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The structures of the three title monosubstituted ferrocenes, namely 1-chloro­ferrocene, [Fe(C5H5)(C5H4Cl)], (I), 1-bromo­ferrocene, [Fe(C5H5)(C5H4Br)], (II), and 1-iodo­ferrocene, [Fe(C5H5)(C5H4I)], (III), were determined at 100 K. The chloro- and bromo­ferrocenes are isomorphous crystals. The new triclinic polymorph [space group P\overline{1}, Z = 4, T = 100 K, V = 943.8 (4) Å3] of iodo­ferrocene, (III), and the previously reported monoclinic polymorph of (III) [Laus, Wurst & Schottenberger (2005). Z. Kristallogr. New Cryst. Struct. 220, 229-230; space group Pc, Z = 4, T = 100 K, V = 924.9 Å3] were obtained by crystallization from ethanolic solutions at 253 and 303 K, respectively. All four phases contain two independent mol­ecules in the unit cell. The relative orientations of the cyclo­penta­dienyl (Cp) rings are eclipsed and staggered in the independent mol­ecules of (I) and (II), while (III) demonstrates only an eclipsed conformation. The triclinic and monoclinic polymorphs of (III) contain nonbonded inter­molecular I...I contacts, causing different packing modes. In the triclinic form of (III), the mol­ecules are arranged in zigzag tetra­mers, while in the monoclinic form the mol­ecules are arranged in zigzag chains along the a axis. Crystallographic data for (III), along with the computed lattice energies of the two polymorphs, suggest that the monoclinic form is more stable.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270109034763/sf3110sup1.cif
Contains datablocks global, I, II, III, IV

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270109034763/sf3110Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270109034763/sf3110IIsup3.hkl
Contains datablock II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270109034763/sf3110IIIsup4.hkl
Contains datablock III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270109034763/sf3110IVsup5.hkl
Contains datablock IV

CCDC references: 760058; 760059; 760060; 760061

Comment top

Once ferrocene had been synthesized, numerous applications were found for the compound and its derivatives. Many ferrocene-based materials were used in the development of bioorganometallic chemistry (Staveren & Metzler-Nolte, 2004), catalysis (Togni & Hayashi, 1995), dendrimers (Astruc et al., 2008), nonlinear optical materials (Kinnibrugh et al., 2009), anticancer agents (Jaouen, 2008) etc. For example, ferroquine has been perceived to be extremely active against a chloroquine-resistant strain CQ(–) of Plasmodium falciparum (Dubar et al., 2008). In this work, we report the first structural study of the title monohalogen-substituted ferrocenes, (I), (II) and (III), and a triclinic form of (III). It is surprising that the elucidation of the structures of the substituted ferrocenes presented here had not been carried out before, although this is probably due to experimental difficulties related to their low melting points. All four title compounds contain two crystallographically independent molecules, A and B, in the unit cell.

Disorder of the Cp rings in ferrocene is a well known phenomenon (Seiler & Dunitz, 1979). Previous workers have found a dynamic type of disorder for the metallocenes Cp2Co and Cp2V (Antipin et al., 1993; Antipin & Boese, 1996). Usually, the ligands in monosubstituted ferrocenes do not show disorder, due to higher rotational barriers compared with unsubstituted Cp rings (Sato, Iwai et al., 1984). Nevertheless, we found that compound (I) has disordered Cp rings for molecule B with equal occupancies over the two positions at 100 K. A disorder model for the C5H5 and C5H4Cl rings of molecule B was proposed, with the two orientations of each ring differing by a rotation in the ring plane of about 20 and 16°, respectively.

The mean values of the Fe—C, C—C, C—X (X = Cl, Br or I) and Fe···Cg (Cg is a ring centroid) bond lengths, and the η5-C5H4X/η5-C5H5 angles, for molecules (I), (II) and (III) are presented in Table 1. The Fe—C and Fe···Cg distances to the substituted η5-C5H4X ring are slightly shorter than those for the η5-C5H5 ring, which is attributed to the substituent in the η5-C5H4X ring. The shortening of these distances in (I)–(III) is statistically not significant but this trend was observed for all other monosubstituted ferrocenes, whether the substituent is an electron-donating or electron-withdrawing group (Kaluski & Struchkov, 1966; Sato, Iwai et al., 1984; Sato, Katada et al., 1984; Drouin et al., 1997; Foucher et al., 1999; Lin et al., 1998; Alley & Henderson, 2001; Hnetinka et al., 2004; Nemykin et al., 2007; Gasser et al., 2007).

The rings of (I) are eclipsed in molecule A, with torsion angle C1A(Cl)···Cg1···Cg2···C6A = -2.90 (11)°. Molecule B exists in four different conformations. The Cp rings of compound (II) are eclipsed in molecule A and staggered for molecule B; the torsion angles C1A(Br1A)···Cg1···Cg2···C6A and C1B(Br1B)···Cg3···Cg4···C6B are -2.6 (11) and -29.2 (11)°, respectively. The rings of compound (III) are in an eclipsed conformation in both independent molecules; the torsion angles C1A(I1A)···Cg1···Cg2···C6A and C1B(I1B)···Cg3···Cg4···C6B are -2.2 (11) and -1.9 (11)°, respectively. The η5-C5H4X and η5-C5H5 rings are almost parallel in the molecules of (I), (II) and (III) (Table 1).

Crystals of (I) and (II) obtained from ethanol solutions are monoclinic and isostructural. In these crystal structures, four molecules form tetramers via intermolecular C—H···X (X = Cl or Br) hydrogen bonds between the C—H groups of molecules with eclipsed conformations and the X atoms of molecules with staggered conformations, and also C—H···X hydrogen bonds between molecules with eclipsed conformations (Fig. 4; Table 2). These tetramers are, in turn, linked to each other by weak C—H···π interactions along the a axis.

The new triclinic polymorph of (III) [space group P1, Z = 4, T = 100 K, V = 943.8 (4) Å3] and the previously reported monoclinic polymorph of (III) (space group Pc, Z = 4, T = 100 K, V = 924.9 Å3; Laus et al., 2005 ?) were obtained upon crystallization of ethanol solutions at 253 and 303 K, respectively. Crystals of another previously reported monoclinic polymorph (space group Pc, Z = 4, T = 228 K, V = 953.7 Å3) were grown by vacuum sublimation (Laus et al., 2005). Since this previously reported structure was studied at 228 K, we obtained X-ray diffraction data for both polymorphs of (III) at 100 K and their comparison is based on these data. Both forms contain two crystallographically independent molecules, A and B. The bond lengths and angles in both polymorphs are very similar. The molecular conformations are eclipsed for the triclinic polymorph of (III), and deviate slightly from an eclipsed conformation in the monoclinic polymorph of (III); the torsion angles C1A(I1A)···Cg1···Cg2···C6A and C1B(I1B)···Cg3···Cg4···C6B are -4.8 (11) and 7.0 (11)°, respectively.

Both triclinic and monoclinic polymorphs of (III) contain short non-bonded intermolecular I···I contacts but have different molecular packing modes. The two pairs of independent molecules A and B in triclinic (III) form zigzag tetramers via I···I contacts [I1A···I1B = 4.129 (1) Å and C1A—I1A···I1B = 150.78 (10)°; I1B··· I1B#(1 - x, 2 - y, 1 - z) = 4.123 (1) Å, C1B—I1B···I1B# = 136.71 (9)° and I1A—I1B··· I1B# = 71.07 (10)°] (Figs. 5 and 6). These I···I contacts are longer than the sum of spherical van der Waals radii proposed by Bondi (3.96 Å; Bondi, 1964; Rowland & Taylor, 1996) but shorter than the sum of spheroidal van der Waals radii for I (4.26 Å; Nyburg & Faerman, 1985). The I atoms of molecules B demonstrate fork-type I···I interactions, while the I atoms of molecules A possess only one I···I contact. All four I···I contacts form an almost planar zigzag tetramer.

Molecules in the monoclinic form of (III) are arranged in chains along the a axis connected by zigzag I···I contacts [I1A···I1B(x, y, z) = 4.183 (1) Å and C1A—I1A···I1B = 155.3 (8)°; I1B··· I1A#(-1 + x, y, z) = 3.913 (1) Å, C1B—I1B···I1A# = 93.7 (1)° and I1A—I1B···I1A# = 101.9 (1)°] (Figs. 7 and 8). The I···I contacts between independent molecules A and B are shorter than the sum of the van der Waals radii proposed by Bondi, while the I···I contacts which connect pairs of molecules B and A# (Fig. 7) are somewhat longer than the sum of van der Waals radii proposed for spherical and somewhat shorter than for spheroidal I atoms. The lengths of the I···I contacts vary for the monoclinic polymorph from those of the triclinic by ca +0.05/-0.2 Å, while the angles differ significantly.

The tetramers in triclinic (III) and the zigzag chains in monoclinic (III) are linked to each other by weak C—H···π interactions (Table 3). The intermolecular C—H···π(C5H5) contacts for the monoclinic polymorph of (III) are approximately the same as for the triclinic polymorph. In the case of the monoclinic polymorph of (III), there are C—H···I hydrogen bonds between neighbouring molecules in the zigzag chains (Table 2), while the I atoms of the triclinic polymorph of (III) do not participate in hydrogen bonding.

We evaluated the crystal energies of the two polymorphs of (III) using the Cerius2 program (Molecular Simulations, 1999). Crystal energies were calculated using the Dreiding force field (Mayo et al., 1990). The initial crystal energies were -16.8 and -18.4 kcal mol-1 (1 kcal mol-1 = 4.184 kJ mol-1) and the energies after minimization were -17.9 and -18.9 kcal mol-1 for the triclinic and monoclinic polymorphs, respectively. These results, along with data on the densities of the polymorphs and their unit-cell volumes, lead us to suggest that the monoclinic noncentrosymmetric polymorph is more stable than the triclinic one.

Experimental top

Compounds (I), (II) and (III) were prepared according to standard literature procedures (Fish & Rosenblum, 1965; Perevalova, 1972). Slow evaporation of ethanol solutions produced yellow crystals [Brown and orange also given in CIF data - please clarify]. The triclinic and monoclinic polymorphs of (III) were obtained upon crystallization of ethanol solutions at 253 K and 303 K, respectively. During crystal selection on the stage of a polarizing microscope, crystals of (I) and (II) melted fast due to their low melting points and the heat produced by the microscope lamp. To avoid this problem we used a microscope cooling stage (INSTEC) for crystal selection.

Refinement top

All H atoms were positioned geometrically, with C—H = 1.00 Å, and refined in riding mode, with Uiso(H) = 1.2Ueq(C). The crystals of (I) were found to be twinned. The structure of (I) was refined by the method of Pratt et al. (1971) and Jameson (1982), with a TWIN matrix defined as (1 0 0, 0 - 1 0, 0 0 - 1), which is the default for a monoclinic twinning type with β close to 90°. A disorder model for the C5H5 and C5H4Cl rings was found with two orientations of the rings with equal occupancies for the two positions, differing by rotations in the ring plane of about 20 and 16°, respectively. The C atoms of the disordered C5H5 and C5H4Cl rings of molecule B [of (I)?] were fixed in their respective planes. The distances between C atoms were fixed in a pentagon fashion at 1.425 (1) and 2.300 (1) Å. The 33 reflections which did not agree with the ideal model of the disordered molecule were omitted from the refinement.

Computing details top

For all compounds, data collection: APEX2 (Bruker, 2005); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2001). Program(s) used to solve structure: SHELXTL (Sheldrick, 2008) for (I), (III), (IV); SHELXTL (Sheldrick, 2001) for (II). Program(s) used to refine structure: SHELXTL (Sheldrick, 2008) for (I), (III), (IV); SHELXTL (Sheldrick, 2001) for (II). Molecular graphics: SHELXTL (Sheldrick, 2008) for (I), (III), (IV); SHELXTL (Sheldrick, 2001) for (II). Software used to prepare material for publication: SHELXTL (Sheldrick, 2008) for (I), (III), (IV); SHELXTL (Sheldrick, 2001) for (II).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
Fig. 1. The two independent molecules of (I), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level and H atoms are shown as small spheres of arbitrary radii. The second component of molecule B has been omitted for clarity.

Fig. 2. The two independent molecules of (II), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level and H atoms are shown as small spheres of arbitrary radii.

Fig. 3. The two independent molecules of (III), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level and H atoms are shown as small spheres of arbitrary radii.

Fig. 4. A view of the tetramer in the structure of (II). Atoms labelled with a hash symbol (#) are at the symmetry position (1 - x, 1 - y, 1 - z).

Fig. 5. A view of the tetramer in the structure of triclinic (III). Dashed lines indicate the I···I contacts. Atoms labelled with a hash symbol (#) are at the symmetry position (1 - x, 2 - y, 1 - z).

Fig. 6. A packing diagram for the triclinic polymorph of (III), viewed along the crystallographic c axis. Dashed lines indicate the I···I contacts.

Fig. 7. A view of the zigzag chain for monoclinic (III). Dashed lines indicate the I···I contacts and C—H···I hydrogen bonds. Atoms labelled with a hash symbol (#) are at the symmetry position (-1 + x, y, z).

Fig. 8. A packing diagram for the monoclinic polymorph of (III), viewed along the crystallographic a axis. Dashed lines indicate the I···I contacts and C—H···I hydrogen bonds.
(I) 1-chloroferrocene top
Crystal data top
[Fe(C5H5)(C5H4Cl)]F(000) = 896
Mr = 220.47Dx = 1.688 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 3807 reflections
a = 7.5068 (16) Åθ = 3.3–28.3°
b = 11.303 (3) ŵ = 1.98 mm1
c = 20.444 (4) ÅT = 100 K
β = 90.041 (5)°Plate, yellow
V = 1734.6 (7) Å30.16 × 0.10 × 0.04 mm
Z = 8
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
4596 independent reflections
Radiation source: fine-focus sealed tube3666 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.056
ϕ and ω scansθmax = 29.0°, θmin = 1.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 1010
Tmin = 0.743, Tmax = 0.925k = 1515
18849 measured reflectionsl = 2727
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)] = 0.047Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.114H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.055P)2 + 1.7P]
where P = (Fo2 + 2Fc2)/3
4596 reflections(Δ/σ)max < 0.001
221 parametersΔρmax = 0.74 e Å3
48 restraintsΔρmin = 0.40 e Å3
Crystal data top
[Fe(C5H5)(C5H4Cl)]V = 1734.6 (7) Å3
Mr = 220.47Z = 8
Monoclinic, P21/cMo Kα radiation
a = 7.5068 (16) ŵ = 1.98 mm1
b = 11.303 (3) ÅT = 100 K
c = 20.444 (4) Å0.16 × 0.10 × 0.04 mm
β = 90.041 (5)°
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
4596 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
3666 reflections with I > 2σ(I)
Tmin = 0.743, Tmax = 0.925Rint = 0.056
18849 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04748 restraints
wR(F2) = 0.114H-atom parameters constrained
S = 1.00Δρmax = 0.74 e Å3
4596 reflectionsΔρmin = 0.40 e Å3
221 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*/UeqOcc. (<1)
Fe1A0.48471 (7)0.21435 (5)0.43059 (2)0.02568 (15)
Cl1A0.80205 (15)0.42551 (13)0.43171 (6)0.0461 (3)
C1A0.7076 (6)0.2976 (4)0.4004 (2)0.0340 (10)
C2A0.7497 (5)0.1810 (5)0.41896 (19)0.0350 (11)
H2AA0.83520.15680.45400.042*
C3A0.6473 (5)0.1036 (5)0.37826 (18)0.0352 (11)
H3AA0.64710.01520.38010.042*
C4A0.5433 (6)0.1755 (5)0.33524 (19)0.0385 (11)
H4AA0.45650.14540.30200.046*
C5A0.5788 (6)0.2953 (5)0.34824 (19)0.0368 (12)
H5AA0.52540.36520.32550.044*
C6A0.3917 (6)0.3029 (4)0.5112 (2)0.0306 (9)
H6AA0.44780.37340.53240.037*
C7A0.2616 (5)0.3046 (4)0.4598 (2)0.0324 (10)
H7AA0.21160.37700.43850.039*
C8A0.2187 (5)0.1872 (5)0.44390 (18)0.0298 (10)
H8AA0.13230.16170.40940.036*
C9A0.3196 (5)0.1102 (4)0.48515 (18)0.0286 (9)
H9AA0.31580.02170.48510.034*
C10A0.4260 (5)0.1827 (4)0.52632 (17)0.0272 (9)
H10A0.51180.15370.56010.033*
Fe1B0.01308 (7)0.77736 (6)0.31630 (2)0.02619 (15)
Cl1B0.2925 (6)0.5710 (5)0.3687 (2)0.0427 (9)0.50
C1B0.2133 (9)0.7126 (4)0.3700 (3)0.0248 (13)0.50
C2B0.2817 (9)0.8018 (6)0.3279 (3)0.0248 (13)0.50
H2BA0.37460.79050.29340.030*0.50
C3B0.1942 (10)0.9100 (5)0.3433 (3)0.0248 (13)0.50
H3BA0.21170.98730.32050.030*0.50
C4B0.0718 (8)0.8875 (6)0.3949 (3)0.0248 (13)0.50
H4BA0.01070.94660.41510.030*0.50
C5B0.0836 (9)0.7655 (6)0.4114 (3)0.0248 (13)0.50
H5BA0.01470.72450.44660.030*0.50
C6B0.1225 (9)0.6354 (4)0.2765 (3)0.0281 (12)0.50
H6BA0.10480.55030.28810.034*0.50
C7B0.0293 (8)0.6986 (6)0.2270 (3)0.0281 (12)0.50
H7BA0.06460.66550.19750.034*0.50
C8B0.0933 (9)0.8170 (5)0.2267 (3)0.0281 (12)0.50
H8BA0.05290.88170.19690.034*0.50
C9B0.2260 (9)0.8271 (5)0.2761 (3)0.0281 (12)0.50
H9BA0.29480.90010.28710.034*0.50
C10B0.2440 (8)0.7148 (7)0.3068 (3)0.0281 (12)0.50
H10B0.32700.69520.34350.034*0.50
Cl1'0.3356 (7)0.5760 (5)0.3445 (2)0.0517 (11)0.50
C1B'0.2408 (9)0.7118 (5)0.3577 (4)0.0283 (14)0.50
C2B'0.2726 (9)0.8218 (7)0.3259 (3)0.0283 (14)0.50
H2BB0.35840.83580.28940.034*0.50
C3B'0.1616 (11)0.9085 (4)0.3557 (4)0.0283 (14)0.50
H3BB0.15580.99410.34370.034*0.50
C4B'0.0614 (9)0.8521 (7)0.4058 (3)0.0283 (14)0.50
H4BB0.02900.89080.43460.034*0.50
C5B'0.1103 (9)0.7305 (6)0.4070 (3)0.0283 (14)0.50
H5BB0.05940.66860.43660.034*0.50
C6B'0.0464 (8)0.6767 (5)0.2370 (3)0.0293 (13)0.50
H6BB0.03430.61770.21580.035*0.50
C7B'0.0624 (9)0.7982 (6)0.2200 (3)0.0293 (13)0.50
H7BB0.00720.84020.18530.035*0.50
C8B'0.1911 (10)0.8503 (5)0.2621 (3)0.0293 (13)0.50
H8BB0.22790.93540.26230.035*0.50
C9B'0.2547 (8)0.7610 (7)0.3052 (3)0.0293 (13)0.50
H9BB0.34600.77180.34020.035*0.50
C10'0.1652 (10)0.6537 (5)0.2897 (3)0.0293 (13)0.50
H10C0.18400.57550.31150.035*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe1A0.0131 (2)0.0521 (4)0.0119 (2)0.0055 (2)0.0012 (2)0.0000 (2)
Cl1A0.0298 (5)0.0710 (9)0.0376 (6)0.0096 (5)0.0032 (5)0.0001 (6)
C1A0.0173 (18)0.065 (3)0.0196 (18)0.001 (2)0.0023 (15)0.0012 (19)
C2A0.0144 (18)0.074 (3)0.0167 (18)0.0061 (19)0.0020 (15)0.007 (2)
C3A0.020 (2)0.071 (3)0.0142 (17)0.012 (2)0.0059 (14)0.0050 (19)
C4A0.023 (2)0.079 (3)0.0137 (16)0.003 (2)0.0039 (15)0.0020 (19)
C5A0.0204 (19)0.074 (4)0.0159 (18)0.003 (2)0.0040 (15)0.008 (2)
C6A0.028 (2)0.039 (3)0.025 (2)0.0049 (18)0.0108 (16)0.0031 (17)
C7A0.0176 (19)0.052 (3)0.028 (2)0.0143 (18)0.0101 (16)0.0105 (18)
C8A0.0149 (18)0.056 (3)0.0184 (19)0.0094 (16)0.0006 (15)0.0044 (17)
C9A0.0223 (19)0.045 (3)0.0183 (17)0.0041 (17)0.0025 (15)0.0004 (17)
C10A0.0230 (19)0.047 (3)0.0112 (16)0.0061 (17)0.0037 (13)0.0026 (16)
Fe1B0.0134 (2)0.0541 (4)0.0110 (2)0.0007 (3)0.0024 (2)0.0030 (2)
Cl1B0.038 (2)0.0409 (16)0.049 (2)0.0021 (15)0.0146 (16)0.0017 (18)
C1B0.016 (2)0.044 (3)0.0147 (19)0.0001 (17)0.0023 (16)0.0030 (16)
C2B0.016 (2)0.044 (3)0.0147 (19)0.0001 (17)0.0023 (16)0.0030 (16)
C3B0.016 (2)0.044 (3)0.0147 (19)0.0001 (17)0.0023 (16)0.0030 (16)
C4B0.016 (2)0.044 (3)0.0147 (19)0.0001 (17)0.0023 (16)0.0030 (16)
C5B0.016 (2)0.044 (3)0.0147 (19)0.0001 (17)0.0023 (16)0.0030 (16)
C6B0.017 (2)0.050 (3)0.0176 (19)0.0020 (17)0.0019 (16)0.0040 (16)
C7B0.017 (2)0.050 (3)0.0176 (19)0.0020 (17)0.0019 (16)0.0040 (16)
C8B0.017 (2)0.050 (3)0.0176 (19)0.0020 (17)0.0019 (16)0.0040 (16)
C9B0.017 (2)0.050 (3)0.0176 (19)0.0020 (17)0.0019 (16)0.0040 (16)
C10B0.017 (2)0.050 (3)0.0176 (19)0.0020 (17)0.0019 (16)0.0040 (16)
Cl1'0.045 (3)0.047 (2)0.063 (3)0.0068 (18)0.0206 (19)0.010 (2)
C1B'0.021 (2)0.045 (3)0.020 (2)0.0010 (18)0.0071 (17)0.0022 (17)
C2B'0.021 (2)0.045 (3)0.020 (2)0.0010 (18)0.0071 (17)0.0022 (17)
C3B'0.021 (2)0.045 (3)0.020 (2)0.0010 (18)0.0071 (17)0.0022 (17)
C4B'0.021 (2)0.045 (3)0.020 (2)0.0010 (18)0.0071 (17)0.0022 (17)
C5B'0.021 (2)0.045 (3)0.020 (2)0.0010 (18)0.0071 (17)0.0022 (17)
C6B'0.019 (2)0.051 (3)0.018 (2)0.0019 (17)0.0035 (16)0.0050 (17)
C7B'0.019 (2)0.051 (3)0.018 (2)0.0019 (17)0.0035 (16)0.0050 (17)
C8B'0.019 (2)0.051 (3)0.018 (2)0.0019 (17)0.0035 (16)0.0050 (17)
C9B'0.019 (2)0.051 (3)0.018 (2)0.0019 (17)0.0035 (16)0.0050 (17)
C10'0.019 (2)0.051 (3)0.018 (2)0.0019 (17)0.0035 (16)0.0050 (17)
Geometric parameters (Å, º) top
Fe1A—C1A2.017 (4)Fe1B—C9B2.052 (6)
Fe1A—C10A2.038 (4)Cl1B—C1B1.708 (7)
Fe1A—C2A2.039 (4)C1B—C2B1.422 (9)
Fe1A—C8A2.039 (4)C1B—C5B1.422 (9)
Fe1A—C9A2.042 (4)C2B—C3B1.424 (9)
Fe1A—C5A2.042 (4)C2B—H2BA1.0000
Fe1A—C4A2.046 (4)C3B—C4B1.422 (9)
Fe1A—C3A2.050 (4)C3B—H3BA1.0000
Fe1A—C7A2.051 (4)C4B—C5B1.422 (10)
Fe1A—C6A2.052 (4)C4B—H4BA1.0000
Cl1A—C1A1.732 (5)C5B—H5BA1.0000
C1A—C2A1.407 (7)C6B—C10B1.422 (9)
C1A—C5A1.440 (6)C6B—C7B1.423 (9)
C2A—C3A1.431 (6)C6B—H6BA1.0000
C2A—H2AA1.0000C7B—C8B1.422 (9)
C3A—C4A1.429 (6)C7B—H7BA1.0000
C3A—H3AA1.0000C8B—C9B1.424 (9)
C4A—C5A1.405 (7)C8B—H8BA1.0000
C4A—H4AA1.0000C9B—C10B1.423 (10)
C5A—H5AA1.0000C9B—H9BA1.0000
C6A—C10A1.417 (6)C10B—H10B1.0000
C6A—C7A1.435 (6)Cl1'—C1B'1.713 (7)
C6A—H6AA1.0000C1B'—C2B'1.423 (10)
C7A—C8A1.404 (7)C1B'—C5B'1.422 (10)
C7A—H7AA1.0000C2B'—C3B'1.424 (10)
C8A—C9A1.429 (6)C2B'—H2BB1.0000
C8A—H8AA1.0000C3B'—C4B'1.422 (10)
C9A—C10A1.421 (6)C3B'—H3BB1.0000
C9A—H9AA1.0000C4B'—C5B'1.423 (10)
C10A—H10A1.0000C4B'—H4BB1.0000
Fe1B—C1B2.000 (6)C5B'—H5BB1.0000
Fe1B—C10'2.010 (6)C6B'—C10'1.423 (9)
Fe1B—C5B2.019 (7)C6B'—C7B'1.422 (9)
Fe1B—C2B'2.021 (8)C6B'—H6BB1.0000
Fe1B—C3B'2.021 (7)C7B'—C8B'1.422 (9)
Fe1B—C6B'2.030 (7)C7B'—H7BB1.0000
Fe1B—C9B'2.031 (6)C8B'—C9B'1.423 (9)
Fe1B—C1B'2.046 (6)C8B'—H8BB1.0000
Fe1B—C4B'2.047 (7)C9B'—C10'1.422 (10)
Fe1B—C8B2.047 (7)C9B'—H9BB1.0000
Fe1B—C2B2.049 (7)C10'—H10C1.0000
C1A—Fe1A—C10A123.73 (17)C6B'—Fe1B—C8B47.4 (3)
C1A—Fe1A—C2A40.6 (2)C9B'—Fe1B—C8B62.2 (2)
C10A—Fe1A—C2A106.93 (17)C1B'—Fe1B—C8B140.8 (3)
C1A—Fe1A—C8A157.52 (19)C4B'—Fe1B—C8B141.1 (3)
C10A—Fe1A—C8A68.47 (15)C1B—Fe1B—C2B41.12 (13)
C2A—Fe1A—C8A160.7 (2)C10'—Fe1B—C2B141.3 (3)
C1A—Fe1A—C9A160.09 (17)C5B—Fe1B—C2B68.91 (14)
C10A—Fe1A—C9A40.76 (16)C2B'—Fe1B—C2B6.7 (3)
C2A—Fe1A—C9A123.36 (19)C3B'—Fe1B—C2B46.5 (3)
C8A—Fe1A—C9A40.99 (16)C6B'—Fe1B—C2B112.6 (2)
C1A—Fe1A—C5A41.55 (17)C9B'—Fe1B—C2B177.4 (3)
C10A—Fe1A—C5A160.96 (19)C1B'—Fe1B—C2B34.8 (3)
C2A—Fe1A—C5A69.43 (18)C4B'—Fe1B—C2B70.6 (3)
C8A—Fe1A—C5A121.11 (17)C8B—Fe1B—C2B117.2 (2)
C9A—Fe1A—C5A156.77 (17)C1B—Fe1B—C9B167.7 (3)
C1A—Fe1A—C4A68.30 (18)C10'—Fe1B—C9B60.0 (2)
C10A—Fe1A—C4A157.5 (2)C5B—Fe1B—C9B129.3 (3)
C2A—Fe1A—C4A68.84 (16)C2B'—Fe1B—C9B144.5 (3)
C8A—Fe1A—C4A107.81 (17)C3B'—Fe1B—C9B116.2 (2)
C9A—Fe1A—C4A121.84 (19)C6B'—Fe1B—C9B69.0 (2)
C5A—Fe1A—C4A40.2 (2)C9B'—Fe1B—C9B27.7 (2)
C1A—Fe1A—C3A68.4 (2)C1B'—Fe1B—C9B174.4 (3)
C10A—Fe1A—C3A121.55 (17)C4B'—Fe1B—C9B113.6 (2)
C2A—Fe1A—C3A40.98 (18)C8B—Fe1B—C9B40.61 (12)
C8A—Fe1A—C3A124.13 (19)C2B—Fe1B—C9B150.4 (3)
C9A—Fe1A—C3A107.14 (19)C2B—C1B—C5B108.01 (6)
C5A—Fe1A—C3A68.7 (2)C2B—C1B—Cl1B122.0 (5)
C4A—Fe1A—C3A40.84 (17)C5B—C1B—Cl1B130.0 (5)
C1A—Fe1A—C7A122.33 (19)C2B—C1B—Fe1B71.3 (3)
C10A—Fe1A—C7A68.29 (16)C5B—C1B—Fe1B70.0 (3)
C2A—Fe1A—C7A157.4 (2)Cl1B—C1B—Fe1B126.6 (4)
C8A—Fe1A—C7A40.17 (19)C1B—C2B—C3B107.99 (6)
C9A—Fe1A—C7A68.38 (18)C1B—C2B—Fe1B67.6 (3)
C5A—Fe1A—C7A107.48 (18)C3B—C2B—Fe1B71.8 (3)
C4A—Fe1A—C7A124.09 (18)C1B—C2B—H2BA126.0
C3A—Fe1A—C7A160.49 (18)C3B—C2B—H2BA126.0
C1A—Fe1A—C6A107.50 (18)Fe1B—C2B—H2BA126.0
C10A—Fe1A—C6A40.54 (17)C4B—C3B—C2B108.00 (6)
C2A—Fe1A—C6A121.10 (17)C4B—C3B—Fe1B69.4 (3)
C8A—Fe1A—C6A68.44 (18)C2B—C3B—Fe1B68.1 (3)
C9A—Fe1A—C6A68.62 (17)C4B—C3B—H3BA126.0
C5A—Fe1A—C6A124.2 (2)C2B—C3B—H3BA126.0
C4A—Fe1A—C6A160.67 (19)Fe1B—C3B—H3BA126.0
C3A—Fe1A—C6A156.98 (17)C3B—C4B—C5B108.01 (6)
C7A—Fe1A—C6A40.93 (17)C3B—C4B—Fe1B70.8 (3)
C2A—C1A—C5A109.4 (4)C5B—C4B—Fe1B67.4 (3)
C2A—C1A—Cl1A126.2 (3)C3B—C4B—H4BA126.0
C5A—C1A—Cl1A124.3 (4)C5B—C4B—H4BA126.0
C2A—C1A—Fe1A70.5 (2)Fe1B—C4B—H4BA126.0
C5A—C1A—Fe1A70.2 (2)C4B—C5B—C1B107.99 (6)
Cl1A—C1A—Fe1A128.0 (2)C4B—C5B—Fe1B72.0 (3)
C1A—C2A—C3A107.2 (4)C1B—C5B—Fe1B68.5 (3)
C1A—C2A—Fe1A68.9 (2)C4B—C5B—H5BA126.0
C3A—C2A—Fe1A69.9 (2)C1B—C5B—H5BA126.0
C1A—C2A—H2AA126.4Fe1B—C5B—H5BA126.0
C3A—C2A—H2AA126.4C10B—C6B—C7B108.00 (6)
Fe1A—C2A—H2AA126.4C10B—C6B—Fe1B69.8 (3)
C4A—C3A—C2A107.7 (5)C7B—C6B—Fe1B69.4 (3)
C4A—C3A—Fe1A69.4 (2)C10B—C6B—H6BA126.0
C2A—C3A—Fe1A69.1 (2)C7B—C6B—H6BA126.0
C4A—C3A—H3AA126.2Fe1B—C6B—H6BA126.0
C2A—C3A—H3AA126.2C8B—C7B—C6B107.99 (6)
Fe1A—C3A—H3AA126.2C8B—C7B—Fe1B69.4 (3)
C5A—C4A—C3A109.1 (4)C6B—C7B—Fe1B70.2 (3)
C5A—C4A—Fe1A69.7 (2)C8B—C7B—H7BA126.0
C3A—C4A—Fe1A69.7 (2)C6B—C7B—H7BA126.0
C5A—C4A—H4AA125.4Fe1B—C7B—H7BA126.0
C3A—C4A—H4AA125.4C9B—C8B—C7B108.01 (6)
Fe1A—C4A—H4AA125.4C9B—C8B—Fe1B69.9 (3)
C4A—C5A—C1A106.6 (4)C7B—C8B—Fe1B70.1 (3)
C4A—C5A—Fe1A70.1 (2)C9B—C8B—H8BA126.0
C1A—C5A—Fe1A68.3 (2)C7B—C8B—H8BA126.0
C4A—C5A—H5AA126.7Fe1B—C8B—H8BA126.0
C1A—C5A—H5AA126.7C8B—C9B—C10B108.00 (6)
Fe1A—C5A—H5AA126.7C8B—C9B—Fe1B69.5 (3)
C10A—C6A—C7A107.2 (4)C10B—C9B—Fe1B70.3 (3)
C10A—C6A—Fe1A69.2 (2)C8B—C9B—H9BA126.0
C7A—C6A—Fe1A69.5 (2)C10B—C9B—H9BA126.0
C10A—C6A—H6AA126.4Fe1B—C9B—H9BA126.0
C7A—C6A—H6AA126.4C6B—C10B—C9B108.00 (6)
Fe1A—C6A—H6AA126.4C6B—C10B—Fe1B70.0 (3)
C8A—C7A—C6A108.2 (4)C9B—C10B—Fe1B69.3 (3)
C8A—C7A—Fe1A69.4 (2)C6B—C10B—H10B126.0
C6A—C7A—Fe1A69.6 (2)C9B—C10B—H10B126.0
C8A—C7A—H7AA125.9Fe1B—C10B—H10B126.0
C6A—C7A—H7AA125.9C2B'—C1B'—C5B'108.01 (6)
Fe1A—C7A—H7AA125.9C2B'—C1B'—Cl1'129.9 (5)
C7A—C8A—C9A108.5 (4)C5B'—C1B'—Cl1'122.1 (5)
C7A—C8A—Fe1A70.4 (2)C2B'—C1B'—Fe1B68.6 (3)
C9A—C8A—Fe1A69.6 (2)C5B'—C1B'—Fe1B70.3 (3)
C7A—C8A—H8AA125.7Cl1'—C1B'—Fe1B127.4 (4)
C9A—C8A—H8AA125.7C1B'—C2B'—C3B'107.99 (6)
Fe1A—C8A—H8AA125.7C1B'—C2B'—Fe1B70.5 (3)
C10A—C9A—C8A107.2 (4)C3B'—C2B'—Fe1B69.4 (3)
C10A—C9A—Fe1A69.5 (2)C1B'—C2B'—H2BB126.0
C8A—C9A—Fe1A69.4 (2)C3B'—C2B'—H2BB126.0
C10A—C9A—H9AA126.4Fe1B—C2B'—H2BB126.0
C8A—C9A—H9AA126.4C4B'—C3B'—C2B'107.99 (6)
Fe1A—C9A—H9AA126.4C4B'—C3B'—Fe1B70.5 (3)
C6A—C10A—C9A108.8 (4)C2B'—C3B'—Fe1B69.4 (3)
C6A—C10A—Fe1A70.3 (2)C4B'—C3B'—H3BB126.0
C9A—C10A—Fe1A69.8 (2)C2B'—C3B'—H3BB126.0
C6A—C10A—H10A125.6Fe1B—C3B'—H3BB126.0
C9A—C10A—H10A125.6C3B'—C4B'—C5B'108.02 (6)
Fe1A—C10A—H10A125.6C3B'—C4B'—Fe1B68.6 (3)
C1B—Fe1B—C10'113.2 (2)C5B'—C4B'—Fe1B70.3 (3)
C1B—Fe1B—C5B41.45 (12)C3B'—C4B'—H4BB126.0
C10'—Fe1B—C5B112.9 (2)C5B'—C4B'—H4BB126.0
C1B—Fe1B—C2B'46.6 (3)Fe1B—C4B'—H4BB126.0
C10'—Fe1B—C2B'147.2 (3)C4B'—C5B'—C1B'107.99 (6)
C5B—Fe1B—C2B'70.8 (3)C4B'—C5B'—Fe1B69.2 (3)
C1B—Fe1B—C3B'68.6 (3)C1B'—C5B'—Fe1B69.1 (3)
C10'—Fe1B—C3B'169.9 (3)C4B'—C5B'—H5BB126.0
C5B—Fe1B—C3B'61.4 (2)C1B'—C5B'—H5BB126.0
C2B'—Fe1B—C3B'41.21 (14)Fe1B—C5B'—H5BB126.0
C1B—Fe1B—C6B'113.4 (2)C10'—C6B'—C7B'108.00 (6)
C10'—Fe1B—C6B'41.22 (12)C10'—C6B'—Fe1B68.7 (3)
C5B—Fe1B—C6B'142.1 (3)C7B'—C6B'—Fe1B70.9 (3)
C2B'—Fe1B—C6B'115.4 (3)C10'—C6B'—H6BB126.0
C3B'—Fe1B—C6B'148.2 (3)C7B'—C6B'—H6BB126.0
C1B—Fe1B—C9B'140.5 (3)Fe1B—C6B'—H6BB126.0
C10'—Fe1B—C9B'41.21 (12)C6B'—C7B'—C8B'108.00 (6)
C5B—Fe1B—C9B'111.1 (2)C6B'—C7B'—Fe1B68.4 (3)
C2B'—Fe1B—C9B'170.8 (3)C8B'—C7B'—Fe1B69.9 (3)
C3B'—Fe1B—C9B'131.1 (3)C6B'—C7B'—H7BB126.0
C6B'—Fe1B—C9B'69.05 (14)C8B'—C7B'—H7BB126.0
C1B—Fe1B—C1B'9.2 (3)Fe1B—C7B'—H7BB126.0
C10'—Fe1B—C1B'114.6 (3)C9B'—C8B'—C7B'108.00 (6)
C5B—Fe1B—C1B'50.2 (2)C9B'—C8B'—Fe1B68.5 (2)
C2B'—Fe1B—C1B'40.93 (13)C7B'—C8B'—Fe1B69.8 (3)
C3B'—Fe1B—C1B'68.92 (16)C9B'—C8B'—H8BB126.0
C6B'—Fe1B—C1B'108.1 (2)C7B'—C8B'—H8BB126.0
C9B'—Fe1B—C1B'147.1 (3)Fe1B—C8B'—H8BB126.0
C1B—Fe1B—C4B'61.8 (2)C8B'—C9B'—C10'108.00 (6)
C10'—Fe1B—C4B'130.3 (3)C8B'—C9B'—Fe1B70.9 (3)
C5B—Fe1B—C4B'28.4 (2)C10'—C9B'—Fe1B68.6 (3)
C2B'—Fe1B—C4B'68.92 (16)C8B'—C9B'—H9BB126.0
C3B'—Fe1B—C4B'40.92 (13)C10'—C9B'—H9BB126.0
C6B'—Fe1B—C4B'169.6 (3)Fe1B—C9B'—H9BB126.0
C9B'—Fe1B—C4B'108.2 (2)C6B'—C10'—C9B'108.00 (6)
C1B'—Fe1B—C4B'68.44 (14)C6B'—C10'—Fe1B70.1 (3)
C1B—Fe1B—C8B149.8 (3)C9B'—C10'—Fe1B70.2 (3)
C10'—Fe1B—C8B69.6 (2)C6B'—C10'—H10C126.0
C5B—Fe1B—C8B167.9 (3)C9B'—C10'—H10C126.0
C2B'—Fe1B—C8B114.1 (2)Fe1B—C10'—H10C126.0
C3B'—Fe1B—C8B114.2 (2)
C10A—Fe1A—C1A—C2A76.1 (3)C10'—Fe1B—C6B—C7B131.9 (11)
C8A—Fe1A—C1A—C2A166.6 (4)C5B—Fe1B—C6B—C7B154.2 (3)
C9A—Fe1A—C1A—C2A42.3 (6)C2B'—Fe1B—C6B—C7B64.9 (4)
C5A—Fe1A—C1A—C2A120.2 (4)C6B'—Fe1B—C6B—C7B3.9 (5)
C4A—Fe1A—C1A—C2A82.4 (3)C9B'—Fe1B—C6B—C7B108.8 (3)
C3A—Fe1A—C1A—C2A38.3 (2)C1B'—Fe1B—C6B—C7B100.8 (3)
C7A—Fe1A—C1A—C2A160.1 (2)C4B'—Fe1B—C6B—C7B177.3 (4)
C6A—Fe1A—C1A—C2A117.7 (2)C8B—Fe1B—C6B—C7B37.79 (12)
C10A—Fe1A—C1A—C5A163.8 (3)C2B—Fe1B—C6B—C7B70.1 (3)
C2A—Fe1A—C1A—C5A120.2 (4)C9B—Fe1B—C6B—C7B81.75 (19)
C8A—Fe1A—C1A—C5A46.4 (6)C10B—C6B—C7B—C8B0.00 (2)
C9A—Fe1A—C1A—C5A162.4 (5)Fe1B—C6B—C7B—C8B59.3 (3)
C4A—Fe1A—C1A—C5A37.8 (3)C10B—C6B—C7B—Fe1B59.3 (3)
C3A—Fe1A—C1A—C5A81.9 (3)C1B—Fe1B—C7B—C8B154.6 (3)
C7A—Fe1A—C1A—C5A79.7 (3)C10'—Fe1B—C7B—C8B106.4 (3)
C6A—Fe1A—C1A—C5A122.2 (3)C5B—Fe1B—C7B—C8B169.9 (4)
C10A—Fe1A—C1A—Cl1A45.2 (4)C2B'—Fe1B—C7B—C8B104.0 (3)
C2A—Fe1A—C1A—Cl1A121.3 (4)C3B'—Fe1B—C7B—C8B67.3 (4)
C8A—Fe1A—C1A—Cl1A72.2 (6)C6B'—Fe1B—C7B—C8B131.1 (15)
C9A—Fe1A—C1A—Cl1A79.0 (6)C9B'—Fe1B—C7B—C8B66.9 (3)
C5A—Fe1A—C1A—Cl1A118.6 (5)C1B'—Fe1B—C7B—C8B147.7 (3)
C4A—Fe1A—C1A—Cl1A156.4 (4)C2B—Fe1B—C7B—C8B110.8 (3)
C3A—Fe1A—C1A—Cl1A159.5 (4)C9B—Fe1B—C7B—C8B37.88 (13)
C7A—Fe1A—C1A—Cl1A38.9 (4)C1B—Fe1B—C7B—C6B86.3 (3)
C6A—Fe1A—C1A—Cl1A3.6 (4)C10'—Fe1B—C7B—C6B12.7 (3)
C5A—C1A—C2A—C3A0.1 (4)C5B—Fe1B—C7B—C6B50.8 (5)
Cl1A—C1A—C2A—C3A176.9 (3)C2B'—Fe1B—C7B—C6B136.9 (3)
Fe1A—C1A—C2A—C3A59.7 (3)C3B'—Fe1B—C7B—C6B173.6 (4)
C5A—C1A—C2A—Fe1A59.6 (3)C6B'—Fe1B—C7B—C6B12.0 (14)
Cl1A—C1A—C2A—Fe1A123.5 (3)C9B'—Fe1B—C7B—C6B52.2 (3)
C10A—Fe1A—C2A—C1A122.5 (3)C1B'—Fe1B—C7B—C6B93.2 (3)
C8A—Fe1A—C2A—C1A164.4 (4)C8B—Fe1B—C7B—C6B119.09 (15)
C9A—Fe1A—C2A—C1A164.1 (2)C2B—Fe1B—C7B—C6B130.1 (3)
C5A—Fe1A—C2A—C1A37.8 (3)C9B—Fe1B—C7B—C6B81.21 (18)
C4A—Fe1A—C2A—C1A80.9 (3)C6B—C7B—C8B—C9B0.00 (2)
C3A—Fe1A—C2A—C1A118.6 (4)Fe1B—C7B—C8B—C9B59.8 (3)
C7A—Fe1A—C2A—C1A48.4 (5)C6B—C7B—C8B—Fe1B59.8 (3)
C6A—Fe1A—C2A—C1A80.5 (3)C1B—Fe1B—C8B—C9B168.6 (5)
C1A—Fe1A—C2A—C3A118.6 (4)C10'—Fe1B—C8B—C9B67.3 (3)
C10A—Fe1A—C2A—C3A118.9 (3)C5B—Fe1B—C8B—C9B36.6 (11)
C8A—Fe1A—C2A—C3A45.8 (6)C2B'—Fe1B—C8B—C9B148.0 (3)
C9A—Fe1A—C2A—C3A77.3 (3)C3B'—Fe1B—C8B—C9B102.6 (3)
C5A—Fe1A—C2A—C3A80.8 (3)C6B'—Fe1B—C8B—C9B108.9 (3)
C4A—Fe1A—C2A—C3A37.7 (3)C9B'—Fe1B—C8B—C9B22.7 (3)
C7A—Fe1A—C2A—C3A167.0 (4)C1B'—Fe1B—C8B—C9B171.6 (4)
C6A—Fe1A—C2A—C3A160.8 (3)C4B'—Fe1B—C8B—C9B62.2 (4)
C1A—C2A—C3A—C4A0.1 (4)C2B—Fe1B—C8B—C9B154.5 (3)
Fe1A—C2A—C3A—C4A58.9 (3)C1B—Fe1B—C8B—C7B49.7 (5)
C1A—C2A—C3A—Fe1A59.0 (3)C10'—Fe1B—C8B—C7B51.5 (3)
C1A—Fe1A—C3A—C4A81.4 (3)C5B—Fe1B—C8B—C7B155.5 (11)
C10A—Fe1A—C3A—C4A161.4 (3)C2B'—Fe1B—C8B—C7B93.1 (3)
C2A—Fe1A—C3A—C4A119.3 (4)C3B'—Fe1B—C8B—C7B138.5 (3)
C8A—Fe1A—C3A—C4A77.3 (3)C6B'—Fe1B—C8B—C7B9.9 (3)
C9A—Fe1A—C3A—C4A119.2 (3)C9B'—Fe1B—C8B—C7B96.2 (3)
C5A—Fe1A—C3A—C4A36.6 (3)C1B'—Fe1B—C8B—C7B52.7 (4)
C7A—Fe1A—C3A—C4A45.7 (7)C4B'—Fe1B—C8B—C7B178.9 (4)
C6A—Fe1A—C3A—C4A165.3 (4)C2B—Fe1B—C8B—C7B86.6 (3)
C1A—Fe1A—C3A—C2A37.9 (3)C9B—Fe1B—C8B—C7B118.88 (15)
C10A—Fe1A—C3A—C2A79.3 (3)C7B—C8B—C9B—C10B0.00 (4)
C8A—Fe1A—C3A—C2A163.3 (3)Fe1B—C8B—C9B—C10B59.9 (3)
C9A—Fe1A—C3A—C2A121.5 (3)C7B—C8B—C9B—Fe1B59.9 (3)
C5A—Fe1A—C3A—C2A82.7 (3)C1B—Fe1B—C9B—C8B152.2 (11)
C4A—Fe1A—C3A—C2A119.3 (4)C10'—Fe1B—C9B—C8B93.1 (3)
C7A—Fe1A—C3A—C2A165.0 (5)C5B—Fe1B—C9B—C8B170.7 (3)
C6A—Fe1A—C3A—C2A46.0 (6)C2B'—Fe1B—C9B—C8B56.4 (4)
C2A—C3A—C4A—C5A0.0 (4)C3B'—Fe1B—C9B—C8B97.4 (3)
Fe1A—C3A—C4A—C5A58.7 (3)C6B'—Fe1B—C9B—C8B48.2 (3)
C2A—C3A—C4A—Fe1A58.7 (3)C9B'—Fe1B—C9B—C8B132.9 (5)
C1A—Fe1A—C4A—C5A39.0 (3)C4B'—Fe1B—C9B—C8B142.7 (3)
C10A—Fe1A—C4A—C5A166.0 (4)C2B—Fe1B—C9B—C8B50.8 (5)
C2A—Fe1A—C4A—C5A82.8 (3)C1B—Fe1B—C9B—C10B33.2 (11)
C8A—Fe1A—C4A—C5A117.4 (3)C10'—Fe1B—C9B—C10B25.9 (3)
C9A—Fe1A—C4A—C5A160.2 (2)C5B—Fe1B—C9B—C10B70.3 (4)
C3A—Fe1A—C4A—C5A120.6 (4)C2B'—Fe1B—C9B—C10B175.4 (4)
C7A—Fe1A—C4A—C5A76.2 (3)C3B'—Fe1B—C9B—C10B143.6 (3)
C6A—Fe1A—C4A—C5A42.0 (6)C6B'—Fe1B—C9B—C10B70.8 (3)
C1A—Fe1A—C4A—C3A81.6 (3)C9B'—Fe1B—C9B—C10B13.9 (5)
C10A—Fe1A—C4A—C3A45.4 (6)C4B'—Fe1B—C9B—C10B98.3 (3)
C2A—Fe1A—C4A—C3A37.8 (3)C8B—Fe1B—C9B—C10B119.00 (15)
C8A—Fe1A—C4A—C3A122.0 (3)C2B—Fe1B—C9B—C10B169.8 (5)
C9A—Fe1A—C4A—C3A79.2 (3)C7B—C6B—C10B—C9B0.00 (4)
C5A—Fe1A—C4A—C3A120.6 (4)Fe1B—C6B—C10B—C9B59.1 (3)
C7A—Fe1A—C4A—C3A163.2 (3)C7B—C6B—C10B—Fe1B59.1 (3)
C6A—Fe1A—C4A—C3A162.5 (5)C8B—C9B—C10B—C6B0.00 (5)
C3A—C4A—C5A—C1A0.0 (4)Fe1B—C9B—C10B—C6B59.5 (3)
Fe1A—C4A—C5A—C1A58.7 (3)C8B—C9B—C10B—Fe1B59.5 (3)
C3A—C4A—C5A—Fe1A58.7 (3)C1B—Fe1B—C10B—C6B69.3 (3)
C2A—C1A—C5A—C4A0.1 (4)C10'—Fe1B—C10B—C6B6.1 (5)
Cl1A—C1A—C5A—C4A177.0 (3)C5B—Fe1B—C10B—C6B110.8 (3)
Fe1A—C1A—C5A—C4A59.9 (3)C3B'—Fe1B—C10B—C6B177.0 (4)
C2A—C1A—C5A—Fe1A59.8 (3)C6B'—Fe1B—C10B—C6B29.2 (3)
Cl1A—C1A—C5A—Fe1A123.2 (3)C9B'—Fe1B—C10B—C6B145.2 (10)
C1A—Fe1A—C5A—C4A118.1 (4)C1B'—Fe1B—C10B—C6B59.2 (4)
C10A—Fe1A—C5A—C4A163.5 (5)C4B'—Fe1B—C10B—C6B140.8 (3)
C2A—Fe1A—C5A—C4A81.2 (3)C8B—Fe1B—C10B—C6B81.44 (18)
C8A—Fe1A—C5A—C4A80.7 (3)C2B—Fe1B—C10B—C6B36.5 (11)
C9A—Fe1A—C5A—C4A46.8 (6)C9B—Fe1B—C10B—C6B119.29 (16)
C3A—Fe1A—C5A—C4A37.2 (3)C1B—Fe1B—C10B—C9B171.4 (3)
C7A—Fe1A—C5A—C4A122.5 (3)C10'—Fe1B—C10B—C9B125.4 (5)
C6A—Fe1A—C5A—C4A164.5 (3)C5B—Fe1B—C10B—C9B129.9 (3)
C10A—Fe1A—C5A—C1A45.4 (7)C3B'—Fe1B—C10B—C9B63.7 (4)
C2A—Fe1A—C5A—C1A36.9 (3)C6B'—Fe1B—C10B—C9B90.1 (3)
C8A—Fe1A—C5A—C1A161.1 (3)C9B'—Fe1B—C10B—C9B25.9 (9)
C9A—Fe1A—C5A—C1A164.9 (4)C1B'—Fe1B—C10B—C9B178.5 (3)
C4A—Fe1A—C5A—C1A118.1 (4)C4B'—Fe1B—C10B—C9B99.9 (3)
C3A—Fe1A—C5A—C1A81.0 (3)C8B—Fe1B—C10B—C9B37.85 (12)
C7A—Fe1A—C5A—C1A119.3 (3)C2B—Fe1B—C10B—C9B155.8 (10)
C6A—Fe1A—C5A—C1A77.4 (3)C1B—Fe1B—C1B'—C2B'124.6 (18)
C1A—Fe1A—C6A—C10A121.8 (3)C10'—Fe1B—C1B'—C2B'152.0 (3)
C2A—Fe1A—C6A—C10A79.5 (3)C5B—Fe1B—C1B'—C2B'107.9 (4)
C8A—Fe1A—C6A—C10A81.7 (3)C3B'—Fe1B—C1B'—C2B'38.18 (14)
C9A—Fe1A—C6A—C10A37.5 (2)C6B'—Fe1B—C1B'—C2B'108.2 (3)
C5A—Fe1A—C6A—C10A164.6 (2)C9B'—Fe1B—C1B'—C2B'172.7 (5)
C4A—Fe1A—C6A—C10A164.0 (5)C4B'—Fe1B—C1B'—C2B'82.3 (2)
C3A—Fe1A—C6A—C10A46.1 (6)C8B—Fe1B—C1B'—C2B'64.7 (4)
C7A—Fe1A—C6A—C10A118.7 (4)C2B—Fe1B—C1B'—C2B'4.4 (5)
C1A—Fe1A—C6A—C7A119.5 (3)C1B—Fe1B—C1B'—C5B'5.1 (18)
C10A—Fe1A—C6A—C7A118.7 (4)C10'—Fe1B—C1B'—C5B'88.4 (3)
C2A—Fe1A—C6A—C7A161.8 (3)C5B—Fe1B—C1B'—C5B'11.6 (4)
C8A—Fe1A—C6A—C7A37.0 (3)C2B'—Fe1B—C1B'—C5B'119.52 (16)
C9A—Fe1A—C6A—C7A81.2 (3)C3B'—Fe1B—C1B'—C5B'81.34 (19)
C5A—Fe1A—C6A—C7A76.8 (3)C6B'—Fe1B—C1B'—C5B'132.3 (3)
C4A—Fe1A—C6A—C7A45.3 (7)C9B'—Fe1B—C1B'—C5B'53.1 (5)
C3A—Fe1A—C6A—C7A164.8 (5)C4B'—Fe1B—C1B'—C5B'37.26 (14)
C10A—C6A—C7A—C8A0.3 (4)C8B—Fe1B—C1B'—C5B'175.8 (4)
Fe1A—C6A—C7A—C8A58.9 (3)C2B—Fe1B—C1B'—C5B'123.9 (5)
C10A—C6A—C7A—Fe1A59.1 (3)C1B—Fe1B—C1B'—Cl1'111 (2)
C1A—Fe1A—C7A—C8A161.0 (2)C10'—Fe1B—C1B'—Cl1'27.4 (6)
C10A—Fe1A—C7A—C8A81.9 (2)C5B—Fe1B—C1B'—Cl1'127.5 (7)
C2A—Fe1A—C7A—C8A163.8 (4)C2B'—Fe1B—C1B'—Cl1'124.6 (7)
C9A—Fe1A—C7A—C8A37.9 (2)C3B'—Fe1B—C1B'—Cl1'162.8 (7)
C5A—Fe1A—C7A—C8A117.8 (2)C6B'—Fe1B—C1B'—Cl1'16.5 (6)
C4A—Fe1A—C7A—C8A76.7 (3)C9B'—Fe1B—C1B'—Cl1'62.7 (7)
C3A—Fe1A—C7A—C8A42.3 (6)C4B'—Fe1B—C1B'—Cl1'153.1 (7)
C6A—Fe1A—C7A—C8A119.8 (3)C8B—Fe1B—C1B'—Cl1'59.9 (7)
C1A—Fe1A—C7A—C6A79.2 (3)C2B—Fe1B—C1B'—Cl1'120.2 (7)
C10A—Fe1A—C7A—C6A37.9 (3)C5B'—C1B'—C2B'—C3B'0.00 (2)
C2A—Fe1A—C7A—C6A44.1 (5)Cl1'—C1B'—C2B'—C3B'179.1 (7)
C8A—Fe1A—C7A—C6A119.8 (3)Fe1B—C1B'—C2B'—C3B'59.5 (3)
C9A—Fe1A—C7A—C6A81.9 (3)C5B'—C1B'—C2B'—Fe1B59.5 (3)
C5A—Fe1A—C7A—C6A122.4 (3)Cl1'—C1B'—C2B'—Fe1B121.4 (6)
C4A—Fe1A—C7A—C6A163.5 (3)C1B—Fe1B—C2B'—C1B'10.4 (4)
C3A—Fe1A—C7A—C6A162.1 (5)C10'—Fe1B—C2B'—C1B'51.9 (5)
C6A—C7A—C8A—C9A0.4 (4)C5B—Fe1B—C2B'—C1B'50.7 (3)
Fe1A—C7A—C8A—C9A59.4 (3)C3B'—Fe1B—C2B'—C1B'118.91 (16)
C6A—C7A—C8A—Fe1A58.9 (3)C6B'—Fe1B—C2B'—C1B'88.7 (3)
C1A—Fe1A—C8A—C7A46.0 (5)C4B'—Fe1B—C2B'—C1B'80.99 (19)
C10A—Fe1A—C8A—C7A81.4 (3)C8B—Fe1B—C2B'—C1B'141.2 (3)
C2A—Fe1A—C8A—C7A161.1 (4)C2B—Fe1B—C2B'—C1B'22 (3)
C9A—Fe1A—C8A—C7A119.5 (3)C9B—Fe1B—C2B'—C1B'177.6 (4)
C5A—Fe1A—C8A—C7A80.2 (3)C1B—Fe1B—C2B'—C3B'108.5 (4)
C4A—Fe1A—C8A—C7A122.1 (3)C10'—Fe1B—C2B'—C3B'170.8 (4)
C3A—Fe1A—C8A—C7A164.2 (2)C5B—Fe1B—C2B'—C3B'68.2 (3)
C6A—Fe1A—C8A—C7A37.7 (2)C6B'—Fe1B—C2B'—C3B'152.4 (3)
C1A—Fe1A—C8A—C9A165.5 (4)C1B'—Fe1B—C2B'—C3B'118.91 (16)
C10A—Fe1A—C8A—C9A38.1 (2)C4B'—Fe1B—C2B'—C3B'37.92 (13)
C2A—Fe1A—C8A—C9A41.7 (6)C8B—Fe1B—C2B'—C3B'99.9 (3)
C5A—Fe1A—C8A—C9A160.4 (3)C2B—Fe1B—C2B'—C3B'141 (3)
C4A—Fe1A—C8A—C9A118.4 (3)C9B—Fe1B—C2B'—C3B'63.4 (4)
C3A—Fe1A—C8A—C9A76.3 (3)C1B'—C2B'—C3B'—C4B'0.00 (2)
C7A—Fe1A—C8A—C9A119.5 (3)Fe1B—C2B'—C3B'—C4B'60.2 (3)
C6A—Fe1A—C8A—C9A81.8 (3)C1B'—C2B'—C3B'—Fe1B60.2 (3)
C7A—C8A—C9A—C10A0.4 (4)C1B—Fe1B—C3B'—C4B'71.2 (3)
Fe1A—C8A—C9A—C10A59.4 (3)C10'—Fe1B—C3B'—C4B'31.4 (14)
C7A—C8A—C9A—Fe1A59.9 (3)C5B—Fe1B—C3B'—C4B'25.9 (3)
C1A—Fe1A—C9A—C10A45.1 (6)C2B'—Fe1B—C3B'—C4B'118.92 (15)
C2A—Fe1A—C9A—C10A76.7 (3)C6B'—Fe1B—C3B'—C4B'171.5 (5)
C8A—Fe1A—C9A—C10A118.6 (4)C9B'—Fe1B—C3B'—C4B'68.1 (4)
C5A—Fe1A—C9A—C10A165.4 (4)C1B'—Fe1B—C3B'—C4B'80.99 (19)
C4A—Fe1A—C9A—C10A161.0 (2)C8B—Fe1B—C3B'—C4B'141.5 (3)
C3A—Fe1A—C9A—C10A118.7 (2)C2B—Fe1B—C3B'—C4B'113.1 (4)
C7A—Fe1A—C9A—C10A81.4 (3)C9B—Fe1B—C3B'—C4B'96.5 (3)
C6A—Fe1A—C9A—C10A37.3 (2)C1B—Fe1B—C3B'—C2B'47.8 (3)
C1A—Fe1A—C9A—C8A163.7 (5)C10'—Fe1B—C3B'—C2B'150.3 (14)
C10A—Fe1A—C9A—C8A118.6 (4)C5B—Fe1B—C3B'—C2B'93.1 (3)
C2A—Fe1A—C9A—C8A164.7 (3)C6B'—Fe1B—C3B'—C2B'52.6 (5)
C5A—Fe1A—C9A—C8A46.9 (6)C9B'—Fe1B—C3B'—C2B'173.0 (3)
C4A—Fe1A—C9A—C8A80.5 (3)C1B'—Fe1B—C3B'—C2B'37.93 (13)
C3A—Fe1A—C9A—C8A122.7 (3)C4B'—Fe1B—C3B'—C2B'118.92 (15)
C7A—Fe1A—C9A—C8A37.2 (3)C8B—Fe1B—C3B'—C2B'99.5 (3)
C6A—Fe1A—C9A—C8A81.3 (3)C2B—Fe1B—C3B'—C2B'5.8 (4)
C7A—C6A—C10A—C9A0.0 (4)C9B—Fe1B—C3B'—C2B'144.6 (3)
Fe1A—C6A—C10A—C9A59.3 (3)C2B'—C3B'—C4B'—C5B'0.00 (4)
C7A—C6A—C10A—Fe1A59.3 (3)Fe1B—C3B'—C4B'—C5B'59.5 (3)
C8A—C9A—C10A—C6A0.2 (4)C2B'—C3B'—C4B'—Fe1B59.5 (3)
Fe1A—C9A—C10A—C6A59.6 (3)C1B—Fe1B—C4B'—C3B'89.3 (3)
C8A—C9A—C10A—Fe1A59.4 (3)C10'—Fe1B—C4B'—C3B'173.2 (4)
C1A—Fe1A—C10A—C6A77.0 (3)C5B—Fe1B—C4B'—C3B'126.5 (6)
C2A—Fe1A—C10A—C6A118.3 (3)C2B'—Fe1B—C4B'—C3B'38.17 (14)
C8A—Fe1A—C10A—C6A81.6 (3)C6B'—Fe1B—C4B'—C3B'154.5 (13)
C9A—Fe1A—C10A—C6A119.8 (4)C9B'—Fe1B—C4B'—C3B'132.6 (4)
C5A—Fe1A—C10A—C6A42.4 (6)C1B'—Fe1B—C4B'—C3B'82.3 (2)
C4A—Fe1A—C10A—C6A166.2 (4)C8B—Fe1B—C4B'—C3B'64.5 (4)
C3A—Fe1A—C10A—C6A160.7 (3)C2B—Fe1B—C4B'—C3B'45.1 (3)
C7A—Fe1A—C10A—C6A38.2 (3)C9B—Fe1B—C4B'—C3B'103.4 (3)
C1A—Fe1A—C10A—C9A163.1 (3)C1B—Fe1B—C4B'—C5B'30.3 (3)
C2A—Fe1A—C10A—C9A121.8 (3)C10'—Fe1B—C4B'—C5B'67.3 (4)
C8A—Fe1A—C10A—C9A38.3 (3)C5B—Fe1B—C4B'—C5B'6.9 (6)
C5A—Fe1A—C10A—C9A162.3 (5)C2B'—Fe1B—C4B'—C5B'81.37 (18)
C4A—Fe1A—C10A—C9A46.4 (5)C3B'—Fe1B—C4B'—C5B'119.54 (16)
C3A—Fe1A—C10A—C9A79.5 (3)C6B'—Fe1B—C4B'—C5B'35.0 (13)
C7A—Fe1A—C10A—C9A81.6 (3)C9B'—Fe1B—C4B'—C5B'107.9 (3)
C6A—Fe1A—C10A—C9A119.8 (4)C1B'—Fe1B—C4B'—C5B'37.28 (13)
C10'—Fe1B—C1B—C2B143.1 (3)C8B—Fe1B—C4B'—C5B'176.0 (4)
C5B—Fe1B—C1B—C2B118.06 (15)C2B—Fe1B—C4B'—C5B'74.5 (3)
C2B'—Fe1B—C1B—C2B5.4 (4)C9B—Fe1B—C4B'—C5B'137.1 (3)
C3B'—Fe1B—C1B—C2B47.6 (3)C3B'—C4B'—C5B'—C1B'0.00 (5)
C6B'—Fe1B—C1B—C2B98.0 (3)Fe1B—C4B'—C5B'—C1B'58.4 (3)
C9B'—Fe1B—C1B—C2B176.9 (4)C3B'—C4B'—C5B'—Fe1B58.4 (3)
C1B'—Fe1B—C1B—C2B42.5 (19)C2B'—C1B'—C5B'—C4B'0.00 (4)
C4B'—Fe1B—C1B—C2B92.3 (3)Cl1'—C1B'—C5B'—C4B'179.1 (7)
C8B—Fe1B—C1B—C2B54.2 (5)Fe1B—C1B'—C5B'—C4B'58.4 (3)
C9B—Fe1B—C1B—C2B163.0 (11)C2B'—C1B'—C5B'—Fe1B58.4 (3)
C10'—Fe1B—C1B—C5B98.8 (3)Cl1'—C1B'—C5B'—Fe1B122.4 (6)
C2B'—Fe1B—C1B—C5B112.6 (4)C1B—Fe1B—C5B'—C4B'121.4 (6)
C3B'—Fe1B—C1B—C5B70.5 (3)C10'—Fe1B—C5B'—C4B'132.4 (3)
C6B'—Fe1B—C1B—C5B143.9 (3)C5B—Fe1B—C5B'—C4B'15.2 (12)
C9B'—Fe1B—C1B—C5B58.9 (4)C2B'—Fe1B—C5B'—C4B'82.1 (2)
C1B'—Fe1B—C1B—C5B160.5 (19)C3B'—Fe1B—C5B'—C4B'37.74 (13)
C4B'—Fe1B—C1B—C5B25.8 (3)C6B'—Fe1B—C5B'—C4B'172.2 (3)
C8B—Fe1B—C1B—C5B172.2 (5)C9B'—Fe1B—C5B'—C4B'88.8 (4)
C2B—Fe1B—C1B—C5B118.06 (15)C1B'—Fe1B—C5B'—C4B'119.90 (18)
C9B—Fe1B—C1B—C5B44.9 (11)C2B—Fe1B—C5B'—C4B'88.5 (3)
C10'—Fe1B—C1B—Cl1B26.7 (6)C9B—Fe1B—C5B'—C4B'68.1 (4)
C5B—Fe1B—C1B—Cl1B125.5 (6)C1B—Fe1B—C5B'—C1B'1.5 (6)
C2B'—Fe1B—C1B—Cl1B121.8 (7)C10'—Fe1B—C5B'—C1B'107.7 (4)
C3B'—Fe1B—C1B—Cl1B164.0 (6)C5B—Fe1B—C5B'—C1B'135.1 (13)
C6B'—Fe1B—C1B—Cl1B18.4 (6)C2B'—Fe1B—C5B'—C1B'37.75 (13)
C9B'—Fe1B—C1B—Cl1B66.7 (6)C3B'—Fe1B—C5B'—C1B'82.2 (2)
C1B'—Fe1B—C1B—Cl1B73.9 (18)C6B'—Fe1B—C5B'—C1B'67.9 (4)
C4B'—Fe1B—C1B—Cl1B151.3 (6)C9B'—Fe1B—C5B'—C1B'151.3 (4)
C8B—Fe1B—C1B—Cl1B62.2 (7)C4B'—Fe1B—C5B'—C1B'119.90 (18)
C2B—Fe1B—C1B—Cl1B116.4 (6)C2B—Fe1B—C5B'—C1B'31.4 (4)
C9B—Fe1B—C1B—Cl1B80.6 (13)C9B—Fe1B—C5B'—C1B'172.0 (4)
C5B—C1B—C2B—C3B0.00 (2)C1B—Fe1B—C6B'—C10'99.0 (3)
Cl1B—C1B—C2B—C3B177.3 (6)C5B—Fe1B—C6B'—C10'59.6 (4)
Fe1B—C1B—C2B—C3B60.7 (3)C2B'—Fe1B—C6B'—C10'150.5 (3)
C5B—C1B—C2B—Fe1B60.7 (3)C3B'—Fe1B—C6B'—C10'174.1 (5)
Cl1B—C1B—C2B—Fe1B122.0 (5)C9B'—Fe1B—C6B'—C10'38.24 (12)
C10'—Fe1B—C2B—C1B61.9 (4)C1B'—Fe1B—C6B'—C10'107.0 (3)
C5B—Fe1B—C2B—C1B38.77 (13)C4B'—Fe1B—C6B'—C10'38.3 (12)
C2B'—Fe1B—C2B—C1B144 (3)C8B—Fe1B—C6B'—C10'109.2 (4)
C3B'—Fe1B—C2B—C1B108.8 (4)C2B—Fe1B—C6B'—C10'143.9 (3)
C6B'—Fe1B—C2B—C1B100.3 (3)C9B—Fe1B—C6B'—C10'68.0 (3)
C1B'—Fe1B—C2B—C1B10.8 (5)C1B—Fe1B—C6B'—C7B'141.9 (3)
C4B'—Fe1B—C2B—C1B69.1 (3)C10'—Fe1B—C6B'—C7B'119.12 (15)
C8B—Fe1B—C2B—C1B152.7 (3)C5B—Fe1B—C6B'—C7B'178.7 (4)
C9B—Fe1B—C2B—C1B172.8 (5)C2B'—Fe1B—C6B'—C7B'90.4 (3)
C1B—Fe1B—C2B—C3B119.17 (15)C3B'—Fe1B—C6B'—C7B'55.0 (5)
C10'—Fe1B—C2B—C3B178.9 (4)C9B'—Fe1B—C6B'—C7B'80.88 (18)
C5B—Fe1B—C2B—C3B80.41 (18)C1B'—Fe1B—C6B'—C7B'133.9 (3)
C2B'—Fe1B—C2B—C3B25 (3)C4B'—Fe1B—C6B'—C7B'157.4 (12)
C3B'—Fe1B—C2B—C3B10.4 (4)C8B—Fe1B—C6B'—C7B'9.9 (3)
C6B'—Fe1B—C2B—C3B140.5 (3)C2B—Fe1B—C6B'—C7B'97.0 (3)
C1B'—Fe1B—C2B—C3B130.0 (5)C9B—Fe1B—C6B'—C7B'51.1 (3)
C4B'—Fe1B—C2B—C3B50.1 (3)C10'—C6B'—C7B'—C8B'0.00 (2)
C8B—Fe1B—C2B—C3B88.1 (3)Fe1B—C6B'—C7B'—C8B'58.8 (2)
C9B—Fe1B—C2B—C3B53.6 (5)C10'—C6B'—C7B'—Fe1B58.8 (2)
C1B—C2B—C3B—C4B0.00 (2)C1B—Fe1B—C7B'—C6B'63.1 (4)
Fe1B—C2B—C3B—C4B58.1 (3)C10'—Fe1B—C7B'—C6B'38.13 (13)
C1B—C2B—C3B—Fe1B58.1 (3)C2B'—Fe1B—C7B'—C6B'106.9 (3)
C1B—Fe1B—C3B—C4B82.3 (2)C3B'—Fe1B—C7B'—C6B'151.2 (3)
C5B—Fe1B—C3B—C4B37.44 (13)C9B'—Fe1B—C7B'—C6B'82.54 (18)
C2B'—Fe1B—C3B—C4B125.4 (6)C1B'—Fe1B—C7B'—C6B'66.5 (4)
C3B'—Fe1B—C3B—C4B7.8 (17)C4B'—Fe1B—C7B'—C6B'172.3 (4)
C6B'—Fe1B—C3B—C4B176.4 (4)C8B—Fe1B—C7B'—C6B'130.8 (17)
C9B'—Fe1B—C3B—C4B60.3 (4)C2B—Fe1B—C7B'—C6B'100.2 (3)
C1B'—Fe1B—C3B—C4B92.1 (3)C9B—Fe1B—C7B'—C6B'106.2 (3)
C4B'—Fe1B—C3B—C4B11.5 (3)C1B—Fe1B—C7B'—C8B'177.0 (4)
C8B—Fe1B—C3B—C4B129.9 (3)C10'—Fe1B—C7B'—C8B'81.79 (18)
C2B—Fe1B—C3B—C4B120.44 (16)C2B'—Fe1B—C7B'—C8B'133.2 (3)
C9B—Fe1B—C3B—C4B86.4 (3)C3B'—Fe1B—C7B'—C8B'88.9 (3)
C1B—Fe1B—C3B—C2B38.17 (13)C6B'—Fe1B—C7B'—C8B'119.92 (15)
C5B—Fe1B—C3B—C2B83.00 (18)C9B'—Fe1B—C7B'—C8B'37.38 (13)
C2B'—Fe1B—C3B—C2B4.9 (5)C1B'—Fe1B—C7B'—C8B'173.6 (4)
C3B'—Fe1B—C3B—C2B128.2 (17)C4B'—Fe1B—C7B'—C8B'52.4 (5)
C6B'—Fe1B—C3B—C2B63.1 (4)C8B—Fe1B—C7B'—C8B'10.9 (16)
C9B'—Fe1B—C3B—C2B179.3 (4)C2B—Fe1B—C7B'—C8B'139.9 (3)
C1B'—Fe1B—C3B—C2B28.4 (3)C9B—Fe1B—C7B'—C8B'13.7 (3)
C4B'—Fe1B—C3B—C2B108.9 (3)C6B'—C7B'—C8B'—C9B'0.00 (2)
C8B—Fe1B—C3B—C2B109.6 (3)Fe1B—C7B'—C8B'—C9B'58.0 (2)
C9B—Fe1B—C3B—C2B153.2 (3)C6B'—C7B'—C8B'—Fe1B58.0 (2)
C2B—C3B—C4B—C5B0.00 (4)C10'—Fe1B—C8B'—C9B'38.11 (12)
Fe1B—C3B—C4B—C5B57.3 (2)C5B—Fe1B—C8B'—C9B'63.0 (4)
C2B—C3B—C4B—Fe1B57.3 (2)C2B'—Fe1B—C8B'—C9B'172.1 (4)
C1B—Fe1B—C4B—C3B81.3 (2)C3B'—Fe1B—C8B'—C9B'131.4 (3)
C10'—Fe1B—C4B—C3B177.6 (4)C6B'—Fe1B—C8B'—C9B'82.54 (18)
C5B—Fe1B—C4B—C3B119.97 (16)C4B'—Fe1B—C8B'—C9B'87.4 (3)
C2B'—Fe1B—C4B—C3B30.4 (4)C8B—Fe1B—C8B'—C9B'123.4 (5)
C3B'—Fe1B—C4B—C3B2.6 (6)C2B—Fe1B—C8B'—C9B'177.1 (4)
C9B'—Fe1B—C4B—C3B141.1 (3)C9B—Fe1B—C8B'—C9B'7.4 (11)
C1B'—Fe1B—C4B—C3B73.3 (3)C10'—Fe1B—C8B'—C7B'81.83 (19)
C4B'—Fe1B—C4B—C3B136.9 (12)C5B—Fe1B—C8B'—C7B'177.0 (4)
C8B—Fe1B—C4B—C3B70.7 (3)C2B'—Fe1B—C8B'—C7B'67.9 (4)
C2B—Fe1B—C4B—C3B36.88 (13)C3B'—Fe1B—C8B'—C7B'108.7 (3)
C9B—Fe1B—C4B—C3B111.6 (3)C6B'—Fe1B—C8B'—C7B'37.40 (12)
C1B—Fe1B—C4B—C5B38.66 (14)C9B'—Fe1B—C8B'—C7B'119.94 (16)
C10'—Fe1B—C4B—C5B62.4 (4)C4B'—Fe1B—C8B'—C7B'152.6 (3)
C2B'—Fe1B—C4B—C5B89.6 (3)C8B—Fe1B—C8B'—C7B'3.5 (5)
C3B'—Fe1B—C4B—C5B122.5 (6)C2B—Fe1B—C8B'—C7B'62.9 (4)
C9B'—Fe1B—C4B—C5B98.9 (3)C9B—Fe1B—C8B'—C7B'127.3 (11)
C1B'—Fe1B—C4B—C5B46.7 (3)C7B'—C8B'—C9B'—C10'0.00 (4)
C4B'—Fe1B—C4B—C5B16.9 (12)Fe1B—C8B'—C9B'—C10'58.8 (3)
C8B—Fe1B—C4B—C5B169.3 (3)C7B'—C8B'—C9B'—Fe1B58.8 (3)
C2B—Fe1B—C4B—C5B83.10 (18)C1B—Fe1B—C9B'—C8B'177.3 (4)
C9B—Fe1B—C4B—C5B128.4 (3)C10'—Fe1B—C9B'—C8B'119.15 (15)
C3B—C4B—C5B—C1B0.00 (5)C5B—Fe1B—C9B'—C8B'139.8 (3)
Fe1B—C4B—C5B—C1B59.3 (3)C3B'—Fe1B—C9B'—C8B'70.0 (4)
C3B—C4B—C5B—Fe1B59.3 (3)C6B'—Fe1B—C9B'—C8B'80.89 (18)
C2B—C1B—C5B—C4B0.00 (4)C1B'—Fe1B—C9B'—C8B'172.0 (4)
Cl1B—C1B—C5B—C4B177.0 (7)C4B'—Fe1B—C9B'—C8B'109.8 (3)
Fe1B—C1B—C5B—C4B61.5 (3)C8B—Fe1B—C9B'—C8B'29.0 (3)
C2B—C1B—C5B—Fe1B61.5 (3)C9B—Fe1B—C9B'—C8B'3.6 (5)
Cl1B—C1B—C5B—Fe1B121.5 (6)C1B—Fe1B—C9B'—C10'63.6 (4)
C1B—Fe1B—C5B—C4B118.48 (17)C5B—Fe1B—C9B'—C10'101.0 (3)
C10'—Fe1B—C5B—C4B141.8 (3)C3B'—Fe1B—C9B'—C10'170.9 (3)
C2B'—Fe1B—C5B—C4B73.2 (3)C6B'—Fe1B—C9B'—C10'38.25 (13)
C3B'—Fe1B—C5B—C4B29.0 (3)C1B'—Fe1B—C9B'—C10'52.9 (5)
C6B'—Fe1B—C5B—C4B179.9 (4)C4B'—Fe1B—C9B'—C10'131.1 (3)
C9B'—Fe1B—C5B—C4B97.2 (3)C8B—Fe1B—C9B'—C10'90.1 (3)
C1B'—Fe1B—C5B—C4B114.5 (4)C9B—Fe1B—C9B'—C10'122.7 (5)
C4B'—Fe1B—C5B—C4B7.9 (6)C7B'—C6B'—C10'—C9B'0.00 (4)
C8B—Fe1B—C5B—C4B42.6 (11)Fe1B—C6B'—C10'—C9B'60.2 (3)
C2B—Fe1B—C5B—C4B80.02 (18)C7B'—C6B'—C10'—Fe1B60.2 (3)
C9B—Fe1B—C5B—C4B72.7 (3)C8B'—C9B'—C10'—C6B'0.00 (5)
C10'—Fe1B—C5B—C1B99.7 (3)Fe1B—C9B'—C10'—C6B'60.2 (2)
C2B'—Fe1B—C5B—C1B45.3 (4)C8B'—C9B'—C10'—Fe1B60.2 (2)
C3B'—Fe1B—C5B—C1B89.5 (3)C1B—Fe1B—C10'—C6B'99.6 (3)
C6B'—Fe1B—C5B—C1B61.6 (4)C5B—Fe1B—C10'—C6B'144.9 (3)
C9B'—Fe1B—C5B—C1B144.3 (3)C2B'—Fe1B—C10'—C6B'55.2 (5)
C1B'—Fe1B—C5B—C1B4.0 (4)C3B'—Fe1B—C10'—C6B'161.9 (14)
C4B'—Fe1B—C5B—C1B126.3 (6)C9B'—Fe1B—C10'—C6B'118.67 (15)
C8B—Fe1B—C5B—C1B161.1 (11)C1B'—Fe1B—C10'—C6B'89.7 (3)
C2B—Fe1B—C5B—C1B38.46 (12)C4B'—Fe1B—C10'—C6B'171.6 (3)
C9B—Fe1B—C5B—C1B168.8 (3)C8B—Fe1B—C10'—C6B'47.9 (3)
C1B—Fe1B—C6B—C10B130.2 (3)C2B—Fe1B—C10'—C6B'60.5 (4)
C10'—Fe1B—C6B—C10B12.6 (11)C9B—Fe1B—C10'—C6B'91.8 (3)
C5B—Fe1B—C6B—C10B86.4 (3)C1B—Fe1B—C10'—C9B'141.7 (3)
C2B'—Fe1B—C6B—C10B175.7 (4)C5B—Fe1B—C10'—C9B'96.4 (3)
C6B'—Fe1B—C6B—C10B123.3 (5)C2B'—Fe1B—C10'—C9B'173.9 (4)
C9B'—Fe1B—C6B—C10B10.5 (3)C3B'—Fe1B—C10'—C9B'43.2 (14)
C1B'—Fe1B—C6B—C10B139.8 (3)C6B'—Fe1B—C10'—C9B'118.67 (15)
C4B'—Fe1B—C6B—C10B63.3 (4)C1B'—Fe1B—C10'—C9B'151.6 (3)
C8B—Fe1B—C6B—C10B81.57 (18)C4B'—Fe1B—C10'—C9B'69.8 (3)
C2B—Fe1B—C6B—C10B170.6 (3)C8B—Fe1B—C10'—C9B'70.8 (3)
C9B—Fe1B—C6B—C10B37.61 (12)C2B—Fe1B—C10'—C9B'179.2 (4)
C1B—Fe1B—C6B—C7B110.4 (3)C9B—Fe1B—C10'—C9B'26.9 (3)
(II) 1-bromoferrocene top
Crystal data top
[Fe(C5H5)(C5H4Br)]F(000) = 1040
Mr = 264.93Dx = 1.971 Mg m3
Monoclinic, P21/cMelting point: 304 K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 7.5222 (14) ÅCell parameters from 5734 reflections
b = 11.613 (2) Åθ = 3.2–30.2°
c = 20.440 (4) ŵ = 6.10 mm1
β = 90.050 (3)°T = 100 K
V = 1785.5 (6) Å3Plate, brown
Z = 80.16 × 0.10 × 0.04 mm
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
4504 independent reflections
Radiation source: fine-focus sealed tube3816 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.052
ϕ and ω scansθmax = 28.5°, θmin = 2.0°
Absorption correction: numerical
(APEX2; Bruker, 2005)
h = 1010
Tmin = 0.442, Tmax = 0.793k = 1515
23171 measured reflectionsl = 2727
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.078H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.041P)2 + 0.7P]
where P = (Fo2 + 2Fc2)/3
4504 reflections(Δ/σ)max = 0.001
217 parametersΔρmax = 0.60 e Å3
0 restraintsΔρmin = 0.70 e Å3
Crystal data top
[Fe(C5H5)(C5H4Br)]V = 1785.5 (6) Å3
Mr = 264.93Z = 8
Monoclinic, P21/cMo Kα radiation
a = 7.5222 (14) ŵ = 6.10 mm1
b = 11.613 (2) ÅT = 100 K
c = 20.440 (4) Å0.16 × 0.10 × 0.04 mm
β = 90.050 (3)°
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
4504 independent reflections
Absorption correction: numerical
(APEX2; Bruker, 2005)
3816 reflections with I > 2σ(I)
Tmin = 0.442, Tmax = 0.793Rint = 0.052
23171 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0310 restraints
wR(F2) = 0.078H-atom parameters constrained
S = 1.02Δρmax = 0.60 e Å3
4504 reflectionsΔρmin = 0.70 e Å3
217 parameters
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*/Ueq
Fe1A0.47968 (4)0.20597 (3)0.429084 (15)0.01802 (9)
Br1A0.79577 (3)0.42913 (2)0.432853 (13)0.02851 (8)
C1A0.6988 (3)0.2909 (2)0.39898 (12)0.0218 (5)
C2A0.7453 (3)0.1773 (2)0.41893 (12)0.0225 (5)
H2AA0.83050.15600.45450.027*
C3A0.6481 (3)0.0999 (2)0.37862 (12)0.0244 (5)
H3AA0.65110.01400.38130.029*
C4A0.5421 (3)0.1670 (3)0.33386 (12)0.0256 (5)
H4AA0.45830.13550.30030.031*
C5A0.5739 (3)0.2853 (2)0.34666 (12)0.0251 (5)
H5AA0.51860.35220.32350.030*
C6A0.3809 (3)0.2927 (2)0.50817 (12)0.0251 (5)
H6AA0.43380.36320.52850.030*
C7A0.2528 (3)0.2910 (2)0.45674 (12)0.0253 (5)
H7AA0.20050.35990.43460.030*
C8A0.2143 (3)0.1739 (2)0.44169 (12)0.0234 (5)
H8AA0.13010.14630.40720.028*
C9A0.3175 (3)0.1024 (2)0.48445 (12)0.0216 (5)
H9AA0.31810.01630.48540.026*
C10A0.4202 (3)0.1776 (2)0.52543 (11)0.0232 (5)
H10A0.50630.15270.56000.028*
Fe1B0.01342 (4)0.78034 (3)0.316115 (15)0.01863 (9)
Br1B0.31417 (4)0.56705 (3)0.362444 (17)0.03780 (9)
C1B0.2230 (3)0.7178 (2)0.36627 (12)0.0226 (5)
C2B0.2796 (3)0.8109 (2)0.32618 (12)0.0230 (5)
H2BA0.37100.80770.29070.028*
C3B0.1814 (4)0.9096 (2)0.34610 (13)0.0266 (5)
H3BA0.18990.98820.32640.032*
C4B0.0660 (3)0.8764 (3)0.39794 (12)0.0281 (6)
H4BA0.02040.92800.42080.034*
C5B0.0919 (3)0.7577 (2)0.41109 (12)0.0257 (6)
H5BA0.02960.71090.44520.031*
C6B0.1348 (4)0.6454 (3)0.28244 (14)0.0350 (7)
H6BA0.13000.56420.29880.042*
C7B0.0317 (3)0.6922 (3)0.23121 (13)0.0285 (6)
H7BA0.05980.64990.20510.034*
C8B0.0803 (4)0.8083 (3)0.22293 (12)0.0305 (6)
H8BA0.02860.86290.19020.037*
C9B0.2135 (4)0.8350 (3)0.26951 (14)0.0372 (7)
H9BA0.27270.91140.27530.045*
C10B0.2472 (3)0.7344 (3)0.30643 (13)0.0363 (7)
H10B0.33530.72690.34280.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe1A0.01502 (16)0.02345 (19)0.01559 (16)0.00197 (13)0.00068 (12)0.00030 (13)
Br1A0.02406 (13)0.02904 (16)0.03242 (15)0.00327 (10)0.00119 (10)0.00055 (11)
C1A0.0176 (11)0.0261 (13)0.0217 (11)0.0006 (10)0.0025 (9)0.0000 (10)
C2A0.0172 (11)0.0286 (14)0.0217 (11)0.0030 (10)0.0038 (9)0.0006 (10)
C3A0.0233 (12)0.0272 (13)0.0227 (12)0.0041 (10)0.0044 (9)0.0012 (10)
C4A0.0220 (11)0.0370 (16)0.0178 (11)0.0009 (11)0.0017 (9)0.0003 (10)
C5A0.0211 (11)0.0353 (15)0.0188 (11)0.0041 (11)0.0025 (9)0.0055 (11)
C6A0.0246 (12)0.0282 (14)0.0224 (12)0.0014 (11)0.0063 (9)0.0069 (10)
C7A0.0216 (12)0.0264 (14)0.0281 (12)0.0065 (10)0.0059 (9)0.0055 (11)
C8A0.0158 (10)0.0319 (14)0.0226 (11)0.0014 (10)0.0007 (9)0.0016 (10)
C9A0.0225 (11)0.0215 (12)0.0209 (11)0.0011 (10)0.0029 (9)0.0000 (10)
C10A0.0215 (11)0.0319 (14)0.0163 (11)0.0002 (10)0.0023 (9)0.0001 (10)
Fe1B0.01632 (16)0.02417 (19)0.01538 (16)0.00017 (13)0.00176 (12)0.00115 (13)
Br1B0.03707 (17)0.02339 (16)0.0529 (2)0.00483 (11)0.01714 (14)0.00302 (12)
C1B0.0210 (11)0.0221 (13)0.0248 (12)0.0006 (10)0.0043 (9)0.0017 (10)
C2B0.0182 (11)0.0296 (14)0.0212 (11)0.0029 (10)0.0025 (9)0.0014 (10)
C3B0.0282 (13)0.0242 (13)0.0273 (12)0.0028 (11)0.0077 (10)0.0002 (11)
C4B0.0231 (12)0.0386 (16)0.0226 (12)0.0043 (11)0.0051 (10)0.0104 (11)
C5B0.0245 (12)0.0376 (16)0.0152 (11)0.0051 (11)0.0029 (9)0.0012 (10)
C6B0.0358 (15)0.0354 (16)0.0339 (14)0.0142 (13)0.0172 (12)0.0033 (12)
C7B0.0210 (12)0.0407 (17)0.0238 (12)0.0024 (11)0.0053 (9)0.0123 (11)
C8B0.0335 (14)0.0385 (17)0.0194 (11)0.0065 (12)0.0082 (10)0.0056 (11)
C9B0.0318 (14)0.0452 (19)0.0346 (15)0.0153 (13)0.0163 (12)0.0142 (14)
C10B0.0193 (12)0.069 (2)0.0207 (12)0.0082 (13)0.0022 (10)0.0068 (13)
Geometric parameters (Å, º) top
Fe1A—C1A2.017 (2)Fe1B—C1B2.016 (2)
Fe1A—C2A2.037 (2)Fe1B—C10B2.041 (3)
Fe1A—C6A2.045 (2)Fe1B—C6B2.043 (3)
Fe1A—C10A2.047 (2)Fe1B—C2B2.044 (2)
Fe1A—C5A2.048 (2)Fe1B—C7B2.043 (3)
Fe1A—C8A2.047 (2)Fe1B—C5B2.045 (2)
Fe1A—C3A2.046 (3)Fe1B—C4B2.049 (3)
Fe1A—C7A2.052 (2)Fe1B—C9B2.054 (3)
Fe1A—C4A2.053 (2)Fe1B—C8B2.056 (3)
Fe1A—C9A2.054 (3)Fe1B—C3B2.055 (3)
Br1A—C1A1.894 (3)Br1B—C1B1.882 (3)
C1A—C5A1.424 (3)C1B—C2B1.422 (4)
C1A—C2A1.425 (4)C1B—C5B1.424 (4)
C2A—C3A1.421 (4)C2B—C3B1.423 (4)
C2A—H2AA1.0000C2B—H2BA1.0000
C3A—C4A1.441 (4)C3B—C4B1.423 (4)
C3A—H3AA1.0000C3B—H3BA1.0000
C4A—C5A1.419 (4)C4B—C5B1.419 (4)
C4A—H4AA1.0000C4B—H4BA1.0000
C5A—H5AA1.0000C5B—H5BA1.0000
C6A—C10A1.414 (4)C6B—C7B1.412 (4)
C6A—C7A1.426 (4)C6B—C10B1.423 (4)
C6A—H6AA1.0000C6B—H6BA1.0000
C7A—C8A1.424 (4)C7B—C8B1.408 (4)
C7A—H7AA1.0000C7B—H7BA1.0000
C8A—C9A1.434 (3)C8B—C9B1.417 (4)
C8A—H8AA1.0000C8B—H8BA1.0000
C9A—C10A1.435 (4)C9B—C10B1.414 (5)
C9A—H9AA1.0000C9B—H9BA1.0000
C10A—H10A1.0000C10B—H10B1.0000
C1A—Fe1A—C2A41.14 (10)C1B—Fe1B—C10B134.91 (12)
C1A—Fe1A—C6A107.32 (10)C1B—Fe1B—C6B108.75 (11)
C2A—Fe1A—C6A121.22 (10)C10B—Fe1B—C6B40.78 (13)
C1A—Fe1A—C10A123.47 (10)C1B—Fe1B—C2B41.01 (10)
C2A—Fe1A—C10A106.68 (10)C10B—Fe1B—C2B174.85 (13)
C6A—Fe1A—C10A40.44 (10)C6B—Fe1B—C2B134.56 (12)
C1A—Fe1A—C5A41.01 (10)C1B—Fe1B—C7B112.38 (11)
C2A—Fe1A—C5A69.47 (10)C10B—Fe1B—C7B68.15 (11)
C6A—Fe1A—C5A123.70 (11)C6B—Fe1B—C7B40.45 (11)
C10A—Fe1A—C5A160.11 (11)C2B—Fe1B—C7B109.55 (10)
C1A—Fe1A—C8A157.58 (11)C1B—Fe1B—C5B41.06 (10)
C2A—Fe1A—C8A160.05 (11)C10B—Fe1B—C5B109.55 (11)
C6A—Fe1A—C8A68.61 (10)C6B—Fe1B—C5B112.21 (11)
C10A—Fe1A—C8A68.63 (10)C2B—Fe1B—C5B69.21 (10)
C5A—Fe1A—C8A121.59 (10)C7B—Fe1B—C5B142.11 (12)
C1A—Fe1A—C3A68.53 (11)C1B—Fe1B—C4B68.32 (10)
C2A—Fe1A—C3A40.74 (10)C10B—Fe1B—C4B113.97 (11)
C6A—Fe1A—C3A156.99 (10)C6B—Fe1B—C4B142.94 (12)
C10A—Fe1A—C3A121.60 (11)C2B—Fe1B—C4B68.57 (10)
C5A—Fe1A—C3A68.97 (11)C7B—Fe1B—C4B176.51 (12)
C8A—Fe1A—C3A123.92 (11)C5B—Fe1B—C4B40.54 (11)
C1A—Fe1A—C7A121.94 (11)C1B—Fe1B—C9B175.20 (12)
C2A—Fe1A—C7A157.43 (11)C10B—Fe1B—C9B40.39 (13)
C6A—Fe1A—C7A40.73 (10)C6B—Fe1B—C9B68.14 (13)
C10A—Fe1A—C7A68.27 (10)C2B—Fe1B—C9B143.75 (13)
C5A—Fe1A—C7A107.39 (10)C7B—Fe1B—C9B67.88 (11)
C8A—Fe1A—C7A40.65 (11)C5B—Fe1B—C9B135.95 (11)
C3A—Fe1A—C7A160.73 (11)C4B—Fe1B—C9B111.72 (11)
C1A—Fe1A—C4A68.36 (10)C1B—Fe1B—C8B142.70 (11)
C2A—Fe1A—C4A69.04 (10)C10B—Fe1B—C8B67.86 (11)
C6A—Fe1A—C4A160.30 (11)C6B—Fe1B—C8B67.82 (12)
C10A—Fe1A—C4A157.98 (12)C2B—Fe1B—C8B113.63 (10)
C5A—Fe1A—C4A40.50 (11)C7B—Fe1B—C8B40.16 (11)
C8A—Fe1A—C4A107.63 (10)C5B—Fe1B—C8B176.23 (11)
C3A—Fe1A—C4A41.17 (10)C4B—Fe1B—C8B137.38 (12)
C7A—Fe1A—C4A123.93 (10)C9B—Fe1B—C8B40.33 (11)
C1A—Fe1A—C9A160.08 (10)C1B—Fe1B—C3B68.36 (11)
C2A—Fe1A—C9A122.92 (10)C10B—Fe1B—C3B144.09 (12)
C6A—Fe1A—C9A68.70 (11)C6B—Fe1B—C3B175.00 (12)
C10A—Fe1A—C9A40.98 (10)C2B—Fe1B—C3B40.64 (10)
C5A—Fe1A—C9A157.41 (10)C7B—Fe1B—C3B136.14 (11)
C8A—Fe1A—C9A40.92 (10)C5B—Fe1B—C3B68.55 (11)
C3A—Fe1A—C9A107.07 (11)C4B—Fe1B—C3B40.58 (11)
C7A—Fe1A—C9A68.62 (10)C9B—Fe1B—C3B115.02 (12)
C4A—Fe1A—C9A121.98 (11)C8B—Fe1B—C3B111.78 (11)
C5A—C1A—C2A109.6 (2)C2B—C1B—C5B109.3 (2)
C5A—C1A—Br1A124.5 (2)C2B—C1B—Br1B125.06 (19)
C2A—C1A—Br1A125.86 (18)C5B—C1B—Br1B125.6 (2)
C5A—C1A—Fe1A70.64 (14)C2B—C1B—Fe1B70.55 (14)
C2A—C1A—Fe1A70.16 (14)C5B—C1B—Fe1B70.60 (14)
Br1A—C1A—Fe1A128.12 (12)Br1B—C1B—Fe1B126.80 (13)
C3A—C2A—C1A107.0 (2)C3B—C2B—C1B107.0 (2)
C3A—C2A—Fe1A69.99 (14)C3B—C2B—Fe1B70.12 (14)
C1A—C2A—Fe1A68.70 (13)C1B—C2B—Fe1B68.43 (14)
C3A—C2A—H2AA126.5C3B—C2B—H2BA126.5
C1A—C2A—H2AA126.5C1B—C2B—H2BA126.5
Fe1A—C2A—H2AA126.5Fe1B—C2B—H2BA126.5
C2A—C3A—C4A108.1 (2)C2B—C3B—C4B108.2 (2)
C2A—C3A—Fe1A69.28 (14)C2B—C3B—Fe1B69.24 (15)
C4A—C3A—Fe1A69.67 (14)C4B—C3B—Fe1B69.47 (15)
C2A—C3A—H3AA125.9C2B—C3B—H3BA125.9
C4A—C3A—H3AA125.9C4B—C3B—H3BA125.9
Fe1A—C3A—H3AA125.9Fe1B—C3B—H3BA125.9
C5A—C4A—C3A108.2 (2)C5B—C4B—C3B108.7 (2)
C5A—C4A—Fe1A69.55 (14)C5B—C4B—Fe1B69.60 (14)
C3A—C4A—Fe1A69.16 (14)C3B—C4B—Fe1B69.95 (15)
C5A—C4A—H4AA125.9C5B—C4B—H4BA125.6
C3A—C4A—H4AA125.9C3B—C4B—H4BA125.6
Fe1A—C4A—H4AA125.9Fe1B—C4B—H4BA125.6
C1A—C5A—C4A107.1 (2)C4B—C5B—C1B106.8 (2)
C1A—C5A—Fe1A68.35 (14)C4B—C5B—Fe1B69.86 (14)
C4A—C5A—Fe1A69.95 (14)C1B—C5B—Fe1B68.34 (14)
C1A—C5A—H5AA126.5C4B—C5B—H5BA126.6
C4A—C5A—H5AA126.5C1B—C5B—H5BA126.6
Fe1A—C5A—H5AA126.5Fe1B—C5B—H5BA126.6
C10A—C6A—C7A108.1 (2)C7B—C6B—C10B107.6 (3)
C10A—C6A—Fe1A69.83 (14)C7B—C6B—Fe1B69.79 (16)
C7A—C6A—Fe1A69.87 (14)C10B—C6B—Fe1B69.55 (17)
C10A—C6A—H6AA125.9C7B—C6B—H6BA126.2
C7A—C6A—H6AA125.9C10B—C6B—H6BA126.2
Fe1A—C6A—H6AA125.9Fe1B—C6B—H6BA126.2
C6A—C7A—C8A108.1 (2)C8B—C7B—C6B108.4 (2)
C6A—C7A—Fe1A69.39 (14)C8B—C7B—Fe1B70.41 (15)
C8A—C7A—Fe1A69.50 (14)C6B—C7B—Fe1B69.77 (15)
C6A—C7A—H7AA126.0C8B—C7B—H7BA125.8
C8A—C7A—H7AA126.0C6B—C7B—H7BA125.8
Fe1A—C7A—H7AA126.0Fe1B—C7B—H7BA125.8
C7A—C8A—C9A108.2 (2)C7B—C8B—C9B108.2 (3)
C7A—C8A—Fe1A69.84 (14)C7B—C8B—Fe1B69.43 (15)
C9A—C8A—Fe1A69.79 (14)C9B—C8B—Fe1B69.76 (15)
C7A—C8A—H8AA125.9C7B—C8B—H8BA125.9
C9A—C8A—H8AA125.9C9B—C8B—H8BA125.9
Fe1A—C8A—H8AA125.9Fe1B—C8B—H8BA125.9
C8A—C9A—C10A107.1 (2)C10B—C9B—C8B107.8 (3)
C8A—C9A—Fe1A69.28 (14)C10B—C9B—Fe1B69.32 (16)
C10A—C9A—Fe1A69.24 (14)C8B—C9B—Fe1B69.91 (15)
C8A—C9A—H9AA126.4C10B—C9B—H9BA126.1
C10A—C9A—H9AA126.4C8B—C9B—H9BA126.1
Fe1A—C9A—H9AA126.4Fe1B—C9B—H9BA126.1
C6A—C10A—C9A108.5 (2)C9B—C10B—C6B108.0 (2)
C6A—C10A—Fe1A69.73 (14)C9B—C10B—Fe1B70.29 (16)
C9A—C10A—Fe1A69.79 (13)C6B—C10B—Fe1B69.66 (15)
C6A—C10A—H10A125.7C9B—C10B—H10B126.0
C9A—C10A—H10A125.7C6B—C10B—H10B126.0
Fe1A—C10A—H10A125.7Fe1B—C10B—H10B126.0
C2A—Fe1A—C1A—C5A120.3 (2)C4A—Fe1A—C10A—C6A165.9 (2)
C6A—Fe1A—C1A—C5A121.81 (16)C9A—Fe1A—C10A—C6A119.8 (2)
C10A—Fe1A—C1A—C5A163.26 (16)C1A—Fe1A—C10A—C9A163.25 (15)
C8A—Fe1A—C1A—C5A46.0 (3)C2A—Fe1A—C10A—C9A121.35 (15)
C3A—Fe1A—C1A—C5A82.21 (16)C6A—Fe1A—C10A—C9A119.8 (2)
C7A—Fe1A—C1A—C5A79.62 (17)C5A—Fe1A—C10A—C9A163.0 (3)
C4A—Fe1A—C1A—C5A37.78 (15)C8A—Fe1A—C10A—C9A38.11 (15)
C9A—Fe1A—C1A—C5A163.0 (3)C3A—Fe1A—C10A—C9A79.46 (17)
C6A—Fe1A—C1A—C2A117.92 (15)C7A—Fe1A—C10A—C9A81.97 (16)
C10A—Fe1A—C1A—C2A76.47 (17)C4A—Fe1A—C10A—C9A46.2 (3)
C5A—Fe1A—C1A—C2A120.3 (2)C10B—Fe1B—C1B—C2B175.39 (16)
C8A—Fe1A—C1A—C2A166.3 (2)C6B—Fe1B—C1B—C2B137.64 (16)
C3A—Fe1A—C1A—C2A38.05 (14)C7B—Fe1B—C1B—C2B94.48 (17)
C7A—Fe1A—C1A—C2A160.11 (14)C5B—Fe1B—C1B—C2B119.8 (2)
C4A—Fe1A—C1A—C2A82.48 (16)C4B—Fe1B—C1B—C2B81.83 (16)
C9A—Fe1A—C1A—C2A42.8 (4)C8B—Fe1B—C1B—C2B59.9 (2)
C2A—Fe1A—C1A—Br1A120.6 (2)C3B—Fe1B—C1B—C2B38.02 (15)
C6A—Fe1A—C1A—Br1A2.65 (19)C10B—Fe1B—C1B—C5B64.8 (2)
C10A—Fe1A—C1A—Br1A44.1 (2)C6B—Fe1B—C1B—C5B102.59 (17)
C5A—Fe1A—C1A—Br1A119.2 (2)C2B—Fe1B—C1B—C5B119.8 (2)
C8A—Fe1A—C1A—Br1A73.1 (3)C7B—Fe1B—C1B—C5B145.76 (16)
C3A—Fe1A—C1A—Br1A158.62 (19)C4B—Fe1B—C1B—C5B37.94 (16)
C7A—Fe1A—C1A—Br1A39.5 (2)C8B—Fe1B—C1B—C5B179.66 (18)
C4A—Fe1A—C1A—Br1A156.9 (2)C3B—Fe1B—C1B—C5B81.75 (17)
C9A—Fe1A—C1A—Br1A77.8 (4)C10B—Fe1B—C1B—Br1B55.6 (2)
C5A—C1A—C2A—C3A0.1 (3)C6B—Fe1B—C1B—Br1B17.9 (2)
Br1A—C1A—C2A—C3A176.95 (17)C2B—Fe1B—C1B—Br1B119.8 (2)
Fe1A—C1A—C2A—C3A59.76 (16)C7B—Fe1B—C1B—Br1B25.3 (2)
C5A—C1A—C2A—Fe1A59.85 (16)C5B—Fe1B—C1B—Br1B120.5 (2)
Br1A—C1A—C2A—Fe1A123.29 (18)C4B—Fe1B—C1B—Br1B158.4 (2)
C1A—Fe1A—C2A—C3A118.5 (2)C8B—Fe1B—C1B—Br1B59.9 (3)
C6A—Fe1A—C2A—C3A161.00 (15)C3B—Fe1B—C1B—Br1B157.8 (2)
C10A—Fe1A—C2A—C3A119.37 (16)C5B—C1B—C2B—C3B0.4 (3)
C5A—Fe1A—C2A—C3A81.23 (17)Br1B—C1B—C2B—C3B178.31 (17)
C8A—Fe1A—C2A—C3A46.2 (3)Fe1B—C1B—C2B—C3B59.81 (17)
C7A—Fe1A—C2A—C3A167.2 (2)C5B—C1B—C2B—Fe1B60.19 (17)
C4A—Fe1A—C2A—C3A37.78 (15)Br1B—C1B—C2B—Fe1B121.89 (19)
C9A—Fe1A—C2A—C3A77.53 (18)C1B—Fe1B—C2B—C3B118.5 (2)
C6A—Fe1A—C2A—C1A80.53 (17)C6B—Fe1B—C2B—C3B177.95 (16)
C10A—Fe1A—C2A—C1A122.16 (15)C7B—Fe1B—C2B—C3B139.56 (16)
C5A—Fe1A—C2A—C1A37.24 (14)C5B—Fe1B—C2B—C3B80.89 (17)
C8A—Fe1A—C2A—C1A164.7 (3)C4B—Fe1B—C2B—C3B37.30 (16)
C3A—Fe1A—C2A—C1A118.5 (2)C9B—Fe1B—C2B—C3B60.6 (2)
C7A—Fe1A—C2A—C1A48.8 (3)C8B—Fe1B—C2B—C3B96.43 (17)
C4A—Fe1A—C2A—C1A80.69 (16)C6B—Fe1B—C2B—C1B63.6 (2)
C9A—Fe1A—C2A—C1A164.00 (14)C7B—Fe1B—C2B—C1B101.97 (17)
C1A—C2A—C3A—C4A0.1 (3)C5B—Fe1B—C2B—C1B37.58 (15)
Fe1A—C2A—C3A—C4A59.03 (16)C4B—Fe1B—C2B—C1B81.18 (16)
C1A—C2A—C3A—Fe1A58.94 (16)C9B—Fe1B—C2B—C1B179.06 (17)
C1A—Fe1A—C3A—C2A38.42 (15)C8B—Fe1B—C2B—C1B145.10 (16)
C6A—Fe1A—C3A—C2A45.4 (3)C3B—Fe1B—C2B—C1B118.5 (2)
C10A—Fe1A—C3A—C2A78.57 (18)C1B—C2B—C3B—C4B0.0 (3)
C5A—Fe1A—C3A—C2A82.57 (16)Fe1B—C2B—C3B—C4B58.73 (17)
C8A—Fe1A—C3A—C2A162.73 (15)C1B—C2B—C3B—Fe1B58.73 (16)
C7A—Fe1A—C3A—C2A165.1 (3)C1B—Fe1B—C3B—C2B38.36 (15)
C4A—Fe1A—C3A—C2A119.7 (2)C10B—Fe1B—C3B—C2B176.69 (18)
C9A—Fe1A—C3A—C2A120.98 (16)C7B—Fe1B—C3B—C2B61.9 (2)
C1A—Fe1A—C3A—C4A81.23 (16)C5B—Fe1B—C3B—C2B82.66 (16)
C2A—Fe1A—C3A—C4A119.7 (2)C4B—Fe1B—C3B—C2B119.9 (2)
C6A—Fe1A—C3A—C4A165.1 (3)C9B—Fe1B—C3B—C2B145.37 (16)
C10A—Fe1A—C3A—C4A161.77 (15)C8B—Fe1B—C3B—C2B101.38 (17)
C5A—Fe1A—C3A—C4A37.08 (15)C1B—Fe1B—C3B—C4B81.51 (17)
C8A—Fe1A—C3A—C4A77.61 (18)C10B—Fe1B—C3B—C4B56.8 (3)
C7A—Fe1A—C3A—C4A45.5 (4)C2B—Fe1B—C3B—C4B119.9 (2)
C9A—Fe1A—C3A—C4A119.37 (16)C7B—Fe1B—C3B—C4B178.22 (17)
C2A—C3A—C4A—C5A0.0 (3)C5B—Fe1B—C3B—C4B37.21 (16)
Fe1A—C3A—C4A—C5A58.73 (17)C9B—Fe1B—C3B—C4B94.76 (18)
C2A—C3A—C4A—Fe1A58.78 (16)C8B—Fe1B—C3B—C4B138.75 (17)
C1A—Fe1A—C4A—C5A38.24 (14)C2B—C3B—C4B—C5B0.4 (3)
C2A—Fe1A—C4A—C5A82.55 (16)Fe1B—C3B—C4B—C5B58.97 (18)
C6A—Fe1A—C4A—C5A42.7 (4)C2B—C3B—C4B—Fe1B58.58 (17)
C10A—Fe1A—C4A—C5A165.2 (2)C1B—Fe1B—C4B—C5B38.41 (15)
C8A—Fe1A—C4A—C5A118.31 (15)C10B—Fe1B—C4B—C5B92.49 (18)
C3A—Fe1A—C4A—C5A119.9 (2)C6B—Fe1B—C4B—C5B54.3 (2)
C7A—Fe1A—C4A—C5A76.52 (18)C2B—Fe1B—C4B—C5B82.66 (16)
C9A—Fe1A—C4A—C5A160.90 (14)C9B—Fe1B—C4B—C5B136.42 (17)
C1A—Fe1A—C4A—C3A81.70 (16)C8B—Fe1B—C4B—C5B175.26 (16)
C2A—Fe1A—C4A—C3A37.39 (16)C3B—Fe1B—C4B—C5B120.0 (2)
C6A—Fe1A—C4A—C3A162.6 (3)C1B—Fe1B—C4B—C3B81.60 (16)
C10A—Fe1A—C4A—C3A45.3 (3)C10B—Fe1B—C4B—C3B147.50 (17)
C5A—Fe1A—C4A—C3A119.9 (2)C6B—Fe1B—C4B—C3B174.33 (19)
C8A—Fe1A—C4A—C3A121.74 (16)C2B—Fe1B—C4B—C3B37.35 (15)
C7A—Fe1A—C4A—C3A163.53 (16)C5B—Fe1B—C4B—C3B120.0 (2)
C9A—Fe1A—C4A—C3A79.15 (18)C9B—Fe1B—C4B—C3B103.57 (18)
C2A—C1A—C5A—C4A0.1 (3)C8B—Fe1B—C4B—C3B64.7 (2)
Br1A—C1A—C5A—C4A176.97 (17)C3B—C4B—C5B—C1B0.6 (3)
Fe1A—C1A—C5A—C4A59.49 (16)Fe1B—C4B—C5B—C1B58.57 (16)
C2A—C1A—C5A—Fe1A59.56 (16)C3B—C4B—C5B—Fe1B59.19 (18)
Br1A—C1A—C5A—Fe1A123.54 (18)C2B—C1B—C5B—C4B0.6 (3)
C3A—C4A—C5A—C1A0.0 (3)Br1B—C1B—C5B—C4B178.53 (18)
Fe1A—C4A—C5A—C1A58.48 (16)Fe1B—C1B—C5B—C4B59.54 (17)
C3A—C4A—C5A—Fe1A58.49 (16)C2B—C1B—C5B—Fe1B60.16 (17)
C2A—Fe1A—C5A—C1A37.36 (15)Br1B—C1B—C5B—Fe1B121.93 (19)
C6A—Fe1A—C5A—C1A77.19 (18)C1B—Fe1B—C5B—C4B118.5 (2)
C10A—Fe1A—C5A—C1A44.9 (4)C10B—Fe1B—C5B—C4B104.37 (18)
C8A—Fe1A—C5A—C1A161.20 (15)C6B—Fe1B—C5B—C4B148.08 (16)
C3A—Fe1A—C5A—C1A81.06 (16)C2B—Fe1B—C5B—C4B80.95 (16)
C7A—Fe1A—C5A—C1A118.99 (16)C7B—Fe1B—C5B—C4B176.40 (16)
C4A—Fe1A—C5A—C1A118.7 (2)C9B—Fe1B—C5B—C4B67.1 (2)
C9A—Fe1A—C5A—C1A165.0 (2)C3B—Fe1B—C5B—C4B37.24 (15)
C1A—Fe1A—C5A—C4A118.7 (2)C10B—Fe1B—C5B—C1B137.14 (16)
C2A—Fe1A—C5A—C4A81.38 (16)C6B—Fe1B—C5B—C1B93.43 (17)
C6A—Fe1A—C5A—C4A164.07 (15)C2B—Fe1B—C5B—C1B37.54 (15)
C10A—Fe1A—C5A—C4A163.7 (3)C7B—Fe1B—C5B—C1B57.9 (2)
C8A—Fe1A—C5A—C4A80.07 (17)C4B—Fe1B—C5B—C1B118.5 (2)
C3A—Fe1A—C5A—C4A37.68 (15)C9B—Fe1B—C5B—C1B174.44 (18)
C7A—Fe1A—C5A—C4A122.28 (15)C3B—Fe1B—C5B—C1B81.25 (16)
C9A—Fe1A—C5A—C4A46.3 (3)C1B—Fe1B—C6B—C7B102.81 (17)
C1A—Fe1A—C6A—C10A121.65 (15)C10B—Fe1B—C6B—C7B118.8 (2)
C2A—Fe1A—C6A—C10A78.83 (17)C2B—Fe1B—C6B—C7B64.5 (2)
C5A—Fe1A—C6A—C10A163.74 (14)C5B—Fe1B—C6B—C7B146.63 (16)
C8A—Fe1A—C6A—C10A81.74 (16)C4B—Fe1B—C6B—C7B178.60 (18)
C3A—Fe1A—C6A—C10A45.9 (3)C9B—Fe1B—C6B—C7B81.10 (18)
C7A—Fe1A—C6A—C10A119.2 (2)C8B—Fe1B—C6B—C7B37.44 (16)
C4A—Fe1A—C6A—C10A164.3 (3)C1B—Fe1B—C6B—C10B138.41 (17)
C9A—Fe1A—C6A—C10A37.65 (14)C2B—Fe1B—C6B—C10B176.77 (16)
C1A—Fe1A—C6A—C7A119.14 (16)C7B—Fe1B—C6B—C10B118.8 (2)
C2A—Fe1A—C6A—C7A161.97 (15)C5B—Fe1B—C6B—C10B94.59 (18)
C10A—Fe1A—C6A—C7A119.2 (2)C4B—Fe1B—C6B—C10B59.8 (3)
C5A—Fe1A—C6A—C7A77.06 (18)C9B—Fe1B—C6B—C10B37.68 (17)
C8A—Fe1A—C6A—C7A37.47 (15)C8B—Fe1B—C6B—C10B81.34 (18)
C3A—Fe1A—C6A—C7A165.1 (3)C10B—C6B—C7B—C8B0.6 (3)
C4A—Fe1A—C6A—C7A45.1 (4)Fe1B—C6B—C7B—C8B60.07 (18)
C9A—Fe1A—C6A—C7A81.56 (16)C10B—C6B—C7B—Fe1B59.50 (18)
C10A—C6A—C7A—C8A0.6 (3)C1B—Fe1B—C7B—C8B147.78 (16)
Fe1A—C6A—C7A—C8A58.93 (16)C10B—Fe1B—C7B—C8B81.12 (18)
C10A—C6A—C7A—Fe1A59.57 (16)C6B—Fe1B—C7B—C8B119.2 (2)
C1A—Fe1A—C7A—C6A79.27 (17)C2B—Fe1B—C7B—C8B103.81 (17)
C2A—Fe1A—C7A—C6A43.6 (3)C5B—Fe1B—C7B—C8B175.22 (17)
C10A—Fe1A—C7A—C6A37.55 (15)C9B—Fe1B—C7B—C8B37.40 (17)
C5A—Fe1A—C7A—C6A121.83 (16)C3B—Fe1B—C7B—C8B66.2 (2)
C8A—Fe1A—C7A—C6A119.6 (2)C1B—Fe1B—C7B—C6B93.02 (18)
C3A—Fe1A—C7A—C6A162.3 (3)C10B—Fe1B—C7B—C6B38.09 (18)
C4A—Fe1A—C7A—C6A163.27 (16)C2B—Fe1B—C7B—C6B136.99 (17)
C9A—Fe1A—C7A—C6A81.76 (16)C5B—Fe1B—C7B—C6B56.0 (2)
C1A—Fe1A—C7A—C8A161.11 (14)C9B—Fe1B—C7B—C6B81.8 (2)
C2A—Fe1A—C7A—C8A163.2 (2)C8B—Fe1B—C7B—C6B119.2 (2)
C6A—Fe1A—C7A—C8A119.6 (2)C3B—Fe1B—C7B—C6B174.56 (18)
C10A—Fe1A—C7A—C8A82.06 (16)C6B—C7B—C8B—C9B0.5 (3)
C5A—Fe1A—C7A—C8A118.55 (15)Fe1B—C7B—C8B—C9B59.19 (18)
C3A—Fe1A—C7A—C8A42.7 (4)C6B—C7B—C8B—Fe1B59.66 (18)
C4A—Fe1A—C7A—C8A77.11 (18)C1B—Fe1B—C8B—C7B54.5 (2)
C9A—Fe1A—C7A—C8A37.85 (14)C10B—Fe1B—C8B—C7B81.90 (18)
C6A—C7A—C8A—C9A0.6 (3)C6B—Fe1B—C8B—C7B37.70 (16)
Fe1A—C7A—C8A—C9A59.49 (16)C2B—Fe1B—C8B—C7B92.75 (17)
C6A—C7A—C8A—Fe1A58.86 (16)C4B—Fe1B—C8B—C7B176.24 (16)
C1A—Fe1A—C8A—C7A46.1 (3)C9B—Fe1B—C8B—C7B119.6 (3)
C2A—Fe1A—C8A—C7A161.0 (3)C3B—Fe1B—C8B—C7B136.93 (16)
C6A—Fe1A—C8A—C7A37.54 (15)C1B—Fe1B—C8B—C9B174.05 (19)
C10A—Fe1A—C8A—C7A81.11 (16)C10B—Fe1B—C8B—C9B37.69 (19)
C5A—Fe1A—C8A—C7A79.77 (18)C6B—Fe1B—C8B—C9B81.9 (2)
C3A—Fe1A—C8A—C7A164.37 (15)C2B—Fe1B—C8B—C9B147.66 (19)
C4A—Fe1A—C8A—C7A121.93 (16)C7B—Fe1B—C8B—C9B119.6 (3)
C9A—Fe1A—C8A—C7A119.3 (2)C4B—Fe1B—C8B—C9B64.2 (2)
C1A—Fe1A—C8A—C9A165.4 (2)C3B—Fe1B—C8B—C9B103.5 (2)
C2A—Fe1A—C8A—C9A41.8 (3)C7B—C8B—C9B—C10B0.2 (3)
C6A—Fe1A—C8A—C9A81.74 (16)Fe1B—C8B—C9B—C10B59.18 (18)
C10A—Fe1A—C8A—C9A38.16 (15)C7B—C8B—C9B—Fe1B58.98 (18)
C5A—Fe1A—C8A—C9A160.96 (15)C6B—Fe1B—C9B—C10B38.04 (17)
C3A—Fe1A—C8A—C9A76.36 (18)C2B—Fe1B—C9B—C10B175.06 (18)
C7A—Fe1A—C8A—C9A119.3 (2)C7B—Fe1B—C9B—C10B81.82 (18)
C4A—Fe1A—C8A—C9A118.79 (16)C5B—Fe1B—C9B—C10B61.8 (2)
C7A—C8A—C9A—C10A0.4 (3)C4B—Fe1B—C9B—C10B101.93 (18)
Fe1A—C8A—C9A—C10A59.14 (16)C8B—Fe1B—C9B—C10B119.1 (3)
C7A—C8A—C9A—Fe1A59.52 (16)C3B—Fe1B—C9B—C10B146.18 (17)
C1A—Fe1A—C9A—C8A163.6 (3)C10B—Fe1B—C9B—C8B119.1 (3)
C2A—Fe1A—C9A—C8A164.28 (15)C6B—Fe1B—C9B—C8B81.03 (19)
C6A—Fe1A—C9A—C8A81.49 (16)C2B—Fe1B—C9B—C8B56.0 (3)
C10A—Fe1A—C9A—C8A118.7 (2)C7B—Fe1B—C9B—C8B37.26 (17)
C5A—Fe1A—C9A—C8A46.3 (3)C5B—Fe1B—C9B—C8B179.12 (18)
C3A—Fe1A—C9A—C8A122.48 (16)C4B—Fe1B—C9B—C8B139.00 (18)
C7A—Fe1A—C9A—C8A37.61 (15)C3B—Fe1B—C9B—C8B94.75 (19)
C4A—Fe1A—C9A—C8A79.92 (18)C8B—C9B—C10B—C6B0.1 (3)
C1A—Fe1A—C9A—C10A44.9 (4)Fe1B—C9B—C10B—C6B59.69 (18)
C2A—Fe1A—C9A—C10A77.05 (18)C8B—C9B—C10B—Fe1B59.55 (18)
C6A—Fe1A—C9A—C10A37.17 (15)C7B—C6B—C10B—C9B0.4 (3)
C5A—Fe1A—C9A—C10A165.0 (2)Fe1B—C6B—C10B—C9B60.09 (19)
C8A—Fe1A—C9A—C10A118.7 (2)C7B—C6B—C10B—Fe1B59.65 (17)
C3A—Fe1A—C9A—C10A118.85 (15)C1B—Fe1B—C10B—C9B178.55 (16)
C7A—Fe1A—C9A—C10A81.06 (16)C6B—Fe1B—C10B—C9B118.9 (2)
C4A—Fe1A—C9A—C10A161.41 (15)C7B—Fe1B—C10B—C9B81.11 (18)
C7A—C6A—C10A—C9A0.4 (3)C5B—Fe1B—C10B—C9B139.44 (17)
Fe1A—C6A—C10A—C9A59.19 (16)C4B—Fe1B—C10B—C9B95.88 (18)
C7A—C6A—C10A—Fe1A59.59 (16)C8B—Fe1B—C10B—C9B37.64 (17)
C8A—C9A—C10A—C6A0.0 (3)C3B—Fe1B—C10B—C9B59.3 (2)
Fe1A—C9A—C10A—C6A59.16 (16)C1B—Fe1B—C10B—C6B62.6 (2)
C8A—C9A—C10A—Fe1A59.17 (16)C7B—Fe1B—C10B—C6B37.78 (17)
C1A—Fe1A—C10A—C6A76.96 (17)C5B—Fe1B—C10B—C6B101.68 (18)
C2A—Fe1A—C10A—C6A118.86 (16)C4B—Fe1B—C10B—C6B145.24 (17)
C5A—Fe1A—C10A—C6A43.2 (4)C9B—Fe1B—C10B—C6B118.9 (2)
C8A—Fe1A—C10A—C6A81.68 (16)C8B—Fe1B—C10B—C6B81.25 (18)
C3A—Fe1A—C10A—C6A160.75 (15)C3B—Fe1B—C10B—C6B178.19 (18)
C7A—Fe1A—C10A—C6A37.82 (15)
(III) 1-Iodoferrocene top
Crystal data top
[Fe(C5H5)(C5H4I)]Z = 4
Mr = 311.92F(000) = 592
Triclinic, P1Dx = 2.195 Mg m3
Hall symbol: -P 1Melting point: 319 K
a = 7.6372 (19) ÅMo Kα radiation, λ = 0.71073 Å
b = 11.371 (3) ÅCell parameters from 3351 reflections
c = 11.694 (3) Åθ = 2.7–27.5°
α = 72.220 (3)°µ = 4.81 mm1
β = 80.196 (3)°T = 100 K
γ = 79.577 (3)°Prism, orange
V = 943.8 (4) Å30.40 × 0.30 × 0.20 mm
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
4676 independent reflections
Radiation source: fine-focus sealed tube4314 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
ϕ and ω scansθmax = 28.3°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 1010
Tmin = 0.181, Tmax = 0.373k = 1515
13091 measured reflectionsl = 1515
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)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.03P)2 + 0.4057P]
where P = (Fo2 + 2Fc2)/3
4676 reflections(Δ/σ)max = 0.001
217 parametersΔρmax = 0.66 e Å3
0 restraintsΔρmin = 1.89 e Å3
Crystal data top
[Fe(C5H5)(C5H4I)]γ = 79.577 (3)°
Mr = 311.92V = 943.8 (4) Å3
Triclinic, P1Z = 4
a = 7.6372 (19) ÅMo Kα radiation
b = 11.371 (3) ŵ = 4.81 mm1
c = 11.694 (3) ÅT = 100 K
α = 72.220 (3)°0.40 × 0.30 × 0.20 mm
β = 80.196 (3)°
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
4676 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
4314 reflections with I > 2σ(I)
Tmin = 0.181, Tmax = 0.373Rint = 0.031
13091 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0300 restraints
wR(F2) = 0.083H-atom parameters constrained
S = 1.01Δρmax = 0.66 e Å3
4676 reflectionsΔρmin = 1.89 e Å3
217 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
I1A0.64905 (3)0.928476 (18)0.182878 (18)0.02666 (8)
I1B0.69058 (3)0.84603 (2)0.547285 (18)0.02842 (8)
Fe1A0.37028 (5)0.67179 (3)0.29520 (4)0.01574 (9)
Fe1B0.94782 (5)0.74468 (3)0.81172 (4)0.01523 (9)
C5B0.6867 (4)0.7157 (3)0.8266 (3)0.0205 (5)
H5BA0.57730.77100.84940.025*
C2A0.4335 (4)0.7543 (3)0.1135 (3)0.0219 (6)
H2AA0.35950.82510.06060.026*
C1A0.5665 (4)0.7638 (2)0.1822 (2)0.0181 (5)
C2B0.9274 (4)0.6288 (3)0.7129 (3)0.0200 (5)
H2BA1.01360.61260.64300.024*
C3B0.9312 (4)0.5611 (3)0.8374 (3)0.0221 (6)
H3BA1.02330.48940.87040.026*
C5A0.6399 (4)0.6411 (3)0.2461 (3)0.0232 (6)
H5AA0.73500.61960.30110.028*
C3A0.4254 (4)0.6243 (3)0.1361 (3)0.0247 (6)
H3AA0.34330.58800.10220.030*
C1B0.7754 (4)0.7236 (3)0.7074 (3)0.0196 (5)
C8A0.1154 (4)0.6340 (3)0.3652 (3)0.0240 (6)
H8AA0.03510.60030.32740.029*
C4A0.5529 (4)0.5549 (3)0.2173 (3)0.0259 (6)
H4AA0.57540.46210.24940.031*
C7A0.1248 (4)0.7629 (3)0.3474 (3)0.0222 (6)
H7AA0.05320.83510.29440.027*
C4B0.7850 (4)0.6145 (3)0.9075 (3)0.0216 (6)
H4BA0.75680.58660.99760.026*
C9A0.2397 (4)0.5622 (3)0.4464 (3)0.0257 (6)
H9AA0.26200.46910.47580.031*
C7B1.1818 (4)0.8194 (3)0.7420 (3)0.0255 (6)
H7BA1.26940.80000.67400.031*
C10A0.3274 (4)0.6458 (3)0.4781 (3)0.0265 (6)
H10A0.42220.62170.53360.032*
C6B1.0309 (4)0.9150 (3)0.7301 (3)0.0267 (6)
H6BA0.99490.97500.65270.032*
C6A0.2580 (4)0.7702 (3)0.4159 (3)0.0233 (6)
H6AA0.29530.84840.42030.028*
C10B0.9406 (4)0.9095 (3)0.8492 (3)0.0288 (7)
H10B0.82990.96500.86960.035*
C9B1.0358 (4)0.8108 (3)0.9336 (3)0.0285 (7)
H9BA1.00310.78461.02340.034*
C8B1.1841 (4)0.7546 (3)0.8673 (3)0.0269 (6)
H8BA1.27350.68220.90250.032*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I1A0.02934 (13)0.02810 (12)0.02520 (12)0.01530 (9)0.00262 (9)0.00529 (9)
I1B0.02169 (12)0.03841 (13)0.02158 (12)0.00490 (9)0.00617 (8)0.00094 (9)
Fe1A0.01443 (19)0.01636 (18)0.01516 (19)0.00250 (14)0.00015 (14)0.00328 (14)
Fe1B0.01315 (19)0.01628 (17)0.0173 (2)0.00397 (14)0.00033 (15)0.00597 (15)
C5B0.0145 (13)0.0263 (13)0.0210 (14)0.0064 (10)0.0001 (11)0.0062 (11)
C2A0.0251 (14)0.0244 (13)0.0154 (13)0.0069 (11)0.0011 (11)0.0034 (10)
C1A0.0184 (13)0.0185 (12)0.0168 (13)0.0068 (10)0.0006 (10)0.0034 (10)
C2B0.0197 (13)0.0198 (12)0.0233 (14)0.0060 (10)0.0002 (11)0.0097 (11)
C3B0.0243 (14)0.0162 (11)0.0272 (15)0.0078 (10)0.0015 (12)0.0063 (11)
C5A0.0172 (13)0.0262 (13)0.0205 (14)0.0014 (11)0.0031 (11)0.0036 (11)
C3A0.0338 (17)0.0258 (14)0.0161 (14)0.0127 (12)0.0041 (12)0.0070 (11)
C1B0.0170 (13)0.0212 (12)0.0203 (14)0.0062 (10)0.0022 (11)0.0037 (10)
C8A0.0168 (13)0.0226 (13)0.0331 (17)0.0032 (10)0.0012 (12)0.0108 (12)
C4A0.0308 (16)0.0214 (13)0.0208 (14)0.0037 (12)0.0103 (12)0.0065 (11)
C7A0.0188 (13)0.0179 (12)0.0288 (15)0.0002 (10)0.0016 (11)0.0074 (11)
C4B0.0207 (14)0.0235 (13)0.0199 (14)0.0090 (11)0.0010 (11)0.0027 (11)
C9A0.0245 (15)0.0218 (13)0.0226 (15)0.0014 (11)0.0090 (12)0.0019 (11)
C7B0.0188 (14)0.0318 (15)0.0308 (16)0.0134 (12)0.0010 (12)0.0126 (13)
C10A0.0226 (14)0.0377 (16)0.0143 (13)0.0007 (12)0.0029 (11)0.0052 (12)
C6B0.0305 (16)0.0191 (12)0.0320 (16)0.0116 (11)0.0028 (13)0.0056 (12)
C6A0.0212 (14)0.0275 (14)0.0232 (15)0.0048 (11)0.0038 (11)0.0128 (12)
C10B0.0293 (16)0.0251 (14)0.0378 (18)0.0071 (12)0.0000 (14)0.0178 (13)
C9B0.0293 (16)0.0372 (16)0.0265 (16)0.0113 (13)0.0042 (13)0.0158 (13)
C8B0.0212 (14)0.0345 (15)0.0306 (16)0.0098 (12)0.0065 (12)0.0121 (13)
Geometric parameters (Å, º) top
I1A—C1A2.083 (3)C2B—C1B1.430 (4)
I1B—C1B2.088 (3)C2B—H2BA1.0000
Fe1A—C1A2.034 (3)C3B—C4B1.427 (4)
Fe1A—C5A2.037 (3)C3B—H3BA1.0000
Fe1A—C4A2.043 (3)C5A—C4A1.424 (5)
Fe1A—C9A2.044 (3)C5A—H5AA1.0000
Fe1A—C10A2.044 (3)C3A—C4A1.432 (5)
Fe1A—C6A2.045 (3)C3A—H3AA1.0000
Fe1A—C8A2.047 (3)C8A—C9A1.422 (4)
Fe1A—C3A2.048 (3)C8A—C7A1.429 (4)
Fe1A—C2A2.056 (3)C8A—H8AA1.0000
Fe1A—C7A2.063 (3)C4A—H4AA1.0000
Fe1B—C1B2.030 (3)C7A—C6A1.425 (4)
Fe1B—C10B2.040 (3)C7A—H7AA1.0000
Fe1B—C2B2.040 (3)C4B—H4BA1.0000
Fe1B—C3B2.041 (3)C9A—C10A1.421 (5)
Fe1B—C4B2.042 (3)C9A—H9AA1.0000
Fe1B—C6B2.043 (3)C7B—C8B1.427 (5)
Fe1B—C5B2.050 (3)C7B—C6B1.428 (4)
Fe1B—C7B2.051 (3)C7B—H7BA1.0000
Fe1B—C8B2.051 (3)C10A—C6A1.429 (4)
Fe1B—C9B2.052 (3)C10A—H10A1.0000
C5B—C1B1.427 (4)C6B—C10B1.433 (5)
C5B—C4B1.431 (4)C6B—H6BA1.0000
C5B—H5BA1.0000C6A—H6AA1.0000
C2A—C3A1.431 (4)C10B—C9B1.427 (5)
C2A—C1A1.436 (4)C10B—H10B1.0000
C2A—H2AA1.0000C9B—C8B1.426 (5)
C1A—C5A1.429 (4)C9B—H9BA1.0000
C2B—C3B1.427 (4)C8B—H8BA1.0000
C1A—Fe1A—C5A41.10 (11)C5A—C1A—I1A125.3 (2)
C1A—Fe1A—C4A68.75 (12)C2A—C1A—I1A125.9 (2)
C5A—Fe1A—C4A40.83 (13)Fe1A—C1A—I1A128.33 (14)
C1A—Fe1A—C9A160.50 (12)C3B—C2B—C1B106.6 (3)
C5A—Fe1A—C9A123.31 (12)C3B—C2B—Fe1B69.55 (16)
C4A—Fe1A—C9A106.93 (12)C1B—C2B—Fe1B69.04 (16)
C1A—Fe1A—C10A124.35 (13)C3B—C2B—H2BA126.7
C5A—Fe1A—C10A107.95 (13)C1B—C2B—H2BA126.7
C4A—Fe1A—C10A122.34 (13)Fe1B—C2B—H2BA126.7
C9A—Fe1A—C10A40.68 (14)C4B—C3B—C2B108.8 (3)
C1A—Fe1A—C6A108.00 (12)C4B—C3B—Fe1B69.60 (16)
C5A—Fe1A—C6A122.91 (12)C2B—C3B—Fe1B69.51 (15)
C4A—Fe1A—C6A158.72 (13)C4B—C3B—H3BA125.6
C9A—Fe1A—C6A68.72 (12)C2B—C3B—H3BA125.6
C10A—Fe1A—C6A40.90 (12)Fe1B—C3B—H3BA125.6
C1A—Fe1A—C8A157.73 (12)C4A—C5A—C1A107.6 (3)
C5A—Fe1A—C8A159.27 (12)C4A—C5A—Fe1A69.81 (17)
C4A—Fe1A—C8A122.49 (12)C1A—C5A—Fe1A69.31 (16)
C9A—Fe1A—C8A40.70 (13)C4A—C5A—H5AA126.2
C10A—Fe1A—C8A68.46 (13)C1A—C5A—H5AA126.2
C6A—Fe1A—C8A68.65 (12)Fe1A—C5A—H5AA126.2
C1A—Fe1A—C3A68.73 (12)C2A—C3A—C4A108.4 (3)
C5A—Fe1A—C3A68.99 (13)C2A—C3A—Fe1A69.90 (17)
C4A—Fe1A—C3A40.98 (13)C4A—C3A—Fe1A69.35 (17)
C9A—Fe1A—C3A121.30 (13)C2A—C3A—H3AA125.8
C10A—Fe1A—C3A157.75 (13)C4A—C3A—H3AA125.8
C6A—Fe1A—C3A159.25 (13)Fe1A—C3A—H3AA125.8
C8A—Fe1A—C3A106.19 (13)C5B—C1B—C2B109.5 (3)
C1A—Fe1A—C2A41.10 (11)C5B—C1B—Fe1B70.29 (16)
C5A—Fe1A—C2A69.37 (12)C2B—C1B—Fe1B69.83 (16)
C4A—Fe1A—C2A69.01 (12)C5B—C1B—I1B126.0 (2)
C9A—Fe1A—C2A156.91 (13)C2B—C1B—I1B124.4 (2)
C10A—Fe1A—C2A160.56 (13)Fe1B—C1B—I1B129.09 (14)
C6A—Fe1A—C2A123.27 (12)C9A—C8A—C7A108.1 (3)
C8A—Fe1A—C2A120.98 (12)C9A—C8A—Fe1A69.54 (17)
C3A—Fe1A—C2A40.82 (11)C7A—C8A—Fe1A70.27 (17)
C1A—Fe1A—C7A122.48 (11)C9A—C8A—H8AA126.0
C5A—Fe1A—C7A158.80 (12)C7A—C8A—H8AA126.0
C4A—Fe1A—C7A159.00 (13)Fe1A—C8A—H8AA126.0
C9A—Fe1A—C7A68.37 (12)C5A—C4A—C3A108.2 (3)
C10A—Fe1A—C7A68.31 (12)C5A—C4A—Fe1A69.36 (16)
C6A—Fe1A—C7A40.60 (12)C3A—C4A—Fe1A69.68 (17)
C8A—Fe1A—C7A40.69 (11)C5A—C4A—H4AA125.9
C3A—Fe1A—C7A122.58 (13)C3A—C4A—H4AA125.9
C2A—Fe1A—C7A106.84 (12)Fe1A—C4A—H4AA125.9
C1B—Fe1B—C10B121.64 (13)C6A—C7A—C8A107.9 (3)
C1B—Fe1B—C2B41.13 (11)C6A—C7A—Fe1A69.05 (16)
C10B—Fe1B—C2B157.49 (13)C8A—C7A—Fe1A69.05 (16)
C1B—Fe1B—C3B68.48 (11)C6A—C7A—H7AA126.0
C10B—Fe1B—C3B160.10 (14)C8A—C7A—H7AA126.0
C2B—Fe1B—C3B40.94 (12)Fe1A—C7A—H7AA126.0
C1B—Fe1B—C4B68.66 (12)C3B—C4B—C5B108.1 (3)
C10B—Fe1B—C4B123.17 (13)C3B—C4B—Fe1B69.50 (16)
C2B—Fe1B—C4B69.30 (12)C5B—C4B—Fe1B69.82 (16)
C3B—Fe1B—C4B40.90 (12)C3B—C4B—H4BA125.9
C1B—Fe1B—C6B106.74 (12)C5B—C4B—H4BA125.9
C10B—Fe1B—C6B41.10 (13)Fe1B—C4B—H4BA125.9
C2B—Fe1B—C6B121.10 (13)C10A—C9A—C8A108.1 (3)
C3B—Fe1B—C6B157.64 (13)C10A—C9A—Fe1A69.70 (17)
C4B—Fe1B—C6B159.69 (12)C8A—C9A—Fe1A69.76 (17)
C1B—Fe1B—C5B40.94 (11)C10A—C9A—H9AA126.0
C10B—Fe1B—C5B106.64 (13)C8A—C9A—H9AA126.0
C2B—Fe1B—C5B69.54 (12)Fe1A—C9A—H9AA126.0
C3B—Fe1B—C5B68.87 (12)C8B—C7B—C6B108.2 (3)
C4B—Fe1B—C5B40.93 (11)C8B—C7B—Fe1B69.65 (17)
C6B—Fe1B—C5B122.74 (12)C6B—C7B—Fe1B69.26 (17)
C1B—Fe1B—C7B123.31 (12)C8B—C7B—H7BA125.9
C10B—Fe1B—C7B68.71 (13)C6B—C7B—H7BA125.9
C2B—Fe1B—C7B106.75 (12)Fe1B—C7B—H7BA125.9
C3B—Fe1B—C7B122.23 (13)C9A—C10A—C6A108.2 (3)
C4B—Fe1B—C7B158.17 (13)C9A—C10A—Fe1A69.63 (17)
C6B—Fe1B—C7B40.82 (13)C6A—C10A—Fe1A69.59 (17)
C5B—Fe1B—C7B159.61 (12)C9A—C10A—H10A125.9
C1B—Fe1B—C8B159.95 (13)C6A—C10A—H10A125.9
C10B—Fe1B—C8B68.66 (13)Fe1A—C10A—H10A125.9
C2B—Fe1B—C8B123.15 (12)C7B—C6B—C10B107.6 (3)
C3B—Fe1B—C8B107.80 (13)C7B—C6B—Fe1B69.92 (17)
C4B—Fe1B—C8B122.31 (13)C10B—C6B—Fe1B69.35 (17)
C6B—Fe1B—C8B68.78 (13)C7B—C6B—H6BA126.2
C5B—Fe1B—C8B157.94 (13)C10B—C6B—H6BA126.2
C7B—Fe1B—C8B40.70 (13)Fe1B—C6B—H6BA126.2
C1B—Fe1B—C9B157.77 (13)C7A—C6A—C10A107.8 (3)
C10B—Fe1B—C9B40.81 (14)C7A—C6A—Fe1A70.36 (17)
C2B—Fe1B—C9B159.94 (13)C10A—C6A—Fe1A69.51 (17)
C3B—Fe1B—C9B123.85 (13)C7A—C6A—H6AA126.1
C4B—Fe1B—C9B107.48 (13)C10A—C6A—H6AA126.1
C6B—Fe1B—C9B68.87 (14)Fe1A—C6A—H6AA126.1
C5B—Fe1B—C9B121.81 (13)C9B—C10B—C6B108.1 (3)
C7B—Fe1B—C9B68.48 (13)C9B—C10B—Fe1B70.04 (17)
C8B—Fe1B—C9B40.66 (13)C6B—C10B—Fe1B69.55 (16)
C1B—C5B—C4B107.0 (2)C9B—C10B—H10B125.9
C1B—C5B—Fe1B68.78 (15)C6B—C10B—H10B125.9
C4B—C5B—Fe1B69.24 (16)Fe1B—C10B—H10B125.9
C1B—C5B—H5BA126.5C8B—C9B—C10B108.0 (3)
C4B—C5B—H5BA126.5C8B—C9B—Fe1B69.65 (17)
Fe1B—C5B—H5BA126.5C10B—C9B—Fe1B69.15 (17)
C3A—C2A—C1A107.0 (3)C8B—C9B—H9BA126.0
C3A—C2A—Fe1A69.28 (17)C10B—C9B—H9BA126.0
C1A—C2A—Fe1A68.62 (16)Fe1B—C9B—H9BA126.0
C3A—C2A—H2AA126.5C9B—C8B—C7B108.1 (3)
C1A—C2A—H2AA126.5C9B—C8B—Fe1B69.69 (17)
Fe1A—C2A—H2AA126.5C7B—C8B—Fe1B69.65 (17)
C5A—C1A—C2A108.8 (2)C9B—C8B—H8BA126.0
C5A—C1A—Fe1A69.59 (16)C7B—C8B—H8BA126.0
C2A—C1A—Fe1A70.28 (16)Fe1B—C8B—H8BA126.0
C10B—Fe1B—C5B—C1B119.40 (18)C5A—Fe1A—C4A—C3A119.7 (2)
C2B—Fe1B—C5B—C1B37.17 (16)C9A—Fe1A—C4A—C3A118.54 (19)
C3B—Fe1B—C5B—C1B81.10 (18)C10A—Fe1A—C4A—C3A160.33 (18)
C4B—Fe1B—C5B—C1B118.8 (2)C6A—Fe1A—C4A—C3A166.8 (3)
C6B—Fe1B—C5B—C1B77.4 (2)C8A—Fe1A—C4A—C3A76.8 (2)
C7B—Fe1B—C5B—C1B45.9 (4)C2A—Fe1A—C4A—C3A37.40 (17)
C8B—Fe1B—C5B—C1B166.5 (3)C7A—Fe1A—C4A—C3A44.9 (4)
C9B—Fe1B—C5B—C1B161.32 (18)C9A—C8A—C7A—C6A1.2 (3)
C1B—Fe1B—C5B—C4B118.8 (2)Fe1A—C8A—C7A—C6A58.3 (2)
C10B—Fe1B—C5B—C4B121.80 (19)C9A—C8A—C7A—Fe1A59.5 (2)
C2B—Fe1B—C5B—C4B81.63 (18)C1A—Fe1A—C7A—C6A79.6 (2)
C3B—Fe1B—C5B—C4B37.70 (17)C5A—Fe1A—C7A—C6A45.6 (4)
C6B—Fe1B—C5B—C4B163.82 (18)C4A—Fe1A—C7A—C6A163.0 (3)
C7B—Fe1B—C5B—C4B164.7 (3)C9A—Fe1A—C7A—C6A82.1 (2)
C8B—Fe1B—C5B—C4B47.7 (4)C10A—Fe1A—C7A—C6A38.19 (18)
C9B—Fe1B—C5B—C4B79.9 (2)C8A—Fe1A—C7A—C6A119.9 (3)
C1A—Fe1A—C2A—C3A118.9 (2)C3A—Fe1A—C7A—C6A163.69 (17)
C5A—Fe1A—C2A—C3A81.4 (2)C2A—Fe1A—C7A—C6A121.85 (18)
C4A—Fe1A—C2A—C3A37.54 (19)C1A—Fe1A—C7A—C8A160.43 (18)
C9A—Fe1A—C2A—C3A46.5 (4)C5A—Fe1A—C7A—C8A165.5 (3)
C10A—Fe1A—C2A—C3A166.9 (3)C4A—Fe1A—C7A—C8A43.0 (4)
C6A—Fe1A—C2A—C3A162.07 (18)C9A—Fe1A—C7A—C8A37.83 (19)
C8A—Fe1A—C2A—C3A78.6 (2)C10A—Fe1A—C7A—C8A81.7 (2)
C7A—Fe1A—C2A—C3A120.68 (19)C6A—Fe1A—C7A—C8A119.9 (3)
C5A—Fe1A—C2A—C1A37.51 (16)C3A—Fe1A—C7A—C8A76.4 (2)
C4A—Fe1A—C2A—C1A81.34 (18)C2A—Fe1A—C7A—C8A118.21 (19)
C9A—Fe1A—C2A—C1A165.3 (3)C2B—C3B—C4B—C5B0.8 (3)
C10A—Fe1A—C2A—C1A48.0 (4)Fe1B—C3B—C4B—C5B59.4 (2)
C6A—Fe1A—C2A—C1A79.05 (19)C2B—C3B—C4B—Fe1B58.56 (19)
C8A—Fe1A—C2A—C1A162.51 (16)C1B—C5B—C4B—C3B0.5 (3)
C3A—Fe1A—C2A—C1A118.9 (2)Fe1B—C5B—C4B—C3B59.16 (19)
C7A—Fe1A—C2A—C1A120.44 (17)C1B—C5B—C4B—Fe1B58.65 (19)
C3A—C2A—C1A—C5A0.2 (3)C1B—Fe1B—C4B—C3B81.34 (18)
Fe1A—C2A—C1A—C5A59.1 (2)C10B—Fe1B—C4B—C3B163.98 (18)
C3A—C2A—C1A—Fe1A58.9 (2)C2B—Fe1B—C4B—C3B37.14 (17)
C3A—C2A—C1A—I1A177.5 (2)C6B—Fe1B—C4B—C3B161.9 (3)
Fe1A—C2A—C1A—I1A123.6 (2)C5B—Fe1B—C4B—C3B119.4 (2)
C4A—Fe1A—C1A—C5A37.89 (18)C7B—Fe1B—C4B—C3B46.3 (4)
C9A—Fe1A—C1A—C5A42.8 (4)C8B—Fe1B—C4B—C3B79.8 (2)
C10A—Fe1A—C1A—C5A77.5 (2)C9B—Fe1B—C4B—C3B121.89 (19)
C6A—Fe1A—C1A—C5A119.77 (18)C1B—Fe1B—C4B—C5B38.06 (16)
C8A—Fe1A—C1A—C5A162.7 (3)C10B—Fe1B—C4B—C5B76.6 (2)
C3A—Fe1A—C1A—C5A82.01 (19)C2B—Fe1B—C4B—C5B82.26 (18)
C2A—Fe1A—C1A—C5A119.9 (2)C3B—Fe1B—C4B—C5B119.4 (2)
C7A—Fe1A—C1A—C5A162.07 (18)C6B—Fe1B—C4B—C5B42.5 (4)
C5A—Fe1A—C1A—C2A119.9 (2)C7B—Fe1B—C4B—C5B165.7 (3)
C4A—Fe1A—C1A—C2A82.01 (18)C8B—Fe1B—C4B—C5B160.82 (18)
C9A—Fe1A—C1A—C2A162.7 (3)C9B—Fe1B—C4B—C5B118.71 (18)
C10A—Fe1A—C1A—C2A162.55 (17)C7A—C8A—C9A—C10A0.6 (3)
C6A—Fe1A—C1A—C2A120.33 (17)Fe1A—C8A—C9A—C10A59.4 (2)
C8A—Fe1A—C1A—C2A42.8 (4)C7A—C8A—C9A—Fe1A60.0 (2)
C3A—Fe1A—C1A—C2A37.89 (17)C1A—Fe1A—C9A—C10A46.2 (4)
C7A—Fe1A—C1A—C2A78.0 (2)C5A—Fe1A—C9A—C10A78.5 (2)
C5A—Fe1A—C1A—I1A119.4 (3)C4A—Fe1A—C9A—C10A120.25 (19)
C4A—Fe1A—C1A—I1A157.3 (2)C6A—Fe1A—C9A—C10A37.69 (18)
C9A—Fe1A—C1A—I1A76.6 (4)C8A—Fe1A—C9A—C10A119.3 (2)
C10A—Fe1A—C1A—I1A41.9 (2)C3A—Fe1A—C9A—C10A162.64 (18)
C6A—Fe1A—C1A—I1A0.4 (2)C2A—Fe1A—C9A—C10A163.7 (3)
C8A—Fe1A—C1A—I1A77.8 (4)C7A—Fe1A—C9A—C10A81.46 (19)
C3A—Fe1A—C1A—I1A158.6 (2)C1A—Fe1A—C9A—C8A165.5 (3)
C2A—Fe1A—C1A—I1A120.7 (2)C5A—Fe1A—C9A—C8A162.20 (18)
C7A—Fe1A—C1A—I1A42.7 (2)C4A—Fe1A—C9A—C8A120.48 (19)
C1B—Fe1B—C2B—C3B118.0 (2)C10A—Fe1A—C9A—C8A119.3 (2)
C10B—Fe1B—C2B—C3B165.1 (3)C6A—Fe1A—C9A—C8A81.58 (19)
C4B—Fe1B—C2B—C3B37.11 (18)C3A—Fe1A—C9A—C8A78.1 (2)
C6B—Fe1B—C2B—C3B162.35 (18)C2A—Fe1A—C9A—C8A44.4 (4)
C5B—Fe1B—C2B—C3B80.97 (18)C7A—Fe1A—C9A—C8A37.82 (17)
C7B—Fe1B—C2B—C3B120.20 (19)C1B—Fe1B—C7B—C8B163.70 (18)
C8B—Fe1B—C2B—C3B78.7 (2)C10B—Fe1B—C7B—C8B81.6 (2)
C9B—Fe1B—C2B—C3B47.2 (4)C2B—Fe1B—C7B—C8B121.73 (19)
C10B—Fe1B—C2B—C1B47.1 (4)C3B—Fe1B—C7B—C8B79.7 (2)
C3B—Fe1B—C2B—C1B118.0 (2)C4B—Fe1B—C7B—C8B45.7 (4)
C4B—Fe1B—C2B—C1B80.87 (18)C6B—Fe1B—C7B—C8B119.8 (3)
C6B—Fe1B—C2B—C1B79.7 (2)C5B—Fe1B—C7B—C8B162.1 (3)
C5B—Fe1B—C2B—C1B37.01 (17)C9B—Fe1B—C7B—C8B37.63 (19)
C7B—Fe1B—C2B—C1B121.82 (18)C1B—Fe1B—C7B—C6B76.5 (2)
C8B—Fe1B—C2B—C1B163.31 (18)C10B—Fe1B—C7B—C6B38.2 (2)
C9B—Fe1B—C2B—C1B165.2 (3)C2B—Fe1B—C7B—C6B118.5 (2)
C1B—C2B—C3B—C4B0.8 (3)C3B—Fe1B—C7B—C6B160.50 (19)
Fe1B—C2B—C3B—C4B58.61 (19)C4B—Fe1B—C7B—C6B165.5 (3)
C1B—C2B—C3B—Fe1B59.37 (19)C5B—Fe1B—C7B—C6B42.3 (4)
C1B—Fe1B—C3B—C4B81.82 (18)C8B—Fe1B—C7B—C6B119.8 (3)
C10B—Fe1B—C3B—C4B42.8 (4)C9B—Fe1B—C7B—C6B82.2 (2)
C2B—Fe1B—C3B—C4B120.5 (2)C8A—C9A—C10A—C6A0.3 (3)
C6B—Fe1B—C3B—C4B163.5 (3)Fe1A—C9A—C10A—C6A59.1 (2)
C5B—Fe1B—C3B—C4B37.73 (17)C8A—C9A—C10A—Fe1A59.4 (2)
C7B—Fe1B—C3B—C4B161.48 (18)C1A—Fe1A—C10A—C9A163.02 (17)
C8B—Fe1B—C3B—C4B119.12 (18)C5A—Fe1A—C10A—C9A120.59 (18)
C9B—Fe1B—C3B—C4B77.2 (2)C4A—Fe1A—C10A—C9A78.0 (2)
C1B—Fe1B—C3B—C2B38.64 (17)C6A—Fe1A—C10A—C9A119.5 (3)
C10B—Fe1B—C3B—C2B163.2 (3)C8A—Fe1A—C10A—C9A37.70 (17)
C4B—Fe1B—C3B—C2B120.5 (2)C3A—Fe1A—C10A—C9A42.3 (4)
C6B—Fe1B—C3B—C2B43.0 (4)C2A—Fe1A—C10A—C9A160.7 (3)
C5B—Fe1B—C3B—C2B82.73 (18)C7A—Fe1A—C10A—C9A81.62 (18)
C7B—Fe1B—C3B—C2B78.1 (2)C1A—Fe1A—C10A—C6A77.4 (2)
C8B—Fe1B—C3B—C2B120.42 (18)C5A—Fe1A—C10A—C6A119.88 (18)
C9B—Fe1B—C3B—C2B162.35 (18)C4A—Fe1A—C10A—C6A162.47 (18)
C2A—C1A—C5A—C4A0.0 (3)C9A—Fe1A—C10A—C6A119.5 (3)
Fe1A—C1A—C5A—C4A59.5 (2)C8A—Fe1A—C10A—C6A81.83 (19)
I1A—C1A—C5A—C4A177.3 (2)C3A—Fe1A—C10A—C6A161.9 (3)
C2A—C1A—C5A—Fe1A59.5 (2)C2A—Fe1A—C10A—C6A41.1 (4)
I1A—C1A—C5A—Fe1A123.2 (2)C7A—Fe1A—C10A—C6A37.91 (17)
C1A—Fe1A—C5A—C4A118.9 (2)C8B—C7B—C6B—C10B0.4 (3)
C9A—Fe1A—C5A—C4A76.8 (2)Fe1B—C7B—C6B—C10B59.3 (2)
C10A—Fe1A—C5A—C4A119.02 (19)C8B—C7B—C6B—Fe1B58.9 (2)
C6A—Fe1A—C5A—C4A161.57 (18)C1B—Fe1B—C6B—C7B121.94 (19)
C8A—Fe1A—C5A—C4A42.6 (4)C10B—Fe1B—C6B—C7B118.8 (3)
C3A—Fe1A—C5A—C4A37.59 (18)C2B—Fe1B—C6B—C7B79.4 (2)
C2A—Fe1A—C5A—C4A81.39 (19)C3B—Fe1B—C6B—C7B47.9 (4)
C7A—Fe1A—C5A—C4A164.8 (3)C4B—Fe1B—C6B—C7B164.4 (3)
C4A—Fe1A—C5A—C1A118.9 (2)C5B—Fe1B—C6B—C7B163.83 (18)
C9A—Fe1A—C5A—C1A164.25 (17)C8B—Fe1B—C6B—C7B37.37 (19)
C10A—Fe1A—C5A—C1A122.07 (18)C9B—Fe1B—C6B—C7B81.1 (2)
C6A—Fe1A—C5A—C1A79.5 (2)C1B—Fe1B—C6B—C10B119.24 (19)
C8A—Fe1A—C5A—C1A161.5 (3)C2B—Fe1B—C6B—C10B161.75 (19)
C3A—Fe1A—C5A—C1A81.32 (18)C3B—Fe1B—C6B—C10B166.8 (3)
C2A—Fe1A—C5A—C1A37.51 (16)C4B—Fe1B—C6B—C10B45.6 (4)
C7A—Fe1A—C5A—C1A45.9 (4)C5B—Fe1B—C6B—C10B77.4 (2)
C1A—C2A—C3A—C4A0.3 (3)C7B—Fe1B—C6B—C10B118.8 (3)
Fe1A—C2A—C3A—C4A58.8 (2)C8B—Fe1B—C6B—C10B81.4 (2)
C1A—C2A—C3A—Fe1A58.5 (2)C9B—Fe1B—C6B—C10B37.7 (2)
C1A—Fe1A—C3A—C2A38.15 (17)C8A—C7A—C6A—C10A1.4 (3)
C5A—Fe1A—C3A—C2A82.37 (19)Fe1A—C7A—C6A—C10A59.7 (2)
C4A—Fe1A—C3A—C2A119.8 (3)C8A—C7A—C6A—Fe1A58.3 (2)
C9A—Fe1A—C3A—C2A160.56 (18)C9A—C10A—C6A—C7A1.1 (3)
C10A—Fe1A—C3A—C2A168.5 (3)Fe1A—C10A—C6A—C7A60.2 (2)
C6A—Fe1A—C3A—C2A46.6 (4)C9A—C10A—C6A—Fe1A59.1 (2)
C8A—Fe1A—C3A—C2A118.93 (18)C1A—Fe1A—C6A—C7A119.25 (17)
C7A—Fe1A—C3A—C2A77.6 (2)C5A—Fe1A—C6A—C7A162.08 (17)
C1A—Fe1A—C3A—C4A81.68 (19)C4A—Fe1A—C6A—C7A163.2 (3)
C5A—Fe1A—C3A—C4A37.46 (18)C9A—Fe1A—C6A—C7A81.18 (19)
C9A—Fe1A—C3A—C4A79.6 (2)C10A—Fe1A—C6A—C7A118.7 (3)
C10A—Fe1A—C3A—C4A48.7 (4)C8A—Fe1A—C6A—C7A37.34 (17)
C6A—Fe1A—C3A—C4A166.4 (3)C3A—Fe1A—C6A—C7A41.9 (4)
C8A—Fe1A—C3A—C4A121.25 (18)C2A—Fe1A—C6A—C7A76.5 (2)
C2A—Fe1A—C3A—C4A119.8 (3)C1A—Fe1A—C6A—C10A122.08 (19)
C7A—Fe1A—C3A—C4A162.53 (17)C5A—Fe1A—C6A—C10A79.3 (2)
C4B—C5B—C1B—C2B0.0 (3)C4A—Fe1A—C6A—C10A44.5 (4)
Fe1B—C5B—C1B—C2B59.0 (2)C9A—Fe1A—C6A—C10A37.49 (19)
C4B—C5B—C1B—Fe1B58.95 (19)C8A—Fe1A—C6A—C10A81.3 (2)
C4B—C5B—C1B—I1B176.5 (2)C3A—Fe1A—C6A—C10A160.6 (3)
Fe1B—C5B—C1B—I1B124.6 (2)C2A—Fe1A—C6A—C10A164.82 (18)
C3B—C2B—C1B—C5B0.4 (3)C7A—Fe1A—C6A—C10A118.7 (3)
Fe1B—C2B—C1B—C5B59.3 (2)C7B—C6B—C10B—C9B0.0 (3)
C3B—C2B—C1B—Fe1B59.70 (19)Fe1B—C6B—C10B—C9B59.7 (2)
C3B—C2B—C1B—I1B176.06 (19)C7B—C6B—C10B—Fe1B59.7 (2)
Fe1B—C2B—C1B—I1B124.2 (2)C1B—Fe1B—C10B—C9B161.82 (19)
C10B—Fe1B—C1B—C5B78.6 (2)C2B—Fe1B—C10B—C9B163.7 (3)
C2B—Fe1B—C1B—C5B120.6 (2)C3B—Fe1B—C10B—C9B45.9 (5)
C3B—Fe1B—C1B—C5B82.14 (18)C4B—Fe1B—C10B—C9B78.0 (2)
C4B—Fe1B—C1B—C5B38.05 (16)C6B—Fe1B—C10B—C9B119.2 (3)
C6B—Fe1B—C1B—C5B121.00 (18)C5B—Fe1B—C10B—C9B119.7 (2)
C7B—Fe1B—C1B—C5B162.59 (17)C7B—Fe1B—C10B—C9B81.3 (2)
C8B—Fe1B—C1B—C5B165.2 (3)C8B—Fe1B—C10B—C9B37.5 (2)
C9B—Fe1B—C1B—C5B46.0 (4)C1B—Fe1B—C10B—C6B79.0 (2)
C10B—Fe1B—C1B—C2B160.75 (18)C2B—Fe1B—C10B—C6B44.5 (4)
C3B—Fe1B—C1B—C2B38.47 (17)C3B—Fe1B—C10B—C6B165.2 (3)
C4B—Fe1B—C1B—C2B82.56 (18)C4B—Fe1B—C10B—C6B162.76 (18)
C6B—Fe1B—C1B—C2B118.39 (18)C5B—Fe1B—C10B—C6B121.06 (19)
C5B—Fe1B—C1B—C2B120.6 (2)C7B—Fe1B—C10B—C6B37.93 (19)
C7B—Fe1B—C1B—C2B76.8 (2)C8B—Fe1B—C10B—C6B81.8 (2)
C8B—Fe1B—C1B—C2B44.5 (4)C9B—Fe1B—C10B—C6B119.2 (3)
C9B—Fe1B—C1B—C2B166.6 (3)C6B—C10B—C9B—C8B0.3 (3)
C10B—Fe1B—C1B—I1B42.2 (2)Fe1B—C10B—C9B—C8B59.0 (2)
C2B—Fe1B—C1B—I1B118.5 (3)C6B—C10B—C9B—Fe1B59.3 (2)
C3B—Fe1B—C1B—I1B157.0 (2)C1B—Fe1B—C9B—C8B164.2 (3)
C4B—Fe1B—C1B—I1B158.9 (2)C10B—Fe1B—C9B—C8B119.6 (3)
C6B—Fe1B—C1B—I1B0.1 (2)C2B—Fe1B—C9B—C8B42.1 (5)
C5B—Fe1B—C1B—I1B120.9 (3)C3B—Fe1B—C9B—C8B77.5 (2)
C7B—Fe1B—C1B—I1B41.7 (2)C4B—Fe1B—C9B—C8B119.56 (19)
C8B—Fe1B—C1B—I1B74.0 (4)C6B—Fe1B—C9B—C8B81.6 (2)
C9B—Fe1B—C1B—I1B74.8 (4)C5B—Fe1B—C9B—C8B162.11 (18)
C1A—Fe1A—C8A—C9A167.2 (3)C7B—Fe1B—C9B—C8B37.66 (19)
C5A—Fe1A—C8A—C9A46.2 (4)C1B—Fe1B—C9B—C10B44.6 (4)
C4A—Fe1A—C8A—C9A77.8 (2)C2B—Fe1B—C9B—C10B161.7 (3)
C10A—Fe1A—C8A—C9A37.68 (18)C3B—Fe1B—C9B—C10B162.88 (19)
C6A—Fe1A—C8A—C9A81.8 (2)C4B—Fe1B—C9B—C10B120.9 (2)
C3A—Fe1A—C8A—C9A119.47 (19)C6B—Fe1B—C9B—C10B37.95 (19)
C2A—Fe1A—C8A—C9A161.33 (18)C5B—Fe1B—C9B—C10B78.3 (2)
C7A—Fe1A—C8A—C9A119.0 (3)C7B—Fe1B—C9B—C10B81.9 (2)
C1A—Fe1A—C8A—C7A48.2 (4)C8B—Fe1B—C9B—C10B119.6 (3)
C5A—Fe1A—C8A—C7A165.2 (3)C10B—C9B—C8B—C7B0.6 (3)
C4A—Fe1A—C8A—C7A163.15 (18)Fe1B—C9B—C8B—C7B59.3 (2)
C9A—Fe1A—C8A—C7A119.0 (3)C10B—C9B—C8B—Fe1B58.7 (2)
C10A—Fe1A—C8A—C7A81.36 (19)C6B—C7B—C8B—C9B0.6 (3)
C6A—Fe1A—C8A—C7A37.26 (18)Fe1B—C7B—C8B—C9B59.3 (2)
C3A—Fe1A—C8A—C7A121.49 (19)C6B—C7B—C8B—Fe1B58.7 (2)
C2A—Fe1A—C8A—C7A79.6 (2)C1B—Fe1B—C8B—C9B162.5 (3)
C1A—C5A—C4A—C3A0.2 (3)C10B—Fe1B—C8B—C9B37.6 (2)
Fe1A—C5A—C4A—C3A59.0 (2)C2B—Fe1B—C8B—C9B164.05 (19)
C1A—C5A—C4A—Fe1A59.2 (2)C3B—Fe1B—C8B—C9B121.6 (2)
C2A—C3A—C4A—C5A0.4 (3)C4B—Fe1B—C8B—C9B79.0 (2)
Fe1A—C3A—C4A—C5A58.8 (2)C6B—Fe1B—C8B—C9B81.9 (2)
C2A—C3A—C4A—Fe1A59.2 (2)C5B—Fe1B—C8B—C9B44.0 (4)
C1A—Fe1A—C4A—C5A38.13 (17)C7B—Fe1B—C8B—C9B119.3 (3)
C9A—Fe1A—C4A—C5A121.72 (19)C1B—Fe1B—C8B—C7B43.2 (4)
C10A—Fe1A—C4A—C5A79.9 (2)C10B—Fe1B—C8B—C7B81.7 (2)
C6A—Fe1A—C4A—C5A47.0 (4)C2B—Fe1B—C8B—C7B76.6 (2)
C8A—Fe1A—C4A—C5A163.50 (17)C3B—Fe1B—C8B—C7B119.05 (19)
C3A—Fe1A—C4A—C5A119.7 (2)C4B—Fe1B—C8B—C7B161.64 (18)
C2A—Fe1A—C4A—C5A82.34 (18)C6B—Fe1B—C8B—C7B37.48 (19)
C7A—Fe1A—C4A—C5A164.7 (3)C5B—Fe1B—C8B—C7B163.4 (3)
C1A—Fe1A—C4A—C3A81.61 (18)C9B—Fe1B—C8B—C7B119.3 (3)
(IV) 1-Iodoferrocene top
Crystal data top
[Fe(C5H5)(C5H4I)]F(000) = 592
Mr = 311.92Dx = 2.240 Mg m3
Monoclinic, PcMelting point: 319 K
Hall symbol: P -2ycMo Kα radiation, λ = 0.71073 Å
a = 6.2918 (10) ÅCell parameters from 6026 reflections
b = 9.7229 (15) Åθ = 2.5–30.6°
c = 15.146 (2) ŵ = 4.91 mm1
β = 93.437 (2)°T = 100 K
V = 924.9 (2) Å3Plate, yellow
Z = 40.14 × 0.11 × 0.09 mm
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
3972 independent reflections
Radiation source: fine-focus sealed tube3900 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
ϕ and ω scansθmax = 27.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 88
Tmin = 0.529, Tmax = 0.638k = 1212
8464 measured reflectionsl = 1919
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.018H-atom parameters constrained
wR(F2) = 0.041 w = 1/[σ2(Fo2) + (0.0172P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
3972 reflectionsΔρmax = 0.66 e Å3
217 parametersΔρmin = 0.47 e Å3
2 restraintsAbsolute structure: Flack (1983), with how many Friedel pairs?
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.003 (18)
Crystal data top
[Fe(C5H5)(C5H4I)]V = 924.9 (2) Å3
Mr = 311.92Z = 4
Monoclinic, PcMo Kα radiation
a = 6.2918 (10) ŵ = 4.91 mm1
b = 9.7229 (15) ÅT = 100 K
c = 15.146 (2) Å0.14 × 0.11 × 0.09 mm
β = 93.437 (2)°
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
3972 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
3900 reflections with I > 2σ(I)
Tmin = 0.529, Tmax = 0.638Rint = 0.021
8464 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.018H-atom parameters constrained
wR(F2) = 0.041Δρmax = 0.66 e Å3
S = 1.01Δρmin = 0.47 e Å3
3972 reflectionsAbsolute structure: Flack (1983), with how many Friedel pairs?
217 parametersAbsolute structure parameter: 0.003 (18)
2 restraints
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
I1B0.21233 (2)0.63085 (2)0.609138 (14)0.02010 (6)
I1A0.31766 (3)0.89140 (2)0.625631 (15)0.02199 (6)
Fe1B0.16968 (7)0.45820 (5)0.47099 (3)0.01423 (10)
Fe1A0.70365 (7)1.03920 (4)0.79283 (3)0.01487 (10)
C7B0.0624 (6)0.4973 (4)0.3431 (2)0.0213 (7)
H7BA0.07650.46610.31440.026*
C2A0.4477 (6)1.1475 (3)0.7417 (2)0.0203 (7)
H2AA0.30491.15410.76710.024*
C3A0.6226 (6)1.2376 (3)0.7588 (2)0.0208 (7)
H3AA0.62581.31810.80000.025*
C1A0.5132 (5)1.0469 (3)0.6809 (2)0.0168 (7)
C1B0.0042 (5)0.4727 (3)0.5783 (2)0.0157 (6)
C5B0.2150 (5)0.4667 (3)0.6061 (2)0.0181 (7)
H5BA0.29760.53810.64110.022*
C5A0.7262 (5)1.0734 (4)0.6608 (2)0.0171 (7)
H5AA0.81271.01920.61980.020*
C10B0.3159 (7)0.6259 (3)0.4206 (2)0.0205 (8)
H10B0.38770.70150.45590.025*
C6B0.0977 (7)0.6223 (3)0.3905 (2)0.0228 (8)
H6BA0.01100.69490.40040.027*
C3B0.1263 (5)0.2701 (3)0.5273 (2)0.0199 (7)
H3BA0.13820.17940.49690.024*
C4B0.2959 (6)0.3412 (4)0.5737 (2)0.0211 (7)
H4BA0.44680.30910.58150.025*
C4A0.7931 (6)1.1928 (3)0.7094 (2)0.0201 (7)
H4AA0.93721.23620.70970.024*
C8B0.2558 (6)0.4241 (4)0.3446 (2)0.0207 (7)
H8BA0.27790.33210.31700.025*
C2B0.0617 (6)0.3506 (3)0.5293 (2)0.0189 (7)
H2BA0.20600.32650.50250.023*
C9A0.9558 (6)1.0023 (4)0.8810 (3)0.0252 (8)
H9AA1.09261.05480.88550.030*
C8A0.7722 (7)1.0325 (4)0.9266 (2)0.0279 (8)
H8AA0.75591.10990.96920.033*
C9B0.4139 (6)0.5031 (4)0.3928 (2)0.0206 (7)
H9BA0.56660.47700.40470.025*
C6A0.7010 (6)0.8422 (4)0.8401 (2)0.0246 (8)
H6AA0.62590.76220.81080.030*
C10A0.9120 (7)0.8845 (4)0.8271 (3)0.0234 (9)
H10A1.01250.83950.78730.028*
C7A0.6147 (6)0.9326 (4)0.9014 (2)0.0277 (8)
H7AA0.46760.92790.92290.033*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I1B0.01841 (12)0.02228 (10)0.01979 (13)0.00254 (9)0.00260 (9)0.00186 (9)
I1A0.02018 (13)0.02119 (10)0.02420 (14)0.00119 (10)0.00206 (9)0.00227 (10)
Fe1B0.0161 (2)0.0145 (2)0.0120 (2)0.00013 (17)0.00101 (18)0.00156 (17)
Fe1A0.0172 (2)0.0155 (2)0.0121 (2)0.00245 (18)0.00176 (18)0.00150 (17)
C7B0.0235 (19)0.0288 (19)0.0114 (16)0.0039 (15)0.0014 (13)0.0035 (14)
C2A0.0241 (18)0.0194 (17)0.0178 (17)0.0096 (14)0.0039 (14)0.0042 (13)
C3A0.0319 (19)0.0142 (16)0.0161 (16)0.0063 (14)0.0001 (14)0.0018 (13)
C1A0.0200 (17)0.0164 (16)0.0137 (16)0.0005 (13)0.0011 (13)0.0016 (12)
C1B0.0148 (16)0.0208 (16)0.0117 (15)0.0005 (12)0.0018 (12)0.0022 (12)
C5B0.0161 (16)0.0250 (18)0.0130 (16)0.0013 (13)0.0023 (13)0.0021 (13)
C5A0.0203 (18)0.0210 (17)0.0100 (15)0.0010 (14)0.0016 (13)0.0005 (13)
C10B0.028 (2)0.0171 (17)0.0169 (18)0.0064 (14)0.0036 (16)0.0055 (13)
C6B0.032 (2)0.0204 (17)0.0163 (18)0.0052 (15)0.0012 (16)0.0064 (14)
C3B0.031 (2)0.0142 (16)0.0150 (16)0.0007 (14)0.0048 (14)0.0032 (13)
C4B0.0211 (19)0.0232 (18)0.0188 (17)0.0047 (14)0.0010 (14)0.0046 (14)
C4A0.0272 (19)0.0181 (17)0.0148 (17)0.0012 (14)0.0020 (14)0.0042 (13)
C8B0.029 (2)0.0210 (18)0.0135 (16)0.0010 (15)0.0075 (14)0.0005 (14)
C2B0.0243 (18)0.0168 (16)0.0160 (16)0.0050 (13)0.0041 (14)0.0025 (13)
C9A0.0219 (19)0.0289 (19)0.0235 (19)0.0006 (16)0.0100 (15)0.0076 (16)
C8A0.046 (2)0.0239 (19)0.0130 (17)0.0046 (17)0.0036 (16)0.0041 (14)
C9B0.0187 (17)0.0252 (19)0.0184 (17)0.0026 (14)0.0049 (14)0.0055 (14)
C6A0.032 (2)0.0179 (17)0.0230 (19)0.0008 (15)0.0047 (16)0.0076 (14)
C10A0.025 (2)0.0245 (19)0.021 (2)0.0103 (14)0.0025 (17)0.0062 (14)
C7A0.032 (2)0.032 (2)0.0193 (18)0.0023 (17)0.0038 (16)0.0129 (16)
Geometric parameters (Å, º) top
I1B—C1B2.091 (3)C1A—C5A1.415 (5)
I1A—C1A2.092 (3)C1B—C5B1.419 (4)
Fe1B—C1B2.018 (3)C1B—C2B1.434 (4)
Fe1B—C2B2.037 (3)C5B—C4B1.420 (5)
Fe1B—C9B2.042 (3)C5B—H5BA1.0000
Fe1B—C6B2.042 (3)C5A—C4A1.425 (5)
Fe1B—C10B2.042 (3)C5A—H5AA1.0000
Fe1B—C3B2.043 (3)C10B—C9B1.420 (5)
Fe1B—C8B2.047 (3)C10B—C6B1.421 (5)
Fe1B—C4B2.048 (4)C10B—H10B1.0000
Fe1B—C7B2.048 (3)C6B—H6BA1.0000
Fe1B—C5B2.050 (3)C3B—C2B1.420 (5)
Fe1A—C1A2.018 (3)C3B—C4B1.422 (5)
Fe1A—C2A2.038 (3)C3B—H3BA1.0000
Fe1A—C5A2.041 (3)C4B—H4BA1.0000
Fe1A—C10A2.042 (4)C4A—H4AA1.0000
Fe1A—C9A2.043 (4)C8B—C9B1.423 (5)
Fe1A—C6A2.045 (4)C8B—H8BA1.0000
Fe1A—C8A2.047 (4)C2B—H2BA1.0000
Fe1A—C7A2.050 (4)C9A—C8A1.412 (6)
Fe1A—C3A2.053 (3)C9A—C10A1.424 (5)
Fe1A—C4A2.056 (3)C9A—H9AA1.0000
C7B—C8B1.409 (5)C8A—C7A1.423 (5)
C7B—C6B1.422 (5)C8A—H8AA1.0000
C7B—H7BA1.0000C9B—H9BA1.0000
C2A—C3A1.418 (5)C6A—C7A1.411 (6)
C2A—C1A1.422 (4)C6A—C10A1.415 (6)
C2A—H2AA1.0000C6A—H6AA1.0000
C3A—C4A1.413 (5)C10A—H10A1.0000
C3A—H3AA1.0000C7A—H7AA1.0000
C1B—Fe1B—C2B41.41 (13)C4A—C3A—H3AA125.7
C1B—Fe1B—C9B156.23 (14)C2A—C3A—H3AA125.7
C2B—Fe1B—C9B160.63 (14)Fe1A—C3A—H3AA125.7
C1B—Fe1B—C6B108.35 (14)C5A—C1A—C2A109.2 (3)
C2B—Fe1B—C6B121.44 (16)C5A—C1A—Fe1A70.46 (19)
C9B—Fe1B—C6B68.56 (15)C2A—C1A—Fe1A70.22 (19)
C1B—Fe1B—C10B121.55 (14)C5A—C1A—I1A126.0 (2)
C2B—Fe1B—C10B157.17 (15)C2A—C1A—I1A124.7 (3)
C9B—Fe1B—C10B40.68 (14)Fe1A—C1A—I1A127.91 (16)
C6B—Fe1B—C10B40.70 (15)C5B—C1B—C2B109.3 (3)
C1B—Fe1B—C3B68.52 (13)C5B—C1B—Fe1B70.82 (19)
C2B—Fe1B—C3B40.75 (13)C2B—C1B—Fe1B70.01 (19)
C9B—Fe1B—C3B123.86 (14)C5B—C1B—I1B125.1 (2)
C6B—Fe1B—C3B156.65 (15)C2B—C1B—I1B125.6 (2)
C10B—Fe1B—C3B160.92 (15)Fe1B—C1B—I1B127.47 (16)
C1B—Fe1B—C8B161.98 (14)C1B—C5B—C4B107.1 (3)
C2B—Fe1B—C8B123.96 (14)C1B—C5B—Fe1B68.36 (18)
C9B—Fe1B—C8B40.73 (14)C4B—C5B—Fe1B69.6 (2)
C6B—Fe1B—C8B68.30 (15)C1B—C5B—H5BA126.4
C10B—Fe1B—C8B68.28 (15)C4B—C5B—H5BA126.4
C3B—Fe1B—C8B107.12 (14)Fe1B—C5B—H5BA126.4
C1B—Fe1B—C4B68.36 (13)C1A—C5A—C4A106.9 (3)
C2B—Fe1B—C4B68.90 (14)C1A—C5A—Fe1A68.73 (18)
C9B—Fe1B—C4B106.74 (14)C4A—C5A—Fe1A70.22 (19)
C6B—Fe1B—C4B161.64 (15)C1A—C5A—H5AA126.5
C10B—Fe1B—C4B124.34 (16)C4A—C5A—H5AA126.5
C3B—Fe1B—C4B40.67 (14)Fe1A—C5A—H5AA126.5
C8B—Fe1B—C4B120.51 (14)C9B—C10B—C6B108.2 (3)
C1B—Fe1B—C7B125.79 (14)C9B—C10B—Fe1B69.65 (19)
C2B—Fe1B—C7B107.59 (14)C6B—C10B—Fe1B69.6 (2)
C9B—Fe1B—C7B68.21 (15)C9B—C10B—H10B125.9
C6B—Fe1B—C7B40.69 (14)C6B—C10B—H10B125.9
C10B—Fe1B—C7B68.21 (15)Fe1B—C10B—H10B125.9
C3B—Fe1B—C7B121.07 (14)C10B—C6B—C7B107.6 (3)
C8B—Fe1B—C7B40.24 (14)C10B—C6B—Fe1B69.65 (19)
C4B—Fe1B—C7B155.79 (15)C7B—C6B—Fe1B69.87 (19)
C1B—Fe1B—C5B40.83 (13)C10B—C6B—H6BA126.2
C2B—Fe1B—C5B69.39 (13)C7B—C6B—H6BA126.2
C9B—Fe1B—C5B120.36 (14)Fe1B—C6B—H6BA126.2
C6B—Fe1B—C5B125.23 (14)C2B—C3B—C4B108.8 (3)
C10B—Fe1B—C5B107.56 (14)C2B—C3B—Fe1B69.41 (19)
C3B—Fe1B—C5B68.51 (13)C4B—C3B—Fe1B69.87 (19)
C8B—Fe1B—C5B155.58 (14)C2B—C3B—H3BA125.6
C4B—Fe1B—C5B40.54 (14)C4B—C3B—H3BA125.6
C7B—Fe1B—C5B162.64 (14)Fe1B—C3B—H3BA125.6
C1A—Fe1A—C2A41.04 (13)C5B—C4B—C3B108.3 (3)
C1A—Fe1A—C5A40.81 (13)C5B—C4B—Fe1B69.81 (19)
C2A—Fe1A—C5A69.11 (13)C3B—C4B—Fe1B69.46 (19)
C1A—Fe1A—C10A125.49 (15)C5B—C4B—H4BA125.8
C2A—Fe1A—C10A163.34 (16)C3B—C4B—H4BA125.8
C5A—Fe1A—C10A106.72 (14)Fe1B—C4B—H4BA125.8
C1A—Fe1A—C9A162.58 (15)C3A—C4A—C5A108.4 (3)
C2A—Fe1A—C9A154.70 (15)C3A—C4A—Fe1A69.78 (19)
C5A—Fe1A—C9A124.89 (15)C5A—C4A—Fe1A69.07 (18)
C10A—Fe1A—C9A40.80 (16)C3A—C4A—H4AA125.8
C1A—Fe1A—C6A108.17 (14)C5A—C4A—H4AA125.8
C2A—Fe1A—C6A126.44 (16)Fe1A—C4A—H4AA125.8
C5A—Fe1A—C6A119.86 (14)C7B—C8B—C9B108.2 (3)
C10A—Fe1A—C6A40.51 (16)C7B—C8B—Fe1B69.9 (2)
C9A—Fe1A—C6A68.24 (15)C9B—C8B—Fe1B69.4 (2)
C1A—Fe1A—C8A155.79 (15)C7B—C8B—H8BA125.9
C2A—Fe1A—C8A120.48 (15)C9B—C8B—H8BA125.9
C5A—Fe1A—C8A162.23 (15)Fe1B—C8B—H8BA125.9
C10A—Fe1A—C8A68.36 (15)C3B—C2B—C1B106.4 (3)
C9A—Fe1A—C8A40.40 (16)C3B—C2B—Fe1B69.84 (19)
C6A—Fe1A—C8A68.26 (15)C1B—C2B—Fe1B68.58 (18)
C1A—Fe1A—C7A121.06 (15)C3B—C2B—H2BA126.8
C2A—Fe1A—C7A108.58 (15)C1B—C2B—H2BA126.8
C5A—Fe1A—C7A155.07 (15)Fe1B—C2B—H2BA126.8
C10A—Fe1A—C7A68.01 (15)C8A—C9A—C10A108.2 (3)
C9A—Fe1A—C7A68.02 (16)C8A—C9A—Fe1A70.0 (2)
C6A—Fe1A—C7A40.30 (16)C10A—C9A—Fe1A69.6 (2)
C8A—Fe1A—C7A40.66 (15)C8A—C9A—H9AA125.9
C1A—Fe1A—C3A68.17 (13)C10A—C9A—H9AA125.9
C2A—Fe1A—C3A40.57 (14)Fe1A—C9A—H9AA125.9
C5A—Fe1A—C3A68.40 (14)C9A—C8A—C7A107.7 (3)
C10A—Fe1A—C3A154.43 (16)C9A—C8A—Fe1A69.6 (2)
C9A—Fe1A—C3A120.03 (14)C7A—C8A—Fe1A69.8 (2)
C6A—Fe1A—C3A163.87 (15)C9A—C8A—H8AA126.2
C8A—Fe1A—C3A108.22 (14)C7A—C8A—H8AA126.2
C7A—Fe1A—C3A126.93 (15)Fe1A—C8A—H8AA126.2
C1A—Fe1A—C4A68.12 (13)C10B—C9B—C8B107.7 (3)
C2A—Fe1A—C4A68.31 (14)C10B—C9B—Fe1B69.7 (2)
C5A—Fe1A—C4A40.71 (13)C8B—C9B—Fe1B69.84 (19)
C10A—Fe1A—C4A119.74 (15)C10B—C9B—H9BA126.1
C9A—Fe1A—C4A107.37 (15)C8B—C9B—H9BA126.1
C6A—Fe1A—C4A154.62 (15)Fe1B—C9B—H9BA126.1
C8A—Fe1A—C4A125.60 (15)C7A—C6A—C10A108.2 (3)
C7A—Fe1A—C4A163.35 (15)C7A—C6A—Fe1A70.0 (2)
C3A—Fe1A—C4A40.21 (13)C10A—C6A—Fe1A69.6 (2)
C8B—C7B—C6B108.4 (3)C7A—C6A—H6AA125.9
C8B—C7B—Fe1B69.8 (2)C10A—C6A—H6AA125.9
C6B—C7B—Fe1B69.4 (2)Fe1A—C6A—H6AA125.9
C8B—C7B—H7BA125.8C6A—C10A—C9A107.8 (3)
C6B—C7B—H7BA125.8C6A—C10A—Fe1A69.9 (2)
Fe1B—C7B—H7BA125.8C9A—C10A—Fe1A69.6 (2)
C3A—C2A—C1A106.9 (3)C6A—C10A—H10A126.1
C3A—C2A—Fe1A70.3 (2)C9A—C10A—H10A126.1
C1A—C2A—Fe1A68.74 (18)Fe1A—C10A—H10A126.1
C3A—C2A—H2AA126.5C6A—C7A—C8A108.2 (4)
C1A—C2A—H2AA126.5C6A—C7A—Fe1A69.7 (2)
Fe1A—C2A—H2AA126.5C8A—C7A—Fe1A69.6 (2)
C4A—C3A—C2A108.6 (3)C6A—C7A—H7AA125.9
C4A—C3A—Fe1A70.00 (19)C8A—C7A—H7AA125.9
C2A—C3A—Fe1A69.13 (19)Fe1A—C7A—H7AA125.9
C1B—Fe1B—C7B—C8B164.3 (2)Fe1B—C5B—C4B—C3B58.9 (2)
C2B—Fe1B—C7B—C8B122.2 (2)C1B—C5B—C4B—Fe1B58.3 (2)
C9B—Fe1B—C7B—C8B37.7 (2)C2B—C3B—C4B—C5B0.5 (4)
C6B—Fe1B—C7B—C8B119.8 (3)Fe1B—C3B—C4B—C5B59.2 (2)
C10B—Fe1B—C7B—C8B81.7 (2)C2B—C3B—C4B—Fe1B58.6 (2)
C3B—Fe1B—C7B—C8B79.6 (2)C1B—Fe1B—C4B—C5B37.9 (2)
C4B—Fe1B—C7B—C8B44.6 (5)C2B—Fe1B—C4B—C5B82.6 (2)
C5B—Fe1B—C7B—C8B160.8 (4)C9B—Fe1B—C4B—C5B117.4 (2)
C1B—Fe1B—C7B—C6B75.9 (3)C6B—Fe1B—C4B—C5B45.2 (5)
C2B—Fe1B—C7B—C6B118.1 (2)C10B—Fe1B—C4B—C5B76.3 (2)
C9B—Fe1B—C7B—C6B82.0 (2)C3B—Fe1B—C4B—C5B119.7 (3)
C10B—Fe1B—C7B—C6B38.1 (2)C8B—Fe1B—C4B—C5B159.6 (2)
C3B—Fe1B—C7B—C6B160.6 (2)C7B—Fe1B—C4B—C5B168.6 (3)
C8B—Fe1B—C7B—C6B119.8 (3)C1B—Fe1B—C4B—C3B81.8 (2)
C4B—Fe1B—C7B—C6B164.4 (3)C2B—Fe1B—C4B—C3B37.17 (19)
C5B—Fe1B—C7B—C6B41.0 (6)C9B—Fe1B—C4B—C3B122.9 (2)
C1A—Fe1A—C2A—C3A118.1 (3)C6B—Fe1B—C4B—C3B164.9 (4)
C5A—Fe1A—C2A—C3A80.8 (2)C10B—Fe1B—C4B—C3B164.0 (2)
C10A—Fe1A—C2A—C3A159.2 (5)C8B—Fe1B—C4B—C3B80.7 (2)
C9A—Fe1A—C2A—C3A47.9 (4)C7B—Fe1B—C4B—C3B48.9 (4)
C6A—Fe1A—C2A—C3A166.8 (2)C5B—Fe1B—C4B—C3B119.7 (3)
C8A—Fe1A—C2A—C3A82.6 (2)C2A—C3A—C4A—C5A0.1 (4)
C7A—Fe1A—C2A—C3A125.6 (2)Fe1A—C3A—C4A—C5A58.4 (2)
C4A—Fe1A—C2A—C3A37.0 (2)C2A—C3A—C4A—Fe1A58.5 (2)
C5A—Fe1A—C2A—C1A37.3 (2)C1A—C5A—C4A—C3A0.3 (4)
C10A—Fe1A—C2A—C1A41.1 (6)Fe1A—C5A—C4A—C3A58.9 (2)
C9A—Fe1A—C2A—C1A166.0 (3)C1A—C5A—C4A—Fe1A59.2 (2)
C6A—Fe1A—C2A—C1A75.1 (2)C1A—Fe1A—C4A—C3A81.6 (2)
C8A—Fe1A—C2A—C1A159.3 (2)C2A—Fe1A—C4A—C3A37.3 (2)
C7A—Fe1A—C2A—C1A116.3 (2)C5A—Fe1A—C4A—C3A120.0 (3)
C3A—Fe1A—C2A—C1A118.1 (3)C10A—Fe1A—C4A—C3A159.0 (2)
C4A—Fe1A—C2A—C1A81.1 (2)C9A—Fe1A—C4A—C3A116.2 (2)
C1A—C2A—C3A—C4A0.2 (4)C6A—Fe1A—C4A—C3A168.0 (3)
Fe1A—C2A—C3A—C4A59.1 (2)C8A—Fe1A—C4A—C3A75.5 (3)
C1A—C2A—C3A—Fe1A59.2 (2)C7A—Fe1A—C4A—C3A45.0 (6)
C1A—Fe1A—C3A—C4A81.5 (2)C1A—Fe1A—C4A—C5A38.4 (2)
C2A—Fe1A—C3A—C4A120.1 (3)C2A—Fe1A—C4A—C5A82.8 (2)
C5A—Fe1A—C3A—C4A37.4 (2)C10A—Fe1A—C4A—C5A81.0 (2)
C10A—Fe1A—C3A—C4A46.3 (4)C9A—Fe1A—C4A—C5A123.7 (2)
C9A—Fe1A—C3A—C4A81.4 (2)C6A—Fe1A—C4A—C5A48.0 (4)
C6A—Fe1A—C3A—C4A161.4 (5)C8A—Fe1A—C4A—C5A164.5 (2)
C8A—Fe1A—C3A—C4A124.0 (2)C7A—Fe1A—C4A—C5A165.1 (5)
C7A—Fe1A—C3A—C4A165.3 (2)C3A—Fe1A—C4A—C5A120.0 (3)
C1A—Fe1A—C3A—C2A38.60 (19)C6B—C7B—C8B—C9B0.2 (4)
C5A—Fe1A—C3A—C2A82.7 (2)Fe1B—C7B—C8B—C9B59.1 (2)
C10A—Fe1A—C3A—C2A166.3 (3)C6B—C7B—C8B—Fe1B58.9 (2)
C9A—Fe1A—C3A—C2A158.5 (2)C1B—Fe1B—C8B—C7B45.1 (5)
C6A—Fe1A—C3A—C2A41.3 (6)C2B—Fe1B—C8B—C7B76.6 (3)
C8A—Fe1A—C3A—C2A115.9 (2)C9B—Fe1B—C8B—C7B119.4 (3)
C7A—Fe1A—C3A—C2A74.6 (3)C6B—Fe1B—C8B—C7B37.5 (2)
C4A—Fe1A—C3A—C2A120.1 (3)C10B—Fe1B—C8B—C7B81.5 (2)
C3A—C2A—C1A—C5A0.4 (4)C3B—Fe1B—C8B—C7B118.2 (2)
Fe1A—C2A—C1A—C5A59.9 (2)C4B—Fe1B—C8B—C7B160.5 (2)
C3A—C2A—C1A—Fe1A60.2 (2)C5B—Fe1B—C8B—C7B166.2 (3)
C3A—C2A—C1A—I1A176.7 (2)C1B—Fe1B—C8B—C9B164.5 (4)
Fe1A—C2A—C1A—I1A123.0 (2)C2B—Fe1B—C8B—C9B164.0 (2)
C2A—Fe1A—C1A—C5A119.9 (3)C6B—Fe1B—C8B—C9B81.9 (2)
C10A—Fe1A—C1A—C5A73.4 (2)C10B—Fe1B—C8B—C9B37.9 (2)
C9A—Fe1A—C1A—C5A39.9 (5)C3B—Fe1B—C8B—C9B122.4 (2)
C6A—Fe1A—C1A—C5A114.9 (2)C4B—Fe1B—C8B—C9B80.1 (2)
C8A—Fe1A—C1A—C5A167.8 (3)C7B—Fe1B—C8B—C9B119.4 (3)
C7A—Fe1A—C1A—C5A157.3 (2)C5B—Fe1B—C8B—C9B46.8 (4)
C3A—Fe1A—C1A—C5A81.8 (2)C4B—C3B—C2B—C1B0.1 (4)
C4A—Fe1A—C1A—C5A38.3 (2)Fe1B—C3B—C2B—C1B59.1 (2)
C5A—Fe1A—C1A—C2A119.9 (3)C4B—C3B—C2B—Fe1B58.9 (2)
C10A—Fe1A—C1A—C2A166.6 (2)C5B—C1B—C2B—C3B0.3 (4)
C9A—Fe1A—C1A—C2A159.8 (4)Fe1B—C1B—C2B—C3B59.9 (2)
C6A—Fe1A—C1A—C2A125.1 (2)I1B—C1B—C2B—C3B177.7 (2)
C8A—Fe1A—C1A—C2A47.9 (4)C5B—C1B—C2B—Fe1B60.2 (2)
C7A—Fe1A—C1A—C2A82.8 (2)I1B—C1B—C2B—Fe1B122.4 (2)
C3A—Fe1A—C1A—C2A38.2 (2)C1B—Fe1B—C2B—C3B117.9 (3)
C4A—Fe1A—C1A—C2A81.6 (2)C9B—Fe1B—C2B—C3B43.3 (5)
C2A—Fe1A—C1A—I1A119.2 (3)C6B—Fe1B—C2B—C3B159.9 (2)
C5A—Fe1A—C1A—I1A120.9 (3)C10B—Fe1B—C2B—C3B167.0 (3)
C10A—Fe1A—C1A—I1A47.4 (3)C8B—Fe1B—C2B—C3B76.2 (2)
C9A—Fe1A—C1A—I1A81.0 (5)C4B—Fe1B—C2B—C3B37.1 (2)
C6A—Fe1A—C1A—I1A5.9 (3)C7B—Fe1B—C2B—C3B117.5 (2)
C8A—Fe1A—C1A—I1A71.3 (4)C5B—Fe1B—C2B—C3B80.6 (2)
C7A—Fe1A—C1A—I1A36.4 (3)C9B—Fe1B—C2B—C1B161.2 (4)
C3A—Fe1A—C1A—I1A157.3 (3)C6B—Fe1B—C2B—C1B82.2 (2)
C4A—Fe1A—C1A—I1A159.2 (2)C10B—Fe1B—C2B—C1B49.1 (5)
C2B—Fe1B—C1B—C5B119.9 (3)C3B—Fe1B—C2B—C1B117.9 (3)
C9B—Fe1B—C1B—C5B44.7 (4)C8B—Fe1B—C2B—C1B165.86 (19)
C6B—Fe1B—C1B—C5B123.1 (2)C4B—Fe1B—C2B—C1B80.8 (2)
C10B—Fe1B—C1B—C5B80.3 (2)C7B—Fe1B—C2B—C1B124.6 (2)
C3B—Fe1B—C1B—C5B81.6 (2)C5B—Fe1B—C2B—C1B37.28 (19)
C8B—Fe1B—C1B—C5B160.8 (4)C1A—Fe1A—C9A—C8A162.9 (4)
C4B—Fe1B—C1B—C5B37.7 (2)C2A—Fe1A—C9A—C8A49.1 (4)
C7B—Fe1B—C1B—C5B164.9 (2)C5A—Fe1A—C9A—C8A166.4 (2)
C9B—Fe1B—C1B—C2B164.6 (3)C10A—Fe1A—C9A—C8A119.4 (3)
C6B—Fe1B—C1B—C2B117.1 (2)C6A—Fe1A—C9A—C8A81.6 (2)
C10B—Fe1B—C1B—C2B159.9 (2)C7A—Fe1A—C9A—C8A38.0 (2)
C3B—Fe1B—C1B—C2B38.3 (2)C3A—Fe1A—C9A—C8A83.0 (2)
C8B—Fe1B—C1B—C2B40.9 (5)C4A—Fe1A—C9A—C8A125.0 (2)
C4B—Fe1B—C1B—C2B82.2 (2)C1A—Fe1A—C9A—C10A43.6 (6)
C7B—Fe1B—C1B—C2B75.3 (2)C2A—Fe1A—C9A—C10A168.5 (3)
C5B—Fe1B—C1B—C2B119.9 (3)C5A—Fe1A—C9A—C10A74.3 (3)
C2B—Fe1B—C1B—I1B120.1 (3)C6A—Fe1A—C9A—C10A37.8 (2)
C9B—Fe1B—C1B—I1B75.2 (4)C8A—Fe1A—C9A—C10A119.4 (3)
C6B—Fe1B—C1B—I1B3.1 (2)C7A—Fe1A—C9A—C10A81.3 (2)
C10B—Fe1B—C1B—I1B39.7 (3)C3A—Fe1A—C9A—C10A157.6 (2)
C3B—Fe1B—C1B—I1B158.4 (2)C4A—Fe1A—C9A—C10A115.7 (2)
C8B—Fe1B—C1B—I1B79.2 (5)C10A—C9A—C8A—C7A0.4 (4)
C4B—Fe1B—C1B—I1B157.7 (2)Fe1A—C9A—C8A—C7A59.6 (2)
C7B—Fe1B—C1B—I1B44.9 (3)C10A—C9A—C8A—Fe1A59.3 (3)
C5B—Fe1B—C1B—I1B120.0 (3)C1A—Fe1A—C8A—C9A167.6 (3)
C2B—C1B—C5B—C4B0.6 (4)C2A—Fe1A—C8A—C9A158.0 (2)
Fe1B—C1B—C5B—C4B59.1 (2)C5A—Fe1A—C8A—C9A39.3 (6)
I1B—C1B—C5B—C4B178.1 (2)C10A—Fe1A—C8A—C9A37.8 (2)
C2B—C1B—C5B—Fe1B59.7 (2)C6A—Fe1A—C8A—C9A81.5 (2)
I1B—C1B—C5B—Fe1B122.9 (2)C7A—Fe1A—C8A—C9A118.8 (3)
C2B—Fe1B—C5B—C1B37.79 (19)C3A—Fe1A—C8A—C9A115.2 (2)
C9B—Fe1B—C5B—C1B160.81 (19)C4A—Fe1A—C8A—C9A74.1 (3)
C6B—Fe1B—C5B—C1B76.8 (2)C1A—Fe1A—C8A—C7A48.8 (4)
C10B—Fe1B—C5B—C1B118.2 (2)C2A—Fe1A—C8A—C7A83.2 (3)
C3B—Fe1B—C5B—C1B81.6 (2)C5A—Fe1A—C8A—C7A158.1 (4)
C8B—Fe1B—C5B—C1B165.8 (3)C10A—Fe1A—C8A—C7A81.0 (2)
C4B—Fe1B—C5B—C1B119.0 (3)C9A—Fe1A—C8A—C7A118.8 (3)
C7B—Fe1B—C5B—C1B45.3 (5)C6A—Fe1A—C8A—C7A37.3 (2)
C1B—Fe1B—C5B—C4B119.0 (3)C3A—Fe1A—C8A—C7A126.0 (2)
C2B—Fe1B—C5B—C4B81.3 (2)C4A—Fe1A—C8A—C7A167.1 (2)
C9B—Fe1B—C5B—C4B80.1 (2)C6B—C10B—C9B—C8B0.6 (4)
C6B—Fe1B—C5B—C4B164.1 (2)Fe1B—C10B—C9B—C8B59.7 (2)
C10B—Fe1B—C5B—C4B122.7 (2)C6B—C10B—C9B—Fe1B59.2 (2)
C3B—Fe1B—C5B—C4B37.5 (2)C7B—C8B—C9B—C10B0.2 (4)
C8B—Fe1B—C5B—C4B46.7 (4)Fe1B—C8B—C9B—C10B59.6 (2)
C7B—Fe1B—C5B—C4B164.3 (4)C7B—C8B—C9B—Fe1B59.4 (2)
C2A—C1A—C5A—C4A0.4 (4)C1B—Fe1B—C9B—C10B49.4 (4)
Fe1A—C1A—C5A—C4A60.1 (2)C2B—Fe1B—C9B—C10B162.5 (4)
I1A—C1A—C5A—C4A176.6 (2)C6B—Fe1B—C9B—C10B37.6 (2)
C2A—C1A—C5A—Fe1A59.7 (2)C3B—Fe1B—C9B—C10B164.9 (2)
I1A—C1A—C5A—Fe1A123.2 (2)C8B—Fe1B—C9B—C10B118.8 (3)
C2A—Fe1A—C5A—C1A37.5 (2)C4B—Fe1B—C9B—C10B123.6 (2)
C10A—Fe1A—C5A—C1A125.4 (2)C7B—Fe1B—C9B—C10B81.5 (2)
C9A—Fe1A—C5A—C1A166.48 (19)C5B—Fe1B—C9B—C10B81.7 (2)
C6A—Fe1A—C5A—C1A83.4 (2)C1B—Fe1B—C9B—C8B168.2 (3)
C8A—Fe1A—C5A—C1A163.5 (4)C2B—Fe1B—C9B—C8B43.7 (5)
C7A—Fe1A—C5A—C1A51.8 (4)C6B—Fe1B—C9B—C8B81.2 (2)
C3A—Fe1A—C5A—C1A81.2 (2)C10B—Fe1B—C9B—C8B118.8 (3)
C4A—Fe1A—C5A—C1A118.1 (3)C3B—Fe1B—C9B—C8B76.4 (2)
C1A—Fe1A—C5A—C4A118.1 (3)C4B—Fe1B—C9B—C8B117.6 (2)
C2A—Fe1A—C5A—C4A80.6 (2)C7B—Fe1B—C9B—C8B37.3 (2)
C10A—Fe1A—C5A—C4A116.4 (2)C5B—Fe1B—C9B—C8B159.6 (2)
C9A—Fe1A—C5A—C4A75.4 (2)C1A—Fe1A—C6A—C7A116.9 (2)
C6A—Fe1A—C5A—C4A158.5 (2)C2A—Fe1A—C6A—C7A75.0 (3)
C8A—Fe1A—C5A—C4A45.4 (5)C5A—Fe1A—C6A—C7A160.0 (2)
C7A—Fe1A—C5A—C4A169.9 (3)C10A—Fe1A—C6A—C7A119.3 (3)
C3A—Fe1A—C5A—C4A37.0 (2)C9A—Fe1A—C6A—C7A81.2 (3)
C1B—Fe1B—C10B—C9B158.9 (2)C8A—Fe1A—C6A—C7A37.6 (2)
C2B—Fe1B—C10B—C9B165.1 (3)C3A—Fe1A—C6A—C7A42.8 (6)
C6B—Fe1B—C10B—C9B119.5 (3)C4A—Fe1A—C6A—C7A166.0 (3)
C3B—Fe1B—C10B—C9B41.5 (5)C1A—Fe1A—C6A—C10A123.8 (2)
C8B—Fe1B—C10B—C9B38.0 (2)C2A—Fe1A—C6A—C10A165.7 (2)
C4B—Fe1B—C10B—C9B74.9 (3)C5A—Fe1A—C6A—C10A80.7 (3)
C7B—Fe1B—C10B—C9B81.5 (2)C9A—Fe1A—C6A—C10A38.0 (2)
C5B—Fe1B—C10B—C9B116.4 (2)C8A—Fe1A—C6A—C10A81.7 (2)
C1B—Fe1B—C10B—C6B81.5 (2)C7A—Fe1A—C6A—C10A119.3 (3)
C2B—Fe1B—C10B—C6B45.6 (5)C3A—Fe1A—C6A—C10A162.1 (5)
C9B—Fe1B—C10B—C6B119.5 (3)C4A—Fe1A—C6A—C10A46.7 (4)
C3B—Fe1B—C10B—C6B161.0 (4)C7A—C6A—C10A—C9A0.1 (4)
C8B—Fe1B—C10B—C6B81.5 (2)Fe1A—C6A—C10A—C9A59.6 (2)
C4B—Fe1B—C10B—C6B165.5 (2)C7A—C6A—C10A—Fe1A59.6 (2)
C7B—Fe1B—C10B—C6B38.1 (2)C8A—C9A—C10A—C6A0.2 (4)
C5B—Fe1B—C10B—C6B124.1 (2)Fe1A—C9A—C10A—C6A59.7 (3)
C9B—C10B—C6B—C7B0.7 (4)C8A—C9A—C10A—Fe1A59.5 (3)
Fe1B—C10B—C6B—C7B59.8 (2)C1A—Fe1A—C10A—C6A75.8 (3)
C9B—C10B—C6B—Fe1B59.2 (2)C2A—Fe1A—C10A—C6A43.8 (6)
C8B—C7B—C6B—C10B0.5 (4)C5A—Fe1A—C10A—C6A116.7 (2)
Fe1B—C7B—C6B—C10B59.7 (2)C9A—Fe1A—C10A—C6A118.9 (3)
C8B—C7B—C6B—Fe1B59.2 (2)C8A—Fe1A—C10A—C6A81.4 (2)
C1B—Fe1B—C6B—C10B117.4 (2)C7A—Fe1A—C10A—C6A37.5 (2)
C2B—Fe1B—C6B—C10B161.0 (2)C3A—Fe1A—C10A—C6A168.6 (3)
C9B—Fe1B—C6B—C10B37.5 (2)C4A—Fe1A—C10A—C6A158.9 (2)
C3B—Fe1B—C6B—C10B164.5 (3)C1A—Fe1A—C10A—C9A165.3 (2)
C8B—Fe1B—C6B—C10B81.5 (2)C2A—Fe1A—C10A—C9A162.7 (5)
C4B—Fe1B—C6B—C10B40.9 (6)C5A—Fe1A—C10A—C9A124.5 (2)
C7B—Fe1B—C6B—C10B118.6 (3)C6A—Fe1A—C10A—C9A118.9 (3)
C5B—Fe1B—C6B—C10B75.2 (3)C8A—Fe1A—C10A—C9A37.4 (2)
C1B—Fe1B—C6B—C7B124.0 (2)C7A—Fe1A—C10A—C9A81.4 (2)
C2B—Fe1B—C6B—C7B80.3 (2)C3A—Fe1A—C10A—C9A49.7 (4)
C9B—Fe1B—C6B—C7B81.1 (2)C4A—Fe1A—C10A—C9A82.2 (3)
C10B—Fe1B—C6B—C7B118.6 (3)C10A—C6A—C7A—C8A0.3 (4)
C3B—Fe1B—C6B—C7B45.8 (5)Fe1A—C6A—C7A—C8A59.1 (2)
C8B—Fe1B—C6B—C7B37.1 (2)C10A—C6A—C7A—Fe1A59.4 (3)
C4B—Fe1B—C6B—C7B159.5 (4)C9A—C8A—C7A—C6A0.4 (4)
C5B—Fe1B—C6B—C7B166.1 (2)Fe1A—C8A—C7A—C6A59.1 (2)
C1B—Fe1B—C3B—C2B38.9 (2)C9A—C8A—C7A—Fe1A59.6 (3)
C9B—Fe1B—C3B—C2B164.1 (2)C1A—Fe1A—C7A—C6A81.5 (3)
C6B—Fe1B—C3B—C2B47.8 (4)C2A—Fe1A—C7A—C6A124.9 (2)
C10B—Fe1B—C3B—C2B164.5 (4)C5A—Fe1A—C7A—C6A44.7 (4)
C8B—Fe1B—C3B—C2B122.5 (2)C10A—Fe1A—C7A—C6A37.7 (2)
C4B—Fe1B—C3B—C2B120.3 (3)C9A—Fe1A—C7A—C6A81.8 (2)
C7B—Fe1B—C3B—C2B80.9 (2)C8A—Fe1A—C7A—C6A119.6 (3)
C5B—Fe1B—C3B—C2B82.9 (2)C3A—Fe1A—C7A—C6A166.3 (2)
C1B—Fe1B—C3B—C4B81.4 (2)C4A—Fe1A—C7A—C6A158.8 (5)
C2B—Fe1B—C3B—C4B120.3 (3)C1A—Fe1A—C7A—C8A158.9 (2)
C9B—Fe1B—C3B—C4B75.6 (2)C2A—Fe1A—C7A—C8A115.5 (2)
C6B—Fe1B—C3B—C4B168.1 (3)C5A—Fe1A—C7A—C8A164.3 (3)
C10B—Fe1B—C3B—C4B44.2 (5)C10A—Fe1A—C7A—C8A81.9 (3)
C8B—Fe1B—C3B—C4B117.2 (2)C9A—Fe1A—C7A—C8A37.8 (2)
C7B—Fe1B—C3B—C4B158.8 (2)C6A—Fe1A—C7A—C8A119.6 (3)
C5B—Fe1B—C3B—C4B37.3 (2)C3A—Fe1A—C7A—C8A74.1 (3)
C1B—C5B—C4B—C3B0.7 (4)C4A—Fe1A—C7A—C8A39.2 (6)

Experimental details

(I)(II)(III)(IV)
Crystal data
Chemical formula[Fe(C5H5)(C5H4Cl)][Fe(C5H5)(C5H4Br)][Fe(C5H5)(C5H4I)][Fe(C5H5)(C5H4I)]
Mr220.47264.93311.92311.92
Crystal system, space groupMonoclinic, P21/cMonoclinic, P21/cTriclinic, P1Monoclinic, Pc
Temperature (K)100100100100
a, b, c (Å)7.5068 (16), 11.303 (3), 20.444 (4)7.5222 (14), 11.613 (2), 20.440 (4)7.6372 (19), 11.371 (3), 11.694 (3)6.2918 (10), 9.7229 (15), 15.146 (2)
α, β, γ (°)90, 90.041 (5), 9090, 90.050 (3), 9072.220 (3), 80.196 (3), 79.577 (3)90, 93.437 (2), 90
V3)1734.6 (7)1785.5 (6)943.8 (4)924.9 (2)
Z8844
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)1.986.104.814.91
Crystal size (mm)0.16 × 0.10 × 0.040.16 × 0.10 × 0.040.40 × 0.30 × 0.200.14 × 0.11 × 0.09
Data collection
DiffractometerBruker SMART APEXII CCD area-detector
diffractometer
Bruker SMART APEXII CCD area-detector
diffractometer
Bruker SMART APEXII CCD area-detector
diffractometer
Bruker SMART APEXII CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 2003)
Numerical
(APEX2; Bruker, 2005)
Multi-scan
(SADABS; Sheldrick, 2003)
Multi-scan
(SADABS; Sheldrick, 2003)
Tmin, Tmax0.743, 0.9250.442, 0.7930.181, 0.3730.529, 0.638
No. of measured, independent and
observed [I > 2σ(I)] reflections
18849, 4596, 3666 23171, 4504, 3816 13091, 4676, 4314 8464, 3972, 3900
Rint0.0560.0520.0310.021
(sin θ/λ)max1)0.6820.6710.6670.639
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.047, 0.114, 1.00 0.031, 0.078, 1.02 0.030, 0.083, 1.01 0.018, 0.041, 1.01
No. of reflections4596450446763972
No. of parameters221217217217
No. of restraints48002
H-atom treatmentH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.74, 0.400.60, 0.700.66, 1.890.66, 0.47
Absolute structure???Flack (1983), with how many Friedel pairs?
Absolute structure parameter???0.003 (18)

Computer programs: APEX2 (Bruker, 2005), SAINT-Plus (Bruker, 2001), SHELXTL (Sheldrick, 2008), SHELXTL (Sheldrick, 2001).

Mean values of the geometric parameters (Å and deg) for (I), (II), triclinic (III) and monoclinic (III) at 100 K top
Distance(IA)(IB)(IIA)(IIB)
C—C for Cp'1.422 (6)1.422 (10)1.426 (3)1.422 (3)
C—C for Cp1.420 (6)1.422 (10)1.426 (3)1.414 (4)
Fe—C for Cp'2.039 (4)2.044 (7)2.040 (2)2.041 (2)
Fe—C for Cp2.044 (4)2.047 (6)2.049 (2)2.047 (3)
C—X1.733 (5)1.708 (7)1.894 (2)1.882 (2)
Fe—Cg11.646 (12)N/A1.640 (1)1.644 (1)
Fe—Cg21.653 (12)N/A1.651 (1)1.656 (1)
C5H4X/C5H5 angle0.91 (11)1.07 (15)2.68 (14)
Distance(IIIA)(IIIB)(IVA)(IVB)
C—C for Cp'1.430 (5)1.428 (5)1.418 (6)1.423 (5)
C—C for Cp1.425 (5)1.428 (5)1.417 (6)1.418 (5)
Fe—C for Cp'2.044 (3)2.040 (3)2.041 (3)2.039 (3)
Fe—C for Cp2.048 (3)2.047 (3)2.045 (4)2.044 (3)
C—X2.084 (3)2.088 (3)2.092 (3)2.091 (3)
Fe—Cg11.642 (1)1.639 (1)1.646 (1)1.641 (1)
Fe—Cg21.651 (1)1.648 (1)1.652 (1)1.650 (1)
C5H4X/C5H5 angle0.68 (19)1.0 (2)1.1 (1)0.2 (1)
Cp' is the C5H4X ring and Cp is the C5H5 ring. Cg1 and Cg2 are the centroids of the η5-C5H4X and η5-C5H5 rings
Intermolecular C—H···X (X = Cl, Br or I) hydrogen bonds (Å and deg) in (I), (II) and monoclinic (III) top
D—H···AD—HH···AD···AD—H···A
Compound (I)
C7A—H7AA···Cl1B1.002.693.548 (7)145
C5A—H5AA···Cl1'1.002.803.661 (8)144
C6A—H6AA···Cl1Bi1.002.883.592 (5)144
Compound (II)
C7A—H7AA···Br1B1.002.883.696 (3)139
C5A—H5AA···Br1B1.002.963.747 (3)136
C6A—H6AA···Br1Bi1.003.023.838 (2)139
Compound (III), monoclinic
C10A#—H10A#···I1Aii1.003.244.094 (5)144
C10B—H10B···I1A1.003.214.038 (5)140
Symmetry codes: (i) 1 - x, 1 - y, 1 - z; (ii) -1 + x, y, z.
C—H···π(C5H5) short-contact geometry (Å) for the triclinic and monoclinic forms of (III) top
Triclinic (III)
C4B—H4BA···C4Aiv2.73C3A—H3AA···C3Bi2.80
C4B—H4BA···centroid2.67C3A—H3AA···C4Bi2.70
C3A—H3AA···centroid2.65
Monoclinic (III)
C8A—H8AA···C2Bi2.74C3A—H3AA···C9Bv2.64
C8A—H8AA···C3Bi2.99C3A—H3AA···C10Bv2.80
C8A—H8AA···centroid2.78C3A—H3AA···centroid2.63
C7A—H7AA···C6Bii2.88C3B—H3BA···C9Avi2.69
C7A—H7AA···C10Bii2.73C3B—H3BA···C10Avi2.93
C7A—H7AA···centroid2.71C3B—H3BA···centroid2.72
C2B—H2BA···C9Aiii2.77C4B—H4BA···C2Avii2.89
C2B—H2BA···C10Aiii2.81C4B—H4BA···C3Avii2.92
C2B—H2BA···centroid2.70C4B—H4BA···centroid2.82
C4B—H4BA···C3Aiv2.80
Symmetry codes: (i) 1 - x, 1 - y, 1 - z; (ii) 1 - x, 2 - y, 1 - z; (iii) 1 + x, y, z; (iv) x, y, 1 + z; (v) x, 2 - y, 1/2 + z; (vi) -1 + x, 1 - y, -1/2 + z; (vii) x, -1 + y, z. Note: all centroids are considered to be the middle of the corresponding CC double bonds.
 

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