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The title compound, [Fe2(C15H11S)2(CO)6], has been prepared as a structural model for the iron hydrogenase active site. The asymmetric unit consists of two mol­ecules. The Fe2S2 units in both mol­ecules exhibit a butterfly conformation.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680702524X/zl2028sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680702524X/zl2028Isup2.hkl
Contains datablock I

CCDC reference: 654822

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.045
  • wR factor = 0.102
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.32 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.10 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C63
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.61 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C16 - C17 .. 5.25 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C56 - C57 .. 5.67 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 - C2 .. 6.25 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe3 - C37 .. 6.06 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe4 - C40 .. 5.06 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe4 - C41 .. 6.67 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C54 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C66 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C68 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C69 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C67 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 8 PLAT410_ALERT_2_C Short Intra H...H Contact H22A .. H25A .. 1.93 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H43B .. H56A .. 1.96 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 119 C2 -FE1 -C1 -O1 62.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 120 C3 -FE1 -C1 -O1 -32.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 121 S2 -FE1 -C1 -O1 -126.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 122 S1 -FE1 -C1 -O1 151.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 123 FE2 -FE1 -C1 -O1 -165.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 124 C1 -FE1 -C2 -O2 169.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 125 C3 -FE1 -C2 -O2 -92.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 126 S2 -FE1 -C2 -O2 8.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 127 S1 -FE1 -C2 -O2 64.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 128 FE2 -FE1 -C2 -O2 9.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 129 C2 -FE1 -C3 -O3 113.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 130 C1 -FE1 -C3 -O3 -146.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 131 S2 -FE1 -C3 -O3 -43.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 132 S1 -FE1 -C3 -O3 26.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 133 FE2 -FE1 -C3 -O3 13.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 134 C5 -FE2 -C4 -O4 -98.00 14.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 135 C6 -FE2 -C4 -O4 3.00 14.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 136 S2 -FE2 -C4 -O4 157.00 13.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 137 S1 -FE2 -C4 -O4 109.00 14.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 138 FE1 -FE2 -C4 -O4 163.00 14.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 139 C4 -FE2 -C5 -O5 -108.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 140 C6 -FE2 -C5 -O5 155.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 141 S2 -FE2 -C5 -O5 55.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 142 S1 -FE2 -C5 -O5 -19.00 12.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 143 FE1 -FE2 -C5 -O5 -1.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 144 C4 -FE2 -C6 -O6 12.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 145 C5 -FE2 -C6 -O6 3.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 146 S2 -FE2 -C6 -O6 7.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 147 S1 -FE2 -C6 -O6 15.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 148 FE1 -FE2 -C6 -O6 10.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 225 C38 -FE3 -C37 -O7 107.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 226 C39 -FE3 -C37 -O7 -161.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 227 S3 -FE3 -C37 -O7 11.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 228 S4 -FE3 -C37 -O7 -70.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 229 FE4 -FE3 -C37 -O7 -22.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 230 C39 -FE3 -C38 -O8 44.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 231 C37 -FE3 -C38 -O8 144.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 232 S3 -FE3 -C38 -O8 -118.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 233 S4 -FE3 -C38 -O8 -42.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 234 FE4 -FE3 -C38 -O8 -62.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 235 C38 -FE3 -C39 -O9 1.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 236 C37 -FE3 -C39 -O9 9.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 237 S3 -FE3 -C39 -O9 12.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 238 S4 -FE3 -C39 -O9 17.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 239 FE4 -FE3 -C39 -O9 11.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 240 C41 -FE4 -C40 -O10 -71.00 13.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 241 C42 -FE4 -C40 -O10 17.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 242 S3 -FE4 -C40 -O10 84.00 13.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 243 S4 -FE4 -C40 -O10 13.00 14.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 244 FE3 -FE4 -C40 -O10 28.00 13.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 245 C40 -FE4 -C41 -O11 63.00 12.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 246 C42 -FE4 -C41 -O11 162.00 12.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 247 S3 -FE4 -C41 -O11 -37.00 13.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 248 S4 -FE4 -C41 -O11 -93.00 12.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 249 FE3 -FE4 -C41 -O11 -38.00 12.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 250 C40 -FE4 -C42 -O12 44.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 251 C41 -FE4 -C42 -O12 -49.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 252 S3 -FE4 -C42 -O12 139.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 253 S4 -FE4 -C42 -O12 -138.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 254 FE3 -FE4 -C42 -O12 18.00 0.00 1.555 1.555 1.555 1.555
Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1 (3) 3.72 PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe2 (3) 3.72 PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe3 (3) 3.76 PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe4 (3) 3.75
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 75 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 60 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

Comment top

Since the crystal structure of iron hydrogenases ([Fe]H2ases) was solved (Peters et al., 1998), the classical organometallic diiron dithiolate complexes again became hot research topics for chemists alover due to their structural resemblance of the active site of the [Fe]H2ases (H-Cluster). Title compound (I) was prepared with the ambitious aim of helping to solve the mystery of the chemical reactivity of the H-Cluster. Here we report the crystal structure of (I).

There are two molecules in the asymmetric unit, with essentially identical geometries. Including the Fe—Fe bond each Fe atom is hexacoordinated and exhibits a heavily distorted octahedral geometry. The bond lengths (Fe—Fe, Fe—S and Fe—C) and angles (C—Fe—Fe and Fe—S—Fe) in each molecule are indistinguishable from those in the other and are within the expected range (Lyon et al., 1999, Li et al., 2002, Ott et al., 2003). The C atoms of the anthracene rings in each molecule are almost coplanar, the planes formed have r.m.s. deviations from the mean plane of only 0.038 Å for A (C8–C21), 0.030 Å for B (C23–C36), 0.022 Å for C (C44–C57), and 0.057 Å for D (C59–C72), respectively. The dihedral angles between the anthracene planes in each molecule are 59.449° for A/B and 78.175° for C/D.

Selected bond distances and angles are summarized in Table 1, ORTEP representations of both crystallographically independent molecules are depicted in Figures 1 and 2.

Related literature top

For related literature, see: Lan et al. (2003); Li & Rauchfuss (2002); Lyon et al. (1999); Ott et al. (2003); Peters et al. (1998).

Experimental top

The starting compound 9-bromomethylanthracene was prepared from 9-hydroxymethylanthracene according to the literature procedure (Lan et al., 2003). Super hydride (LiEt3BH, 1 M solution in THF, 3 ml, 3 mmol) was added to a degassed solution of [(µ-S2)Fe2(CO)6] (516 mg, 1.5 mmol) in dry THF (35 ml) at -78 °C over 30 min. 9-Bromomethylanthracene (813 mg, 3 mmol) was added to the dark emerald green solution, causing an immediate change in color to red. The reaction mixture was allowed to warm to room temperature and stirred for an additional hour. The solvent was removed on a rotary evaporator. The crude product was purified by column chromatography with silica using CH2Cl2/hexanes (1:10) as the eluent to give compound (I) as a red solid (893 mg, 82%). A single-crystal of (I) was obtained by slow evaporation of the dichloromethane/hexane (5:1, v/v) solution at room temperature.

Refinement top

One of the anthracene moieties (C59 to C71) shows large anistropic displacement parameters due to pronounced thermal motion (back and forth rocking of the anthracene around the S3—C58 bond). Restraining the anisotropic displacement parameters of atoms closer than 1.7 Å to each other to have similar Uij components did not significantely improve the quality of the model and was thus omitted in the final refinement cycles. The H atoms attached to C were placed in geometrically calculated positions (C—H = 0.93–0.97 Å) and refined as riding, with Uiso(H) = 1.2Ueq(C).

Structure description top

Since the crystal structure of iron hydrogenases ([Fe]H2ases) was solved (Peters et al., 1998), the classical organometallic diiron dithiolate complexes again became hot research topics for chemists alover due to their structural resemblance of the active site of the [Fe]H2ases (H-Cluster). Title compound (I) was prepared with the ambitious aim of helping to solve the mystery of the chemical reactivity of the H-Cluster. Here we report the crystal structure of (I).

There are two molecules in the asymmetric unit, with essentially identical geometries. Including the Fe—Fe bond each Fe atom is hexacoordinated and exhibits a heavily distorted octahedral geometry. The bond lengths (Fe—Fe, Fe—S and Fe—C) and angles (C—Fe—Fe and Fe—S—Fe) in each molecule are indistinguishable from those in the other and are within the expected range (Lyon et al., 1999, Li et al., 2002, Ott et al., 2003). The C atoms of the anthracene rings in each molecule are almost coplanar, the planes formed have r.m.s. deviations from the mean plane of only 0.038 Å for A (C8–C21), 0.030 Å for B (C23–C36), 0.022 Å for C (C44–C57), and 0.057 Å for D (C59–C72), respectively. The dihedral angles between the anthracene planes in each molecule are 59.449° for A/B and 78.175° for C/D.

Selected bond distances and angles are summarized in Table 1, ORTEP representations of both crystallographically independent molecules are depicted in Figures 1 and 2.

For related literature, see: Lan et al. (2003); Li & Rauchfuss (2002); Lyon et al. (1999); Ott et al. (2003); Peters et al. (1998).

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SMART (Bruker, 1997); data reduction: SAINT-Plus (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. The molecular structure of the first molecule in the asymmetric unit of (I), with displacement ellipsoids drawn at 30% probability level.
[Figure 2] Fig. 2. The molecular structure of the second molecule in the asymmetric unit of (I), with displacement ellipsoids drawn at 30% probability level.
Bis(µ-9-anthrylmethylthiolato)bis[tricarbonyliron(I)](Fe—Fe) top
Crystal data top
[Fe2(C30H22S2)(CO)6]Z = 4
Mr = 726.36F(000) = 1480
Triclinic, P1Dx = 1.490 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.471 (4) ÅCell parameters from 3698 reflections
b = 16.990 (6) Åθ = 2.3–22.7°
c = 17.698 (6) ŵ = 1.07 mm1
α = 70.218 (4)°T = 273 K
β = 88.973 (4)°Block, red
γ = 86.239 (5)°0.45 × 0.29 × 0.10 mm
V = 3239 (2) Å3
Data collection top
Bruker APEXII CCD area-detector
diffractometer
11208 independent reflections
Radiation source: fine-focus sealed tube7705 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 25.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 1313
Tmin = 0.645, Tmax = 0.904k = 1220
16289 measured reflectionsl = 2021
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.045 w = 1/[σ2(Fo2) + (0.0432P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.102(Δ/σ)max = 0.001
S = 1.01Δρmax = 0.34 e Å3
11208 reflectionsΔρmin = 0.27 e Å3
829 parameters
Crystal data top
[Fe2(C30H22S2)(CO)6]γ = 86.239 (5)°
Mr = 726.36V = 3239 (2) Å3
Triclinic, P1Z = 4
a = 11.471 (4) ÅMo Kα radiation
b = 16.990 (6) ŵ = 1.07 mm1
c = 17.698 (6) ÅT = 273 K
α = 70.218 (4)°0.45 × 0.29 × 0.10 mm
β = 88.973 (4)°
Data collection top
Bruker APEXII CCD area-detector
diffractometer
11208 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
7705 reflections with I > 2σ(I)
Tmin = 0.645, Tmax = 0.904Rint = 0.024
16289 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0450 restraints
wR(F2) = 0.102H-atom parameters constrained
S = 1.01Δρmax = 0.34 e Å3
11208 reflectionsΔρmin = 0.27 e Å3
829 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.56624 (4)0.30124 (3)0.08483 (3)0.04097 (14)
Fe20.71838 (4)0.18116 (3)0.12968 (3)0.04349 (14)
Fe30.44492 (4)0.86636 (3)0.44222 (3)0.04723 (15)
Fe40.37153 (4)0.73358 (3)0.53846 (3)0.04643 (15)
S10.56929 (7)0.18750 (6)0.04441 (5)0.0410 (2)
S20.74699 (7)0.30516 (5)0.03247 (5)0.0403 (2)
S30.30760 (8)0.79305 (6)0.41106 (5)0.0460 (2)
S40.31290 (7)0.86388 (6)0.53965 (5)0.0462 (2)
C10.4843 (3)0.3829 (2)0.0091 (2)0.0516 (9)
C20.4504 (3)0.2546 (3)0.1509 (2)0.0532 (10)
C30.6040 (3)0.3621 (2)0.1453 (2)0.0500 (9)
C40.6514 (3)0.0976 (3)0.2038 (2)0.0655 (12)
C50.7848 (3)0.2103 (3)0.2062 (2)0.0554 (10)
C60.8363 (3)0.1186 (2)0.1049 (2)0.0500 (9)
C70.8453 (3)0.3749 (2)0.0567 (2)0.0482 (9)
H7A0.80240.42660.05510.058*
H7B0.87750.34800.11030.058*
C80.9419 (3)0.3934 (2)0.0040 (2)0.0434 (8)
C91.0409 (3)0.3361 (2)0.0082 (2)0.0459 (9)
C101.0527 (3)0.2596 (3)0.0741 (2)0.0570 (10)
H10A0.99370.24690.11220.068*
C111.1469 (3)0.2045 (3)0.0833 (3)0.0733 (13)
H11A1.15130.15490.12700.088*
C121.2373 (4)0.2223 (3)0.0271 (3)0.0802 (14)
H12A1.30050.18350.03280.096*
C131.2341 (3)0.2946 (3)0.0350 (3)0.0713 (13)
H13A1.29650.30640.07040.086*
C141.1358 (3)0.3534 (3)0.0471 (2)0.0547 (10)
C151.1282 (4)0.4271 (3)0.1120 (2)0.0666 (12)
H15A1.19090.43960.14720.080*
C161.0316 (4)0.4830 (3)0.1266 (2)0.0631 (12)
C171.0251 (5)0.5572 (3)0.1945 (3)0.0905 (16)
H17A1.08780.56920.22970.109*
C180.9300 (7)0.6107 (4)0.2091 (3)0.112 (2)
H18A0.92830.65950.25370.134*
C190.8336 (6)0.5938 (3)0.1581 (4)0.1052 (19)
H19A0.76800.63110.16960.126*
C200.8342 (4)0.5229 (3)0.0913 (3)0.0755 (13)
H20A0.76900.51240.05820.091*
C210.9339 (3)0.4653 (2)0.0721 (2)0.0534 (10)
C220.6230 (3)0.2023 (2)0.05877 (18)0.0437 (8)
H22A0.68810.23810.06990.052*
H22B0.65130.14840.06180.052*
C230.5296 (3)0.2407 (2)0.12195 (19)0.0427 (8)
C240.5369 (3)0.3243 (2)0.1743 (2)0.0513 (10)
C250.6283 (4)0.3762 (3)0.1727 (2)0.0687 (12)
H25A0.68650.35570.13380.082*
C260.6331 (5)0.4550 (3)0.2265 (3)0.0916 (16)
H26A0.69460.48720.22430.110*
C270.5455 (6)0.4879 (3)0.2854 (3)0.1047 (19)
H27A0.54940.54200.32180.126*
C280.4570 (5)0.4427 (3)0.2896 (3)0.0902 (16)
H28A0.40000.46580.32900.108*
C290.4474 (4)0.3593 (3)0.2350 (2)0.0618 (11)
C300.3580 (4)0.3110 (3)0.2407 (2)0.0667 (12)
H30A0.30060.33450.27970.080*
C310.3504 (3)0.2281 (3)0.1904 (2)0.0535 (10)
C320.2575 (3)0.1790 (3)0.1969 (3)0.0699 (12)
H32A0.19980.20270.23560.084*
C330.2518 (4)0.0997 (3)0.1485 (3)0.0803 (14)
H33A0.18970.06900.15300.096*
C340.3397 (4)0.0625 (3)0.0907 (3)0.0731 (12)
H34A0.33640.00670.05830.088*
C350.4287 (3)0.1067 (2)0.0818 (2)0.0567 (10)
H35A0.48510.08060.04270.068*
C360.4394 (3)0.1921 (2)0.1301 (2)0.0459 (9)
C370.4056 (4)0.9648 (3)0.3649 (3)0.0666 (12)
C380.5612 (4)0.8249 (3)0.3958 (2)0.0640 (11)
C390.5495 (3)0.8992 (2)0.4969 (3)0.0607 (11)
C400.4635 (4)0.6573 (3)0.5143 (2)0.0688 (12)
C410.4593 (3)0.7249 (3)0.6237 (2)0.0597 (11)
C420.2565 (4)0.6679 (3)0.5887 (2)0.0681 (12)
C430.1693 (3)0.9094 (2)0.4939 (2)0.0505 (9)
H43A0.17220.96970.47060.061*
H43B0.15390.88820.45080.061*
C440.0708 (3)0.8894 (2)0.5531 (2)0.0483 (9)
C450.0546 (3)0.9341 (3)0.6074 (2)0.0530 (10)
C460.1298 (4)0.9949 (3)0.6119 (2)0.0630 (11)
H46A0.19541.00490.57920.076*
C470.1097 (4)1.0394 (3)0.6627 (3)0.0837 (15)
H47A0.16171.07860.66420.100*
C480.0123 (5)1.0268 (4)0.7123 (3)0.0991 (19)
H48A0.00171.05850.74570.119*
C490.0619 (4)0.9686 (4)0.7121 (3)0.0848 (17)
H49A0.12590.95990.74630.102*
C500.0444 (4)0.9199 (3)0.6604 (2)0.0681 (13)
C510.1196 (4)0.8617 (4)0.6573 (3)0.0841 (17)
H51A0.18280.85200.69220.101*
C520.1074 (3)0.8164 (3)0.6056 (3)0.0733 (14)
C530.1882 (5)0.7581 (4)0.6017 (4)0.109 (2)
H53A0.25290.74950.63520.131*
C540.1737 (5)0.7150 (4)0.5507 (5)0.126 (3)
H54A0.22780.67670.55050.151*
C550.0771 (5)0.7267 (3)0.4970 (4)0.111 (2)
H55A0.06840.69680.46170.133*
C560.0019 (4)0.7823 (3)0.4984 (3)0.0812 (14)
H56A0.06490.79000.46340.097*
C570.0082 (3)0.8298 (3)0.5521 (2)0.0595 (11)
C580.3526 (3)0.7409 (2)0.3382 (2)0.0553 (10)
H58A0.41220.77140.30270.066*
H58B0.38420.68420.36600.066*
C590.2460 (3)0.7397 (3)0.2910 (2)0.0621 (11)
C600.1765 (4)0.6703 (4)0.3161 (3)0.0821 (14)
C610.1979 (5)0.6009 (4)0.3877 (4)0.1090 (19)
H61A0.26090.60090.42010.131*
C620.1293 (8)0.5344 (5)0.4107 (5)0.165 (3)
H62A0.14600.48960.45760.199*
C630.0338 (11)0.5341 (8)0.3630 (8)0.208 (6)
H63A0.01330.48880.37950.250*
C640.0079 (9)0.5959 (8)0.2951 (7)0.178 (5)
H64A0.05500.59260.26410.214*
C650.0768 (5)0.6684 (6)0.2689 (5)0.119 (2)
C660.0527 (5)0.7352 (7)0.2007 (5)0.139 (4)
H66A0.00880.73230.16840.167*
C670.1138 (5)0.8065 (5)0.1768 (3)0.109 (2)
C680.0829 (8)0.8789 (7)0.1093 (5)0.168 (5)
H68A0.01930.87740.07810.201*
C690.1395 (9)0.9478 (7)0.0887 (5)0.171 (6)
H69A0.11600.99330.04390.205*
C700.2379 (6)0.9524 (4)0.1357 (3)0.129 (3)
H70A0.27731.00140.12200.155*
C710.2737 (5)0.8844 (4)0.2008 (3)0.0930 (18)
H71A0.33870.88740.23020.112*
C720.2140 (4)0.8105 (4)0.2239 (3)0.0746 (14)
O10.4307 (3)0.43621 (19)0.03723 (18)0.0804 (9)
O20.3786 (2)0.2228 (2)0.19443 (17)0.0766 (9)
O30.6322 (3)0.39878 (19)0.18440 (17)0.0751 (8)
O40.6111 (3)0.0426 (2)0.2508 (2)0.1122 (13)
O50.8250 (3)0.23076 (19)0.25447 (17)0.0798 (9)
O60.9113 (2)0.07995 (19)0.08964 (17)0.0758 (9)
O70.3758 (3)1.0255 (2)0.3152 (2)0.1025 (12)
O80.6386 (3)0.7966 (2)0.3698 (2)0.1035 (12)
O90.6178 (3)0.9199 (2)0.5311 (2)0.0962 (11)
O100.5247 (3)0.6095 (2)0.4982 (2)0.1114 (13)
O110.5177 (3)0.7201 (2)0.67673 (17)0.0894 (10)
O120.1870 (3)0.6244 (2)0.6217 (2)0.1164 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0363 (3)0.0441 (3)0.0424 (3)0.0005 (2)0.0025 (2)0.0152 (2)
Fe20.0388 (3)0.0451 (3)0.0420 (3)0.0010 (2)0.0001 (2)0.0094 (2)
Fe30.0474 (3)0.0471 (3)0.0470 (3)0.0075 (3)0.0075 (2)0.0152 (3)
Fe40.0535 (3)0.0473 (3)0.0363 (3)0.0061 (3)0.0004 (2)0.0107 (2)
S10.0366 (4)0.0424 (5)0.0440 (5)0.0038 (4)0.0028 (4)0.0145 (4)
S20.0352 (4)0.0431 (5)0.0434 (5)0.0047 (4)0.0024 (4)0.0152 (4)
S30.0519 (5)0.0518 (6)0.0368 (5)0.0036 (5)0.0003 (4)0.0183 (4)
S40.0455 (5)0.0545 (6)0.0423 (5)0.0027 (5)0.0017 (4)0.0211 (5)
C10.048 (2)0.047 (2)0.060 (2)0.0003 (19)0.0002 (19)0.018 (2)
C20.047 (2)0.066 (3)0.050 (2)0.003 (2)0.0013 (18)0.025 (2)
C30.048 (2)0.057 (3)0.049 (2)0.0027 (19)0.0053 (18)0.023 (2)
C40.045 (2)0.073 (3)0.061 (3)0.001 (2)0.0050 (19)0.001 (2)
C50.058 (2)0.057 (3)0.043 (2)0.002 (2)0.0007 (19)0.008 (2)
C60.047 (2)0.043 (2)0.056 (2)0.0029 (19)0.0017 (18)0.0114 (19)
C70.0431 (19)0.051 (2)0.057 (2)0.0094 (18)0.0038 (17)0.0249 (19)
C80.0415 (19)0.049 (2)0.048 (2)0.0111 (18)0.0019 (16)0.0258 (19)
C90.0408 (19)0.053 (2)0.050 (2)0.0131 (18)0.0043 (16)0.023 (2)
C100.039 (2)0.065 (3)0.066 (3)0.008 (2)0.0034 (18)0.020 (2)
C110.053 (3)0.072 (3)0.088 (3)0.001 (2)0.004 (2)0.019 (3)
C120.055 (3)0.082 (4)0.113 (4)0.001 (3)0.000 (3)0.046 (3)
C130.045 (2)0.096 (4)0.094 (4)0.018 (3)0.020 (2)0.057 (3)
C140.049 (2)0.069 (3)0.058 (2)0.021 (2)0.0078 (19)0.034 (2)
C150.073 (3)0.083 (3)0.054 (3)0.031 (3)0.018 (2)0.032 (3)
C160.094 (3)0.053 (3)0.041 (2)0.035 (3)0.005 (2)0.009 (2)
C170.135 (5)0.076 (4)0.063 (3)0.041 (4)0.001 (3)0.020 (3)
C180.183 (7)0.070 (4)0.072 (4)0.035 (5)0.038 (4)0.004 (3)
C190.137 (5)0.055 (4)0.121 (5)0.003 (4)0.052 (4)0.026 (4)
C200.090 (3)0.051 (3)0.087 (3)0.002 (3)0.021 (3)0.025 (3)
C210.066 (2)0.045 (2)0.055 (2)0.019 (2)0.005 (2)0.021 (2)
C220.0431 (19)0.046 (2)0.046 (2)0.0005 (17)0.0029 (16)0.0215 (18)
C230.050 (2)0.040 (2)0.042 (2)0.0026 (18)0.0051 (16)0.0192 (17)
C240.071 (3)0.048 (2)0.038 (2)0.001 (2)0.0071 (19)0.0198 (19)
C250.103 (3)0.056 (3)0.049 (2)0.018 (3)0.000 (2)0.018 (2)
C260.150 (5)0.063 (3)0.066 (3)0.039 (3)0.007 (3)0.022 (3)
C270.185 (6)0.051 (3)0.068 (3)0.017 (4)0.012 (4)0.004 (3)
C280.145 (5)0.055 (3)0.061 (3)0.010 (3)0.018 (3)0.008 (3)
C290.085 (3)0.051 (3)0.049 (2)0.012 (2)0.001 (2)0.019 (2)
C300.070 (3)0.079 (3)0.053 (2)0.016 (3)0.013 (2)0.028 (2)
C310.054 (2)0.062 (3)0.048 (2)0.006 (2)0.0054 (18)0.025 (2)
C320.053 (2)0.095 (4)0.065 (3)0.003 (3)0.013 (2)0.032 (3)
C330.064 (3)0.095 (4)0.089 (3)0.025 (3)0.005 (3)0.038 (3)
C340.072 (3)0.067 (3)0.082 (3)0.018 (3)0.010 (3)0.024 (3)
C350.055 (2)0.053 (3)0.061 (2)0.004 (2)0.0081 (19)0.019 (2)
C360.043 (2)0.050 (2)0.045 (2)0.0072 (18)0.0023 (16)0.0192 (19)
C370.061 (3)0.064 (3)0.070 (3)0.013 (2)0.018 (2)0.016 (2)
C380.058 (2)0.080 (3)0.062 (3)0.010 (2)0.005 (2)0.033 (2)
C390.052 (2)0.050 (3)0.086 (3)0.006 (2)0.008 (2)0.031 (2)
C400.093 (3)0.059 (3)0.049 (2)0.007 (3)0.010 (2)0.014 (2)
C410.063 (3)0.061 (3)0.049 (2)0.008 (2)0.004 (2)0.010 (2)
C420.074 (3)0.061 (3)0.059 (3)0.017 (2)0.003 (2)0.004 (2)
C430.051 (2)0.054 (2)0.044 (2)0.0002 (19)0.0009 (17)0.0127 (18)
C440.041 (2)0.051 (2)0.041 (2)0.0050 (18)0.0025 (16)0.0017 (18)
C450.050 (2)0.060 (3)0.035 (2)0.019 (2)0.0023 (17)0.0018 (19)
C460.066 (3)0.068 (3)0.053 (2)0.011 (2)0.001 (2)0.022 (2)
C470.085 (3)0.100 (4)0.075 (3)0.023 (3)0.011 (3)0.047 (3)
C480.105 (4)0.126 (5)0.065 (3)0.048 (4)0.016 (3)0.041 (4)
C490.075 (3)0.115 (5)0.049 (3)0.043 (3)0.009 (2)0.016 (3)
C500.052 (2)0.082 (3)0.046 (2)0.021 (3)0.004 (2)0.004 (2)
C510.052 (3)0.094 (4)0.070 (3)0.019 (3)0.014 (2)0.015 (3)
C520.037 (2)0.069 (3)0.085 (3)0.003 (2)0.004 (2)0.012 (3)
C530.054 (3)0.082 (5)0.150 (6)0.007 (3)0.007 (3)0.014 (4)
C540.069 (4)0.077 (5)0.206 (8)0.022 (4)0.036 (5)0.010 (5)
C550.078 (4)0.088 (4)0.163 (6)0.008 (3)0.029 (4)0.037 (4)
C560.056 (3)0.073 (3)0.109 (4)0.006 (3)0.019 (3)0.022 (3)
C570.050 (2)0.052 (3)0.065 (3)0.004 (2)0.010 (2)0.004 (2)
C580.065 (2)0.064 (3)0.044 (2)0.008 (2)0.0052 (18)0.029 (2)
C590.064 (3)0.090 (3)0.049 (2)0.012 (3)0.008 (2)0.047 (2)
C600.083 (3)0.113 (4)0.080 (3)0.017 (3)0.006 (3)0.069 (3)
C610.135 (5)0.106 (5)0.107 (5)0.039 (4)0.017 (4)0.059 (4)
C620.217 (9)0.125 (6)0.183 (8)0.079 (6)0.042 (7)0.080 (6)
C630.204 (11)0.249 (15)0.265 (15)0.132 (11)0.066 (12)0.190 (12)
C640.123 (6)0.290 (16)0.219 (11)0.077 (9)0.029 (8)0.202 (11)
C650.085 (4)0.207 (8)0.126 (5)0.029 (5)0.010 (4)0.132 (6)
C660.070 (4)0.290 (13)0.112 (6)0.022 (6)0.024 (4)0.145 (8)
C670.078 (4)0.197 (8)0.068 (4)0.060 (4)0.018 (3)0.079 (5)
C680.128 (7)0.300 (14)0.066 (6)0.134 (9)0.031 (5)0.075 (7)
C690.189 (11)0.225 (12)0.058 (4)0.150 (9)0.005 (5)0.024 (6)
C700.190 (7)0.114 (5)0.069 (4)0.077 (5)0.026 (4)0.029 (4)
C710.126 (5)0.096 (4)0.054 (3)0.045 (4)0.006 (3)0.032 (3)
C720.074 (3)0.114 (4)0.046 (3)0.035 (3)0.007 (2)0.048 (3)
O10.085 (2)0.060 (2)0.083 (2)0.0111 (17)0.0246 (17)0.0093 (17)
O20.0613 (17)0.099 (2)0.0689 (19)0.0230 (18)0.0235 (15)0.0260 (17)
O30.090 (2)0.082 (2)0.0690 (19)0.0119 (18)0.0029 (16)0.0458 (18)
O40.085 (2)0.102 (3)0.103 (3)0.019 (2)0.017 (2)0.027 (2)
O50.103 (2)0.081 (2)0.0537 (18)0.0003 (19)0.0225 (17)0.0210 (17)
O60.0639 (18)0.077 (2)0.090 (2)0.0180 (17)0.0015 (16)0.0376 (18)
O70.089 (2)0.076 (3)0.104 (3)0.005 (2)0.018 (2)0.017 (2)
O80.070 (2)0.158 (4)0.109 (3)0.005 (2)0.0222 (19)0.082 (3)
O90.073 (2)0.085 (2)0.151 (3)0.0081 (19)0.025 (2)0.064 (2)
O100.145 (3)0.092 (3)0.093 (3)0.054 (3)0.015 (2)0.037 (2)
O110.091 (2)0.115 (3)0.0603 (19)0.014 (2)0.0231 (17)0.0236 (19)
O120.103 (3)0.110 (3)0.109 (3)0.058 (2)0.012 (2)0.007 (2)
Geometric parameters (Å, º) top
Fe1—C21.794 (4)C29—C301.381 (6)
Fe1—C11.795 (4)C30—C311.396 (6)
Fe1—C31.796 (4)C30—H30A0.9300
Fe1—S22.2517 (11)C31—C321.424 (5)
Fe1—S12.2745 (12)C31—C361.439 (5)
Fe1—Fe22.5148 (9)C32—C331.335 (6)
Fe2—C41.781 (4)C32—H32A0.9300
Fe2—C51.788 (4)C33—C341.406 (6)
Fe2—C61.805 (4)C33—H33A0.9300
Fe2—S22.2634 (11)C34—C351.349 (5)
Fe2—S12.2743 (11)C34—H34A0.9300
Fe3—C381.783 (4)C35—C361.424 (5)
Fe3—C391.784 (4)C35—H35A0.9300
Fe3—C371.802 (5)C37—O71.142 (5)
Fe3—S32.2560 (12)C38—O81.145 (4)
Fe3—S42.2659 (11)C39—O91.140 (4)
Fe3—Fe42.5092 (9)C40—O101.143 (5)
Fe4—C401.777 (5)C41—O111.140 (4)
Fe4—C411.788 (4)C42—O121.136 (5)
Fe4—C421.804 (4)C43—C441.503 (4)
Fe4—S32.2502 (12)C43—H43A0.9700
Fe4—S42.2780 (13)C43—H43B0.9700
S1—C221.857 (3)C44—C571.406 (5)
S2—C71.843 (3)C44—C451.416 (5)
S3—C581.845 (3)C45—C461.411 (5)
S4—C431.850 (3)C45—C501.440 (5)
C1—O11.145 (4)C46—C471.365 (6)
C2—O21.148 (4)C46—H46A0.9300
C3—O31.140 (4)C47—C481.391 (6)
C4—O41.138 (5)C47—H47A0.9300
C5—O51.141 (4)C48—C491.347 (7)
C6—O61.132 (4)C48—H48A0.9300
C7—C81.502 (4)C49—C501.430 (6)
C7—H7A0.9700C49—H49A0.9300
C7—H7B0.9700C50—C511.370 (6)
C8—C211.395 (5)C51—C521.381 (7)
C8—C91.416 (5)C51—H51A0.9300
C9—C101.422 (5)C52—C531.420 (7)
C9—C141.429 (5)C52—C571.446 (6)
C10—C111.357 (5)C53—C541.341 (8)
C10—H10A0.9300C53—H53A0.9300
C11—C121.400 (6)C54—C551.426 (8)
C11—H11A0.9300C54—H54A0.9300
C12—C131.341 (6)C55—C561.357 (6)
C12—H12A0.9300C55—H55A0.9300
C13—C141.424 (5)C56—C571.439 (6)
C13—H13A0.9300C56—H56A0.9300
C14—C151.382 (5)C58—C591.498 (5)
C15—C161.380 (6)C58—H58A0.9700
C15—H15A0.9300C58—H58B0.9700
C16—C171.416 (6)C59—C601.407 (6)
C16—C211.445 (5)C59—C721.409 (6)
C17—C181.343 (7)C60—C611.420 (7)
C17—H17A0.9300C60—C651.436 (7)
C18—C191.397 (8)C61—C621.362 (8)
C18—H18A0.9300C61—H61A0.9300
C19—C201.373 (6)C62—C631.397 (12)
C19—H19A0.9300C62—H62A0.9300
C20—C211.422 (5)C63—C641.324 (14)
C20—H20A0.9300C63—H63A0.9300
C22—C231.510 (4)C64—C651.445 (12)
C22—H22A0.9700C64—H64A0.9300
C22—H22B0.9700C65—C661.367 (10)
C23—C361.404 (5)C66—C671.375 (10)
C23—C241.416 (5)C66—H66A0.9300
C24—C251.421 (5)C67—C681.425 (10)
C24—C291.446 (5)C67—C721.451 (7)
C25—C261.358 (6)C68—C691.314 (14)
C25—H25A0.9300C68—H68A0.9300
C26—C271.407 (7)C69—C701.436 (12)
C26—H26A0.9300C69—H69A0.9300
C27—C281.331 (7)C70—C711.373 (7)
C27—H27A0.9300C70—H70A0.9300
C28—C291.428 (6)C71—C721.402 (7)
C28—H28A0.9300C71—H71A0.9300
C2—Fe1—C1100.16 (16)C26—C25—C24121.8 (4)
C2—Fe1—C392.67 (17)C26—C25—H25A119.1
C1—Fe1—C397.63 (17)C24—C25—H25A119.1
C2—Fe1—S2155.19 (12)C25—C26—C27120.3 (5)
C1—Fe1—S2103.31 (12)C25—C26—H26A119.9
C3—Fe1—S292.11 (11)C27—C26—H26A119.9
C2—Fe1—S186.37 (13)C28—C27—C26120.8 (5)
C1—Fe1—S1105.34 (13)C28—C27—H27A119.6
C3—Fe1—S1156.82 (12)C26—C27—H27A119.6
S2—Fe1—S179.80 (4)C27—C28—C29121.6 (5)
C2—Fe1—Fe298.82 (12)C27—C28—H28A119.2
C1—Fe1—Fe2152.62 (12)C29—C28—H28A119.2
C3—Fe1—Fe2101.02 (11)C30—C29—C28121.9 (4)
S2—Fe1—Fe256.37 (3)C30—C29—C24119.6 (4)
S1—Fe1—Fe256.43 (3)C28—C29—C24118.4 (4)
C4—Fe2—C590.72 (19)C29—C30—C31122.7 (4)
C4—Fe2—C697.14 (18)C29—C30—H30A118.7
C5—Fe2—C6101.29 (17)C31—C30—H30A118.7
C4—Fe2—S2162.42 (12)C30—C31—C32122.0 (4)
C5—Fe2—S293.68 (13)C30—C31—C36118.4 (4)
C6—Fe2—S298.66 (12)C32—C31—C36119.6 (4)
C4—Fe2—S188.73 (13)C33—C32—C31121.2 (4)
C5—Fe2—S1152.53 (12)C33—C32—H32A119.4
C6—Fe2—S1106.03 (12)C31—C32—H32A119.4
S2—Fe2—S179.55 (4)C32—C33—C34120.1 (4)
C4—Fe2—Fe1106.62 (13)C32—C33—H33A120.0
C5—Fe2—Fe197.68 (12)C34—C33—H33A120.0
C6—Fe2—Fe1149.27 (12)C35—C34—C33120.8 (4)
S2—Fe2—Fe155.93 (3)C35—C34—H34A119.6
S1—Fe2—Fe156.44 (3)C33—C34—H34A119.6
C38—Fe3—C3989.57 (18)C34—C35—C36122.3 (4)
C38—Fe3—C37101.71 (19)C34—C35—H35A118.8
C39—Fe3—C37100.1 (2)C36—C35—H35A118.8
C38—Fe3—S394.55 (14)C23—C36—C35124.2 (3)
C39—Fe3—S3161.87 (14)C23—C36—C31120.0 (3)
C37—Fe3—S396.31 (14)C35—C36—C31115.9 (3)
C38—Fe3—S4155.51 (14)O7—C37—Fe3176.6 (4)
C39—Fe3—S488.66 (13)O8—C38—Fe3176.4 (4)
C37—Fe3—S4102.64 (13)O9—C39—Fe3178.8 (4)
S3—Fe3—S480.29 (4)O10—C40—Fe4178.3 (5)
C38—Fe3—Fe4100.53 (14)O11—C41—Fe4178.1 (4)
C39—Fe3—Fe4105.84 (14)O12—C42—Fe4177.6 (4)
C37—Fe3—Fe4145.68 (13)C44—C43—S4112.9 (2)
S3—Fe3—Fe456.05 (3)C44—C43—H43A109.0
S4—Fe3—Fe456.71 (3)S4—C43—H43A109.0
C40—Fe4—C4191.94 (19)C44—C43—H43B109.0
C40—Fe4—C4298.8 (2)S4—C43—H43B109.0
C41—Fe4—C4299.21 (18)H43A—C43—H43B107.8
C40—Fe4—S392.62 (13)C57—C44—C45120.1 (3)
C41—Fe4—S3155.07 (13)C57—C44—C43120.5 (4)
C42—Fe4—S3104.28 (13)C45—C44—C43119.3 (3)
C40—Fe4—S4156.18 (15)C46—C45—C44123.5 (3)
C41—Fe4—S485.87 (14)C46—C45—C50116.6 (4)
C42—Fe4—S4104.95 (15)C44—C45—C50119.9 (4)
S3—Fe4—S480.15 (4)C47—C46—C45122.3 (4)
C40—Fe4—Fe3100.89 (15)C47—C46—H46A118.9
C41—Fe4—Fe398.80 (13)C45—C46—H46A118.9
C42—Fe4—Fe3152.71 (13)C46—C47—C48120.7 (5)
S3—Fe4—Fe356.27 (3)C46—C47—H47A119.6
S4—Fe4—Fe356.25 (3)C48—C47—H47A119.6
C22—S1—Fe2111.55 (11)C49—C48—C47120.0 (5)
C22—S1—Fe1116.60 (12)C49—C48—H48A120.0
Fe2—S1—Fe167.13 (3)C47—C48—H48A120.0
C7—S2—Fe1116.02 (11)C48—C49—C50121.5 (5)
C7—S2—Fe2116.99 (12)C48—C49—H49A119.3
Fe1—S2—Fe267.69 (3)C50—C49—H49A119.3
C58—S3—Fe4117.90 (12)C51—C50—C49122.9 (5)
C58—S3—Fe3115.48 (13)C51—C50—C45118.2 (5)
Fe4—S3—Fe367.67 (3)C49—C50—C45118.9 (5)
C43—S4—Fe3109.89 (11)C50—C51—C52124.0 (4)
C43—S4—Fe4117.34 (13)C50—C51—H51A118.0
Fe3—S4—Fe467.04 (3)C52—C51—H51A118.0
O1—C1—Fe1177.6 (4)C51—C52—C53123.2 (5)
O2—C2—Fe1177.9 (4)C51—C52—C57118.4 (4)
O3—C3—Fe1177.2 (3)C53—C52—C57118.4 (5)
O4—C4—Fe2178.1 (4)C54—C53—C52121.7 (6)
O5—C5—Fe2178.1 (4)C54—C53—H53A119.2
O6—C6—Fe2179.1 (3)C52—C53—H53A119.2
C8—C7—S2108.4 (2)C53—C54—C55121.5 (6)
C8—C7—H7A110.0C53—C54—H54A119.3
S2—C7—H7A110.0C55—C54—H54A119.3
C8—C7—H7B110.0C56—C55—C54118.7 (6)
S2—C7—H7B110.0C56—C55—H55A120.6
H7A—C7—H7B108.4C54—C55—H55A120.6
C21—C8—C9120.3 (3)C55—C56—C57122.4 (5)
C21—C8—C7120.7 (3)C55—C56—H56A118.8
C9—C8—C7119.0 (3)C57—C56—H56A118.8
C8—C9—C10123.5 (3)C44—C57—C56123.4 (4)
C8—C9—C14120.2 (3)C44—C57—C52119.4 (4)
C10—C9—C14116.3 (3)C56—C57—C52117.2 (4)
C11—C10—C9122.4 (4)C59—C58—S3107.1 (2)
C11—C10—H10A118.8C59—C58—H58A110.3
C9—C10—H10A118.8S3—C58—H58A110.3
C10—C11—C12120.0 (4)C59—C58—H58B110.3
C10—C11—H11A120.0S3—C58—H58B110.3
C12—C11—H11A120.0H58A—C58—H58B108.5
C13—C12—C11120.9 (4)C60—C59—C72121.0 (4)
C13—C12—H12A119.6C60—C59—C58120.1 (4)
C11—C12—H12A119.6C72—C59—C58118.9 (4)
C12—C13—C14120.6 (4)C59—C60—C61123.4 (5)
C12—C13—H13A119.7C59—C60—C65119.6 (6)
C14—C13—H13A119.7C61—C60—C65116.9 (6)
C15—C14—C13122.0 (4)C62—C61—C60122.3 (7)
C15—C14—C9118.3 (4)C62—C61—H61A118.9
C13—C14—C9119.8 (4)C60—C61—H61A118.9
C16—C15—C14122.8 (4)C61—C62—C63119.4 (9)
C16—C15—H15A118.6C61—C62—H62A120.3
C14—C15—H15A118.6C63—C62—H62A120.3
C15—C16—C17121.6 (5)C64—C63—C62122.3 (13)
C15—C16—C21119.5 (4)C64—C63—H63A118.8
C17—C16—C21118.9 (5)C62—C63—H63A118.8
C18—C17—C16121.3 (6)C63—C64—C65120.3 (11)
C18—C17—H17A119.4C63—C64—H64A119.8
C16—C17—H17A119.4C65—C64—H64A119.8
C17—C18—C19120.6 (6)C66—C65—C60118.2 (7)
C17—C18—H18A119.7C66—C65—C64123.1 (8)
C19—C18—H18A119.7C60—C65—C64118.7 (8)
C20—C19—C18121.0 (6)C65—C66—C67124.0 (7)
C20—C19—H19A119.5C65—C66—H66A118.0
C18—C19—H19A119.5C67—C66—H66A118.0
C19—C20—C21120.5 (5)C66—C67—C68124.0 (8)
C19—C20—H20A119.7C66—C67—C72118.9 (6)
C21—C20—H20A119.7C68—C67—C72117.0 (8)
C8—C21—C20123.6 (4)C69—C68—C67123.5 (11)
C8—C21—C16118.8 (4)C69—C68—H68A118.2
C20—C21—C16117.6 (4)C67—C68—H68A118.2
C23—C22—S1112.6 (2)C68—C69—C70119.7 (10)
C23—C22—H22A109.1C68—C69—H69A120.2
S1—C22—H22A109.1C70—C69—H69A120.2
C23—C22—H22B109.1C71—C70—C69119.9 (8)
S1—C22—H22B109.1C71—C70—H70A120.1
H22A—C22—H22B107.8C69—C70—H70A120.1
C36—C23—C24120.9 (3)C70—C71—C72121.2 (6)
C36—C23—C22119.6 (3)C70—C71—H71A119.4
C24—C23—C22119.5 (3)C72—C71—H71A119.4
C23—C24—C25124.4 (3)C71—C72—C59123.3 (4)
C23—C24—C29118.5 (4)C71—C72—C67118.7 (6)
C25—C24—C29117.1 (4)C59—C72—C67118.0 (6)
C2—Fe1—Fe2—C42.68 (19)C8—C9—C14—C13179.0 (3)
C1—Fe1—Fe2—C4130.8 (3)C10—C9—C14—C131.0 (5)
C3—Fe1—Fe2—C497.17 (19)C13—C14—C15—C16177.1 (4)
S2—Fe1—Fe2—C4177.68 (16)C9—C14—C15—C162.1 (6)
S1—Fe1—Fe2—C476.96 (16)C14—C15—C16—C17178.5 (4)
C2—Fe1—Fe2—C590.39 (17)C14—C15—C16—C210.7 (6)
C1—Fe1—Fe2—C5136.2 (3)C15—C16—C17—C18178.9 (4)
C3—Fe1—Fe2—C54.10 (17)C21—C16—C17—C180.3 (7)
S2—Fe1—Fe2—C589.26 (13)C16—C17—C18—C191.1 (8)
S1—Fe1—Fe2—C5170.03 (13)C17—C18—C19—C201.0 (9)
C2—Fe1—Fe2—C6141.8 (3)C18—C19—C20—C210.5 (7)
C1—Fe1—Fe2—C68.3 (4)C9—C8—C21—C20175.7 (3)
C3—Fe1—Fe2—C6123.7 (3)C7—C8—C21—C203.2 (5)
S2—Fe1—Fe2—C638.6 (2)C9—C8—C21—C164.5 (5)
S1—Fe1—Fe2—C662.1 (2)C7—C8—C21—C16176.6 (3)
C2—Fe1—Fe2—S2179.64 (12)C19—C20—C21—C8178.0 (4)
C1—Fe1—Fe2—S246.9 (3)C19—C20—C21—C161.8 (6)
C3—Fe1—Fe2—S285.16 (12)C15—C16—C21—C82.7 (5)
S1—Fe1—Fe2—S2100.72 (5)C17—C16—C21—C8178.1 (3)
C2—Fe1—Fe2—S179.64 (12)C15—C16—C21—C20177.5 (3)
C1—Fe1—Fe2—S153.8 (3)C17—C16—C21—C201.7 (5)
C3—Fe1—Fe2—S1174.13 (12)Fe2—S1—C22—C23156.9 (2)
S2—Fe1—Fe2—S1100.72 (5)Fe1—S1—C22—C2382.5 (3)
C38—Fe3—Fe4—C402.55 (19)S1—C22—C23—C3673.4 (4)
C39—Fe3—Fe4—C4095.12 (19)S1—C22—C23—C24109.1 (3)
C37—Fe3—Fe4—C40127.1 (3)C36—C23—C24—C25176.8 (3)
S3—Fe3—Fe4—C4085.84 (14)C22—C23—C24—C250.7 (5)
S4—Fe3—Fe4—C40172.69 (14)C36—C23—C24—C291.7 (5)
C38—Fe3—Fe4—C4191.15 (18)C22—C23—C24—C29179.2 (3)
C39—Fe3—Fe4—C411.42 (18)C23—C24—C25—C26177.5 (4)
C37—Fe3—Fe4—C41139.2 (3)C29—C24—C25—C261.0 (6)
S3—Fe3—Fe4—C41179.55 (13)C24—C25—C26—C270.8 (7)
S4—Fe3—Fe4—C4178.99 (13)C25—C26—C27—C280.2 (8)
C38—Fe3—Fe4—C42138.1 (3)C26—C27—C28—C290.1 (8)
C39—Fe3—Fe4—C42129.4 (3)C27—C28—C29—C30177.7 (5)
C37—Fe3—Fe4—C428.4 (4)C27—C28—C29—C240.1 (7)
S3—Fe3—Fe4—C4249.7 (3)C23—C24—C29—C300.2 (5)
S4—Fe3—Fe4—C4251.8 (3)C25—C24—C29—C30178.3 (4)
C38—Fe3—Fe4—S388.40 (13)C23—C24—C29—C28177.9 (3)
C39—Fe3—Fe4—S3179.03 (13)C25—C24—C29—C280.7 (5)
C37—Fe3—Fe4—S341.3 (3)C28—C29—C30—C31176.9 (4)
S4—Fe3—Fe4—S3101.46 (5)C24—C29—C30—C310.7 (6)
C38—Fe3—Fe4—S4170.14 (13)C29—C30—C31—C32179.9 (4)
C39—Fe3—Fe4—S477.57 (13)C29—C30—C31—C360.1 (6)
C37—Fe3—Fe4—S460.2 (3)C30—C31—C32—C33179.6 (4)
S3—Fe3—Fe4—S4101.46 (5)C36—C31—C32—C330.6 (6)
C4—Fe2—S1—C22138.18 (19)C31—C32—C33—C341.2 (7)
C5—Fe2—S1—C22132.7 (3)C32—C33—C34—C351.9 (7)
C6—Fe2—S1—C2241.11 (17)C33—C34—C35—C360.6 (7)
S2—Fe2—S1—C2254.99 (13)C24—C23—C36—C35177.6 (3)
Fe1—Fe2—S1—C22110.85 (13)C22—C23—C36—C350.1 (5)
C4—Fe2—S1—Fe1110.97 (14)C24—C23—C36—C312.2 (5)
C5—Fe2—S1—Fe121.8 (3)C22—C23—C36—C31179.7 (3)
C6—Fe2—S1—Fe1151.96 (12)C34—C35—C36—C23179.0 (4)
S2—Fe2—S1—Fe155.86 (4)C34—C35—C36—C311.1 (6)
C2—Fe1—S1—C22153.35 (16)C30—C31—C36—C231.3 (5)
C1—Fe1—S1—C2253.80 (17)C32—C31—C36—C23178.4 (3)
C3—Fe1—S1—C22118.3 (3)C30—C31—C36—C35178.5 (3)
S2—Fe1—S1—C2247.33 (12)C32—C31—C36—C351.7 (5)
Fe2—Fe1—S1—C22103.56 (12)C38—Fe3—C37—O7107 (7)
C2—Fe1—S1—Fe2103.09 (12)C39—Fe3—C37—O7161 (7)
C1—Fe1—S1—Fe2157.37 (12)S3—Fe3—C37—O711 (7)
C3—Fe1—S1—Fe214.8 (3)S4—Fe3—C37—O770 (7)
S2—Fe1—S1—Fe256.23 (4)Fe4—Fe3—C37—O722 (7)
C2—Fe1—S2—C7109.4 (3)C39—Fe3—C38—O844 (7)
C1—Fe1—S2—C789.98 (18)C37—Fe3—C38—O8144 (7)
C3—Fe1—S2—C78.38 (18)S3—Fe3—C38—O8118 (7)
S1—Fe1—S2—C7166.51 (14)S4—Fe3—C38—O842 (7)
Fe2—Fe1—S2—C7110.22 (14)Fe4—Fe3—C38—O862 (7)
C2—Fe1—S2—Fe20.8 (3)C38—Fe3—C39—O912 (21)
C1—Fe1—S2—Fe2159.81 (13)C37—Fe3—C39—O989 (21)
C3—Fe1—S2—Fe2101.84 (12)S3—Fe3—C39—O9116 (21)
S1—Fe1—S2—Fe256.29 (4)S4—Fe3—C39—O9168 (100)
C4—Fe2—S2—C7116.2 (5)Fe4—Fe3—C39—O9113 (21)
C5—Fe2—S2—C712.07 (17)C41—Fe4—C40—O1071 (13)
C6—Fe2—S2—C789.95 (17)C42—Fe4—C40—O10171 (100)
S1—Fe2—S2—C7165.22 (13)S3—Fe4—C40—O1084 (13)
Fe1—Fe2—S2—C7108.85 (13)S4—Fe4—C40—O1013 (14)
C4—Fe2—S2—Fe17.4 (5)Fe3—Fe4—C40—O1028 (13)
C5—Fe2—S2—Fe196.79 (12)C40—Fe4—C41—O1163 (12)
C6—Fe2—S2—Fe1161.19 (12)C42—Fe4—C41—O11162 (12)
S1—Fe2—S2—Fe156.36 (4)S3—Fe4—C41—O1137 (13)
C40—Fe4—S3—C586.6 (2)S4—Fe4—C41—O1193 (12)
C41—Fe4—S3—C58106.9 (3)Fe3—Fe4—C41—O1138 (12)
C42—Fe4—S3—C5893.1 (2)C40—Fe4—C42—O1244 (11)
S4—Fe4—S3—C58163.79 (15)C41—Fe4—C42—O1249 (11)
Fe3—Fe4—S3—C58107.99 (15)S3—Fe4—C42—O12139 (11)
C40—Fe4—S3—Fe3101.35 (15)S4—Fe4—C42—O12138 (11)
C41—Fe4—S3—Fe31.1 (3)Fe3—Fe4—C42—O12180 (100)
C42—Fe4—S3—Fe3158.86 (15)Fe3—S4—C43—C44164.5 (2)
S4—Fe4—S3—Fe355.80 (4)Fe4—S4—C43—C4490.8 (3)
C38—Fe3—S3—C5811.74 (19)S4—C43—C44—C57105.8 (3)
C39—Fe3—S3—C58114.4 (4)S4—C43—C44—C4577.4 (4)
C37—Fe3—S3—C5890.60 (19)C57—C44—C45—C46179.9 (3)
S4—Fe3—S3—C58167.60 (14)C43—C44—C45—C463.1 (5)
Fe4—Fe3—S3—C58111.38 (14)C57—C44—C45—C501.3 (5)
C38—Fe3—S3—Fe499.64 (14)C43—C44—C45—C50175.5 (3)
C39—Fe3—S3—Fe43.0 (4)C44—C45—C46—C47177.5 (4)
C37—Fe3—S3—Fe4158.02 (13)C50—C45—C46—C471.2 (6)
S4—Fe3—S3—Fe456.22 (4)C45—C46—C47—C480.4 (7)
C38—Fe3—S4—C43136.1 (3)C46—C47—C48—C491.7 (7)
C39—Fe3—S4—C43137.85 (19)C47—C48—C49—C501.3 (7)
C37—Fe3—S4—C4337.8 (2)C48—C49—C50—C51178.4 (4)
S3—Fe3—S4—C4356.59 (14)C48—C49—C50—C450.3 (6)
Fe4—Fe3—S4—C43112.16 (14)C46—C45—C50—C51179.7 (3)
C38—Fe3—S4—Fe424.0 (3)C44—C45—C50—C511.0 (5)
C39—Fe3—S4—Fe4109.99 (13)C46—C45—C50—C491.5 (5)
C37—Fe3—S4—Fe4149.92 (15)C44—C45—C50—C49177.2 (3)
S3—Fe3—S4—Fe455.57 (3)C49—C50—C51—C52177.1 (4)
C40—Fe4—S4—C43119.4 (3)C45—C50—C51—C521.0 (6)
C41—Fe4—S4—C43155.19 (17)C50—C51—C52—C53178.1 (4)
C42—Fe4—S4—C4356.75 (19)C50—C51—C52—C571.2 (6)
S3—Fe4—S4—C4345.53 (13)C51—C52—C53—C54179.9 (5)
Fe3—Fe4—S4—C43101.36 (13)C57—C52—C53—C540.8 (8)
C40—Fe4—S4—Fe318.0 (3)C52—C53—C54—C551.0 (10)
C41—Fe4—S4—Fe3103.46 (12)C53—C54—C55—C560.6 (9)
C42—Fe4—S4—Fe3158.10 (14)C54—C55—C56—C570.0 (7)
S3—Fe4—S4—Fe355.82 (4)C45—C44—C57—C56179.5 (3)
C2—Fe1—C1—O162 (8)C43—C44—C57—C562.7 (5)
C3—Fe1—C1—O132 (8)C45—C44—C57—C521.5 (5)
S2—Fe1—C1—O1126 (8)C43—C44—C57—C52175.2 (3)
S1—Fe1—C1—O1151 (8)C55—C56—C57—C44178.2 (4)
Fe2—Fe1—C1—O1165 (8)C55—C56—C57—C520.2 (6)
C1—Fe1—C2—O2169 (10)C51—C52—C57—C441.4 (6)
C3—Fe1—C2—O292 (10)C53—C52—C57—C44177.9 (4)
S2—Fe1—C2—O28 (11)C51—C52—C57—C56179.5 (4)
S1—Fe1—C2—O264 (10)C53—C52—C57—C560.2 (6)
Fe2—Fe1—C2—O29 (10)Fe4—S3—C58—C59134.7 (3)
C2—Fe1—C3—O3113 (7)Fe3—S3—C58—C59148.2 (3)
C1—Fe1—C3—O3146 (7)S3—C58—C59—C6092.3 (4)
S2—Fe1—C3—O343 (7)S3—C58—C59—C7284.7 (4)
S1—Fe1—C3—O326 (8)C72—C59—C60—C61173.5 (4)
Fe2—Fe1—C3—O313 (8)C58—C59—C60—C613.4 (7)
C5—Fe2—C4—O498 (14)C72—C59—C60—C655.2 (6)
C6—Fe2—C4—O43 (14)C58—C59—C60—C65177.8 (4)
S2—Fe2—C4—O4157 (13)C59—C60—C61—C62179.9 (5)
S1—Fe2—C4—O4109 (14)C65—C60—C61—C621.3 (8)
Fe1—Fe2—C4—O4163 (14)C60—C61—C62—C630.6 (12)
C4—Fe2—C5—O5108 (11)C61—C62—C63—C641.0 (18)
C6—Fe2—C5—O5155 (11)C62—C63—C64—C652 (2)
S2—Fe2—C5—O555 (11)C59—C60—C65—C660.3 (8)
S1—Fe2—C5—O519 (12)C61—C60—C65—C66178.6 (5)
Fe1—Fe2—C5—O51 (11)C59—C60—C65—C64178.9 (6)
C4—Fe2—C6—O6122 (26)C61—C60—C65—C642.2 (8)
C5—Fe2—C6—O630 (26)C63—C64—C65—C66178.2 (11)
S2—Fe2—C6—O666 (26)C63—C64—C65—C602.7 (15)
S1—Fe2—C6—O6147 (26)C60—C65—C66—C674.1 (10)
Fe1—Fe2—C6—O697 (26)C64—C65—C66—C67176.8 (7)
Fe1—S2—C7—C8160.2 (2)C65—C66—C67—C68174.6 (6)
Fe2—S2—C7—C8122.8 (2)C65—C66—C67—C723.3 (9)
S2—C7—C8—C2194.4 (3)C66—C67—C68—C69177.5 (9)
S2—C7—C8—C984.5 (3)C72—C67—C68—C690.5 (12)
C21—C8—C9—C10176.9 (3)C67—C68—C69—C700.2 (16)
C7—C8—C9—C102.1 (5)C68—C69—C70—C711.3 (13)
C21—C8—C9—C143.1 (5)C69—C70—C71—C721.6 (8)
C7—C8—C9—C14178.0 (3)C70—C71—C72—C59178.8 (4)
C8—C9—C10—C11178.1 (4)C70—C71—C72—C670.9 (6)
C14—C9—C10—C111.8 (5)C60—C59—C72—C71173.7 (4)
C9—C10—C11—C120.4 (6)C58—C59—C72—C713.3 (6)
C10—C11—C12—C132.0 (7)C60—C59—C72—C676.0 (6)
C11—C12—C13—C142.8 (7)C58—C59—C72—C67177.0 (3)
C12—C13—C14—C15177.9 (4)C66—C67—C72—C71177.9 (5)
C12—C13—C14—C91.3 (6)C68—C67—C72—C710.2 (7)
C8—C9—C14—C150.3 (5)C66—C67—C72—C591.8 (7)
C10—C9—C14—C15179.8 (3)C68—C67—C72—C59179.8 (5)

Experimental details

Crystal data
Chemical formula[Fe2(C30H22S2)(CO)6]
Mr726.36
Crystal system, space groupTriclinic, P1
Temperature (K)273
a, b, c (Å)11.471 (4), 16.990 (6), 17.698 (6)
α, β, γ (°)70.218 (4), 88.973 (4), 86.239 (5)
V3)3239 (2)
Z4
Radiation typeMo Kα
µ (mm1)1.07
Crystal size (mm)0.45 × 0.29 × 0.10
Data collection
DiffractometerBruker APEXII CCD area-detector
Absorption correctionMulti-scan
(SADABS; Bruker, 1997)
Tmin, Tmax0.645, 0.904
No. of measured, independent and
observed [I > 2σ(I)] reflections
16289, 11208, 7705
Rint0.024
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.045, 0.102, 1.01
No. of reflections11208
No. of parameters829
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.34, 0.27

Computer programs: APEX2 (Bruker, 2005), SMART (Bruker, 1997), SAINT-Plus (Bruker, 2001), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1997), SHELXTL.

Selected geometric parameters (Å, º) top
Fe1—C21.794 (4)Fe3—C381.783 (4)
Fe1—C11.795 (4)Fe3—C391.784 (4)
Fe1—C31.796 (4)Fe3—C371.802 (5)
Fe1—S22.2517 (11)Fe3—S32.2560 (12)
Fe1—S12.2745 (12)Fe3—S42.2659 (11)
Fe1—Fe22.5148 (9)Fe3—Fe42.5092 (9)
Fe2—C41.781 (4)Fe4—C401.777 (5)
Fe2—C51.788 (4)Fe4—C411.788 (4)
Fe2—C61.805 (4)Fe4—C421.804 (4)
Fe2—S22.2634 (11)Fe4—S32.2502 (12)
Fe2—S12.2743 (11)Fe4—S42.2780 (13)
C1—Fe1—Fe2152.62 (12)Fe2—S1—Fe167.13 (3)
C6—Fe2—Fe1149.27 (12)Fe1—S2—Fe267.69 (3)
C37—Fe3—Fe4145.68 (13)Fe4—S3—Fe367.67 (3)
C42—Fe4—Fe3152.71 (13)Fe3—S4—Fe467.04 (3)
 

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