metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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ISSN: 2414-3146

Crystal structure of bis­­(1-ethyl-1H-imidazole-κN3)(meso-tetra­mesitylporphyrinato-κ4N,N′,N′′,N′′′)iron(III) perchlorate chloro­benzene sesquisolvate

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aCollege of Materials Science and Opto-electronic Technology, CAS Center for Excellence in Topological Quantum Computation & Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Yanqi Lake, Huairou District, Beijing 101408, People's Republic of China
*Correspondence e-mail: jfli@ucas.ac.cn

Edited by M. Weil, Vienna University of Technology, Austria (Received 6 May 2019; accepted 19 May 2019; online 31 May 2019)

In the complex cation of title compound, [Fe(C56H52N4)(C5H8N2)2]ClO4·1.5C6H5Cl, the ironIII atom is coordinated in a distorted octa­hedral manner by four pyrrole N atoms of the porphyrin ring system in the equatorial plane, and by two N atoms of the 1-ethyl­imidazole ligands in the axial sites. A disordered perchlorate anion and one and a half chloro­benzene solvent mol­ecules are also present. The cationic complex exhibits a highly ruffled porphyrin core. The average Fe—Np (Np is a porphyrin N atom) bond length is 1.988 (5), and the axial Fe—NIm (NIm is an imidazole N atom) bond lengths are 1.962 (3) and 1.976 (3) Å. The two 1-ethyl­imidazole ligands are inclined to each other by a dihedral angle of 68.62 (16)°. The dihedral angles between the 1-ethyl­imidazole planes and the planes of the closest Fe—Np vector are 28.52 (18) and 43.57 (13)°. Inter­molecular C—H⋯Cl inter­actions are observed.

3D view (loading...)
[Scheme 3D1]
Chemical scheme
[Scheme 1]

Structure description

For several decades, porphyrin-based model systems of the heme active site have been used in an attempt to understand structure–function relationships in myoglobin (Mb) or hemoglobin (Hb) (Jameson & Ibers, 1983[Jameson, G. B. & Ibers, J. A. (1983). Comments Inorg. Chem. 2, 97-126.]). Complexes of ironIII porphyrins with additional imidazole or pyridine ligands provide useful models for bis-histidine-coordinated heme centers, which are involved in a number of cytochrome-containing systems (Walker, 2004[Walker, F. A. (2004). Chem. Rev. 104, 589-615.]). Crystal structures of ironIII porphyrinates, e.g. [Fe(TMP)(1,2-Me2Im)2]ClO4 (TMP = tetra­mesitylporphyrin; 1,2-Me2Im = 1,2-di­methyl­imidazole; Munro et al., 1995[Munro, O. Q., Marques, H. M., Debrunner, P. G., Mohanrao, K. & Scheidt, W. R. (1995). J. Am. Chem. Soc. 117, 935-954.]), [Fe(TPP)(2-MeHIm)2]ClO4 (TPP = meso-tetra­phenyl­porphyrin; 2-MeHIm = 2-methyl­imidazole; Scheidt et al., 1987[Scheidt, W. R., Kirner, J. F., Hoard, J. L. & Reed, C. A. (1987). J. Am. Chem. Soc. 109, 1963-1968.]) and [Fe(OETPP)(1-MeIm)2]Cl (OETPP = octa­ethyl­tetra­phenyl­porphyrin; l-MeIm = 1-methyl­imidazole; Yatsunyk et al., 2003[Yatsunyk, L. A., Carducci, M. D. & Walker, F. A. (2003). J. Am. Chem. Soc. 125, 15986-16005.]) have been determined. Herein, the crystal structure of a new ironIII porphyrin complex, [Fe(TMP)(1-EtIm)2]ClO4·1.5PhCl is reported.

In the title compound, the counter-ion to the positively charged bis­(1-ethyl­imidazole)[meso-tetra­mesityl­porph­yr­in­ato]iron(III) complex is a negatively charged perchlorate ion (Fig. 1[link]). In addition, one and a half chloro­benzene solvent mol­ecules are present per complex mol­ecule in the crystal structure. The perchlorate anion is disordered over two sets of sites, and one chloro­benzene solvate mol­ecule is disordered about an inversion center.

[Figure 1]
Figure 1
The mol­ecular entities in the title compound, with displacement ellipsoids drawn at the 50% probability level. Only the major part of the disordered perchlorate anion is displayed; the chloro­benzene solvent mol­ecules were omitted for clarity.

Additional qu­anti­tative information on the structure is given in Fig. 2[link], which displays the detailed displacement of each porphyrin core atom (in units of 0.01 Å) from the 24-atom mean plane. Averaged values of the chemically unique bond length (Å) and angles (°) are also shown. The 1-ethyl­imidazole ligand containing the N7 atom makes a dihedral angle of 28.52 (18)° with the closest Fe—Np vector, the other 1-ethyl­imidazole ligand containing N5 making an angle of 43.57 (13)°. The two 1-ethyl­imidazole planes are inclined to each other at an dihedral angle of 68.62 (16)°. Fig. 2[link] also shows that the cationic complex has a ruffled porphyrin core conformation, and the iron(III) atom is slightly displaced from the 24-atom plane. The mean absolute core-atom displacements of Ca, Cb, Cm and Cav are 0.13 (6), 0.12 (9), 0.23 (4) and 0.15 (8) Å, respectively, where Ca represents the α-C position relative to the N atom in the pyrrole ring, Cb the β-C position relative to the N atom in the pyrrole ring, Cm the meso-C atoms in the bridging position between the two pyrroles of the porphyrin core, and Cav all C atoms in the 24-atom plane of the porphyrin core. The structural parameters of [Fe(TMP)(1-EtIm)2]ClO4·1.5PhCl are consistent with those of reported iron(III) analogues. The average Fe—Np (Np is a porphyrin nitro­gen atom) bond length is 1.988 (5), almost equivalent to 1.99 (2) Å in [Fe(TMP)(1-MeIm)2]ClO4 (A) and 1.987 (1) Å in [Fe(TMP)(1-MeIm)2]ClO4 (B) (Safo et al., 1991[Safo, M. K., Gupta, G. P., Walker, F. A. & Scheidt, W. R. (1991). J. Am. Chem. Soc. 113, 5497-5510.]), all of which are in the narrow range of 1.937 (12)-2.041 (9) Å (Hu et al., 2006[Hu, C., Noll, B. C., Schulz, C. E. & Scheidt, W. R. (2006). Inorg. Chem. 45, 9721-9728.]). The axial Fe—NIm (NIm is an imidazole nitro­gen atom) bond lengths are 1.962 (3) and 1.976 (3) Å, in accordance with the narrow range of 1.957 (6)-2.032 (5) Å typical for low-spin iron(III) bis-imidazole ligated porphyrinates (Wang et al., 2018[Wang, H., Wei, X. & Li, J. (2018). J. Porphyrins Phthalocyanines, 22, 953-964.]). The average Np—Fe—Np angle is nearly ideal at 90.4 (3)°.

[Figure 2]
Figure 2
A formal diagram of the porphinato core of the title compound. Averaged values of the chemically unique bond length (Å) and angles (°) are shown. The numbers in parentheses are the standard uncertainties calculated on the assumption that the averaged values were all drawn from the same population. The perpendicular displacements (in units of 0.01 Å) of the porphyrin core atoms from the 24-atom mean plane are also displayed. Negative values indicate a displacement toward the N7 1-ethyl­imidazole nitro­gen atom. The solid line in this perspective indicates the 1-ethyl­imidazole ligand containing atom N7, and the dashed line indicates the 1-ethyl­imidazole ligand containing atom N5. The circle represents the position of the ethyl group on the axial ligand.

A C—H⋯Cl hydrogen bond between a pyrrol C—H group and the Cl atom of one of the solvent mol­ecules is observed in the crystal structure of the title compound (Table 1[link], Fig. 3[link]). The distance of 2.91 Å between H(B4) and Cl1S is in the range 2.0 < H⋯Cl(d/Å) < 3.3, and the C(B4)—H(B4)⋯Cl1S angle of 143.2° is in the range (90 < C–H⋯Cl(θ/°) <180), both corres­ponding to a typical C—H⋯Cl inter­action (Thallapally & Nangia et al., 2001[Thallapally, P. K. & Nangia, A. (2001). CrystEngComm, 3, 114-119.]). The mol­ecular packing is shown in Fig. 4[link].

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
C(B4—H(B4⋯Cl1Si 0.95 2.91 3.713 (4) 143
Symmetry code: (i) [x+{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}].
[Figure 3]
Figure 3
C—H⋯Cl inter­actions in the title compound, indicated by dashed lines.
[Figure 4]
Figure 4
A view of the mol­ecular packing of the title compound. Hydrogen atoms have been omitted for clarity.

Synthesis and crystallization

General Information. All reactions were done using standard Schlenk techniques unless otherwise specified. 1-Ethyl­imidazole (1-EtIm) was distilled under an argon atmosphere. Hexanes were distilled from sodium and potassium alloy; chloro­benzene was first washed with concentrated sulfuric acid and then with water until the aqueous layer was neutral, dried with anhydrous MgSO4, and distilled twice over P2O5 under argon. H2TMP, [Fe(TMP)]Cl, [Fe(TMP)]OH were prepared according to previously reported methods (Lindsey & Wagner, 1989[Lindsey, J. S. & Wagner, R. W. (1989). J. Org. Chem. 54, 828-836.]; Reed et al.,1979[Reed, C. A., Mashiko, T., Bentley, S. P., Kastner, M. E., Scheidt, W. R., Spartalian, K. & Lang, G. (1979). J. Am. Chem. Soc. 101, 2948-2958.]).

Synthesis of [meso-tetra­mesitylporphyrinato]iron(III) perchlorate

Solid [Fe(TMP)]OH (500 mg, 0.59 mmol) was dissolved in benzene which was shaken with 2 M aqueous perchloric acid three times in a separatory funnel. The aqueous phase was discarded and the benzene solution was gradually replaced by methanol. The organic phase was brought to dryness using a rotary evaporator at 303 K. A purple solid was obtained by filtration and washed with deionized water.

Synthesis of bis­(1-ethyl-1H-imidazole-κN3)(meso-tetra-mesit­ylporphyrinato-κ4N)iron(III) perchlorate chloro­benzene sesquisolvate

[Fe(TMP)]ClO4 (10 mg, 0.01 mmol) and excess 1-EtIm (0.1 ml, 1.25 mmol) were dissolved in 6 ml chloro­benzene. After 20 min of stirring, the solution was transferred into glass tubes which were layered with hexa­nes as non-solvent. Several days later, black block-shaped crystals suitable for the single-crystal X-ray diffraction study were collected.

Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. One chloro­benzene mol­ecule is equally disordered about an inversion center; the perchlorate anion is disordered over two sets of sites in a ratio of 0.68:0.32. The three atoms (O2S, O3S, O4S) of the anion exhibited unusual thermal motions, and thus were restrained by ISOR commands. Anisotropic displacement parameters (ADP) of C48 and C49 were restrained using the DELU instruction. Sixteen outliers were omitted in the last cycles of refinement.

Table 2
Experimental details

Crystal data
Chemical formula [Fe(C56H52N4)(C5H8N2)2]ClO4·1.5C6H5Cl
Mr 2594.81
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 16.0479 (8), 21.0653 (11), 19.5828 (9)
β (°) 98.599 (2)
V3) 6545.6 (6)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.39
Crystal size (mm) 0.38 × 0.37 × 0.23
 
Data collection
Diffractometer Brucker D8 QUEST System
Absorption correction Multi-scan (SADABS; Bruker, 2013[Bruker (2013). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.])
Tmin, Tmax 0.862, 0.914
No. of measured, independent and observed [I > 2σ(I)] reflections 163914, 13956, 11781
Rint 0.046
(sin θ/λ)max−1) 0.634
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.076, 0.235, 1.03
No. of reflections 13956
No. of parameters 906
No. of restraints 19
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.56, −2.30
Computer programs: APEX2 and SAINT (Bruker, 2013[Bruker (2013). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXT2014 (Sheldrick, 2015a[Sheldrick, G. M. (2015a). Acta Cryst. A71, 3-8.]), SHELXL2014 (Sheldrick, 2015b[Sheldrick, G. M. (2015b). Acta Cryst. C71, 3-8.]), CrystalMaker (Palmer, 2014[Palmer, D. C. (2014). CrystalMaker. CrystalMaker Software Ltd, Begbroke, England.]), Mercury (Macrae et al., 2008[Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.]) and enCIFer (Allen et al., 2004[Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.]).

Structural data


Computing details top

Data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: CrystalMaker (Palmer, 2014) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b) and enCIFer (Allen et al., 2004).

Bis(1-ethyl-1H-imidazole-κN3)(meso-tetramesitylporphyrinato-κ4N,N',N'',N''')iron(III) perchlorate chlorobenzene sesquisolvate top
Crystal data top
[Fe(C56H52N4)(C5H8N2)2]ClO4·1.5C6H5ClF(000) = 2728
Mr = 2594.81Dx = 1.317 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 16.0479 (8) ÅCell parameters from 9614 reflections
b = 21.0653 (11) Åθ = 2.3–26.8°
c = 19.5828 (9) ŵ = 0.39 mm1
β = 98.599 (2)°T = 100 K
V = 6545.6 (6) Å3Block, black
Z = 20.38 × 0.37 × 0.23 mm
Data collection top
Brucker D8 QUEST System
diffractometer
11781 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.046
φ and ω scansθmax = 26.8°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2013)
h = 2020
Tmin = 0.862, Tmax = 0.914k = 2626
163914 measured reflectionsl = 2424
13956 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.076Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.235H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.1369P)2 + 19.8909P]
where P = (Fo2 + 2Fc2)/3
13956 reflections(Δ/σ)max = 0.003
906 parametersΔρmax = 1.56 e Å3
19 restraintsΔρmin = 2.30 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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*/UeqOcc. (<1)
Fe10.73934 (3)0.22192 (2)0.15982 (2)0.01290 (14)
N10.68202 (16)0.18692 (12)0.07074 (12)0.0164 (5)
N20.64998 (16)0.18425 (12)0.20782 (12)0.0152 (5)
N30.79468 (15)0.25918 (12)0.24797 (12)0.0149 (5)
N40.82832 (16)0.25876 (12)0.11139 (13)0.0154 (5)
N50.80718 (16)0.14445 (13)0.18287 (13)0.0185 (5)
N60.8393 (2)0.04804 (16)0.2185 (2)0.0442 (9)
N70.67024 (16)0.29861 (12)0.14172 (13)0.0162 (5)
N80.60495 (18)0.37762 (13)0.08369 (15)0.0236 (6)
C10.8889 (2)0.1423 (2)0.2138 (2)0.0387 (9)
H10.9262950.1775630.2191450.046*
C(A10.7072 (2)0.19237 (15)0.00657 (15)0.0193 (6)
C20.7786 (3)0.08691 (19)0.1883 (3)0.0405 (10)
H20.7220490.0742590.1729580.049*
C(A20.60352 (19)0.15989 (14)0.05862 (15)0.0173 (6)
C30.9090 (3)0.0830 (2)0.2355 (2)0.0393 (9)
H30.9620410.0687350.2584110.047*
C(A30.57684 (19)0.15543 (14)0.17822 (15)0.0162 (6)
C40.8305 (4)0.0177 (2)0.2437 (3)0.0559 (13)
H4A0.8134010.0160740.2902060.067*
H4B0.8858850.0392380.2479920.067*
C(A40.65051 (19)0.18111 (15)0.27821 (15)0.0175 (6)
C50.7675 (4)0.0550 (2)0.1968 (3)0.0609 (14)
H5A0.7110930.0374760.1978200.091*
H5B0.7688870.0993720.2121270.091*
H5C0.7807850.0528950.1496630.091*
C(A50.77460 (19)0.24760 (15)0.31294 (15)0.0170 (6)
C60.6667 (2)0.33518 (15)0.08609 (16)0.0201 (6)
H60.7033620.3314940.0524550.024*
C(A60.86173 (19)0.30066 (14)0.25733 (15)0.0163 (6)
C70.6068 (2)0.31988 (15)0.17641 (17)0.0216 (6)
H70.5937840.3031380.2186120.026*
C(A70.89334 (19)0.29776 (15)0.13927 (15)0.0172 (6)
C80.5659 (2)0.36879 (16)0.14024 (19)0.0256 (7)
H80.5193620.3920990.1520220.031*
C(A80.83856 (19)0.25021 (14)0.04337 (15)0.0171 (6)
C90.5775 (2)0.42021 (19)0.0247 (2)0.0346 (9)
H9A0.6263800.4313070.0016190.042*
H9B0.5545000.4599260.0414490.042*
C(B10.6437 (2)0.16685 (17)0.04556 (16)0.0262 (7)
H(B10.6463830.1644130.0936250.031*
C100.5108 (3)0.3879 (3)0.0262 (3)0.0538 (13)
H10A0.5333420.3481340.0419110.081*
H10B0.4943070.4158610.0659340.081*
H10C0.4614480.3787460.0038120.081*
C(B20.5796 (2)0.14701 (16)0.01381 (16)0.0236 (7)
H(B20.5284970.1281430.0350970.028*
C110.46654 (19)0.11880 (15)0.08355 (15)0.0177 (6)
C(B30.5296 (2)0.13442 (16)0.23078 (16)0.0199 (6)
H(B30.4760610.1142370.2236530.024*
C120.4007 (2)0.16062 (15)0.05844 (15)0.0190 (6)
C(B40.5759 (2)0.14887 (16)0.29242 (16)0.0203 (6)
H(B40.5617750.1394960.3367370.024*
C130.3204 (2)0.13602 (17)0.03628 (17)0.0241 (7)
H130.2754170.1642030.0203530.029*
C(B50.8297 (2)0.28283 (16)0.36358 (16)0.0215 (7)
H(B50.8293060.2826620.4120360.026*
C140.3048 (2)0.07087 (18)0.03706 (18)0.0275 (7)
C(B60.8828 (2)0.31653 (16)0.32934 (16)0.0217 (6)
H(B60.9255830.3450470.3491400.026*
C150.3711 (2)0.03044 (17)0.06116 (17)0.0250 (7)
H150.3610840.0139950.0614920.030*
C(B70.9465 (2)0.31258 (16)0.08802 (16)0.0213 (6)
H(B70.9955550.3384550.0943510.026*
C160.4519 (2)0.05302 (16)0.08486 (16)0.0210 (6)
C(B80.9129 (2)0.28246 (16)0.02927 (16)0.0203 (6)
H(B80.9344780.2826380.0133320.024*
C170.4159 (2)0.23094 (15)0.05315 (17)0.0224 (6)
H17A0.4438250.2394490.0128830.034*
H17B0.4518830.2455980.0950610.034*
H17C0.3619240.2534970.0480810.034*
C(M10.55204 (19)0.14549 (14)0.10794 (15)0.0166 (6)
C180.2171 (2)0.0455 (2)0.0135 (2)0.0397 (9)
H18A0.2207090.0062770.0128200.060*
H18B0.1842890.0771080.0158510.060*
H18C0.1895110.0366850.0538510.060*
C(M20.7093 (2)0.20893 (16)0.32820 (15)0.0185 (6)
C190.5221 (2)0.00706 (16)0.10905 (19)0.0270 (7)
H19A0.4985080.0354860.1129140.040*
H19B0.5513700.0205110.1542520.040*
H19C0.5619440.0062530.0757370.040*
C(M30.90830 (19)0.32021 (15)0.20681 (15)0.0173 (6)
C200.7026 (2)0.19671 (16)0.40282 (15)0.0198 (6)
C(M40.7813 (2)0.22055 (15)0.00750 (16)0.0193 (6)
C210.6547 (2)0.23688 (18)0.43862 (17)0.0249 (7)
C220.6517 (2)0.22390 (18)0.50837 (18)0.0278 (7)
H220.6192970.2508230.5331200.033*
C230.6942 (2)0.17333 (19)0.54246 (16)0.0267 (7)
C240.7413 (2)0.13389 (18)0.50592 (17)0.0253 (7)
H240.7712780.0991910.5288690.030*
C250.7454 (2)0.14447 (17)0.43595 (16)0.0227 (7)
C260.6069 (3)0.2918 (2)0.4036 (2)0.0376 (9)
H26A0.6461220.3207960.3856220.056*
H26B0.5776780.3143320.4368540.056*
H26C0.5654910.2761890.3653800.056*
C270.6882 (3)0.1590 (2)0.61708 (18)0.0366 (9)
H27A0.6777480.1983660.6410070.055*
H27B0.7412400.1400140.6392120.055*
H27C0.6418520.1291800.6194750.055*
C280.7923 (2)0.09910 (19)0.39693 (19)0.0305 (8)
H28A0.8167610.0652760.4279840.046*
H28B0.8373730.1217480.3784600.046*
H28C0.7534380.0805440.3587760.046*
C290.9796 (2)0.36588 (16)0.22490 (15)0.0202 (6)
C301.0590 (2)0.34443 (18)0.25727 (16)0.0250 (7)
C311.1250 (2)0.3879 (2)0.27061 (17)0.0321 (9)
H311.1784480.3737950.2928960.039*
C321.1145 (3)0.4518 (2)0.25198 (19)0.0362 (9)
C331.0370 (3)0.47137 (19)0.2198 (2)0.0350 (9)
H331.0296290.5146110.2064680.042*
C340.9684 (2)0.42991 (18)0.20584 (18)0.0275 (7)
C351.0735 (2)0.2753 (2)0.2745 (2)0.0326 (8)
H35A1.1335180.2680950.2907050.049*
H35B1.0556060.2495460.2332550.049*
H35C1.0407290.2631710.3109190.049*
C361.1877 (3)0.4975 (3)0.2650 (2)0.0522 (13)
H36A1.2031130.5113020.2207680.078*
H36B1.2359790.4762620.2922380.078*
H36C1.1715260.5344220.2904150.078*
C370.8857 (3)0.4546 (2)0.1681 (2)0.0405 (9)
H37A0.8803650.4998500.1780400.061*
H37B0.8389910.4312630.1835140.061*
H37C0.8840060.4485340.1182980.061*
C380.7995 (2)0.22252 (16)0.08044 (17)0.0240 (7)
C390.8303 (3)0.16967 (19)0.1103 (2)0.0396 (10)
C400.8530 (3)0.1745 (2)0.1763 (2)0.0421 (10)
H400.8735760.1378110.1965970.050*
C410.8468 (3)0.2295 (2)0.21241 (19)0.0347 (9)
C420.8101 (2)0.2812 (2)0.18399 (18)0.0317 (8)
H420.8014530.3193610.2098740.038*
C430.7856 (2)0.27848 (18)0.11871 (17)0.0258 (7)
C440.8311 (4)0.1070 (2)0.0761 (3)0.0595 (14)
H44A0.8631630.1098900.0294800.089*
H44B0.8575340.0756080.1029550.089*
H44C0.7731440.0938960.0731000.089*
C450.8757 (3)0.2344 (3)0.2822 (2)0.0465 (12)
H45A0.9339430.2499090.2763690.070*
H45B0.8391660.2640390.3114300.070*
H45C0.8728240.1924860.3041100.070*
C460.7437 (3)0.3350 (2)0.0915 (2)0.0411 (10)
H46A0.6909080.3216830.0762930.062*
H46B0.7316230.3668910.1280950.062*
H46C0.7812230.3533160.0523760.062*
Cl10.02637 (10)0.05596 (8)0.12432 (9)0.0705 (4)
C470.0196 (3)0.0185 (3)0.1236 (3)0.0636 (15)
C480.0142 (4)0.0591 (4)0.0725 (4)0.084 (2)
H480.0568710.0461980.0362210.101*
C490.0185 (5)0.1220 (4)0.0768 (4)0.0809 (19)
H490.0067660.1528690.0449370.097*
C500.0864 (6)0.1399 (4)0.1261 (4)0.087 (2)
H500.1093620.1814450.1255850.104*
C510.1207 (5)0.0954 (3)0.1771 (4)0.0720 (17)
H510.1658190.1061970.2123640.086*
C520.0846 (3)0.0346 (3)0.1728 (3)0.0548 (12)
H520.1066690.0035520.2057010.066*
Cl1S0.07214 (17)0.40934 (11)0.09293 (15)0.0505 (6)0.5
C1S0.0270 (7)0.4654 (6)0.0374 (6)0.037 (2)0.5
C2S0.0744 (8)0.5192 (6)0.0201 (7)0.028 (3)0.5
H2S0.1321640.5234180.0389610.034*0.5
C3S0.0347 (9)0.5658 (6)0.0252 (7)0.037 (3)0.5
H3S0.0660300.6018380.0358280.045*0.5
C4S0.0486 (8)0.5603 (9)0.0543 (7)0.054 (4)0.5
H4S0.0747540.5920680.0846680.065*0.5
C5S0.0936 (9)0.5073 (8)0.0384 (8)0.051 (3)0.5
H5S0.1510420.5031110.0584190.061*0.5
C6S0.0558 (8)0.4591 (8)0.0070 (8)0.042 (3)0.5
H6S0.0874660.4228120.0163070.051*0.5
Cl20.3751 (3)0.48593 (18)0.13585 (15)0.0230 (6)0.6752
O10.2866 (4)0.4991 (3)0.1158 (4)0.0592 (17)0.6752
O20.4062 (3)0.4660 (2)0.0759 (2)0.0390 (10)0.6752
O30.3750 (8)0.4349 (6)0.1837 (8)0.054 (3)0.6752
O40.4132 (4)0.5464 (3)0.1611 (3)0.0567 (14)0.6752
Cl30.3864 (6)0.4981 (4)0.1516 (5)0.0404 (19)0.3248
O1S0.4694 (6)0.5043 (4)0.1524 (7)0.058 (3)0.3248
O2S0.3746 (14)0.5443 (12)0.2022 (13)0.132 (8)0.3248
O3S0.3241 (12)0.5193 (11)0.1203 (15)0.138 (8)0.3248
O4S0.3989 (18)0.4455 (14)0.1927 (17)0.070 (8)0.3248
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0148 (2)0.0158 (2)0.0083 (2)0.00082 (15)0.00250 (15)0.00107 (14)
N10.0203 (13)0.0187 (12)0.0109 (11)0.0006 (10)0.0050 (9)0.0000 (9)
N20.0175 (12)0.0187 (12)0.0092 (11)0.0002 (9)0.0018 (9)0.0014 (9)
N30.0145 (12)0.0205 (12)0.0098 (11)0.0007 (9)0.0021 (9)0.0016 (9)
N40.0164 (12)0.0186 (12)0.0112 (11)0.0011 (10)0.0017 (9)0.0010 (9)
N50.0194 (13)0.0211 (13)0.0149 (12)0.0020 (10)0.0021 (10)0.0015 (10)
N60.0354 (18)0.0246 (16)0.069 (3)0.0046 (14)0.0045 (17)0.0138 (16)
N70.0166 (12)0.0201 (12)0.0115 (11)0.0009 (10)0.0012 (9)0.0005 (9)
N80.0226 (14)0.0212 (13)0.0264 (14)0.0039 (11)0.0012 (11)0.0049 (11)
C10.0226 (18)0.032 (2)0.059 (3)0.0049 (15)0.0017 (17)0.0029 (18)
C(A10.0274 (16)0.0218 (15)0.0097 (13)0.0032 (12)0.0060 (12)0.0028 (11)
C20.031 (2)0.0239 (18)0.061 (3)0.0011 (15)0.0094 (19)0.0074 (18)
C(A20.0204 (14)0.0188 (14)0.0125 (14)0.0020 (11)0.0018 (11)0.0006 (11)
C30.031 (2)0.041 (2)0.044 (2)0.0129 (17)0.0012 (17)0.0034 (18)
C(A30.0167 (14)0.0176 (14)0.0148 (14)0.0008 (11)0.0037 (11)0.0016 (11)
C40.061 (3)0.035 (2)0.072 (3)0.009 (2)0.011 (3)0.015 (2)
C(A40.0179 (14)0.0239 (15)0.0112 (13)0.0002 (12)0.0043 (11)0.0030 (11)
C50.062 (3)0.033 (2)0.090 (4)0.000 (2)0.022 (3)0.006 (2)
C(A50.0190 (14)0.0224 (15)0.0100 (13)0.0008 (12)0.0029 (11)0.0013 (11)
C60.0214 (15)0.0226 (15)0.0164 (14)0.0036 (12)0.0033 (12)0.0038 (12)
C(A60.0167 (14)0.0193 (14)0.0125 (13)0.0003 (11)0.0006 (11)0.0021 (11)
C70.0239 (16)0.0220 (15)0.0207 (15)0.0038 (12)0.0089 (12)0.0027 (12)
C(A70.0163 (14)0.0215 (14)0.0140 (14)0.0008 (11)0.0026 (11)0.0044 (11)
C80.0254 (17)0.0223 (16)0.0302 (18)0.0037 (13)0.0080 (14)0.0024 (13)
C(A80.0192 (14)0.0200 (15)0.0126 (13)0.0011 (11)0.0046 (11)0.0026 (11)
C90.0318 (19)0.0320 (19)0.040 (2)0.0105 (15)0.0038 (16)0.0197 (16)
C(B10.0359 (19)0.0311 (18)0.0127 (14)0.0106 (15)0.0072 (13)0.0056 (13)
C100.039 (2)0.073 (3)0.045 (3)0.002 (2)0.008 (2)0.029 (2)
C(B20.0289 (17)0.0286 (17)0.0133 (14)0.0089 (13)0.0033 (12)0.0046 (12)
C110.0194 (14)0.0239 (15)0.0101 (13)0.0032 (12)0.0027 (11)0.0016 (11)
C(B30.0174 (14)0.0271 (16)0.0150 (14)0.0037 (12)0.0019 (11)0.0022 (12)
C120.0225 (15)0.0249 (16)0.0098 (13)0.0012 (12)0.0028 (11)0.0004 (11)
C(B40.0199 (15)0.0287 (16)0.0125 (14)0.0032 (12)0.0033 (11)0.0029 (12)
C130.0203 (15)0.0343 (18)0.0174 (15)0.0002 (13)0.0018 (12)0.0026 (13)
C(B50.0199 (15)0.0329 (17)0.0116 (14)0.0037 (13)0.0022 (12)0.0004 (12)
C140.0232 (17)0.0372 (19)0.0219 (16)0.0091 (14)0.0029 (13)0.0003 (14)
C(B60.0208 (15)0.0303 (17)0.0138 (14)0.0063 (13)0.0018 (12)0.0024 (12)
C150.0289 (17)0.0242 (16)0.0224 (16)0.0074 (13)0.0055 (13)0.0009 (13)
C(B70.0179 (14)0.0315 (17)0.0152 (14)0.0017 (12)0.0045 (12)0.0034 (12)
C160.0247 (16)0.0245 (16)0.0144 (14)0.0039 (12)0.0048 (12)0.0008 (12)
C(B80.0190 (15)0.0288 (17)0.0144 (14)0.0008 (12)0.0061 (12)0.0028 (12)
C170.0264 (16)0.0243 (16)0.0160 (14)0.0007 (13)0.0018 (12)0.0021 (12)
C(M10.0199 (14)0.0166 (14)0.0135 (13)0.0013 (11)0.0034 (11)0.0006 (11)
C180.0269 (19)0.046 (2)0.043 (2)0.0137 (17)0.0033 (16)0.0044 (19)
C(M20.0187 (14)0.0280 (16)0.0091 (13)0.0012 (12)0.0030 (11)0.0023 (11)
C190.0323 (18)0.0207 (16)0.0278 (17)0.0014 (13)0.0045 (14)0.0017 (13)
C(M30.0165 (14)0.0207 (14)0.0141 (14)0.0001 (11)0.0001 (11)0.0008 (11)
C200.0198 (15)0.0301 (17)0.0099 (13)0.0065 (13)0.0031 (11)0.0011 (12)
C(M40.0254 (16)0.0223 (15)0.0116 (14)0.0019 (12)0.0073 (12)0.0009 (11)
C210.0254 (16)0.0352 (18)0.0150 (15)0.0051 (14)0.0061 (12)0.0007 (13)
C220.0266 (17)0.040 (2)0.0185 (16)0.0066 (14)0.0093 (13)0.0034 (14)
C230.0243 (16)0.043 (2)0.0122 (14)0.0139 (14)0.0020 (12)0.0007 (13)
C240.0197 (15)0.0381 (19)0.0170 (15)0.0080 (13)0.0010 (12)0.0088 (13)
C250.0163 (14)0.0375 (18)0.0135 (14)0.0066 (13)0.0007 (11)0.0037 (13)
C260.048 (2)0.040 (2)0.0275 (19)0.0091 (18)0.0164 (17)0.0018 (16)
C270.036 (2)0.062 (3)0.0132 (16)0.0088 (18)0.0054 (14)0.0053 (16)
C280.0261 (17)0.041 (2)0.0236 (17)0.0060 (15)0.0009 (14)0.0074 (15)
C290.0201 (15)0.0291 (17)0.0120 (13)0.0062 (12)0.0038 (11)0.0009 (12)
C300.0194 (15)0.044 (2)0.0116 (14)0.0061 (14)0.0032 (12)0.0034 (13)
C310.0209 (16)0.062 (3)0.0144 (15)0.0110 (16)0.0056 (12)0.0083 (16)
C320.039 (2)0.053 (2)0.0203 (17)0.0248 (19)0.0165 (15)0.0151 (16)
C330.047 (2)0.0333 (19)0.0280 (18)0.0164 (17)0.0165 (17)0.0071 (15)
C340.0331 (18)0.0299 (18)0.0211 (16)0.0064 (14)0.0091 (14)0.0031 (13)
C350.0210 (17)0.047 (2)0.0286 (19)0.0036 (15)0.0005 (14)0.0055 (16)
C360.048 (3)0.074 (3)0.039 (2)0.037 (2)0.018 (2)0.021 (2)
C370.046 (2)0.0275 (19)0.048 (2)0.0026 (17)0.0080 (19)0.0073 (17)
C380.0295 (17)0.0300 (18)0.0142 (15)0.0083 (13)0.0088 (13)0.0049 (12)
C390.067 (3)0.0282 (19)0.029 (2)0.0063 (18)0.0272 (19)0.0062 (15)
C400.064 (3)0.036 (2)0.032 (2)0.013 (2)0.028 (2)0.0148 (17)
C410.038 (2)0.051 (2)0.0176 (17)0.0219 (18)0.0124 (15)0.0099 (15)
C420.0323 (19)0.048 (2)0.0148 (16)0.0110 (16)0.0050 (14)0.0049 (14)
C430.0246 (17)0.039 (2)0.0136 (15)0.0070 (14)0.0029 (12)0.0003 (13)
C440.099 (4)0.041 (3)0.045 (3)0.011 (3)0.032 (3)0.001 (2)
C450.053 (3)0.068 (3)0.0224 (19)0.031 (2)0.0210 (18)0.0121 (19)
C460.048 (2)0.050 (2)0.0278 (19)0.017 (2)0.0127 (17)0.0148 (18)
Cl10.0559 (8)0.0756 (10)0.0798 (10)0.0070 (7)0.0095 (7)0.0022 (8)
C470.045 (3)0.092 (4)0.057 (3)0.017 (3)0.019 (2)0.008 (3)
C480.060 (4)0.124 (6)0.071 (4)0.031 (4)0.022 (3)0.031 (4)
C490.072 (4)0.091 (5)0.079 (4)0.026 (4)0.007 (4)0.022 (4)
C500.111 (6)0.070 (4)0.083 (5)0.012 (4)0.029 (4)0.004 (4)
C510.083 (4)0.062 (4)0.076 (4)0.002 (3)0.026 (3)0.004 (3)
C520.054 (3)0.064 (3)0.050 (3)0.008 (2)0.017 (2)0.003 (2)
Cl1S0.0578 (15)0.0395 (11)0.0622 (16)0.0086 (11)0.0356 (13)0.0165 (11)
C1S0.027 (6)0.049 (6)0.038 (6)0.013 (4)0.019 (5)0.023 (5)
C2S0.026 (7)0.021 (7)0.038 (9)0.008 (5)0.007 (6)0.003 (5)
C3S0.039 (7)0.031 (7)0.042 (6)0.005 (5)0.006 (5)0.005 (5)
C4S0.032 (6)0.082 (11)0.042 (7)0.022 (6)0.013 (5)0.016 (7)
C5S0.038 (7)0.067 (10)0.047 (7)0.019 (7)0.005 (5)0.019 (7)
C6S0.035 (10)0.038 (11)0.056 (13)0.009 (7)0.013 (9)0.010 (7)
Cl20.0256 (11)0.0238 (15)0.0195 (9)0.0042 (9)0.0035 (7)0.0016 (8)
O10.034 (3)0.056 (4)0.087 (4)0.003 (2)0.006 (3)0.025 (3)
O20.056 (3)0.036 (2)0.031 (2)0.0142 (19)0.0244 (19)0.0079 (17)
O30.069 (5)0.041 (4)0.056 (6)0.003 (3)0.019 (4)0.023 (4)
O40.058 (3)0.061 (4)0.048 (3)0.020 (3)0.003 (2)0.007 (3)
Cl30.029 (3)0.022 (3)0.072 (6)0.002 (2)0.014 (3)0.005 (3)
O1S0.025 (5)0.028 (5)0.120 (10)0.001 (4)0.011 (5)0.009 (5)
O2S0.110 (12)0.140 (14)0.159 (15)0.019 (11)0.062 (12)0.034 (12)
O3S0.063 (10)0.117 (13)0.223 (18)0.017 (10)0.015 (11)0.097 (13)
O4S0.109 (17)0.060 (13)0.049 (9)0.040 (12)0.038 (12)0.013 (8)
Geometric parameters (Å, º) top
Fe1—N71.962 (3)C21—C261.497 (5)
Fe1—N51.976 (3)C22—C231.382 (5)
Fe1—N31.982 (2)C22—H220.9500
Fe1—N41.987 (3)C23—C241.392 (5)
Fe1—N11.988 (3)C23—C271.509 (4)
Fe1—N21.993 (2)C24—C251.399 (4)
N1—C(A21.370 (4)C24—H240.9500
N1—C(A11.381 (4)C25—C281.495 (5)
N2—C(A31.371 (4)C26—H26A0.9800
N2—C(A41.379 (4)C26—H26B0.9800
N3—C(A61.377 (4)C26—H26C0.9800
N3—C(A51.380 (4)C27—H27A0.9800
N4—C(A71.375 (4)C27—H27B0.9800
N4—C(A81.378 (4)C27—H27C0.9800
N5—C21.306 (5)C28—H28A0.9800
N5—C11.361 (5)C28—H28B0.9800
N6—C31.340 (6)C28—H28C0.9800
N6—C21.340 (5)C29—C341.404 (5)
N6—C41.483 (6)C29—C301.409 (5)
N7—C61.328 (4)C30—C311.396 (5)
N7—C71.381 (4)C30—C351.506 (5)
N8—C61.330 (4)C31—C321.397 (6)
N8—C81.365 (5)C31—H310.9500
N8—C91.477 (4)C32—C331.371 (6)
C1—C31.343 (6)C32—C361.511 (5)
C1—H10.9500C33—C341.400 (5)
C(A1—C(M41.393 (4)C33—H330.9500
C(A1—C(B11.435 (5)C34—C371.512 (6)
C2—H20.9500C35—H35A0.9800
C(A2—C(M11.395 (4)C35—H35B0.9800
C(A2—C(B21.439 (4)C35—H35C0.9800
C3—H30.9500C36—H36A0.9800
C(A3—C(M11.390 (4)C36—H36B0.9800
C(A3—C(B31.436 (4)C36—H36C0.9800
C4—C51.487 (8)C37—H37A0.9800
C4—H4A0.9900C37—H37B0.9800
C4—H4B0.9900C37—H37C0.9800
C(A4—C(M21.384 (4)C38—C391.383 (5)
C(A4—C(B41.439 (4)C38—C431.397 (5)
C5—H5A0.9800C39—C401.399 (5)
C5—H5B0.9800C39—C441.480 (6)
C5—H5C0.9800C40—C411.354 (6)
C(A5—C(M21.394 (4)C40—H400.9500
C(A5—C(B51.433 (4)C41—C421.392 (6)
C6—H60.9500C41—C451.511 (5)
C(A6—C(M31.389 (4)C42—C431.394 (5)
C(A6—C(B61.440 (4)C42—H420.9500
C7—C81.362 (5)C43—C461.504 (6)
C7—H70.9500C44—H44A0.9800
C(A7—C(M31.391 (4)C44—H44B0.9800
C(A7—C(B71.445 (4)C44—H44C0.9800
C8—H80.9500C45—H45A0.9800
C(A8—C(M41.398 (4)C45—H45B0.9800
C(A8—C(B81.435 (4)C45—H45C0.9800
C9—C101.512 (7)C46—H46A0.9800
C9—H9A0.9900C46—H46B0.9800
C9—H9B0.9900C46—H46C0.9800
C(B1—C(B21.345 (5)Cl1—C471.733 (7)
C(B1—H(B10.9500C47—C521.353 (8)
C10—H10A0.9800C47—C481.367 (9)
C10—H10B0.9800C48—C491.421 (11)
C10—H10C0.9800C48—H480.9500
C(B2—H(B20.9500C49—C501.396 (11)
C11—C161.406 (5)C49—H490.9500
C11—C121.407 (4)C50—C511.420 (10)
C11—C(M11.494 (4)C50—H500.9500
C(B3—C(B41.354 (4)C51—C521.402 (9)
C(B3—H(B30.9500C51—H510.9500
C12—C131.397 (5)C52—H520.9500
C12—C171.508 (4)Cl1S—C4Si1.019 (15)
C(B4—H(B40.9500Cl1S—C1S1.693 (14)
C13—C141.395 (5)Cl1S—C3Si2.072 (14)
C13—H130.9500Cl1S—C5Si2.110 (17)
C(B5—C(B61.360 (5)C1S—C4Si0.699 (14)
C(B5—H(B50.9500C1S—C3Si1.183 (16)
C14—C151.389 (5)C1S—C5Si1.212 (17)
C14—C181.512 (5)C1S—C6S1.379 (18)
C(B6—H(B60.9500C1S—C2S1.434 (15)
C15—C161.394 (5)C1S—C2Si1.86 (2)
C15—H150.9500C1S—C6Si1.90 (2)
C(B7—C(B81.353 (5)C2S—C3S1.410 (16)
C(B7—H(B70.9500C2S—C4Si1.87 (2)
C16—C191.506 (5)C2S—H2S0.9500
C(B8—H(B80.9500C3S—C4S1.377 (19)
C17—H17A0.9800C3S—H3S0.9500
C17—H17B0.9800C4S—C5S1.39 (2)
C17—H17C0.9800C4S—C6Si1.84 (2)
C18—H18A0.9800C4S—H4S0.9500
C18—H18B0.9800C5S—C6S1.42 (2)
C18—H18C0.9800C5S—H5S0.9500
C(M2—C201.504 (4)C6S—H6S0.9500
C19—H19A0.9800Cl2—O21.407 (5)
C19—H19B0.9800Cl2—O31.425 (14)
C19—H19C0.9800Cl2—O11.443 (7)
C(M3—C291.497 (4)Cl2—O41.467 (5)
C20—C211.400 (5)Cl3—O3S1.18 (2)
C20—C251.404 (5)Cl3—O1S1.336 (13)
C(M4—C381.501 (4)Cl3—O4S1.36 (3)
C21—C221.401 (5)Cl3—O2S1.42 (2)
N7—Fe1—N5177.03 (10)C(A1—C(M4—C38119.6 (3)
N7—Fe1—N389.93 (10)C(A8—C(M4—C38117.7 (3)
N5—Fe1—N388.18 (11)C20—C21—C22118.2 (3)
N7—Fe1—N491.10 (10)C20—C21—C26121.3 (3)
N5—Fe1—N491.19 (11)C22—C21—C26120.5 (3)
N3—Fe1—N490.03 (10)C23—C22—C21122.4 (3)
N7—Fe1—N188.40 (10)C23—C22—H22118.8
N5—Fe1—N193.50 (11)C21—C22—H22118.8
N3—Fe1—N1178.32 (11)C22—C23—C24118.6 (3)
N4—Fe1—N189.84 (10)C22—C23—C27121.6 (4)
N7—Fe1—N289.20 (10)C24—C23—C27119.7 (3)
N5—Fe1—N288.52 (11)C23—C24—C25121.1 (3)
N3—Fe1—N290.41 (10)C23—C24—H24119.4
N4—Fe1—N2179.47 (11)C25—C24—H24119.4
N1—Fe1—N289.72 (10)C24—C25—C20119.1 (3)
C(A2—N1—C(A1105.3 (2)C24—C25—C28120.0 (3)
C(A2—N1—Fe1126.8 (2)C20—C25—C28120.9 (3)
C(A1—N1—Fe1127.4 (2)C21—C26—H26A109.5
C(A3—N2—C(A4106.2 (2)C21—C26—H26B109.5
C(A3—N2—Fe1127.43 (19)H26A—C26—H26B109.5
C(A4—N2—Fe1126.4 (2)C21—C26—H26C109.5
C(A6—N3—C(A5106.0 (2)H26A—C26—H26C109.5
C(A6—N3—Fe1127.36 (19)H26B—C26—H26C109.5
C(A5—N3—Fe1126.7 (2)C23—C27—H27A109.5
C(A7—N4—C(A8105.6 (2)C23—C27—H27B109.5
C(A7—N4—Fe1126.9 (2)H27A—C27—H27B109.5
C(A8—N4—Fe1127.5 (2)C23—C27—H27C109.5
C2—N5—C1105.1 (3)H27A—C27—H27C109.5
C2—N5—Fe1126.6 (2)H27B—C27—H27C109.5
C1—N5—Fe1126.2 (2)C25—C28—H28A109.5
C3—N6—C2107.4 (3)C25—C28—H28B109.5
C3—N6—C4123.2 (4)H28A—C28—H28B109.5
C2—N6—C4128.2 (4)C25—C28—H28C109.5
C6—N7—C7105.7 (3)H28A—C28—H28C109.5
C6—N7—Fe1125.4 (2)H28B—C28—H28C109.5
C7—N7—Fe1128.1 (2)C34—C29—C30119.9 (3)
C6—N8—C8108.1 (3)C34—C29—C(M3119.4 (3)
C6—N8—C9124.7 (3)C30—C29—C(M3120.5 (3)
C8—N8—C9126.7 (3)C31—C30—C29118.9 (4)
C3—C1—N5109.9 (4)C31—C30—C35120.4 (3)
C3—C1—H1125.0C29—C30—C35120.7 (3)
N5—C1—H1125.0C30—C31—C32121.6 (4)
N1—C(A1—C(M4126.2 (3)C30—C31—H31119.2
N1—C(A1—C(B1110.1 (3)C32—C31—H31119.2
C(M4—C(A1—C(B1123.7 (3)C33—C32—C31118.5 (3)
N5—C2—N6111.2 (4)C33—C32—C36121.0 (4)
N5—C2—H2124.4C31—C32—C36120.5 (4)
N6—C2—H2124.4C32—C33—C34122.3 (4)
N1—C(A2—C(M1126.5 (3)C32—C33—H33118.9
N1—C(A2—C(B2110.6 (3)C34—C33—H33118.9
C(M1—C(A2—C(B2122.9 (3)C33—C34—C29118.8 (4)
N6—C3—C1106.3 (3)C33—C34—C37119.3 (4)
N6—C3—H3126.8C29—C34—C37121.9 (3)
C1—C3—H3126.8C30—C35—H35A109.5
N2—C(A3—C(M1125.9 (3)C30—C35—H35B109.5
N2—C(A3—C(B3110.1 (3)H35A—C35—H35B109.5
C(M1—C(A3—C(B3124.0 (3)C30—C35—H35C109.5
N6—C4—C5112.2 (4)H35A—C35—H35C109.5
N6—C4—H4A109.2H35B—C35—H35C109.5
C5—C4—H4A109.2C32—C36—H36A109.5
N6—C4—H4B109.2C32—C36—H36B109.5
C5—C4—H4B109.2H36A—C36—H36B109.5
H4A—C4—H4B107.9C32—C36—H36C109.5
N2—C(A4—C(M2126.0 (3)H36A—C36—H36C109.5
N2—C(A4—C(B4109.6 (3)H36B—C36—H36C109.5
C(M2—C(A4—C(B4124.2 (3)C34—C37—H37A109.5
C4—C5—H5A109.5C34—C37—H37B109.5
C4—C5—H5B109.5H37A—C37—H37B109.5
H5A—C5—H5B109.5C34—C37—H37C109.5
C4—C5—H5C109.5H37A—C37—H37C109.5
H5A—C5—H5C109.5H37B—C37—H37C109.5
H5B—C5—H5C109.5C39—C38—C43119.4 (3)
N3—C(A5—C(M2126.0 (3)C39—C38—C(M4120.9 (3)
N3—C(A5—C(B5109.9 (3)C43—C38—C(M4119.7 (3)
C(M2—C(A5—C(B5124.1 (3)C38—C39—C40119.5 (4)
N7—C6—N8111.1 (3)C38—C39—C44120.4 (3)
N7—C6—H6124.5C40—C39—C44119.8 (4)
N8—C6—H6124.5C41—C40—C39122.4 (4)
N3—C(A6—C(M3125.9 (3)C41—C40—H40118.8
N3—C(A6—C(B6110.0 (3)C39—C40—H40118.8
C(M3—C(A6—C(B6123.8 (3)C40—C41—C42117.6 (3)
C8—C7—N7108.9 (3)C40—C41—C45121.4 (4)
C8—C7—H7125.6C42—C41—C45120.9 (4)
N7—C7—H7125.6C41—C42—C43122.0 (4)
N4—C(A7—C(M3126.4 (3)C41—C42—H42119.0
N4—C(A7—C(B7110.2 (3)C43—C42—H42119.0
C(M3—C(A7—C(B7123.4 (3)C42—C43—C38118.8 (3)
C7—C8—N8106.3 (3)C42—C43—C46119.7 (3)
C7—C8—H8126.9C38—C43—C46121.5 (3)
N8—C8—H8126.9C39—C44—H44A109.5
N4—C(A8—C(M4125.9 (3)C39—C44—H44B109.5
N4—C(A8—C(B8110.3 (3)H44A—C44—H44B109.5
C(M4—C(A8—C(B8123.5 (3)C39—C44—H44C109.5
N8—C9—C10110.0 (3)H44A—C44—H44C109.5
N8—C9—H9A109.7H44B—C44—H44C109.5
C10—C9—H9A109.7C41—C45—H45A109.5
N8—C9—H9B109.7C41—C45—H45B109.5
C10—C9—H9B109.7H45A—C45—H45B109.5
H9A—C9—H9B108.2C41—C45—H45C109.5
C(B2—C(B1—C(A1107.3 (3)H45A—C45—H45C109.5
C(B2—C(B1—H(B1126.3H45B—C45—H45C109.5
C(A1—C(B1—H(B1126.3C43—C46—H46A109.5
C9—C10—H10A109.5C43—C46—H46B109.5
C9—C10—H10B109.5H46A—C46—H46B109.5
H10A—C10—H10B109.5C43—C46—H46C109.5
C9—C10—H10C109.5H46A—C46—H46C109.5
H10A—C10—H10C109.5H46B—C46—H46C109.5
H10B—C10—H10C109.5C52—C47—C48122.8 (7)
C(B1—C(B2—C(A2106.7 (3)C52—C47—Cl1120.4 (5)
C(B1—C(B2—H(B2126.6C48—C47—Cl1116.8 (6)
C(A2—C(B2—H(B2126.6C47—C48—C49116.0 (7)
C16—C11—C12120.3 (3)C47—C48—H48122.0
C16—C11—C(M1120.9 (3)C49—C48—H48122.0
C12—C11—C(M1118.8 (3)C50—C49—C48122.4 (6)
C(B4—C(B3—C(A3106.9 (3)C50—C49—H49118.8
C(B4—C(B3—H(B3126.5C48—C49—H49118.8
C(A3—C(B3—H(B3126.5C49—C50—C51119.2 (7)
C13—C12—C11119.1 (3)C49—C50—H50120.4
C13—C12—C17119.7 (3)C51—C50—H50120.4
C11—C12—C17121.2 (3)C52—C51—C50116.5 (7)
C(B3—C(B4—C(A4107.2 (3)C52—C51—H51121.7
C(B3—C(B4—H(B4126.4C50—C51—H51121.7
C(A4—C(B4—H(B4126.4C47—C52—C51122.8 (6)
C14—C13—C12121.3 (3)C47—C52—H52118.6
C14—C13—H13119.4C51—C52—H52118.6
C12—C13—H13119.4C4Si—Cl1S—C1S8.1 (9)
C(B6—C(B5—C(A5107.3 (3)C4Si—C1S—C6S120 (2)
C(B6—C(B5—H(B5126.4C3Si—C1S—C6S30.2 (7)
C(A5—C(B5—H(B5126.4C5Si—C1S—C6S147.6 (14)
C15—C14—C13118.6 (3)C4Si—C1S—C2S119 (2)
C15—C14—C18121.2 (3)C3Si—C1S—C2S148.1 (14)
C13—C14—C18120.3 (3)C5Si—C1S—C2S29.6 (7)
C(B5—C(B6—C(A6106.8 (3)C6S—C1S—C2S119.0 (11)
C(B5—C(B6—H(B6126.6C4Si—C1S—Cl1S11.9 (14)
C(A6—C(B6—H(B6126.6C3Si—C1S—Cl1S90.4 (10)
C14—C15—C16122.1 (3)C5Si—C1S—Cl1S91.6 (12)
C14—C15—H15119.0C6S—C1S—Cl1S120.1 (10)
C16—C15—H15119.0C2S—C1S—Cl1S120.8 (9)
C(B8—C(B7—C(A7106.7 (3)C3S—C2S—C1S119.6 (13)
C(B8—C(B7—H(B7126.7C3S—C2S—C4Si138.2 (12)
C(A7—C(B7—H(B7126.7C1S—C2S—C4Si19.1 (6)
C15—C16—C11118.7 (3)C1Si—C2S—C4Si98.8 (8)
C15—C16—C19120.0 (3)C3S—C2S—H2S120.2
C11—C16—C19121.3 (3)C1S—C2S—H2S120.2
C(B7—C(B8—C(A8107.2 (3)C1Si—C2S—H2S158.8
C(B7—C(B8—H(B8126.4C4Si—C2S—H2S101.5
C(A8—C(B8—H(B8126.4C4S—C3S—C2S121.4 (15)
C12—C17—H17A109.5C4S—C3S—H3S119.3
C12—C17—H17B109.5C2S—C3S—H3S119.3
H17A—C17—H17B109.5Cl1Si—C3S—H3S94.2
C12—C17—H17C109.5C3S—C4S—C5S118.7 (14)
H17A—C17—H17C109.5C3S—C4S—H4S120.7
H17B—C17—H17C109.5C5S—C4S—H4S120.7
C(A3—C(M1—C(A2122.8 (3)C6Si—C4S—H4S139.2
C(A3—C(M1—C11119.1 (3)C2Si—C4S—H4S138.9
C(A2—C(M1—C11118.1 (3)C4S—C5S—C6S121.7 (14)
C14—C18—H18A109.5C4S—C5S—H5S119.2
C14—C18—H18B109.5C6S—C5S—H5S119.2
H18A—C18—H18B109.5Cl1Si—C5S—H5S95.2
C14—C18—H18C109.5C1S—C6S—C5S119.6 (13)
H18A—C18—H18C109.5C1S—C6S—C4Si19.2 (8)
H18B—C18—H18C109.5C5S—C6S—C4Si138.2 (13)
C(A4—C(M2—C(A5123.4 (3)C1S—C6S—H6S120.2
C(A4—C(M2—C20118.3 (3)C5S—C6S—H6S120.2
C(A5—C(M2—C20118.3 (3)C4Si—C6S—H6S101.4
C16—C19—H19A109.5C1Si—C6S—H6S159.0
C16—C19—H19B109.5O2—Cl2—O3111.1 (7)
H19A—C19—H19B109.5O2—Cl2—O1106.7 (4)
C16—C19—H19C109.5O3—Cl2—O1103.0 (6)
H19A—C19—H19C109.5O2—Cl2—O4111.0 (4)
H19B—C19—H19C109.5O3—Cl2—O4118.4 (6)
C(A6—C(M3—C(A7122.8 (3)O1—Cl2—O4105.6 (4)
C(A6—C(M3—C29119.7 (3)O3S—Cl3—O1S137.3 (15)
C(A7—C(M3—C29117.4 (3)O3S—Cl3—O4S130.7 (18)
C21—C20—C25120.7 (3)O1S—Cl3—O4S90.8 (14)
C21—C20—C(M2120.5 (3)O3S—Cl3—O2S84.9 (18)
C25—C20—C(M2118.8 (3)O1S—Cl3—O2S99.3 (11)
C(A1—C(M4—C(A8122.6 (3)O4S—Cl3—O2S99.7 (18)
C2—N5—C1—C31.9 (5)C22—C23—C24—C250.6 (5)
Fe1—N5—C1—C3166.2 (3)C27—C23—C24—C25177.4 (3)
C(A2—N1—C(A1—C(M4176.2 (3)C23—C24—C25—C201.5 (5)
Fe1—N1—C(A1—C(M44.2 (5)C23—C24—C25—C28176.3 (3)
C(A2—N1—C(A1—C(B11.3 (4)C21—C20—C25—C241.6 (5)
Fe1—N1—C(A1—C(B1173.3 (2)C(M2—C20—C25—C24178.2 (3)
C1—N5—C2—N62.7 (5)C21—C20—C25—C28176.2 (3)
Fe1—N5—C2—N6166.9 (3)C(M2—C20—C25—C284.0 (5)
C3—N6—C2—N52.6 (6)C(A6—C(M3—C29—C34102.9 (4)
C4—N6—C2—N5169.8 (5)C(A7—C(M3—C29—C3478.9 (4)
C(A1—N1—C(A2—C(M1179.4 (3)C(A6—C(M3—C29—C3080.7 (4)
Fe1—N1—C(A2—C(M17.3 (5)C(A7—C(M3—C29—C3097.5 (4)
C(A1—N1—C(A2—C(B21.2 (3)C34—C29—C30—C310.8 (5)
Fe1—N1—C(A2—C(B2173.2 (2)C(M3—C29—C30—C31177.2 (3)
C2—N6—C3—C11.3 (6)C34—C29—C30—C35176.6 (3)
C4—N6—C3—C1169.4 (5)C(M3—C29—C30—C350.2 (5)
N5—C1—C3—N60.3 (5)C29—C30—C31—C320.7 (5)
C(A4—N2—C(A3—C(M1177.1 (3)C35—C30—C31—C32176.8 (3)
Fe1—N2—C(A3—C(M11.8 (4)C30—C31—C32—C330.1 (5)
C(A4—N2—C(A3—C(B30.8 (3)C30—C31—C32—C36178.1 (3)
Fe1—N2—C(A3—C(B3179.8 (2)C31—C32—C33—C340.8 (5)
C3—N6—C4—C5155.4 (5)C36—C32—C33—C34178.8 (3)
C2—N6—C4—C539.1 (8)C32—C33—C34—C290.7 (5)
C(A3—N2—C(A4—C(M2174.4 (3)C32—C33—C34—C37178.1 (4)
Fe1—N2—C(A4—C(M26.6 (5)C30—C29—C34—C330.2 (5)
C(A3—N2—C(A4—C(B40.6 (3)C(M3—C29—C34—C33176.6 (3)
Fe1—N2—C(A4—C(B4178.4 (2)C30—C29—C34—C37177.2 (3)
C(A6—N3—C(A5—C(M2178.8 (3)C(M3—C29—C34—C370.7 (5)
Fe1—N3—C(A5—C(M22.3 (5)C(A1—C(M4—C38—C3979.0 (5)
C(A6—N3—C(A5—C(B50.4 (3)C(A8—C(M4—C38—C39104.0 (4)
Fe1—N3—C(A5—C(B5179.2 (2)C(A1—C(M4—C38—C43101.4 (4)
C7—N7—C6—N80.3 (4)C(A8—C(M4—C38—C4375.7 (4)
Fe1—N7—C6—N8170.4 (2)C43—C38—C39—C404.8 (6)
C8—N8—C6—N70.0 (4)C(M4—C38—C39—C40174.9 (4)
C9—N8—C6—N7172.3 (3)C43—C38—C39—C44168.9 (5)
C(A5—N3—C(A6—C(M3172.9 (3)C(M4—C38—C39—C4411.4 (7)
Fe1—N3—C(A6—C(M35.9 (4)C38—C39—C40—C410.6 (7)
C(A5—N3—C(A6—C(B61.3 (3)C44—C39—C40—C41174.4 (5)
Fe1—N3—C(A6—C(B6179.8 (2)C39—C40—C41—C425.2 (7)
C6—N7—C7—C80.5 (4)C39—C40—C41—C45177.0 (4)
Fe1—N7—C7—C8169.8 (2)C40—C41—C42—C434.4 (6)
C(A8—N4—C(A7—C(M3179.1 (3)C45—C41—C42—C43177.7 (4)
Fe1—N4—C(A7—C(M31.6 (5)C41—C42—C43—C380.9 (5)
C(A8—N4—C(A7—C(B71.4 (3)C41—C42—C43—C46178.1 (4)
Fe1—N4—C(A7—C(B7177.9 (2)C39—C38—C43—C425.5 (5)
N7—C7—C8—N80.5 (4)C(M4—C38—C43—C42174.2 (3)
C6—N8—C8—C70.3 (4)C39—C38—C43—C46173.4 (4)
C9—N8—C8—C7172.4 (3)C(M4—C38—C43—C466.9 (5)
C(A7—N4—C(A8—C(M4171.4 (3)C52—C47—C48—C494.9 (9)
Fe1—N4—C(A8—C(M49.2 (4)Cl1—C47—C48—C49173.8 (5)
C(A7—N4—C(A8—C(B82.2 (3)C47—C48—C49—C505.9 (10)
Fe1—N4—C(A8—C(B8177.2 (2)C48—C49—C50—C514.5 (11)
C6—N8—C9—C1088.3 (4)C49—C50—C51—C521.9 (10)
C8—N8—C9—C1082.6 (5)C48—C47—C52—C512.7 (9)
N1—C(A1—C(B1—C(B21.1 (4)Cl1—C47—C52—C51176.0 (4)
C(M4—C(A1—C(B1—C(B2176.6 (3)C50—C51—C52—C470.9 (9)
C(A1—C(B1—C(B2—C(A20.3 (4)C3Si—Cl1S—C1S—C4Si90 (8)
N1—C(A2—C(B2—C(B10.5 (4)C5Si—Cl1S—C1S—C4Si78 (8)
C(M1—C(A2—C(B2—C(B1180.0 (3)C4Si—Cl1S—C1S—C3Si90 (8)
N2—C(A3—C(B3—C(B41.9 (4)C5Si—Cl1S—C1S—C3Si167.8 (14)
C(M1—C(A3—C(B3—C(B4176.1 (3)C4Si—Cl1S—C1S—C5Si78 (8)
C16—C11—C12—C131.4 (4)C3Si—Cl1S—C1S—C5Si167.8 (14)
C(M1—C11—C12—C13179.3 (3)C4Si—Cl1S—C1S—C6S95 (8)
C16—C11—C12—C17176.8 (3)C3Si—Cl1S—C1S—C6S5.4 (10)
C(M1—C11—C12—C172.5 (4)C5Si—Cl1S—C1S—C6S173.2 (15)
C(A3—C(B3—C(B4—C(A42.2 (4)C4Si—Cl1S—C1S—C2S83 (8)
N2—C(A4—C(B4—C(B31.8 (4)C3Si—Cl1S—C1S—C2S173.1 (14)
C(M2—C(A4—C(B4—C(B3173.3 (3)C5Si—Cl1S—C1S—C2S5.3 (9)
C11—C12—C13—C141.5 (5)C4Si—Cl1S—C1S—C2Si91 (8)
C17—C12—C13—C14176.7 (3)C3Si—Cl1S—C1S—C2Si1.5 (10)
N3—C(A5—C(B5—C(B60.7 (4)C5Si—Cl1S—C1S—C2Si169.3 (15)
C(M2—C(A5—C(B5—C(B6177.7 (3)C4Si—Cl1S—C1S—C6Si80 (8)
C12—C13—C14—C150.6 (5)C3Si—Cl1S—C1S—C6Si169.2 (16)
C12—C13—C14—C18179.4 (3)C5Si—Cl1S—C1S—C6Si1.4 (10)
C(A5—C(B5—C(B6—C(A61.5 (4)C4Si—C1S—C2S—C3S168 (2)
N3—C(A6—C(B6—C(B51.8 (4)C3Si—C1S—C2S—C3S14 (3)
C(M3—C(A6—C(B6—C(B5172.5 (3)C5Si—C1S—C2S—C3S170 (2)
C13—C14—C15—C160.5 (5)C6S—C1S—C2S—C3S2.8 (17)
C18—C14—C15—C16178.2 (3)Cl1S—C1S—C2S—C3S178.7 (10)
N4—C(A7—C(B7—C(B80.2 (4)C2Si—C1S—C2S—C3S4.8 (11)
C(M3—C(A7—C(B7—C(B8179.7 (3)C6Si—C1S—C2S—C3S8.8 (14)
C14—C15—C16—C110.6 (5)C4Si—C1S—C2S—C1Si163 (2)
C14—C15—C16—C19178.7 (3)C3Si—C1S—C2S—C1Si10 (2)
C12—C11—C16—C150.3 (4)C5Si—C1S—C2S—C1Si166 (2)
C(M1—C11—C16—C15179.6 (3)C6S—C1S—C2S—C1Si2.1 (9)
C12—C11—C16—C19177.7 (3)Cl1S—C1S—C2S—C1Si176.4 (9)
C(M1—C11—C16—C191.6 (4)C2Si—C1S—C2S—C1Si0.000 (1)
C(A7—C(B7—C(B8—C(A81.1 (4)C6Si—C1S—C2S—C1Si4.0 (17)
N4—C(A8—C(B8—C(B72.1 (4)C3Si—C1S—C2S—C4Si153 (4)
C(M4—C(A8—C(B8—C(B7171.6 (3)C5Si—C1S—C2S—C4Si3 (3)
N2—C(A3—C(M1—C(A25.2 (5)C6S—C1S—C2S—C4Si165 (3)
C(B3—C(A3—C(M1—C(A2172.5 (3)Cl1S—C1S—C2S—C4Si13.5 (16)
N2—C(A3—C(M1—C11174.3 (3)C2Si—C1S—C2S—C4Si163 (2)
C(B3—C(A3—C(M1—C118.0 (5)C6Si—C1S—C2S—C4Si159 (2)
N1—C(A2—C(M1—C(A32.3 (5)C1S—C2S—C3S—C4S1 (2)
C(B2—C(A2—C(M1—C(A3177.1 (3)C1Si—C2S—C3S—C4S6.3 (10)
N1—C(A2—C(M1—C11177.2 (3)C4Si—C2S—C3S—C4S5 (3)
C(B2—C(A2—C(M1—C113.4 (5)C1S—C2S—C3S—Cl1Si9 (3)
C16—C11—C(M1—C(A382.7 (4)C1Si—C2S—C3S—Cl1Si1.8 (13)
C12—C11—C(M1—C(A398.0 (3)C4Si—C2S—C3S—Cl1Si3 (3)
C16—C11—C(M1—C(A297.8 (4)C2S—C3S—C4S—C5S0 (2)
C12—C11—C(M1—C(A281.5 (4)Cl1Si—C3S—C4S—C5S169 (2)
N2—C(A4—C(M2—C(A53.8 (5)C2S—C3S—C4S—C6Si9.4 (16)
C(B4—C(A4—C(M2—C(A5170.5 (3)Cl1Si—C3S—C4S—C6Si160 (2)
N2—C(A4—C(M2—C20176.1 (3)C2S—C3S—C4S—C2Si3.2 (18)
C(B4—C(A4—C(M2—C209.6 (5)Cl1Si—C3S—C4S—C2Si166.3 (18)
N3—C(A5—C(M2—C(A46.1 (5)C3S—C4S—C5S—C6S0 (2)
C(B5—C(A5—C(M2—C(A4172.2 (3)C6Si—C4S—C5S—C6S3.2 (18)
N3—C(A5—C(M2—C20173.8 (3)C2Si—C4S—C5S—C6S9.4 (15)
C(B5—C(A5—C(M2—C207.9 (5)C3S—C4S—C5S—Cl1Si169 (2)
N3—C(A6—C(M3—C(A72.0 (5)C6Si—C4S—C5S—Cl1Si166.0 (18)
C(B6—C(A6—C(M3—C(A7171.4 (3)C2Si—C4S—C5S—Cl1Si160 (2)
N3—C(A6—C(M3—C29179.8 (3)C4Si—C1S—C6S—C5S168 (2)
C(B6—C(A6—C(M3—C296.7 (5)C3Si—C1S—C6S—C5S171 (3)
N4—C(A7—C(M3—C(A66.0 (5)C5Si—C1S—C6S—C5S14 (3)
C(B7—C(A7—C(M3—C(A6173.5 (3)C2S—C1S—C6S—C5S2.8 (17)
N4—C(A7—C(M3—C29175.9 (3)Cl1S—C1S—C6S—C5S178.7 (10)
C(B7—C(A7—C(M3—C294.7 (5)C2Si—C1S—C6S—C5S8.9 (14)
C(A4—C(M2—C20—C2190.1 (4)C6Si—C1S—C6S—C5S4.8 (11)
C(A5—C(M2—C20—C2190.0 (4)C3Si—C1S—C6S—C4Si3 (3)
C(A4—C(M2—C20—C2590.1 (4)C5Si—C1S—C6S—C4Si153 (4)
C(A5—C(M2—C20—C2589.8 (4)C2S—C1S—C6S—C4Si165 (3)
N1—C(A1—C(M4—C(A83.2 (5)Cl1S—C1S—C6S—C4Si13.7 (16)
C(B1—C(A1—C(M4—C(A8174.0 (3)C2Si—C1S—C6S—C4Si159 (2)
N1—C(A1—C(M4—C38179.9 (3)C6Si—C1S—C6S—C4Si163 (2)
C(B1—C(A1—C(M4—C382.9 (5)C4Si—C1S—C6S—C1Si163 (2)
N4—C(A8—C(M4—C(A13.8 (5)C3Si—C1S—C6S—C1Si166 (2)
C(B8—C(A8—C(M4—C(A1176.5 (3)C5Si—C1S—C6S—C1Si9 (2)
N4—C(A8—C(M4—C38173.1 (3)C2S—C1S—C6S—C1Si2.0 (9)
C(B8—C(A8—C(M4—C380.4 (5)Cl1S—C1S—C6S—C1Si176.5 (9)
C25—C20—C21—C220.8 (5)C2Si—C1S—C6S—C1Si4.1 (17)
C(M2—C20—C21—C22179.0 (3)C6Si—C1S—C6S—C1Si0.000 (1)
C25—C20—C21—C26178.4 (3)C4S—C5S—C6S—C1S1 (2)
C(M2—C20—C21—C261.8 (5)Cl1Si—C5S—C6S—C1S9 (3)
C20—C21—C22—C230.1 (5)C4S—C5S—C6S—C4Si5 (3)
C26—C21—C22—C23179.3 (4)Cl1Si—C5S—C6S—C4Si3 (3)
C21—C22—C23—C240.2 (5)C4S—C5S—C6S—C1Si6.1 (10)
C21—C22—C23—C27178.2 (3)Cl1Si—C5S—C6S—C1Si1.7 (12)
Symmetry code: (i) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C(B4—H(B4···Cl1Sii0.952.913.713 (4)143
Symmetry code: (ii) x+1/2, y+1/2, z+1/2.
 

Funding information

The authors thank the CAS Hundred Talent Program and the National Natural Science Foundation of China (grant No.21771176, to JL).

References

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