20B0.9700
Fe1—C102.035 (5)C21—C221.533 (5)
Fe1—C82.041 (4)C21—H21A0.9700
Fe1—C42.047 (4)C21—H21B0.9700
Fe1—C62.047 (5)C22—H22A0.9700
Fe1—C52.053 (3)C22—H22B0.9700
Fe1—C12.058 (3)C23—C281.530 (5)
P1—C291.841 (3)C23—C241.532 (5)
P1—C171.851 (3)C23—H230.9800
P1—C231.857 (3)C24—C251.533 (5)
Cl2—C441.715 (8)C24—H24A0.9700
Cl3—C441.737 (7)C24—H24B0.9700
N1—C141.343 (5)C25—C261.535 (6)
N1—C111.364 (5)C25—H25A0.9700
N2—C111.337 (5)C25—H25B0.9700
N2—C121.346 (6)C26—C271.525 (6)
N3—C361.414 (5)C26—H26A0.9700
N3—C421.449 (6)C26—H26B0.9700
N3—C431.454 (6)C27—C281.513 (5)
C1—C51.420 (5)C27—H27A0.9700
C1—C21.443 (5)C27—H27B0.9700
C2—C31.425 (5)C28—H28A0.9700
C2—C111.448 (5)C28—H28B0.9700
C3—C41.411 (6)C29—C301.405 (5)
C3—H30.9800C29—C341.419 (5)
C4—C51.425 (5)C30—C311.372 (5)
C4—H40.9800C30—H300.9300
C5—H50.9800C31—C321.368 (6)
C6—C71.381 (7)C31—H310.9300
C6—C101.398 (8)C32—C331.379 (6)
C6—H60.9800C32—H320.9300
C7—C81.394 (7)C33—C341.393 (5)
C7—H70.9800C33—H330.9300
C8—C91.393 (8)C34—C351.499 (5)
C8—H80.9800C35—C401.396 (5)
C9—C101.427 (8)C35—C361.420 (5)
C9—H90.9800C36—C371.391 (6)
C10—H100.9800C37—C381.389 (7)
C12—C131.371 (7)C37—H370.9300
C12—C161.510 (6)C38—C391.360 (7)
C13—C141.391 (6)C38—H380.9300
C13—H130.9300C39—C401.386 (6)
C14—C151.488 (7)C39—H390.9300
C15—H15A0.9600C40—H400.9300
C15—H15B0.9600C42—H42A0.9600
C15—H15C0.9600C42—H42B0.9600
C16—H16A0.9600C42—H42C0.9600
C16—H16B0.9600C43—H43A0.9600
C16—H16C0.9600C43—H43B0.9600
C17—C221.521 (5)C43—H43C0.9600
C17—C181.537 (5)C44—H44A0.9700
C17—H170.9800C44—H44B0.9700
C18—C191.534 (5)
C1—Pd1—N180.12 (13)C14—C15—H15B109.5
C1—Pd1—P193.07 (10)H15A—C15—H15B109.5
N1—Pd1—P1173.00 (9)C14—C15—H15C109.5
C1—Pd1—Br1160.40 (10)H15A—C15—H15C109.5
N1—Pd1—Br192.84 (8)H15B—C15—H15C109.5
P1—Pd1—Br194.13 (3)C12—C16—H16A109.5
C2—Fe1—C341.18 (15)C12—C16—H16B109.5
C2—Fe1—C9122.5 (2)H16A—C16—H16B109.5
C3—Fe1—C9106.90 (19)C12—C16—H16C109.5
C2—Fe1—C7123.4 (2)H16A—C16—H16C109.5
C3—Fe1—C7159.1 (2)H16B—C16—H16C109.5
C9—Fe1—C767.4 (2)C22—C17—C18109.9 (3)
C2—Fe1—C10159.3 (2)C22—C17—P1109.9 (2)
C3—Fe1—C10122.8 (2)C18—C17—P1113.7 (2)
C9—Fe1—C1041.1 (2)C22—C17—H17107.7
C7—Fe1—C1067.2 (2)C18—C17—H17107.7
C2—Fe1—C8107.86 (19)P1—C17—H17107.7
C3—Fe1—C8122.8 (2)C19—C18—C17109.7 (3)
C9—Fe1—C840.0 (2)C19—C18—H18A109.7
C7—Fe1—C840.0 (2)C17—C18—H18A109.7
C10—Fe1—C867.7 (2)C19—C18—H18B109.7
C2—Fe1—C468.24 (16)C17—C18—H18B109.7
C3—Fe1—C440.50 (17)H18A—C18—H18B108.2
C9—Fe1—C4123.1 (2)C20—C19—C18111.8 (4)
C7—Fe1—C4159.5 (2)C20—C19—H19A109.3
C10—Fe1—C4108.1 (2)C18—C19—H19A109.3
C8—Fe1—C4158.8 (2)C20—C19—H19B109.3
C2—Fe1—C6158.8 (2)C18—C19—H19B109.3
C3—Fe1—C6159.1 (2)H19A—C19—H19B107.9
C9—Fe1—C667.9 (2)C19—C20—C21110.7 (4)
C7—Fe1—C639.6 (2)C19—C20—H20A109.5
C10—Fe1—C640.1 (2)C21—C20—H20A109.5
C8—Fe1—C667.1 (2)C19—C20—H20B109.5
C4—Fe1—C6124.0 (2)C21—C20—H20B109.5
C2—Fe1—C568.29 (15)H20A—C20—H20B108.1
C3—Fe1—C568.69 (16)C20—C21—C22111.7 (4)
C9—Fe1—C5159.4 (3)C20—C21—H21A109.3
C7—Fe1—C5123.73 (19)C22—C21—H21A109.3
C10—Fe1—C5123.2 (2)C20—C21—H21B109.3
C8—Fe1—C5159.2 (2)C22—C21—H21B109.3
C4—Fe1—C540.68 (15)H21A—C21—H21B107.9
C6—Fe1—C5108.64 (18)C17—C22—C21111.2 (3)
C2—Fe1—C141.39 (14)C17—C22—H22A109.4
C3—Fe1—C169.73 (15)C21—C22—H22A109.4
C9—Fe1—C1158.8 (3)C17—C22—H22B109.4
C7—Fe1—C1107.86 (17)C21—C22—H22B109.4
C10—Fe1—C1158.2 (2)H22A—C22—H22B108.0
C8—Fe1—C1123.1 (2)C28—C23—C24110.0 (3)
C4—Fe1—C168.68 (14)C28—C23—P1113.1 (2)
C6—Fe1—C1122.59 (18)C24—C23—P1116.3 (2)
C5—Fe1—C140.43 (14)C28—C23—H23105.5
C29—P1—C17110.59 (16)C24—C23—H23105.5
C29—P1—C23101.08 (16)P1—C23—H23105.5
C17—P1—C23106.19 (16)C23—C24—C25109.8 (3)
C29—P1—Pd1115.27 (11)C23—C24—H24A109.7
C17—P1—Pd1112.84 (12)C25—C24—H24A109.7
C23—P1—Pd1109.86 (11)C23—C24—H24B109.7
C14—N1—C11117.0 (3)C25—C24—H24B109.7
C14—N1—Pd1132.7 (3)H24A—C24—H24B108.2
C11—N1—Pd1110.3 (2)C24—C25—C26111.1 (4)
C11—N2—C12116.1 (4)C24—C25—H25A109.4
C36—N3—C42116.4 (4)C26—C25—H25A109.4
C36—N3—C43116.8 (4)C24—C25—H25B109.4
C42—N3—C43109.8 (4)C26—C25—H25B109.4
C5—C1—C2106.1 (3)H25A—C25—H25B108.0
C5—C1—Pd1142.9 (3)C27—C26—C25110.4 (4)
C2—C1—Pd1109.9 (3)C27—C26—H26A109.6
C5—C1—Fe169.6 (2)C25—C26—H26A109.6
C2—C1—Fe168.06 (19)C27—C26—H26B109.6
Pd1—C1—Fe1132.86 (17)C25—C26—H26B109.6
C3—C2—C1109.1 (3)H26A—C26—H26B108.1
C3—C2—C11130.0 (3)C28—C27—C26111.1 (3)
C1—C2—C11119.3 (3)C28—C27—H27A109.4
C3—C2—Fe169.5 (2)C26—C27—H27A109.4
C1—C2—Fe170.6 (2)C28—C27—H27B109.4
C11—C2—Fe1114.3 (2)C26—C27—H27B109.4
C4—C3—C2107.3 (3)H27A—C27—H27B108.0
C4—C3—Fe170.5 (2)C27—C28—C23110.7 (3)
C2—C3—Fe169.3 (2)C27—C28—H28A109.5
C4—C3—H3126.3C23—C28—H28A109.5
C2—C3—H3126.3C27—C28—H28B109.5
Fe1—C3—H3126.3C23—C28—H28B109.5
C3—C4—C5108.6 (3)H28A—C28—H28B108.1
C3—C4—Fe169.0 (2)C30—C29—C34117.3 (3)
C5—C4—Fe169.9 (2)C30—C29—P1111.3 (3)
C3—C4—H4125.7C34—C29—P1131.0 (3)
C5—C4—H4125.7C31—C30—C29122.9 (4)
Fe1—C4—H4125.7C31—C30—H30118.6
C1—C5—C4109.0 (3)C29—C30—H30118.6
C1—C5—Fe169.99 (19)C32—C31—C30119.7 (4)
C4—C5—Fe169.5 (2)C32—C31—H31120.1
C1—C5—H5125.5C30—C31—H31120.1
C4—C5—H5125.5C31—C32—C33118.9 (4)
Fe1—C5—H5125.5C31—C32—H32120.6
C7—C6—C10108.1 (5)C33—C32—H32120.6
C7—C6—Fe169.7 (3)C32—C33—C34123.2 (4)
C10—C6—Fe169.5 (3)C32—C33—H33118.4
C7—C6—H6125.9C34—C33—H33118.4
C10—C6—H6125.9C33—C34—C29117.8 (3)
Fe1—C6—H6125.9C33—C34—C35115.7 (3)
C6—C7—C8109.0 (5)C29—C34—C35126.5 (3)
C6—C7—Fe170.8 (3)C40—C35—C36118.7 (4)
C8—C7—Fe170.3 (3)C40—C35—C34118.3 (3)
C6—C7—H7125.5C36—C35—C34122.8 (3)
C8—C7—H7125.5C37—C36—N3121.2 (4)
Fe1—C7—H7125.5C37—C36—C35117.9 (4)
C9—C8—C7108.1 (5)N3—C36—C35120.9 (3)
C9—C8—Fe169.7 (3)C38—C37—C36122.0 (4)
C7—C8—Fe169.7 (3)C38—C37—H37119.0
C9—C8—H8125.9C36—C37—H37119.0
C7—C8—H8125.9C39—C38—C37120.1 (4)
Fe1—C8—H8125.9C39—C38—H38119.9
C8—C9—C10107.2 (5)C37—C38—H38119.9
C8—C9—Fe170.3 (3)C38—C39—C40119.6 (4)
C10—C9—Fe169.6 (3)C38—C39—H39120.2
C8—C9—H9126.4C40—C39—H39120.2
C10—C9—H9126.4C39—C40—C35121.7 (4)
Fe1—C9—H9126.4C39—C40—H40119.1
C6—C10—C9107.5 (5)C35—C40—H40119.1
C6—C10—Fe170.4 (3)N3—C42—H42A109.5
C9—C10—Fe169.3 (3)N3—C42—H42B109.5
C6—C10—H10126.3H42A—C42—H42B109.5
C9—C10—H10126.3N3—C42—H42C109.5
Fe1—C10—H10126.3H42A—C42—H42C109.5
N2—C11—N1125.8 (4)H42B—C42—H42C109.5
N2—C11—C2120.5 (4)N3—C43—H43A109.5
N1—C11—C2113.6 (3)N3—C43—H43B109.5
N2—C12—C13121.1 (4)H43A—C43—H43B109.5
N2—C12—C16116.5 (5)N3—C43—H43C109.5
C13—C12—C16122.3 (5)H43A—C43—H43C109.5
C12—C13—C14120.0 (4)H43B—C43—H43C109.5
C12—C13—H13120.0Cl2—C44—Cl3112.9 (4)
C14—C13—H13120.0Cl2—C44—H44A109.0
N1—C14—C13119.2 (4)Cl3—C44—H44A109.0
N1—C14—C15119.8 (4)Cl2—C44—H44B109.0
C13—C14—C15120.8 (4)Cl3—C44—H44B109.0
C14—C15—H15A109.5H44A—C44—H44B107.8
C1—Pd1—P1—C2943.93 (15)C10—C6—C7—Fe159.0 (3)
N1—Pd1—P1—C2931.0 (7)C2—Fe1—C7—C6162.9 (3)
Br1—Pd1—P1—C29−154.31 (12)C3—Fe1—C7—C6−160.3 (4)
C1—Pd1—P1—C17−84.43 (15)C9—Fe1—C7—C6−82.1 (4)
N1—Pd1—P1—C17−97.3 (7)C10—Fe1—C7—C6−37.4 (3)
Br1—Pd1—P1—C1777.32 (12)C8—Fe1—C7—C6−119.5 (5)
C1—Pd1—P1—C23157.29 (15)C4—Fe1—C7—C643.1 (7)
N1—Pd1—P1—C23144.4 (7)C5—Fe1—C7—C678.2 (3)
Br1—Pd1—P1—C23−40.96 (12)C1—Fe1—C7—C6119.9 (3)
C1—Pd1—N1—C14−159.6 (4)C2—Fe1—C7—C8−77.6 (4)
P1—Pd1—N1—C14−146.5 (6)C3—Fe1—C7—C8−40.8 (7)
Br1—Pd1—N1—C1438.9 (4)C9—Fe1—C7—C837.3 (4)
C1—Pd1—N1—C1121.8 (2)C10—Fe1—C7—C882.1 (4)
P1—Pd1—N1—C1134.9 (8)C4—Fe1—C7—C8162.6 (5)
Br1—Pd1—N1—C11−139.8 (2)C6—Fe1—C7—C8119.5 (5)
N1—Pd1—C1—C5172.1 (4)C5—Fe1—C7—C8−162.3 (3)
P1—Pd1—C1—C5−6.3 (4)C1—Fe1—C7—C8−120.6 (3)
Br1—Pd1—C1—C5−117.7 (4)C6—C7—C8—C91.1 (5)
N1—Pd1—C1—C2−22.0 (2)Fe1—C7—C8—C9−59.3 (3)
P1—Pd1—C1—C2159.5 (2)C6—C7—C8—Fe160.4 (3)
Br1—Pd1—C1—C248.1 (4)C2—Fe1—C8—C9−119.6 (4)
N1—Pd1—C1—Fe156.1 (2)C3—Fe1—C8—C9−76.7 (4)
P1—Pd1—C1—Fe1−122.3 (2)C7—Fe1—C8—C9119.4 (5)
Br1—Pd1—C1—Fe1126.2 (2)C10—Fe1—C8—C938.9 (3)
C2—Fe1—C1—C5118.0 (3)C4—Fe1—C8—C9−43.8 (7)
C3—Fe1—C1—C580.6 (2)C6—Fe1—C8—C982.4 (4)
C9—Fe1—C1—C5165.1 (5)C5—Fe1—C8—C9164.7 (5)
C7—Fe1—C1—C5−121.4 (3)C1—Fe1—C8—C9−162.6 (3)
C10—Fe1—C1—C5−48.4 (6)C2—Fe1—C8—C7121.0 (3)
C8—Fe1—C1—C5−162.8 (3)C3—Fe1—C8—C7163.9 (3)
C4—Fe1—C1—C537.1 (2)C9—Fe1—C8—C7−119.4 (5)
C6—Fe1—C1—C5−80.5 (3)C10—Fe1—C8—C7−80.5 (4)
C3—Fe1—C1—C2−37.4 (2)C4—Fe1—C8—C7−163.2 (5)
C9—Fe1—C1—C247.1 (6)C6—Fe1—C8—C7−37.0 (3)
C7—Fe1—C1—C2120.6 (3)C5—Fe1—C8—C745.3 (7)
C10—Fe1—C1—C2−166.4 (5)C1—Fe1—C8—C778.0 (4)
C8—Fe1—C1—C279.3 (3)C7—C8—C9—C10−0.7 (5)
C4—Fe1—C1—C2−80.8 (2)Fe1—C8—C9—C10−60.1 (3)
C6—Fe1—C1—C2161.5 (3)C7—C8—C9—Fe159.3 (3)
C5—Fe1—C1—C2−118.0 (3)C2—Fe1—C9—C878.9 (4)
C2—Fe1—C1—Pd1−97.3 (3)C3—Fe1—C9—C8121.2 (3)
C3—Fe1—C1—Pd1−134.7 (3)C7—Fe1—C9—C8−37.3 (3)
C9—Fe1—C1—Pd1−50.2 (6)C10—Fe1—C9—C8−118.0 (5)
C7—Fe1—C1—Pd123.3 (3)C4—Fe1—C9—C8162.6 (3)
C10—Fe1—C1—Pd196.3 (5)C6—Fe1—C9—C8−80.3 (4)
C8—Fe1—C1—Pd1−18.1 (3)C5—Fe1—C9—C8−164.5 (5)
C4—Fe1—C1—Pd1−178.2 (3)C1—Fe1—C9—C843.9 (7)
C6—Fe1—C1—Pd164.2 (3)C2—Fe1—C9—C10−163.1 (3)
C5—Fe1—C1—Pd1144.7 (4)C3—Fe1—C9—C10−120.8 (3)
C5—C1—C2—C3−0.4 (4)C7—Fe1—C9—C1080.6 (4)
Pd1—C1—C2—C3−171.6 (2)C8—Fe1—C9—C10118.0 (5)
Fe1—C1—C2—C359.1 (3)C4—Fe1—C9—C10−79.4 (4)
C5—C1—C2—C11−167.1 (3)C6—Fe1—C9—C1037.7 (3)
Pd1—C1—C2—C1121.7 (4)C5—Fe1—C9—C10−46.5 (7)
Fe1—C1—C2—C11−107.6 (3)C1—Fe1—C9—C10161.8 (4)
C5—C1—C2—Fe1−59.5 (2)C7—C6—C10—C90.6 (5)
Pd1—C1—C2—Fe1129.34 (18)Fe1—C6—C10—C959.7 (3)
C9—Fe1—C2—C378.2 (3)C7—C6—C10—Fe1−59.2 (3)
C7—Fe1—C2—C3161.0 (3)C8—C9—C10—C60.1 (5)
C10—Fe1—C2—C345.6 (6)Fe1—C9—C10—C6−60.4 (3)
C8—Fe1—C2—C3119.7 (3)C8—C9—C10—Fe160.5 (3)
C4—Fe1—C2—C3−38.1 (2)C2—Fe1—C10—C6162.0 (5)
C6—Fe1—C2—C3−167.7 (5)C3—Fe1—C10—C6−163.9 (3)
C5—Fe1—C2—C3−82.0 (2)C9—Fe1—C10—C6118.3 (5)
C1—Fe1—C2—C3−120.1 (3)C7—Fe1—C10—C637.0 (3)
C3—Fe1—C2—C1120.1 (3)C8—Fe1—C10—C680.4 (4)
C9—Fe1—C2—C1−161.7 (3)C4—Fe1—C10—C6−121.7 (3)
C7—Fe1—C2—C1−78.9 (3)C5—Fe1—C10—C6−79.4 (4)
C10—Fe1—C2—C1165.7 (5)C1—Fe1—C10—C6−44.0 (6)
C8—Fe1—C2—C1−120.2 (3)C2—Fe1—C10—C943.7 (7)
C4—Fe1—C2—C182.0 (2)C3—Fe1—C10—C977.8 (4)
C6—Fe1—C2—C1−47.6 (6)C7—Fe1—C10—C9−81.3 (4)
C5—Fe1—C2—C138.06 (19)C8—Fe1—C10—C9−37.9 (3)
C3—Fe1—C2—C11−125.7 (4)C4—Fe1—C10—C9120.0 (3)
C9—Fe1—C2—C11−47.5 (4)C6—Fe1—C10—C9−118.3 (5)
C7—Fe1—C2—C1135.3 (4)C5—Fe1—C10—C9162.3 (3)
C10—Fe1—C2—C11−80.1 (6)C1—Fe1—C10—C9−162.3 (4)
C8—Fe1—C2—C11−6.0 (3)C12—N2—C11—N15.3 (6)
C4—Fe1—C2—C11−163.8 (3)C12—N2—C11—C2−170.8 (3)
C6—Fe1—C2—C1166.6 (6)C14—N1—C11—N2−10.9 (5)
C5—Fe1—C2—C11152.2 (3)Pd1—N1—C11—N2168.0 (3)
C1—Fe1—C2—C11114.2 (3)C14—N1—C11—C2165.5 (3)
C1—C2—C3—C40.9 (4)Pd1—N1—C11—C2−15.6 (4)
C11—C2—C3—C4165.6 (4)C3—C2—C11—N210.2 (6)
Fe1—C2—C3—C460.5 (3)C1—C2—C11—N2173.6 (3)
C1—C2—C3—Fe1−59.7 (2)Fe1—C2—C11—N293.2 (4)
C11—C2—C3—Fe1105.1 (4)C3—C2—C11—N1−166.4 (4)
C2—Fe1—C3—C4−118.1 (3)C1—C2—C11—N1−3.0 (5)
C9—Fe1—C3—C4121.5 (3)Fe1—C2—C11—N1−83.4 (3)
C7—Fe1—C3—C4−167.6 (5)C11—N2—C12—C133.9 (6)
C10—Fe1—C3—C479.4 (3)C11—N2—C12—C16−179.0 (4)
C8—Fe1—C3—C4162.4 (3)N2—C12—C13—C14−7.1 (7)
C6—Fe1—C3—C449.4 (6)C16—C12—C13—C14175.9 (4)
C5—Fe1—C3—C4−37.2 (2)C11—N1—C14—C137.0 (6)
C1—Fe1—C3—C4−80.5 (2)Pd1—N1—C14—C13−171.6 (3)
C9—Fe1—C3—C2−120.3 (3)C11—N1—C14—C15−168.0 (4)
C7—Fe1—C3—C2−49.5 (6)Pd1—N1—C14—C1513.5 (6)
C10—Fe1—C3—C2−162.5 (3)C12—C13—C14—N11.3 (7)
C8—Fe1—C3—C2−79.5 (3)C12—C13—C14—C15176.2 (5)
C4—Fe1—C3—C2118.1 (3)C29—P1—C17—C22−87.5 (3)
C6—Fe1—C3—C2167.5 (5)C23—P1—C17—C22163.6 (3)
C5—Fe1—C3—C281.0 (2)Pd1—P1—C17—C2243.2 (3)
C1—Fe1—C3—C237.6 (2)C29—P1—C17—C18148.7 (3)
C2—C3—C4—C5−1.0 (4)C23—P1—C17—C1839.9 (3)
Fe1—C3—C4—C558.8 (3)Pd1—P1—C17—C18−80.5 (3)
C2—C3—C4—Fe1−59.8 (2)C22—C17—C18—C1957.1 (4)
C2—Fe1—C4—C338.7 (2)P1—C17—C18—C19−179.1 (3)
C9—Fe1—C4—C3−76.8 (3)C17—C18—C19—C20−58.0 (5)
C7—Fe1—C4—C3167.4 (5)C18—C19—C20—C2156.7 (5)
C10—Fe1—C4—C3−119.6 (3)C19—C20—C21—C22−54.9 (5)
C8—Fe1—C4—C3−44.7 (6)C18—C17—C22—C21−56.3 (4)
C6—Fe1—C4—C3−160.9 (3)P1—C17—C22—C21177.7 (3)
C5—Fe1—C4—C3120.3 (3)C20—C21—C22—C1755.5 (5)
C1—Fe1—C4—C383.4 (2)C29—P1—C23—C2871.5 (3)
C2—Fe1—C4—C5−81.6 (2)C17—P1—C23—C28−173.0 (3)
C3—Fe1—C4—C5−120.3 (3)Pd1—P1—C23—C28−50.7 (3)
C9—Fe1—C4—C5163.0 (3)C29—P1—C23—C24−57.1 (3)
C7—Fe1—C4—C547.1 (6)C17—P1—C23—C2458.3 (3)
C10—Fe1—C4—C5120.2 (3)Pd1—P1—C23—C24−179.3 (2)
C8—Fe1—C4—C5−164.9 (5)C28—C23—C24—C2558.1 (4)
C6—Fe1—C4—C578.8 (3)P1—C23—C24—C25−171.8 (3)
C1—Fe1—C4—C5−36.9 (2)C23—C24—C25—C26−57.2 (5)
C2—C1—C5—C4−0.2 (4)C24—C25—C26—C2756.0 (5)
Pd1—C1—C5—C4166.0 (3)C25—C26—C27—C28−56.1 (5)
Fe1—C1—C5—C4−58.7 (3)C26—C27—C28—C2357.9 (5)
C2—C1—C5—Fe158.5 (2)C24—C23—C28—C27−58.8 (4)
Pd1—C1—C5—Fe1−135.3 (4)P1—C23—C28—C27169.4 (3)
C3—C4—C5—C10.7 (4)C17—P1—C29—C30169.9 (2)
Fe1—C4—C5—C159.0 (2)C23—P1—C29—C30−78.0 (3)
C3—C4—C5—Fe1−58.3 (3)Pd1—P1—C29—C3040.4 (3)
C2—Fe1—C5—C1−38.9 (2)C17—P1—C29—C34−18.8 (4)
C3—Fe1—C5—C1−83.4 (2)C23—P1—C29—C3493.4 (3)
C9—Fe1—C5—C1−164.6 (5)Pd1—P1—C29—C34−148.2 (3)
C7—Fe1—C5—C177.6 (3)C34—C29—C30—C31−4.5 (5)
C10—Fe1—C5—C1160.6 (3)P1—C29—C30—C31168.2 (3)
C8—Fe1—C5—C144.3 (6)C29—C30—C31—C320.4 (6)
C4—Fe1—C5—C1−120.4 (3)C30—C31—C32—C332.3 (7)
C6—Fe1—C5—C1118.7 (3)C31—C32—C33—C34−0.8 (7)
C2—Fe1—C5—C481.4 (3)C32—C33—C34—C29−3.4 (6)
C3—Fe1—C5—C437.0 (2)C32—C33—C34—C35177.1 (4)
C9—Fe1—C5—C4−44.3 (6)C30—C29—C34—C335.8 (5)
C7—Fe1—C5—C4−162.0 (3)P1—C29—C34—C33−165.1 (3)
C10—Fe1—C5—C4−79.0 (3)C30—C29—C34—C35−174.8 (3)
C8—Fe1—C5—C4164.6 (5)P1—C29—C34—C3514.3 (6)
C6—Fe1—C5—C4−120.9 (3)C33—C34—C35—C4080.8 (5)
C1—Fe1—C5—C4120.4 (3)C29—C34—C35—C40−98.7 (5)
C2—Fe1—C6—C7−42.9 (6)C33—C34—C35—C36−94.5 (5)
C3—Fe1—C6—C7160.3 (4)C29—C34—C35—C3686.0 (5)
C9—Fe1—C6—C780.9 (4)C42—N3—C36—C37−113.7 (5)
C10—Fe1—C6—C7119.5 (5)C43—N3—C36—C3718.8 (6)
C8—Fe1—C6—C737.4 (3)C42—N3—C36—C3567.7 (5)
C4—Fe1—C6—C7−163.2 (3)C43—N3—C36—C35−159.8 (4)
C5—Fe1—C6—C7−120.8 (3)C40—C35—C36—C373.1 (6)
C1—Fe1—C6—C7−78.3 (3)C34—C35—C36—C37178.4 (4)
C2—Fe1—C6—C10−162.4 (5)C40—C35—C36—N3−178.3 (4)
C3—Fe1—C6—C1040.7 (7)C34—C35—C36—N3−3.0 (6)
C9—Fe1—C6—C10−38.7 (4)N3—C36—C37—C38179.6 (4)
C7—Fe1—C6—C10−119.5 (5)C35—C36—C37—C38−1.7 (7)
C8—Fe1—C6—C10−82.1 (4)C36—C37—C38—C39−0.5 (8)
C4—Fe1—C6—C1077.3 (4)C37—C38—C39—C401.3 (8)
C5—Fe1—C6—C10119.7 (3)C38—C39—C40—C350.1 (7)
C1—Fe1—C6—C10162.2 (3)C36—C35—C40—C39−2.3 (6)
C10—C6—C7—C8−1.0 (5)C34—C35—C40—C39−177.9 (4)
Fe1—C6—C7—C8−60.1 (3)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
C3—H3···Cl2i0.982.783.671 (5)151
C16—H16C···Cg1ii0.962.683.544 (6)151

Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+1, −y+2, −z.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SI2165).

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