Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270109034763/sf3110sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270109034763/sf3110Isup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270109034763/sf3110IIsup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270109034763/sf3110IIIsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270109034763/sf3110IVsup5.hkl |
CCDC references: 760058; 760059; 760060; 760061
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.
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.
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).
[Fe(C5H5)(C5H4Cl)] | F(000) = 896 |
Mr = 220.47 | Dx = 1.688 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3807 reflections |
a = 7.5068 (16) Å | θ = 3.3–28.3° |
b = 11.303 (3) Å | µ = 1.98 mm−1 |
c = 20.444 (4) Å | T = 100 K |
β = 90.041 (5)° | Plate, yellow |
V = 1734.6 (7) Å3 | 0.16 × 0.10 × 0.04 mm |
Z = 8 |
Bruker SMART APEXII CCD area-detector diffractometer | 4596 independent reflections |
Radiation source: fine-focus sealed tube | 3666 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.056 |
ϕ and ω scans | θmax = 29.0°, θmin = 1.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −10→10 |
Tmin = 0.743, Tmax = 0.925 | k = −15→15 |
18849 measured reflections | l = −27→27 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.047 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.114 | H-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 parameters | Δρmax = 0.74 e Å−3 |
48 restraints | Δρmin = −0.40 e Å−3 |
[Fe(C5H5)(C5H4Cl)] | V = 1734.6 (7) Å3 |
Mr = 220.47 | Z = 8 |
Monoclinic, P21/c | Mo Kα radiation |
a = 7.5068 (16) Å | µ = 1.98 mm−1 |
b = 11.303 (3) Å | T = 100 K |
c = 20.444 (4) Å | 0.16 × 0.10 × 0.04 mm |
β = 90.041 (5)° |
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 = 0.925 | Rint = 0.056 |
18849 measured reflections |
R[F2 > 2σ(F2)] = 0.047 | 48 restraints |
wR(F2) = 0.114 | H-atom parameters constrained |
S = 1.00 | Δρmax = 0.74 e Å−3 |
4596 reflections | Δρmin = −0.40 e Å−3 |
221 parameters |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Fe1A | 0.48471 (7) | 0.21435 (5) | 0.43059 (2) | 0.02568 (15) | |
Cl1A | 0.80205 (15) | 0.42551 (13) | 0.43171 (6) | 0.0461 (3) | |
C1A | 0.7076 (6) | 0.2976 (4) | 0.4004 (2) | 0.0340 (10) | |
C2A | 0.7497 (5) | 0.1810 (5) | 0.41896 (19) | 0.0350 (11) | |
H2AA | 0.8352 | 0.1568 | 0.4540 | 0.042* | |
C3A | 0.6473 (5) | 0.1036 (5) | 0.37826 (18) | 0.0352 (11) | |
H3AA | 0.6471 | 0.0152 | 0.3801 | 0.042* | |
C4A | 0.5433 (6) | 0.1755 (5) | 0.33524 (19) | 0.0385 (11) | |
H4AA | 0.4565 | 0.1454 | 0.3020 | 0.046* | |
C5A | 0.5788 (6) | 0.2953 (5) | 0.34824 (19) | 0.0368 (12) | |
H5AA | 0.5254 | 0.3652 | 0.3255 | 0.044* | |
C6A | 0.3917 (6) | 0.3029 (4) | 0.5112 (2) | 0.0306 (9) | |
H6AA | 0.4478 | 0.3734 | 0.5324 | 0.037* | |
C7A | 0.2616 (5) | 0.3046 (4) | 0.4598 (2) | 0.0324 (10) | |
H7AA | 0.2116 | 0.3770 | 0.4385 | 0.039* | |
C8A | 0.2187 (5) | 0.1872 (5) | 0.44390 (18) | 0.0298 (10) | |
H8AA | 0.1323 | 0.1617 | 0.4094 | 0.036* | |
C9A | 0.3196 (5) | 0.1102 (4) | 0.48515 (18) | 0.0286 (9) | |
H9AA | 0.3158 | 0.0217 | 0.4851 | 0.034* | |
C10A | 0.4260 (5) | 0.1827 (4) | 0.52632 (17) | 0.0272 (9) | |
H10A | 0.5118 | 0.1537 | 0.5601 | 0.033* | |
Fe1B | 0.01308 (7) | 0.77736 (6) | 0.31630 (2) | 0.02619 (15) | |
Cl1B | 0.2925 (6) | 0.5710 (5) | 0.3687 (2) | 0.0427 (9) | 0.50 |
C1B | 0.2133 (9) | 0.7126 (4) | 0.3700 (3) | 0.0248 (13) | 0.50 |
C2B | 0.2817 (9) | 0.8018 (6) | 0.3279 (3) | 0.0248 (13) | 0.50 |
H2BA | 0.3746 | 0.7905 | 0.2934 | 0.030* | 0.50 |
C3B | 0.1942 (10) | 0.9100 (5) | 0.3433 (3) | 0.0248 (13) | 0.50 |
H3BA | 0.2117 | 0.9873 | 0.3205 | 0.030* | 0.50 |
C4B | 0.0718 (8) | 0.8875 (6) | 0.3949 (3) | 0.0248 (13) | 0.50 |
H4BA | −0.0107 | 0.9466 | 0.4151 | 0.030* | 0.50 |
C5B | 0.0836 (9) | 0.7655 (6) | 0.4114 (3) | 0.0248 (13) | 0.50 |
H5BA | 0.0147 | 0.7245 | 0.4466 | 0.030* | 0.50 |
C6B | −0.1225 (9) | 0.6354 (4) | 0.2765 (3) | 0.0281 (12) | 0.50 |
H6BA | −0.1048 | 0.5503 | 0.2881 | 0.034* | 0.50 |
C7B | −0.0293 (8) | 0.6986 (6) | 0.2270 (3) | 0.0281 (12) | 0.50 |
H7BA | 0.0646 | 0.6655 | 0.1975 | 0.034* | 0.50 |
C8B | −0.0933 (9) | 0.8170 (5) | 0.2267 (3) | 0.0281 (12) | 0.50 |
H8BA | −0.0529 | 0.8817 | 0.1969 | 0.034* | 0.50 |
C9B | −0.2260 (9) | 0.8271 (5) | 0.2761 (3) | 0.0281 (12) | 0.50 |
H9BA | −0.2948 | 0.9001 | 0.2871 | 0.034* | 0.50 |
C10B | −0.2440 (8) | 0.7148 (7) | 0.3068 (3) | 0.0281 (12) | 0.50 |
H10B | −0.3270 | 0.6952 | 0.3435 | 0.034* | 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 |
H2BB | 0.3584 | 0.8358 | 0.2894 | 0.034* | 0.50 |
C3B' | 0.1616 (11) | 0.9085 (4) | 0.3557 (4) | 0.0283 (14) | 0.50 |
H3BB | 0.1558 | 0.9941 | 0.3437 | 0.034* | 0.50 |
C4B' | 0.0614 (9) | 0.8521 (7) | 0.4058 (3) | 0.0283 (14) | 0.50 |
H4BB | −0.0290 | 0.8908 | 0.4346 | 0.034* | 0.50 |
C5B' | 0.1103 (9) | 0.7305 (6) | 0.4070 (3) | 0.0283 (14) | 0.50 |
H5BB | 0.0594 | 0.6686 | 0.4366 | 0.034* | 0.50 |
C6B' | −0.0464 (8) | 0.6767 (5) | 0.2370 (3) | 0.0293 (13) | 0.50 |
H6BB | 0.0343 | 0.6177 | 0.2158 | 0.035* | 0.50 |
C7B' | −0.0624 (9) | 0.7982 (6) | 0.2200 (3) | 0.0293 (13) | 0.50 |
H7BB | 0.0072 | 0.8402 | 0.1853 | 0.035* | 0.50 |
C8B' | −0.1911 (10) | 0.8503 (5) | 0.2621 (3) | 0.0293 (13) | 0.50 |
H8BB | −0.2279 | 0.9354 | 0.2623 | 0.035* | 0.50 |
C9B' | −0.2547 (8) | 0.7610 (7) | 0.3052 (3) | 0.0293 (13) | 0.50 |
H9BB | −0.3460 | 0.7718 | 0.3402 | 0.035* | 0.50 |
C10' | −0.1652 (10) | 0.6537 (5) | 0.2897 (3) | 0.0293 (13) | 0.50 |
H10C | −0.1840 | 0.5755 | 0.3115 | 0.035* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1A | 0.0131 (2) | 0.0521 (4) | 0.0119 (2) | 0.0055 (2) | 0.0012 (2) | 0.0000 (2) |
Cl1A | 0.0298 (5) | 0.0710 (9) | 0.0376 (6) | −0.0096 (5) | 0.0032 (5) | −0.0001 (6) |
C1A | 0.0173 (18) | 0.065 (3) | 0.0196 (18) | −0.001 (2) | 0.0023 (15) | 0.0012 (19) |
C2A | 0.0144 (18) | 0.074 (3) | 0.0167 (18) | 0.0061 (19) | 0.0020 (15) | −0.007 (2) |
C3A | 0.020 (2) | 0.071 (3) | 0.0142 (17) | 0.012 (2) | 0.0059 (14) | −0.0050 (19) |
C4A | 0.023 (2) | 0.079 (3) | 0.0137 (16) | 0.003 (2) | 0.0039 (15) | −0.0020 (19) |
C5A | 0.0204 (19) | 0.074 (4) | 0.0159 (18) | 0.003 (2) | 0.0040 (15) | 0.008 (2) |
C6A | 0.028 (2) | 0.039 (3) | 0.025 (2) | 0.0049 (18) | 0.0108 (16) | −0.0031 (17) |
C7A | 0.0176 (19) | 0.052 (3) | 0.028 (2) | 0.0143 (18) | 0.0101 (16) | 0.0105 (18) |
C8A | 0.0149 (18) | 0.056 (3) | 0.0184 (19) | 0.0094 (16) | 0.0006 (15) | 0.0044 (17) |
C9A | 0.0223 (19) | 0.045 (3) | 0.0183 (17) | 0.0041 (17) | 0.0025 (15) | 0.0004 (17) |
C10A | 0.0230 (19) | 0.047 (3) | 0.0112 (16) | 0.0061 (17) | 0.0037 (13) | −0.0026 (16) |
Fe1B | 0.0134 (2) | 0.0541 (4) | 0.0110 (2) | 0.0007 (3) | −0.0024 (2) | −0.0030 (2) |
Cl1B | 0.038 (2) | 0.0409 (16) | 0.049 (2) | 0.0021 (15) | −0.0146 (16) | −0.0017 (18) |
C1B | 0.016 (2) | 0.044 (3) | 0.0147 (19) | −0.0001 (17) | −0.0023 (16) | −0.0030 (16) |
C2B | 0.016 (2) | 0.044 (3) | 0.0147 (19) | −0.0001 (17) | −0.0023 (16) | −0.0030 (16) |
C3B | 0.016 (2) | 0.044 (3) | 0.0147 (19) | −0.0001 (17) | −0.0023 (16) | −0.0030 (16) |
C4B | 0.016 (2) | 0.044 (3) | 0.0147 (19) | −0.0001 (17) | −0.0023 (16) | −0.0030 (16) |
C5B | 0.016 (2) | 0.044 (3) | 0.0147 (19) | −0.0001 (17) | −0.0023 (16) | −0.0030 (16) |
C6B | 0.017 (2) | 0.050 (3) | 0.0176 (19) | 0.0020 (17) | −0.0019 (16) | −0.0040 (16) |
C7B | 0.017 (2) | 0.050 (3) | 0.0176 (19) | 0.0020 (17) | −0.0019 (16) | −0.0040 (16) |
C8B | 0.017 (2) | 0.050 (3) | 0.0176 (19) | 0.0020 (17) | −0.0019 (16) | −0.0040 (16) |
C9B | 0.017 (2) | 0.050 (3) | 0.0176 (19) | 0.0020 (17) | −0.0019 (16) | −0.0040 (16) |
C10B | 0.017 (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) |
Fe1A—C1A | 2.017 (4) | Fe1B—C9B | 2.052 (6) |
Fe1A—C10A | 2.038 (4) | Cl1B—C1B | 1.708 (7) |
Fe1A—C2A | 2.039 (4) | C1B—C2B | 1.422 (9) |
Fe1A—C8A | 2.039 (4) | C1B—C5B | 1.422 (9) |
Fe1A—C9A | 2.042 (4) | C2B—C3B | 1.424 (9) |
Fe1A—C5A | 2.042 (4) | C2B—H2BA | 1.0000 |
Fe1A—C4A | 2.046 (4) | C3B—C4B | 1.422 (9) |
Fe1A—C3A | 2.050 (4) | C3B—H3BA | 1.0000 |
Fe1A—C7A | 2.051 (4) | C4B—C5B | 1.422 (10) |
Fe1A—C6A | 2.052 (4) | C4B—H4BA | 1.0000 |
Cl1A—C1A | 1.732 (5) | C5B—H5BA | 1.0000 |
C1A—C2A | 1.407 (7) | C6B—C10B | 1.422 (9) |
C1A—C5A | 1.440 (6) | C6B—C7B | 1.423 (9) |
C2A—C3A | 1.431 (6) | C6B—H6BA | 1.0000 |
C2A—H2AA | 1.0000 | C7B—C8B | 1.422 (9) |
C3A—C4A | 1.429 (6) | C7B—H7BA | 1.0000 |
C3A—H3AA | 1.0000 | C8B—C9B | 1.424 (9) |
C4A—C5A | 1.405 (7) | C8B—H8BA | 1.0000 |
C4A—H4AA | 1.0000 | C9B—C10B | 1.423 (10) |
C5A—H5AA | 1.0000 | C9B—H9BA | 1.0000 |
C6A—C10A | 1.417 (6) | C10B—H10B | 1.0000 |
C6A—C7A | 1.435 (6) | Cl1'—C1B' | 1.713 (7) |
C6A—H6AA | 1.0000 | C1B'—C2B' | 1.423 (10) |
C7A—C8A | 1.404 (7) | C1B'—C5B' | 1.422 (10) |
C7A—H7AA | 1.0000 | C2B'—C3B' | 1.424 (10) |
C8A—C9A | 1.429 (6) | C2B'—H2BB | 1.0000 |
C8A—H8AA | 1.0000 | C3B'—C4B' | 1.422 (10) |
C9A—C10A | 1.421 (6) | C3B'—H3BB | 1.0000 |
C9A—H9AA | 1.0000 | C4B'—C5B' | 1.423 (10) |
C10A—H10A | 1.0000 | C4B'—H4BB | 1.0000 |
Fe1B—C1B | 2.000 (6) | C5B'—H5BB | 1.0000 |
Fe1B—C10' | 2.010 (6) | C6B'—C10' | 1.423 (9) |
Fe1B—C5B | 2.019 (7) | C6B'—C7B' | 1.422 (9) |
Fe1B—C2B' | 2.021 (8) | C6B'—H6BB | 1.0000 |
Fe1B—C3B' | 2.021 (7) | C7B'—C8B' | 1.422 (9) |
Fe1B—C6B' | 2.030 (7) | C7B'—H7BB | 1.0000 |
Fe1B—C9B' | 2.031 (6) | C8B'—C9B' | 1.423 (9) |
Fe1B—C1B' | 2.046 (6) | C8B'—H8BB | 1.0000 |
Fe1B—C4B' | 2.047 (7) | C9B'—C10' | 1.422 (10) |
Fe1B—C8B | 2.047 (7) | C9B'—H9BB | 1.0000 |
Fe1B—C2B | 2.049 (7) | C10'—H10C | 1.0000 |
C1A—Fe1A—C10A | 123.73 (17) | C6B'—Fe1B—C8B | 47.4 (3) |
C1A—Fe1A—C2A | 40.6 (2) | C9B'—Fe1B—C8B | 62.2 (2) |
C10A—Fe1A—C2A | 106.93 (17) | C1B'—Fe1B—C8B | 140.8 (3) |
C1A—Fe1A—C8A | 157.52 (19) | C4B'—Fe1B—C8B | 141.1 (3) |
C10A—Fe1A—C8A | 68.47 (15) | C1B—Fe1B—C2B | 41.12 (13) |
C2A—Fe1A—C8A | 160.7 (2) | C10'—Fe1B—C2B | 141.3 (3) |
C1A—Fe1A—C9A | 160.09 (17) | C5B—Fe1B—C2B | 68.91 (14) |
C10A—Fe1A—C9A | 40.76 (16) | C2B'—Fe1B—C2B | 6.7 (3) |
C2A—Fe1A—C9A | 123.36 (19) | C3B'—Fe1B—C2B | 46.5 (3) |
C8A—Fe1A—C9A | 40.99 (16) | C6B'—Fe1B—C2B | 112.6 (2) |
C1A—Fe1A—C5A | 41.55 (17) | C9B'—Fe1B—C2B | 177.4 (3) |
C10A—Fe1A—C5A | 160.96 (19) | C1B'—Fe1B—C2B | 34.8 (3) |
C2A—Fe1A—C5A | 69.43 (18) | C4B'—Fe1B—C2B | 70.6 (3) |
C8A—Fe1A—C5A | 121.11 (17) | C8B—Fe1B—C2B | 117.2 (2) |
C9A—Fe1A—C5A | 156.77 (17) | C1B—Fe1B—C9B | 167.7 (3) |
C1A—Fe1A—C4A | 68.30 (18) | C10'—Fe1B—C9B | 60.0 (2) |
C10A—Fe1A—C4A | 157.5 (2) | C5B—Fe1B—C9B | 129.3 (3) |
C2A—Fe1A—C4A | 68.84 (16) | C2B'—Fe1B—C9B | 144.5 (3) |
C8A—Fe1A—C4A | 107.81 (17) | C3B'—Fe1B—C9B | 116.2 (2) |
C9A—Fe1A—C4A | 121.84 (19) | C6B'—Fe1B—C9B | 69.0 (2) |
C5A—Fe1A—C4A | 40.2 (2) | C9B'—Fe1B—C9B | 27.7 (2) |
C1A—Fe1A—C3A | 68.4 (2) | C1B'—Fe1B—C9B | 174.4 (3) |
C10A—Fe1A—C3A | 121.55 (17) | C4B'—Fe1B—C9B | 113.6 (2) |
C2A—Fe1A—C3A | 40.98 (18) | C8B—Fe1B—C9B | 40.61 (12) |
C8A—Fe1A—C3A | 124.13 (19) | C2B—Fe1B—C9B | 150.4 (3) |
C9A—Fe1A—C3A | 107.14 (19) | C2B—C1B—C5B | 108.01 (6) |
C5A—Fe1A—C3A | 68.7 (2) | C2B—C1B—Cl1B | 122.0 (5) |
C4A—Fe1A—C3A | 40.84 (17) | C5B—C1B—Cl1B | 130.0 (5) |
C1A—Fe1A—C7A | 122.33 (19) | C2B—C1B—Fe1B | 71.3 (3) |
C10A—Fe1A—C7A | 68.29 (16) | C5B—C1B—Fe1B | 70.0 (3) |
C2A—Fe1A—C7A | 157.4 (2) | Cl1B—C1B—Fe1B | 126.6 (4) |
C8A—Fe1A—C7A | 40.17 (19) | C1B—C2B—C3B | 107.99 (6) |
C9A—Fe1A—C7A | 68.38 (18) | C1B—C2B—Fe1B | 67.6 (3) |
C5A—Fe1A—C7A | 107.48 (18) | C3B—C2B—Fe1B | 71.8 (3) |
C4A—Fe1A—C7A | 124.09 (18) | C1B—C2B—H2BA | 126.0 |
C3A—Fe1A—C7A | 160.49 (18) | C3B—C2B—H2BA | 126.0 |
C1A—Fe1A—C6A | 107.50 (18) | Fe1B—C2B—H2BA | 126.0 |
C10A—Fe1A—C6A | 40.54 (17) | C4B—C3B—C2B | 108.00 (6) |
C2A—Fe1A—C6A | 121.10 (17) | C4B—C3B—Fe1B | 69.4 (3) |
C8A—Fe1A—C6A | 68.44 (18) | C2B—C3B—Fe1B | 68.1 (3) |
C9A—Fe1A—C6A | 68.62 (17) | C4B—C3B—H3BA | 126.0 |
C5A—Fe1A—C6A | 124.2 (2) | C2B—C3B—H3BA | 126.0 |
C4A—Fe1A—C6A | 160.67 (19) | Fe1B—C3B—H3BA | 126.0 |
C3A—Fe1A—C6A | 156.98 (17) | C3B—C4B—C5B | 108.01 (6) |
C7A—Fe1A—C6A | 40.93 (17) | C3B—C4B—Fe1B | 70.8 (3) |
C2A—C1A—C5A | 109.4 (4) | C5B—C4B—Fe1B | 67.4 (3) |
C2A—C1A—Cl1A | 126.2 (3) | C3B—C4B—H4BA | 126.0 |
C5A—C1A—Cl1A | 124.3 (4) | C5B—C4B—H4BA | 126.0 |
C2A—C1A—Fe1A | 70.5 (2) | Fe1B—C4B—H4BA | 126.0 |
C5A—C1A—Fe1A | 70.2 (2) | C4B—C5B—C1B | 107.99 (6) |
Cl1A—C1A—Fe1A | 128.0 (2) | C4B—C5B—Fe1B | 72.0 (3) |
C1A—C2A—C3A | 107.2 (4) | C1B—C5B—Fe1B | 68.5 (3) |
C1A—C2A—Fe1A | 68.9 (2) | C4B—C5B—H5BA | 126.0 |
C3A—C2A—Fe1A | 69.9 (2) | C1B—C5B—H5BA | 126.0 |
C1A—C2A—H2AA | 126.4 | Fe1B—C5B—H5BA | 126.0 |
C3A—C2A—H2AA | 126.4 | C10B—C6B—C7B | 108.00 (6) |
Fe1A—C2A—H2AA | 126.4 | C10B—C6B—Fe1B | 69.8 (3) |
C4A—C3A—C2A | 107.7 (5) | C7B—C6B—Fe1B | 69.4 (3) |
C4A—C3A—Fe1A | 69.4 (2) | C10B—C6B—H6BA | 126.0 |
C2A—C3A—Fe1A | 69.1 (2) | C7B—C6B—H6BA | 126.0 |
C4A—C3A—H3AA | 126.2 | Fe1B—C6B—H6BA | 126.0 |
C2A—C3A—H3AA | 126.2 | C8B—C7B—C6B | 107.99 (6) |
Fe1A—C3A—H3AA | 126.2 | C8B—C7B—Fe1B | 69.4 (3) |
C5A—C4A—C3A | 109.1 (4) | C6B—C7B—Fe1B | 70.2 (3) |
C5A—C4A—Fe1A | 69.7 (2) | C8B—C7B—H7BA | 126.0 |
C3A—C4A—Fe1A | 69.7 (2) | C6B—C7B—H7BA | 126.0 |
C5A—C4A—H4AA | 125.4 | Fe1B—C7B—H7BA | 126.0 |
C3A—C4A—H4AA | 125.4 | C9B—C8B—C7B | 108.01 (6) |
Fe1A—C4A—H4AA | 125.4 | C9B—C8B—Fe1B | 69.9 (3) |
C4A—C5A—C1A | 106.6 (4) | C7B—C8B—Fe1B | 70.1 (3) |
C4A—C5A—Fe1A | 70.1 (2) | C9B—C8B—H8BA | 126.0 |
C1A—C5A—Fe1A | 68.3 (2) | C7B—C8B—H8BA | 126.0 |
C4A—C5A—H5AA | 126.7 | Fe1B—C8B—H8BA | 126.0 |
C1A—C5A—H5AA | 126.7 | C8B—C9B—C10B | 108.00 (6) |
Fe1A—C5A—H5AA | 126.7 | C8B—C9B—Fe1B | 69.5 (3) |
C10A—C6A—C7A | 107.2 (4) | C10B—C9B—Fe1B | 70.3 (3) |
C10A—C6A—Fe1A | 69.2 (2) | C8B—C9B—H9BA | 126.0 |
C7A—C6A—Fe1A | 69.5 (2) | C10B—C9B—H9BA | 126.0 |
C10A—C6A—H6AA | 126.4 | Fe1B—C9B—H9BA | 126.0 |
C7A—C6A—H6AA | 126.4 | C6B—C10B—C9B | 108.00 (6) |
Fe1A—C6A—H6AA | 126.4 | C6B—C10B—Fe1B | 70.0 (3) |
C8A—C7A—C6A | 108.2 (4) | C9B—C10B—Fe1B | 69.3 (3) |
C8A—C7A—Fe1A | 69.4 (2) | C6B—C10B—H10B | 126.0 |
C6A—C7A—Fe1A | 69.6 (2) | C9B—C10B—H10B | 126.0 |
C8A—C7A—H7AA | 125.9 | Fe1B—C10B—H10B | 126.0 |
C6A—C7A—H7AA | 125.9 | C2B'—C1B'—C5B' | 108.01 (6) |
Fe1A—C7A—H7AA | 125.9 | C2B'—C1B'—Cl1' | 129.9 (5) |
C7A—C8A—C9A | 108.5 (4) | C5B'—C1B'—Cl1' | 122.1 (5) |
C7A—C8A—Fe1A | 70.4 (2) | C2B'—C1B'—Fe1B | 68.6 (3) |
C9A—C8A—Fe1A | 69.6 (2) | C5B'—C1B'—Fe1B | 70.3 (3) |
C7A—C8A—H8AA | 125.7 | Cl1'—C1B'—Fe1B | 127.4 (4) |
C9A—C8A—H8AA | 125.7 | C1B'—C2B'—C3B' | 107.99 (6) |
Fe1A—C8A—H8AA | 125.7 | C1B'—C2B'—Fe1B | 70.5 (3) |
C10A—C9A—C8A | 107.2 (4) | C3B'—C2B'—Fe1B | 69.4 (3) |
C10A—C9A—Fe1A | 69.5 (2) | C1B'—C2B'—H2BB | 126.0 |
C8A—C9A—Fe1A | 69.4 (2) | C3B'—C2B'—H2BB | 126.0 |
C10A—C9A—H9AA | 126.4 | Fe1B—C2B'—H2BB | 126.0 |
C8A—C9A—H9AA | 126.4 | C4B'—C3B'—C2B' | 107.99 (6) |
Fe1A—C9A—H9AA | 126.4 | C4B'—C3B'—Fe1B | 70.5 (3) |
C6A—C10A—C9A | 108.8 (4) | C2B'—C3B'—Fe1B | 69.4 (3) |
C6A—C10A—Fe1A | 70.3 (2) | C4B'—C3B'—H3BB | 126.0 |
C9A—C10A—Fe1A | 69.8 (2) | C2B'—C3B'—H3BB | 126.0 |
C6A—C10A—H10A | 125.6 | Fe1B—C3B'—H3BB | 126.0 |
C9A—C10A—H10A | 125.6 | C3B'—C4B'—C5B' | 108.02 (6) |
Fe1A—C10A—H10A | 125.6 | C3B'—C4B'—Fe1B | 68.6 (3) |
C1B—Fe1B—C10' | 113.2 (2) | C5B'—C4B'—Fe1B | 70.3 (3) |
C1B—Fe1B—C5B | 41.45 (12) | C3B'—C4B'—H4BB | 126.0 |
C10'—Fe1B—C5B | 112.9 (2) | C5B'—C4B'—H4BB | 126.0 |
C1B—Fe1B—C2B' | 46.6 (3) | Fe1B—C4B'—H4BB | 126.0 |
C10'—Fe1B—C2B' | 147.2 (3) | C4B'—C5B'—C1B' | 107.99 (6) |
C5B—Fe1B—C2B' | 70.8 (3) | C4B'—C5B'—Fe1B | 69.2 (3) |
C1B—Fe1B—C3B' | 68.6 (3) | C1B'—C5B'—Fe1B | 69.1 (3) |
C10'—Fe1B—C3B' | 169.9 (3) | C4B'—C5B'—H5BB | 126.0 |
C5B—Fe1B—C3B' | 61.4 (2) | C1B'—C5B'—H5BB | 126.0 |
C2B'—Fe1B—C3B' | 41.21 (14) | Fe1B—C5B'—H5BB | 126.0 |
C1B—Fe1B—C6B' | 113.4 (2) | C10'—C6B'—C7B' | 108.00 (6) |
C10'—Fe1B—C6B' | 41.22 (12) | C10'—C6B'—Fe1B | 68.7 (3) |
C5B—Fe1B—C6B' | 142.1 (3) | C7B'—C6B'—Fe1B | 70.9 (3) |
C2B'—Fe1B—C6B' | 115.4 (3) | C10'—C6B'—H6BB | 126.0 |
C3B'—Fe1B—C6B' | 148.2 (3) | C7B'—C6B'—H6BB | 126.0 |
C1B—Fe1B—C9B' | 140.5 (3) | Fe1B—C6B'—H6BB | 126.0 |
C10'—Fe1B—C9B' | 41.21 (12) | C6B'—C7B'—C8B' | 108.00 (6) |
C5B—Fe1B—C9B' | 111.1 (2) | C6B'—C7B'—Fe1B | 68.4 (3) |
C2B'—Fe1B—C9B' | 170.8 (3) | C8B'—C7B'—Fe1B | 69.9 (3) |
C3B'—Fe1B—C9B' | 131.1 (3) | C6B'—C7B'—H7BB | 126.0 |
C6B'—Fe1B—C9B' | 69.05 (14) | C8B'—C7B'—H7BB | 126.0 |
C1B—Fe1B—C1B' | 9.2 (3) | Fe1B—C7B'—H7BB | 126.0 |
C10'—Fe1B—C1B' | 114.6 (3) | C9B'—C8B'—C7B' | 108.00 (6) |
C5B—Fe1B—C1B' | 50.2 (2) | C9B'—C8B'—Fe1B | 68.5 (2) |
C2B'—Fe1B—C1B' | 40.93 (13) | C7B'—C8B'—Fe1B | 69.8 (3) |
C3B'—Fe1B—C1B' | 68.92 (16) | C9B'—C8B'—H8BB | 126.0 |
C6B'—Fe1B—C1B' | 108.1 (2) | C7B'—C8B'—H8BB | 126.0 |
C9B'—Fe1B—C1B' | 147.1 (3) | Fe1B—C8B'—H8BB | 126.0 |
C1B—Fe1B—C4B' | 61.8 (2) | C8B'—C9B'—C10' | 108.00 (6) |
C10'—Fe1B—C4B' | 130.3 (3) | C8B'—C9B'—Fe1B | 70.9 (3) |
C5B—Fe1B—C4B' | 28.4 (2) | C10'—C9B'—Fe1B | 68.6 (3) |
C2B'—Fe1B—C4B' | 68.92 (16) | C8B'—C9B'—H9BB | 126.0 |
C3B'—Fe1B—C4B' | 40.92 (13) | C10'—C9B'—H9BB | 126.0 |
C6B'—Fe1B—C4B' | 169.6 (3) | Fe1B—C9B'—H9BB | 126.0 |
C9B'—Fe1B—C4B' | 108.2 (2) | C6B'—C10'—C9B' | 108.00 (6) |
C1B'—Fe1B—C4B' | 68.44 (14) | C6B'—C10'—Fe1B | 70.1 (3) |
C1B—Fe1B—C8B | 149.8 (3) | C9B'—C10'—Fe1B | 70.2 (3) |
C10'—Fe1B—C8B | 69.6 (2) | C6B'—C10'—H10C | 126.0 |
C5B—Fe1B—C8B | 167.9 (3) | C9B'—C10'—H10C | 126.0 |
C2B'—Fe1B—C8B | 114.1 (2) | Fe1B—C10'—H10C | 126.0 |
C3B'—Fe1B—C8B | 114.2 (2) | ||
C10A—Fe1A—C1A—C2A | 76.1 (3) | C10'—Fe1B—C6B—C7B | 131.9 (11) |
C8A—Fe1A—C1A—C2A | −166.6 (4) | C5B—Fe1B—C6B—C7B | −154.2 (3) |
C9A—Fe1A—C1A—C2A | 42.3 (6) | C2B'—Fe1B—C6B—C7B | −64.9 (4) |
C5A—Fe1A—C1A—C2A | −120.2 (4) | C6B'—Fe1B—C6B—C7B | −3.9 (5) |
C4A—Fe1A—C1A—C2A | −82.4 (3) | C9B'—Fe1B—C6B—C7B | 108.8 (3) |
C3A—Fe1A—C1A—C2A | −38.3 (2) | C1B'—Fe1B—C6B—C7B | −100.8 (3) |
C7A—Fe1A—C1A—C2A | 160.1 (2) | C4B'—Fe1B—C6B—C7B | −177.3 (4) |
C6A—Fe1A—C1A—C2A | 117.7 (2) | C8B—Fe1B—C6B—C7B | 37.79 (12) |
C10A—Fe1A—C1A—C5A | −163.8 (3) | C2B—Fe1B—C6B—C7B | −70.1 (3) |
C2A—Fe1A—C1A—C5A | 120.2 (4) | C9B—Fe1B—C6B—C7B | 81.75 (19) |
C8A—Fe1A—C1A—C5A | −46.4 (6) | C10B—C6B—C7B—C8B | 0.00 (2) |
C9A—Fe1A—C1A—C5A | 162.4 (5) | Fe1B—C6B—C7B—C8B | −59.3 (3) |
C4A—Fe1A—C1A—C5A | 37.8 (3) | C10B—C6B—C7B—Fe1B | 59.3 (3) |
C3A—Fe1A—C1A—C5A | 81.9 (3) | C1B—Fe1B—C7B—C8B | −154.6 (3) |
C7A—Fe1A—C1A—C5A | −79.7 (3) | C10'—Fe1B—C7B—C8B | 106.4 (3) |
C6A—Fe1A—C1A—C5A | −122.2 (3) | C5B—Fe1B—C7B—C8B | 169.9 (4) |
C10A—Fe1A—C1A—Cl1A | −45.2 (4) | C2B'—Fe1B—C7B—C8B | −104.0 (3) |
C2A—Fe1A—C1A—Cl1A | −121.3 (4) | C3B'—Fe1B—C7B—C8B | −67.3 (4) |
C8A—Fe1A—C1A—Cl1A | 72.2 (6) | C6B'—Fe1B—C7B—C8B | 131.1 (15) |
C9A—Fe1A—C1A—Cl1A | −79.0 (6) | C9B'—Fe1B—C7B—C8B | 66.9 (3) |
C5A—Fe1A—C1A—Cl1A | 118.6 (5) | C1B'—Fe1B—C7B—C8B | −147.7 (3) |
C4A—Fe1A—C1A—Cl1A | 156.4 (4) | C2B—Fe1B—C7B—C8B | −110.8 (3) |
C3A—Fe1A—C1A—Cl1A | −159.5 (4) | C9B—Fe1B—C7B—C8B | 37.88 (13) |
C7A—Fe1A—C1A—Cl1A | 38.9 (4) | C1B—Fe1B—C7B—C6B | 86.3 (3) |
C6A—Fe1A—C1A—Cl1A | −3.6 (4) | C10'—Fe1B—C7B—C6B | −12.7 (3) |
C5A—C1A—C2A—C3A | 0.1 (4) | C5B—Fe1B—C7B—C6B | 50.8 (5) |
Cl1A—C1A—C2A—C3A | −176.9 (3) | C2B'—Fe1B—C7B—C6B | 136.9 (3) |
Fe1A—C1A—C2A—C3A | 59.7 (3) | C3B'—Fe1B—C7B—C6B | 173.6 (4) |
C5A—C1A—C2A—Fe1A | −59.6 (3) | C6B'—Fe1B—C7B—C6B | 12.0 (14) |
Cl1A—C1A—C2A—Fe1A | 123.5 (3) | C9B'—Fe1B—C7B—C6B | −52.2 (3) |
C10A—Fe1A—C2A—C1A | −122.5 (3) | C1B'—Fe1B—C7B—C6B | 93.2 (3) |
C8A—Fe1A—C2A—C1A | 164.4 (4) | C8B—Fe1B—C7B—C6B | −119.09 (15) |
C9A—Fe1A—C2A—C1A | −164.1 (2) | C2B—Fe1B—C7B—C6B | 130.1 (3) |
C5A—Fe1A—C2A—C1A | 37.8 (3) | C9B—Fe1B—C7B—C6B | −81.21 (18) |
C4A—Fe1A—C2A—C1A | 80.9 (3) | C6B—C7B—C8B—C9B | 0.00 (2) |
C3A—Fe1A—C2A—C1A | 118.6 (4) | Fe1B—C7B—C8B—C9B | −59.8 (3) |
C7A—Fe1A—C2A—C1A | −48.4 (5) | C6B—C7B—C8B—Fe1B | 59.8 (3) |
C6A—Fe1A—C2A—C1A | −80.5 (3) | C1B—Fe1B—C8B—C9B | 168.6 (5) |
C1A—Fe1A—C2A—C3A | −118.6 (4) | C10'—Fe1B—C8B—C9B | 67.3 (3) |
C10A—Fe1A—C2A—C3A | 118.9 (3) | C5B—Fe1B—C8B—C9B | −36.6 (11) |
C8A—Fe1A—C2A—C3A | 45.8 (6) | C2B'—Fe1B—C8B—C9B | −148.0 (3) |
C9A—Fe1A—C2A—C3A | 77.3 (3) | C3B'—Fe1B—C8B—C9B | −102.6 (3) |
C5A—Fe1A—C2A—C3A | −80.8 (3) | C6B'—Fe1B—C8B—C9B | 108.9 (3) |
C4A—Fe1A—C2A—C3A | −37.7 (3) | C9B'—Fe1B—C8B—C9B | 22.7 (3) |
C7A—Fe1A—C2A—C3A | −167.0 (4) | C1B'—Fe1B—C8B—C9B | 171.6 (4) |
C6A—Fe1A—C2A—C3A | 160.8 (3) | C4B'—Fe1B—C8B—C9B | −62.2 (4) |
C1A—C2A—C3A—C4A | −0.1 (4) | C2B—Fe1B—C8B—C9B | −154.5 (3) |
Fe1A—C2A—C3A—C4A | 58.9 (3) | C1B—Fe1B—C8B—C7B | 49.7 (5) |
C1A—C2A—C3A—Fe1A | −59.0 (3) | C10'—Fe1B—C8B—C7B | −51.5 (3) |
C1A—Fe1A—C3A—C4A | −81.4 (3) | C5B—Fe1B—C8B—C7B | −155.5 (11) |
C10A—Fe1A—C3A—C4A | 161.4 (3) | C2B'—Fe1B—C8B—C7B | 93.1 (3) |
C2A—Fe1A—C3A—C4A | −119.3 (4) | C3B'—Fe1B—C8B—C7B | 138.5 (3) |
C8A—Fe1A—C3A—C4A | 77.3 (3) | C6B'—Fe1B—C8B—C7B | −9.9 (3) |
C9A—Fe1A—C3A—C4A | 119.2 (3) | C9B'—Fe1B—C8B—C7B | −96.2 (3) |
C5A—Fe1A—C3A—C4A | −36.6 (3) | C1B'—Fe1B—C8B—C7B | 52.7 (4) |
C7A—Fe1A—C3A—C4A | 45.7 (7) | C4B'—Fe1B—C8B—C7B | 178.9 (4) |
C6A—Fe1A—C3A—C4A | −165.3 (4) | C2B—Fe1B—C8B—C7B | 86.6 (3) |
C1A—Fe1A—C3A—C2A | 37.9 (3) | C9B—Fe1B—C8B—C7B | −118.88 (15) |
C10A—Fe1A—C3A—C2A | −79.3 (3) | C7B—C8B—C9B—C10B | 0.00 (4) |
C8A—Fe1A—C3A—C2A | −163.3 (3) | Fe1B—C8B—C9B—C10B | −59.9 (3) |
C9A—Fe1A—C3A—C2A | −121.5 (3) | C7B—C8B—C9B—Fe1B | 59.9 (3) |
C5A—Fe1A—C3A—C2A | 82.7 (3) | C1B—Fe1B—C9B—C8B | −152.2 (11) |
C4A—Fe1A—C3A—C2A | 119.3 (4) | C10'—Fe1B—C9B—C8B | −93.1 (3) |
C7A—Fe1A—C3A—C2A | 165.0 (5) | C5B—Fe1B—C9B—C8B | 170.7 (3) |
C6A—Fe1A—C3A—C2A | −46.0 (6) | C2B'—Fe1B—C9B—C8B | 56.4 (4) |
C2A—C3A—C4A—C5A | 0.0 (4) | C3B'—Fe1B—C9B—C8B | 97.4 (3) |
Fe1A—C3A—C4A—C5A | 58.7 (3) | C6B'—Fe1B—C9B—C8B | −48.2 (3) |
C2A—C3A—C4A—Fe1A | −58.7 (3) | C9B'—Fe1B—C9B—C8B | −132.9 (5) |
C1A—Fe1A—C4A—C5A | −39.0 (3) | C4B'—Fe1B—C9B—C8B | 142.7 (3) |
C10A—Fe1A—C4A—C5A | −166.0 (4) | C2B—Fe1B—C9B—C8B | 50.8 (5) |
C2A—Fe1A—C4A—C5A | −82.8 (3) | C1B—Fe1B—C9B—C10B | −33.2 (11) |
C8A—Fe1A—C4A—C5A | 117.4 (3) | C10'—Fe1B—C9B—C10B | 25.9 (3) |
C9A—Fe1A—C4A—C5A | 160.2 (2) | C5B—Fe1B—C9B—C10B | −70.3 (4) |
C3A—Fe1A—C4A—C5A | −120.6 (4) | C2B'—Fe1B—C9B—C10B | 175.4 (4) |
C7A—Fe1A—C4A—C5A | 76.2 (3) | C3B'—Fe1B—C9B—C10B | −143.6 (3) |
C6A—Fe1A—C4A—C5A | 42.0 (6) | C6B'—Fe1B—C9B—C10B | 70.8 (3) |
C1A—Fe1A—C4A—C3A | 81.6 (3) | C9B'—Fe1B—C9B—C10B | −13.9 (5) |
C10A—Fe1A—C4A—C3A | −45.4 (6) | C4B'—Fe1B—C9B—C10B | −98.3 (3) |
C2A—Fe1A—C4A—C3A | 37.8 (3) | C8B—Fe1B—C9B—C10B | 119.00 (15) |
C8A—Fe1A—C4A—C3A | −122.0 (3) | C2B—Fe1B—C9B—C10B | 169.8 (5) |
C9A—Fe1A—C4A—C3A | −79.2 (3) | C7B—C6B—C10B—C9B | 0.00 (4) |
C5A—Fe1A—C4A—C3A | 120.6 (4) | Fe1B—C6B—C10B—C9B | 59.1 (3) |
C7A—Fe1A—C4A—C3A | −163.2 (3) | C7B—C6B—C10B—Fe1B | −59.1 (3) |
C6A—Fe1A—C4A—C3A | 162.5 (5) | C8B—C9B—C10B—C6B | 0.00 (5) |
C3A—C4A—C5A—C1A | 0.0 (4) | Fe1B—C9B—C10B—C6B | −59.5 (3) |
Fe1A—C4A—C5A—C1A | 58.7 (3) | C8B—C9B—C10B—Fe1B | 59.5 (3) |
C3A—C4A—C5A—Fe1A | −58.7 (3) | C1B—Fe1B—C10B—C6B | −69.3 (3) |
C2A—C1A—C5A—C4A | −0.1 (4) | C10'—Fe1B—C10B—C6B | −6.1 (5) |
Cl1A—C1A—C5A—C4A | 177.0 (3) | C5B—Fe1B—C10B—C6B | −110.8 (3) |
Fe1A—C1A—C5A—C4A | −59.9 (3) | C3B'—Fe1B—C10B—C6B | −177.0 (4) |
C2A—C1A—C5A—Fe1A | 59.8 (3) | C6B'—Fe1B—C10B—C6B | 29.2 (3) |
Cl1A—C1A—C5A—Fe1A | −123.2 (3) | C9B'—Fe1B—C10B—C6B | 145.2 (10) |
C1A—Fe1A—C5A—C4A | 118.1 (4) | C1B'—Fe1B—C10B—C6B | −59.2 (4) |
C10A—Fe1A—C5A—C4A | 163.5 (5) | C4B'—Fe1B—C10B—C6B | −140.8 (3) |
C2A—Fe1A—C5A—C4A | 81.2 (3) | C8B—Fe1B—C10B—C6B | 81.44 (18) |
C8A—Fe1A—C5A—C4A | −80.7 (3) | C2B—Fe1B—C10B—C6B | −36.5 (11) |
C9A—Fe1A—C5A—C4A | −46.8 (6) | C9B—Fe1B—C10B—C6B | 119.29 (16) |
C3A—Fe1A—C5A—C4A | 37.2 (3) | C1B—Fe1B—C10B—C9B | 171.4 (3) |
C7A—Fe1A—C5A—C4A | −122.5 (3) | C10'—Fe1B—C10B—C9B | −125.4 (5) |
C6A—Fe1A—C5A—C4A | −164.5 (3) | C5B—Fe1B—C10B—C9B | 129.9 (3) |
C10A—Fe1A—C5A—C1A | 45.4 (7) | C3B'—Fe1B—C10B—C9B | 63.7 (4) |
C2A—Fe1A—C5A—C1A | −36.9 (3) | C6B'—Fe1B—C10B—C9B | −90.1 (3) |
C8A—Fe1A—C5A—C1A | 161.1 (3) | C9B'—Fe1B—C10B—C9B | 25.9 (9) |
C9A—Fe1A—C5A—C1A | −164.9 (4) | C1B'—Fe1B—C10B—C9B | −178.5 (3) |
C4A—Fe1A—C5A—C1A | −118.1 (4) | C4B'—Fe1B—C10B—C9B | 99.9 (3) |
C3A—Fe1A—C5A—C1A | −81.0 (3) | C8B—Fe1B—C10B—C9B | −37.85 (12) |
C7A—Fe1A—C5A—C1A | 119.3 (3) | C2B—Fe1B—C10B—C9B | −155.8 (10) |
C6A—Fe1A—C5A—C1A | 77.4 (3) | C1B—Fe1B—C1B'—C2B' | −124.6 (18) |
C1A—Fe1A—C6A—C10A | −121.8 (3) | C10'—Fe1B—C1B'—C2B' | 152.0 (3) |
C2A—Fe1A—C6A—C10A | −79.5 (3) | C5B—Fe1B—C1B'—C2B' | −107.9 (4) |
C8A—Fe1A—C6A—C10A | 81.7 (3) | C3B'—Fe1B—C1B'—C2B' | −38.18 (14) |
C9A—Fe1A—C6A—C10A | 37.5 (2) | C6B'—Fe1B—C1B'—C2B' | 108.2 (3) |
C5A—Fe1A—C6A—C10A | −164.6 (2) | C9B'—Fe1B—C1B'—C2B' | −172.7 (5) |
C4A—Fe1A—C6A—C10A | 164.0 (5) | C4B'—Fe1B—C1B'—C2B' | −82.3 (2) |
C3A—Fe1A—C6A—C10A | −46.1 (6) | C8B—Fe1B—C1B'—C2B' | 64.7 (4) |
C7A—Fe1A—C6A—C10A | 118.7 (4) | C2B—Fe1B—C1B'—C2B' | 4.4 (5) |
C1A—Fe1A—C6A—C7A | 119.5 (3) | C1B—Fe1B—C1B'—C5B' | −5.1 (18) |
C10A—Fe1A—C6A—C7A | −118.7 (4) | C10'—Fe1B—C1B'—C5B' | −88.4 (3) |
C2A—Fe1A—C6A—C7A | 161.8 (3) | C5B—Fe1B—C1B'—C5B' | 11.6 (4) |
C8A—Fe1A—C6A—C7A | −37.0 (3) | C2B'—Fe1B—C1B'—C5B' | 119.52 (16) |
C9A—Fe1A—C6A—C7A | −81.2 (3) | C3B'—Fe1B—C1B'—C5B' | 81.34 (19) |
C5A—Fe1A—C6A—C7A | 76.8 (3) | C6B'—Fe1B—C1B'—C5B' | −132.3 (3) |
C4A—Fe1A—C6A—C7A | 45.3 (7) | C9B'—Fe1B—C1B'—C5B' | −53.1 (5) |
C3A—Fe1A—C6A—C7A | −164.8 (5) | C4B'—Fe1B—C1B'—C5B' | 37.26 (14) |
C10A—C6A—C7A—C8A | −0.3 (4) | C8B—Fe1B—C1B'—C5B' | −175.8 (4) |
Fe1A—C6A—C7A—C8A | 58.9 (3) | C2B—Fe1B—C1B'—C5B' | 123.9 (5) |
C10A—C6A—C7A—Fe1A | −59.1 (3) | C1B—Fe1B—C1B'—Cl1' | 111 (2) |
C1A—Fe1A—C7A—C8A | 161.0 (2) | C10'—Fe1B—C1B'—Cl1' | 27.4 (6) |
C10A—Fe1A—C7A—C8A | −81.9 (2) | C5B—Fe1B—C1B'—Cl1' | 127.5 (7) |
C2A—Fe1A—C7A—C8A | −163.8 (4) | C2B'—Fe1B—C1B'—Cl1' | −124.6 (7) |
C9A—Fe1A—C7A—C8A | −37.9 (2) | C3B'—Fe1B—C1B'—Cl1' | −162.8 (7) |
C5A—Fe1A—C7A—C8A | 117.8 (2) | C6B'—Fe1B—C1B'—Cl1' | −16.5 (6) |
C4A—Fe1A—C7A—C8A | 76.7 (3) | C9B'—Fe1B—C1B'—Cl1' | 62.7 (7) |
C3A—Fe1A—C7A—C8A | 42.3 (6) | C4B'—Fe1B—C1B'—Cl1' | 153.1 (7) |
C6A—Fe1A—C7A—C8A | −119.8 (3) | C8B—Fe1B—C1B'—Cl1' | −59.9 (7) |
C1A—Fe1A—C7A—C6A | −79.2 (3) | C2B—Fe1B—C1B'—Cl1' | −120.2 (7) |
C10A—Fe1A—C7A—C6A | 37.9 (3) | C5B'—C1B'—C2B'—C3B' | 0.00 (2) |
C2A—Fe1A—C7A—C6A | −44.1 (5) | Cl1'—C1B'—C2B'—C3B' | −179.1 (7) |
C8A—Fe1A—C7A—C6A | 119.8 (3) | Fe1B—C1B'—C2B'—C3B' | 59.5 (3) |
C9A—Fe1A—C7A—C6A | 81.9 (3) | C5B'—C1B'—C2B'—Fe1B | −59.5 (3) |
C5A—Fe1A—C7A—C6A | −122.4 (3) | Cl1'—C1B'—C2B'—Fe1B | 121.4 (6) |
C4A—Fe1A—C7A—C6A | −163.5 (3) | C1B—Fe1B—C2B'—C1B' | 10.4 (4) |
C3A—Fe1A—C7A—C6A | 162.1 (5) | C10'—Fe1B—C2B'—C1B' | −51.9 (5) |
C6A—C7A—C8A—C9A | 0.4 (4) | C5B—Fe1B—C2B'—C1B' | 50.7 (3) |
Fe1A—C7A—C8A—C9A | 59.4 (3) | C3B'—Fe1B—C2B'—C1B' | 118.91 (16) |
C6A—C7A—C8A—Fe1A | −58.9 (3) | C6B'—Fe1B—C2B'—C1B' | −88.7 (3) |
C1A—Fe1A—C8A—C7A | −46.0 (5) | C4B'—Fe1B—C2B'—C1B' | 80.99 (19) |
C10A—Fe1A—C8A—C7A | 81.4 (3) | C8B—Fe1B—C2B'—C1B' | −141.2 (3) |
C2A—Fe1A—C8A—C7A | 161.1 (4) | C2B—Fe1B—C2B'—C1B' | −22 (3) |
C9A—Fe1A—C8A—C7A | 119.5 (3) | C9B—Fe1B—C2B'—C1B' | −177.6 (4) |
C5A—Fe1A—C8A—C7A | −80.2 (3) | C1B—Fe1B—C2B'—C3B' | −108.5 (4) |
C4A—Fe1A—C8A—C7A | −122.1 (3) | C10'—Fe1B—C2B'—C3B' | −170.8 (4) |
C3A—Fe1A—C8A—C7A | −164.2 (2) | C5B—Fe1B—C2B'—C3B' | −68.2 (3) |
C6A—Fe1A—C8A—C7A | 37.7 (2) | C6B'—Fe1B—C2B'—C3B' | 152.4 (3) |
C1A—Fe1A—C8A—C9A | −165.5 (4) | C1B'—Fe1B—C2B'—C3B' | −118.91 (16) |
C10A—Fe1A—C8A—C9A | −38.1 (2) | C4B'—Fe1B—C2B'—C3B' | −37.92 (13) |
C2A—Fe1A—C8A—C9A | 41.7 (6) | C8B—Fe1B—C2B'—C3B' | 99.9 (3) |
C5A—Fe1A—C8A—C9A | 160.4 (3) | C2B—Fe1B—C2B'—C3B' | −141 (3) |
C4A—Fe1A—C8A—C9A | 118.4 (3) | C9B—Fe1B—C2B'—C3B' | 63.4 (4) |
C3A—Fe1A—C8A—C9A | 76.3 (3) | C1B'—C2B'—C3B'—C4B' | 0.00 (2) |
C7A—Fe1A—C8A—C9A | −119.5 (3) | Fe1B—C2B'—C3B'—C4B' | 60.2 (3) |
C6A—Fe1A—C8A—C9A | −81.8 (3) | C1B'—C2B'—C3B'—Fe1B | −60.2 (3) |
C7A—C8A—C9A—C10A | −0.4 (4) | C1B—Fe1B—C3B'—C4B' | −71.2 (3) |
Fe1A—C8A—C9A—C10A | 59.4 (3) | C10'—Fe1B—C3B'—C4B' | 31.4 (14) |
C7A—C8A—C9A—Fe1A | −59.9 (3) | C5B—Fe1B—C3B'—C4B' | −25.9 (3) |
C1A—Fe1A—C9A—C10A | 45.1 (6) | C2B'—Fe1B—C3B'—C4B' | −118.92 (15) |
C2A—Fe1A—C9A—C10A | 76.7 (3) | C6B'—Fe1B—C3B'—C4B' | −171.5 (5) |
C8A—Fe1A—C9A—C10A | −118.6 (4) | C9B'—Fe1B—C3B'—C4B' | 68.1 (4) |
C5A—Fe1A—C9A—C10A | −165.4 (4) | C1B'—Fe1B—C3B'—C4B' | −80.99 (19) |
C4A—Fe1A—C9A—C10A | 161.0 (2) | C8B—Fe1B—C3B'—C4B' | 141.5 (3) |
C3A—Fe1A—C9A—C10A | 118.7 (2) | C2B—Fe1B—C3B'—C4B' | −113.1 (4) |
C7A—Fe1A—C9A—C10A | −81.4 (3) | C9B—Fe1B—C3B'—C4B' | 96.5 (3) |
C6A—Fe1A—C9A—C10A | −37.3 (2) | C1B—Fe1B—C3B'—C2B' | 47.8 (3) |
C1A—Fe1A—C9A—C8A | 163.7 (5) | C10'—Fe1B—C3B'—C2B' | 150.3 (14) |
C10A—Fe1A—C9A—C8A | 118.6 (4) | C5B—Fe1B—C3B'—C2B' | 93.1 (3) |
C2A—Fe1A—C9A—C8A | −164.7 (3) | C6B'—Fe1B—C3B'—C2B' | −52.6 (5) |
C5A—Fe1A—C9A—C8A | −46.9 (6) | C9B'—Fe1B—C3B'—C2B' | −173.0 (3) |
C4A—Fe1A—C9A—C8A | −80.5 (3) | C1B'—Fe1B—C3B'—C2B' | 37.93 (13) |
C3A—Fe1A—C9A—C8A | −122.7 (3) | C4B'—Fe1B—C3B'—C2B' | 118.92 (15) |
C7A—Fe1A—C9A—C8A | 37.2 (3) | C8B—Fe1B—C3B'—C2B' | −99.5 (3) |
C6A—Fe1A—C9A—C8A | 81.3 (3) | C2B—Fe1B—C3B'—C2B' | 5.8 (4) |
C7A—C6A—C10A—C9A | 0.0 (4) | C9B—Fe1B—C3B'—C2B' | −144.6 (3) |
Fe1A—C6A—C10A—C9A | −59.3 (3) | C2B'—C3B'—C4B'—C5B' | 0.00 (4) |
C7A—C6A—C10A—Fe1A | 59.3 (3) | Fe1B—C3B'—C4B'—C5B' | 59.5 (3) |
C8A—C9A—C10A—C6A | 0.2 (4) | C2B'—C3B'—C4B'—Fe1B | −59.5 (3) |
Fe1A—C9A—C10A—C6A | 59.6 (3) | C1B—Fe1B—C4B'—C3B' | 89.3 (3) |
C8A—C9A—C10A—Fe1A | −59.4 (3) | C10'—Fe1B—C4B'—C3B' | −173.2 (4) |
C1A—Fe1A—C10A—C6A | 77.0 (3) | C5B—Fe1B—C4B'—C3B' | 126.5 (6) |
C2A—Fe1A—C10A—C6A | 118.3 (3) | C2B'—Fe1B—C4B'—C3B' | 38.17 (14) |
C8A—Fe1A—C10A—C6A | −81.6 (3) | C6B'—Fe1B—C4B'—C3B' | 154.5 (13) |
C9A—Fe1A—C10A—C6A | −119.8 (4) | C9B'—Fe1B—C4B'—C3B' | −132.6 (4) |
C5A—Fe1A—C10A—C6A | 42.4 (6) | C1B'—Fe1B—C4B'—C3B' | 82.3 (2) |
C4A—Fe1A—C10A—C6A | −166.2 (4) | C8B—Fe1B—C4B'—C3B' | −64.5 (4) |
C3A—Fe1A—C10A—C6A | 160.7 (3) | C2B—Fe1B—C4B'—C3B' | 45.1 (3) |
C7A—Fe1A—C10A—C6A | −38.2 (3) | C9B—Fe1B—C4B'—C3B' | −103.4 (3) |
C1A—Fe1A—C10A—C9A | −163.1 (3) | C1B—Fe1B—C4B'—C5B' | −30.3 (3) |
C2A—Fe1A—C10A—C9A | −121.8 (3) | C10'—Fe1B—C4B'—C5B' | 67.3 (4) |
C8A—Fe1A—C10A—C9A | 38.3 (3) | C5B—Fe1B—C4B'—C5B' | 6.9 (6) |
C5A—Fe1A—C10A—C9A | 162.3 (5) | C2B'—Fe1B—C4B'—C5B' | −81.37 (18) |
C4A—Fe1A—C10A—C9A | −46.4 (5) | C3B'—Fe1B—C4B'—C5B' | −119.54 (16) |
C3A—Fe1A—C10A—C9A | −79.5 (3) | C6B'—Fe1B—C4B'—C5B' | 35.0 (13) |
C7A—Fe1A—C10A—C9A | 81.6 (3) | C9B'—Fe1B—C4B'—C5B' | 107.9 (3) |
C6A—Fe1A—C10A—C9A | 119.8 (4) | C1B'—Fe1B—C4B'—C5B' | −37.28 (13) |
C10'—Fe1B—C1B—C2B | 143.1 (3) | C8B—Fe1B—C4B'—C5B' | 176.0 (4) |
C5B—Fe1B—C1B—C2B | −118.06 (15) | C2B—Fe1B—C4B'—C5B' | −74.5 (3) |
C2B'—Fe1B—C1B—C2B | −5.4 (4) | C9B—Fe1B—C4B'—C5B' | 137.1 (3) |
C3B'—Fe1B—C1B—C2B | −47.6 (3) | C3B'—C4B'—C5B'—C1B' | 0.00 (5) |
C6B'—Fe1B—C1B—C2B | 98.0 (3) | Fe1B—C4B'—C5B'—C1B' | 58.4 (3) |
C9B'—Fe1B—C1B—C2B | −176.9 (4) | C3B'—C4B'—C5B'—Fe1B | −58.4 (3) |
C1B'—Fe1B—C1B—C2B | 42.5 (19) | C2B'—C1B'—C5B'—C4B' | 0.00 (4) |
C4B'—Fe1B—C1B—C2B | −92.3 (3) | Cl1'—C1B'—C5B'—C4B' | 179.1 (7) |
C8B—Fe1B—C1B—C2B | 54.2 (5) | Fe1B—C1B'—C5B'—C4B' | −58.4 (3) |
C9B—Fe1B—C1B—C2B | −163.0 (11) | C2B'—C1B'—C5B'—Fe1B | 58.4 (3) |
C10'—Fe1B—C1B—C5B | −98.8 (3) | Cl1'—C1B'—C5B'—Fe1B | −122.4 (6) |
C2B'—Fe1B—C1B—C5B | 112.6 (4) | C1B—Fe1B—C5B'—C4B' | 121.4 (6) |
C3B'—Fe1B—C1B—C5B | 70.5 (3) | C10'—Fe1B—C5B'—C4B' | −132.4 (3) |
C6B'—Fe1B—C1B—C5B | −143.9 (3) | C5B—Fe1B—C5B'—C4B' | −15.2 (12) |
C9B'—Fe1B—C1B—C5B | −58.9 (4) | C2B'—Fe1B—C5B'—C4B' | 82.1 (2) |
C1B'—Fe1B—C1B—C5B | 160.5 (19) | C3B'—Fe1B—C5B'—C4B' | 37.74 (13) |
C4B'—Fe1B—C1B—C5B | 25.8 (3) | C6B'—Fe1B—C5B'—C4B' | −172.2 (3) |
C8B—Fe1B—C1B—C5B | 172.2 (5) | C9B'—Fe1B—C5B'—C4B' | −88.8 (4) |
C2B—Fe1B—C1B—C5B | 118.06 (15) | C1B'—Fe1B—C5B'—C4B' | 119.90 (18) |
C9B—Fe1B—C1B—C5B | −44.9 (11) | C2B—Fe1B—C5B'—C4B' | 88.5 (3) |
C10'—Fe1B—C1B—Cl1B | 26.7 (6) | C9B—Fe1B—C5B'—C4B' | −68.1 (4) |
C5B—Fe1B—C1B—Cl1B | 125.5 (6) | C1B—Fe1B—C5B'—C1B' | 1.5 (6) |
C2B'—Fe1B—C1B—Cl1B | −121.8 (7) | C10'—Fe1B—C5B'—C1B' | 107.7 (4) |
C3B'—Fe1B—C1B—Cl1B | −164.0 (6) | C5B—Fe1B—C5B'—C1B' | −135.1 (13) |
C6B'—Fe1B—C1B—Cl1B | −18.4 (6) | C2B'—Fe1B—C5B'—C1B' | −37.75 (13) |
C9B'—Fe1B—C1B—Cl1B | 66.7 (6) | C3B'—Fe1B—C5B'—C1B' | −82.2 (2) |
C1B'—Fe1B—C1B—Cl1B | −73.9 (18) | C6B'—Fe1B—C5B'—C1B' | 67.9 (4) |
C4B'—Fe1B—C1B—Cl1B | 151.3 (6) | C9B'—Fe1B—C5B'—C1B' | 151.3 (4) |
C8B—Fe1B—C1B—Cl1B | −62.2 (7) | C4B'—Fe1B—C5B'—C1B' | −119.90 (18) |
C2B—Fe1B—C1B—Cl1B | −116.4 (6) | C2B—Fe1B—C5B'—C1B' | −31.4 (4) |
C9B—Fe1B—C1B—Cl1B | 80.6 (13) | C9B—Fe1B—C5B'—C1B' | 172.0 (4) |
C5B—C1B—C2B—C3B | 0.00 (2) | C1B—Fe1B—C6B'—C10' | 99.0 (3) |
Cl1B—C1B—C2B—C3B | −177.3 (6) | C5B—Fe1B—C6B'—C10' | 59.6 (4) |
Fe1B—C1B—C2B—C3B | 60.7 (3) | C2B'—Fe1B—C6B'—C10' | 150.5 (3) |
C5B—C1B—C2B—Fe1B | −60.7 (3) | C3B'—Fe1B—C6B'—C10' | −174.1 (5) |
Cl1B—C1B—C2B—Fe1B | 122.0 (5) | C9B'—Fe1B—C6B'—C10' | −38.24 (12) |
C10'—Fe1B—C2B—C1B | −61.9 (4) | C1B'—Fe1B—C6B'—C10' | 107.0 (3) |
C5B—Fe1B—C2B—C1B | 38.77 (13) | C4B'—Fe1B—C6B'—C10' | 38.3 (12) |
C2B'—Fe1B—C2B—C1B | 144 (3) | C8B—Fe1B—C6B'—C10' | −109.2 (4) |
C3B'—Fe1B—C2B—C1B | 108.8 (4) | C2B—Fe1B—C6B'—C10' | 143.9 (3) |
C6B'—Fe1B—C2B—C1B | −100.3 (3) | C9B—Fe1B—C6B'—C10' | −68.0 (3) |
C1B'—Fe1B—C2B—C1B | −10.8 (5) | C1B—Fe1B—C6B'—C7B' | −141.9 (3) |
C4B'—Fe1B—C2B—C1B | 69.1 (3) | C10'—Fe1B—C6B'—C7B' | 119.12 (15) |
C8B—Fe1B—C2B—C1B | −152.7 (3) | C5B—Fe1B—C6B'—C7B' | 178.7 (4) |
C9B—Fe1B—C2B—C1B | 172.8 (5) | C2B'—Fe1B—C6B'—C7B' | −90.4 (3) |
C1B—Fe1B—C2B—C3B | −119.17 (15) | C3B'—Fe1B—C6B'—C7B' | −55.0 (5) |
C10'—Fe1B—C2B—C3B | 178.9 (4) | C9B'—Fe1B—C6B'—C7B' | 80.88 (18) |
C5B—Fe1B—C2B—C3B | −80.41 (18) | C1B'—Fe1B—C6B'—C7B' | −133.9 (3) |
C2B'—Fe1B—C2B—C3B | 25 (3) | C4B'—Fe1B—C6B'—C7B' | 157.4 (12) |
C3B'—Fe1B—C2B—C3B | −10.4 (4) | C8B—Fe1B—C6B'—C7B' | 9.9 (3) |
C6B'—Fe1B—C2B—C3B | 140.5 (3) | C2B—Fe1B—C6B'—C7B' | −97.0 (3) |
C1B'—Fe1B—C2B—C3B | −130.0 (5) | C9B—Fe1B—C6B'—C7B' | 51.1 (3) |
C4B'—Fe1B—C2B—C3B | −50.1 (3) | C10'—C6B'—C7B'—C8B' | 0.00 (2) |
C8B—Fe1B—C2B—C3B | 88.1 (3) | Fe1B—C6B'—C7B'—C8B' | −58.8 (2) |
C9B—Fe1B—C2B—C3B | 53.6 (5) | C10'—C6B'—C7B'—Fe1B | 58.8 (2) |
C1B—C2B—C3B—C4B | 0.00 (2) | C1B—Fe1B—C7B'—C6B' | 63.1 (4) |
Fe1B—C2B—C3B—C4B | 58.1 (3) | C10'—Fe1B—C7B'—C6B' | −38.13 (13) |
C1B—C2B—C3B—Fe1B | −58.1 (3) | C2B'—Fe1B—C7B'—C6B' | 106.9 (3) |
C1B—Fe1B—C3B—C4B | −82.3 (2) | C3B'—Fe1B—C7B'—C6B' | 151.2 (3) |
C5B—Fe1B—C3B—C4B | −37.44 (13) | C9B'—Fe1B—C7B'—C6B' | −82.54 (18) |
C2B'—Fe1B—C3B—C4B | −125.4 (6) | C1B'—Fe1B—C7B'—C6B' | 66.5 (4) |
C3B'—Fe1B—C3B—C4B | 7.8 (17) | C4B'—Fe1B—C7B'—C6B' | −172.3 (4) |
C6B'—Fe1B—C3B—C4B | 176.4 (4) | C8B—Fe1B—C7B'—C6B' | −130.8 (17) |
C9B'—Fe1B—C3B—C4B | 60.3 (4) | C2B—Fe1B—C7B'—C6B' | 100.2 (3) |
C1B'—Fe1B—C3B—C4B | −92.1 (3) | C9B—Fe1B—C7B'—C6B' | −106.2 (3) |
C4B'—Fe1B—C3B—C4B | −11.5 (3) | C1B—Fe1B—C7B'—C8B' | −177.0 (4) |
C8B—Fe1B—C3B—C4B | 129.9 (3) | C10'—Fe1B—C7B'—C8B' | 81.79 (18) |
C2B—Fe1B—C3B—C4B | −120.44 (16) | C2B'—Fe1B—C7B'—C8B' | −133.2 (3) |
C9B—Fe1B—C3B—C4B | 86.4 (3) | C3B'—Fe1B—C7B'—C8B' | −88.9 (3) |
C1B—Fe1B—C3B—C2B | 38.17 (13) | C6B'—Fe1B—C7B'—C8B' | 119.92 (15) |
C5B—Fe1B—C3B—C2B | 83.00 (18) | C9B'—Fe1B—C7B'—C8B' | 37.38 (13) |
C2B'—Fe1B—C3B—C2B | −4.9 (5) | C1B'—Fe1B—C7B'—C8B' | −173.6 (4) |
C3B'—Fe1B—C3B—C2B | 128.2 (17) | C4B'—Fe1B—C7B'—C8B' | −52.4 (5) |
C6B'—Fe1B—C3B—C2B | −63.1 (4) | C8B—Fe1B—C7B'—C8B' | −10.9 (16) |
C9B'—Fe1B—C3B—C2B | −179.3 (4) | C2B—Fe1B—C7B'—C8B' | −139.9 (3) |
C1B'—Fe1B—C3B—C2B | 28.4 (3) | C9B—Fe1B—C7B'—C8B' | 13.7 (3) |
C4B'—Fe1B—C3B—C2B | 108.9 (3) | C6B'—C7B'—C8B'—C9B' | 0.00 (2) |
C8B—Fe1B—C3B—C2B | −109.6 (3) | Fe1B—C7B'—C8B'—C9B' | −58.0 (2) |
C9B—Fe1B—C3B—C2B | −153.2 (3) | C6B'—C7B'—C8B'—Fe1B | 58.0 (2) |
C2B—C3B—C4B—C5B | 0.00 (4) | C10'—Fe1B—C8B'—C9B' | 38.11 (12) |
Fe1B—C3B—C4B—C5B | 57.3 (2) | C5B—Fe1B—C8B'—C9B' | −63.0 (4) |
C2B—C3B—C4B—Fe1B | −57.3 (2) | C2B'—Fe1B—C8B'—C9B' | −172.1 (4) |
C1B—Fe1B—C4B—C3B | 81.3 (2) | C3B'—Fe1B—C8B'—C9B' | −131.4 (3) |
C10'—Fe1B—C4B—C3B | −177.6 (4) | C6B'—Fe1B—C8B'—C9B' | 82.54 (18) |
C5B—Fe1B—C4B—C3B | 119.97 (16) | C4B'—Fe1B—C8B'—C9B' | −87.4 (3) |
C2B'—Fe1B—C4B—C3B | 30.4 (4) | C8B—Fe1B—C8B'—C9B' | 123.4 (5) |
C3B'—Fe1B—C4B—C3B | −2.6 (6) | C2B—Fe1B—C8B'—C9B' | −177.1 (4) |
C9B'—Fe1B—C4B—C3B | −141.1 (3) | C9B—Fe1B—C8B'—C9B' | −7.4 (11) |
C1B'—Fe1B—C4B—C3B | 73.3 (3) | C10'—Fe1B—C8B'—C7B' | −81.83 (19) |
C4B'—Fe1B—C4B—C3B | 136.9 (12) | C5B—Fe1B—C8B'—C7B' | 177.0 (4) |
C8B—Fe1B—C4B—C3B | −70.7 (3) | C2B'—Fe1B—C8B'—C7B' | 67.9 (4) |
C2B—Fe1B—C4B—C3B | 36.88 (13) | C3B'—Fe1B—C8B'—C7B' | 108.7 (3) |
C9B—Fe1B—C4B—C3B | −111.6 (3) | C6B'—Fe1B—C8B'—C7B' | −37.40 (12) |
C1B—Fe1B—C4B—C5B | −38.66 (14) | C9B'—Fe1B—C8B'—C7B' | −119.94 (16) |
C10'—Fe1B—C4B—C5B | 62.4 (4) | C4B'—Fe1B—C8B'—C7B' | 152.6 (3) |
C2B'—Fe1B—C4B—C5B | −89.6 (3) | C8B—Fe1B—C8B'—C7B' | 3.5 (5) |
C3B'—Fe1B—C4B—C5B | −122.5 (6) | C2B—Fe1B—C8B'—C7B' | 62.9 (4) |
C9B'—Fe1B—C4B—C5B | 98.9 (3) | C9B—Fe1B—C8B'—C7B' | −127.3 (11) |
C1B'—Fe1B—C4B—C5B | −46.7 (3) | C7B'—C8B'—C9B'—C10' | 0.00 (4) |
C4B'—Fe1B—C4B—C5B | 16.9 (12) | Fe1B—C8B'—C9B'—C10' | −58.8 (3) |
C8B—Fe1B—C4B—C5B | 169.3 (3) | C7B'—C8B'—C9B'—Fe1B | 58.8 (3) |
C2B—Fe1B—C4B—C5B | −83.10 (18) | C1B—Fe1B—C9B'—C8B' | 177.3 (4) |
C9B—Fe1B—C4B—C5B | 128.4 (3) | C10'—Fe1B—C9B'—C8B' | −119.15 (15) |
C3B—C4B—C5B—C1B | 0.00 (5) | C5B—Fe1B—C9B'—C8B' | 139.8 (3) |
Fe1B—C4B—C5B—C1B | 59.3 (3) | C3B'—Fe1B—C9B'—C8B' | 70.0 (4) |
C3B—C4B—C5B—Fe1B | −59.3 (3) | C6B'—Fe1B—C9B'—C8B' | −80.89 (18) |
C2B—C1B—C5B—C4B | 0.00 (4) | C1B'—Fe1B—C9B'—C8B' | −172.0 (4) |
Cl1B—C1B—C5B—C4B | 177.0 (7) | C4B'—Fe1B—C9B'—C8B' | 109.8 (3) |
Fe1B—C1B—C5B—C4B | −61.5 (3) | C8B—Fe1B—C9B'—C8B' | −29.0 (3) |
C2B—C1B—C5B—Fe1B | 61.5 (3) | C9B—Fe1B—C9B'—C8B' | 3.6 (5) |
Cl1B—C1B—C5B—Fe1B | −121.5 (6) | C1B—Fe1B—C9B'—C10' | −63.6 (4) |
C1B—Fe1B—C5B—C4B | 118.48 (17) | C5B—Fe1B—C9B'—C10' | −101.0 (3) |
C10'—Fe1B—C5B—C4B | −141.8 (3) | C3B'—Fe1B—C9B'—C10' | −170.9 (3) |
C2B'—Fe1B—C5B—C4B | 73.2 (3) | C6B'—Fe1B—C9B'—C10' | 38.25 (13) |
C3B'—Fe1B—C5B—C4B | 29.0 (3) | C1B'—Fe1B—C9B'—C10' | −52.9 (5) |
C6B'—Fe1B—C5B—C4B | −179.9 (4) | C4B'—Fe1B—C9B'—C10' | −131.1 (3) |
C9B'—Fe1B—C5B—C4B | −97.2 (3) | C8B—Fe1B—C9B'—C10' | 90.1 (3) |
C1B'—Fe1B—C5B—C4B | 114.5 (4) | C9B—Fe1B—C9B'—C10' | 122.7 (5) |
C4B'—Fe1B—C5B—C4B | −7.9 (6) | C7B'—C6B'—C10'—C9B' | 0.00 (4) |
C8B—Fe1B—C5B—C4B | −42.6 (11) | Fe1B—C6B'—C10'—C9B' | 60.2 (3) |
C2B—Fe1B—C5B—C4B | 80.02 (18) | C7B'—C6B'—C10'—Fe1B | −60.2 (3) |
C9B—Fe1B—C5B—C4B | −72.7 (3) | C8B'—C9B'—C10'—C6B' | 0.00 (5) |
C10'—Fe1B—C5B—C1B | 99.7 (3) | Fe1B—C9B'—C10'—C6B' | −60.2 (2) |
C2B'—Fe1B—C5B—C1B | −45.3 (4) | C8B'—C9B'—C10'—Fe1B | 60.2 (2) |
C3B'—Fe1B—C5B—C1B | −89.5 (3) | C1B—Fe1B—C10'—C6B' | −99.6 (3) |
C6B'—Fe1B—C5B—C1B | 61.6 (4) | C5B—Fe1B—C10'—C6B' | −144.9 (3) |
C9B'—Fe1B—C5B—C1B | 144.3 (3) | C2B'—Fe1B—C10'—C6B' | −55.2 (5) |
C1B'—Fe1B—C5B—C1B | −4.0 (4) | C3B'—Fe1B—C10'—C6B' | 161.9 (14) |
C4B'—Fe1B—C5B—C1B | −126.3 (6) | C9B'—Fe1B—C10'—C6B' | 118.67 (15) |
C8B—Fe1B—C5B—C1B | −161.1 (11) | C1B'—Fe1B—C10'—C6B' | −89.7 (3) |
C2B—Fe1B—C5B—C1B | −38.46 (12) | C4B'—Fe1B—C10'—C6B' | −171.6 (3) |
C9B—Fe1B—C5B—C1B | 168.8 (3) | C8B—Fe1B—C10'—C6B' | 47.9 (3) |
C1B—Fe1B—C6B—C10B | 130.2 (3) | C2B—Fe1B—C10'—C6B' | −60.5 (4) |
C10'—Fe1B—C6B—C10B | 12.6 (11) | C9B—Fe1B—C10'—C6B' | 91.8 (3) |
C5B—Fe1B—C6B—C10B | 86.4 (3) | C1B—Fe1B—C10'—C9B' | 141.7 (3) |
C2B'—Fe1B—C6B—C10B | 175.7 (4) | C5B—Fe1B—C10'—C9B' | 96.4 (3) |
C6B'—Fe1B—C6B—C10B | −123.3 (5) | C2B'—Fe1B—C10'—C9B' | −173.9 (4) |
C9B'—Fe1B—C6B—C10B | −10.5 (3) | C3B'—Fe1B—C10'—C9B' | 43.2 (14) |
C1B'—Fe1B—C6B—C10B | 139.8 (3) | C6B'—Fe1B—C10'—C9B' | −118.67 (15) |
C4B'—Fe1B—C6B—C10B | 63.3 (4) | C1B'—Fe1B—C10'—C9B' | 151.6 (3) |
C8B—Fe1B—C6B—C10B | −81.57 (18) | C4B'—Fe1B—C10'—C9B' | 69.8 (3) |
C2B—Fe1B—C6B—C10B | 170.6 (3) | C8B—Fe1B—C10'—C9B' | −70.8 (3) |
C9B—Fe1B—C6B—C10B | −37.61 (12) | C2B—Fe1B—C10'—C9B' | −179.2 (4) |
C1B—Fe1B—C6B—C7B | −110.4 (3) | C9B—Fe1B—C10'—C9B' | −26.9 (3) |
[Fe(C5H5)(C5H4Br)] | F(000) = 1040 |
Mr = 264.93 | Dx = 1.971 Mg m−3 |
Monoclinic, P21/c | Melting point: 304 K |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71073 Å |
a = 7.5222 (14) Å | Cell parameters from 5734 reflections |
b = 11.613 (2) Å | θ = 3.2–30.2° |
c = 20.440 (4) Å | µ = 6.10 mm−1 |
β = 90.050 (3)° | T = 100 K |
V = 1785.5 (6) Å3 | Plate, brown |
Z = 8 | 0.16 × 0.10 × 0.04 mm |
Bruker SMART APEXII CCD area-detector diffractometer | 4504 independent reflections |
Radiation source: fine-focus sealed tube | 3816 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.052 |
ϕ and ω scans | θmax = 28.5°, θmin = 2.0° |
Absorption correction: numerical (APEX2; Bruker, 2005) | h = −10→10 |
Tmin = 0.442, Tmax = 0.793 | k = −15→15 |
23171 measured reflections | l = −27→27 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.078 | H-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 parameters | Δρmax = 0.60 e Å−3 |
0 restraints | Δρmin = −0.70 e Å−3 |
[Fe(C5H5)(C5H4Br)] | V = 1785.5 (6) Å3 |
Mr = 264.93 | Z = 8 |
Monoclinic, P21/c | Mo Kα radiation |
a = 7.5222 (14) Å | µ = 6.10 mm−1 |
b = 11.613 (2) Å | T = 100 K |
c = 20.440 (4) Å | 0.16 × 0.10 × 0.04 mm |
β = 90.050 (3)° |
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 = 0.793 | Rint = 0.052 |
23171 measured reflections |
R[F2 > 2σ(F2)] = 0.031 | 0 restraints |
wR(F2) = 0.078 | H-atom parameters constrained |
S = 1.02 | Δρmax = 0.60 e Å−3 |
4504 reflections | Δρmin = −0.70 e Å−3 |
217 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Fe1A | 0.47968 (4) | 0.20597 (3) | 0.429084 (15) | 0.01802 (9) | |
Br1A | 0.79577 (3) | 0.42913 (2) | 0.432853 (13) | 0.02851 (8) | |
C1A | 0.6988 (3) | 0.2909 (2) | 0.39898 (12) | 0.0218 (5) | |
C2A | 0.7453 (3) | 0.1773 (2) | 0.41893 (12) | 0.0225 (5) | |
H2AA | 0.8305 | 0.1560 | 0.4545 | 0.027* | |
C3A | 0.6481 (3) | 0.0999 (2) | 0.37862 (12) | 0.0244 (5) | |
H3AA | 0.6511 | 0.0140 | 0.3813 | 0.029* | |
C4A | 0.5421 (3) | 0.1670 (3) | 0.33386 (12) | 0.0256 (5) | |
H4AA | 0.4583 | 0.1355 | 0.3003 | 0.031* | |
C5A | 0.5739 (3) | 0.2853 (2) | 0.34666 (12) | 0.0251 (5) | |
H5AA | 0.5186 | 0.3522 | 0.3235 | 0.030* | |
C6A | 0.3809 (3) | 0.2927 (2) | 0.50817 (12) | 0.0251 (5) | |
H6AA | 0.4338 | 0.3632 | 0.5285 | 0.030* | |
C7A | 0.2528 (3) | 0.2910 (2) | 0.45674 (12) | 0.0253 (5) | |
H7AA | 0.2005 | 0.3599 | 0.4346 | 0.030* | |
C8A | 0.2143 (3) | 0.1739 (2) | 0.44169 (12) | 0.0234 (5) | |
H8AA | 0.1301 | 0.1463 | 0.4072 | 0.028* | |
C9A | 0.3175 (3) | 0.1024 (2) | 0.48445 (12) | 0.0216 (5) | |
H9AA | 0.3181 | 0.0163 | 0.4854 | 0.026* | |
C10A | 0.4202 (3) | 0.1776 (2) | 0.52543 (11) | 0.0232 (5) | |
H10A | 0.5063 | 0.1527 | 0.5600 | 0.028* | |
Fe1B | 0.01342 (4) | 0.78034 (3) | 0.316115 (15) | 0.01863 (9) | |
Br1B | 0.31417 (4) | 0.56705 (3) | 0.362444 (17) | 0.03780 (9) | |
C1B | 0.2230 (3) | 0.7178 (2) | 0.36627 (12) | 0.0226 (5) | |
C2B | 0.2796 (3) | 0.8109 (2) | 0.32618 (12) | 0.0230 (5) | |
H2BA | 0.3710 | 0.8077 | 0.2907 | 0.028* | |
C3B | 0.1814 (4) | 0.9096 (2) | 0.34610 (13) | 0.0266 (5) | |
H3BA | 0.1899 | 0.9882 | 0.3264 | 0.032* | |
C4B | 0.0660 (3) | 0.8764 (3) | 0.39794 (12) | 0.0281 (6) | |
H4BA | −0.0204 | 0.9280 | 0.4208 | 0.034* | |
C5B | 0.0919 (3) | 0.7577 (2) | 0.41109 (12) | 0.0257 (6) | |
H5BA | 0.0296 | 0.7109 | 0.4452 | 0.031* | |
C6B | −0.1348 (4) | 0.6454 (3) | 0.28244 (14) | 0.0350 (7) | |
H6BA | −0.1300 | 0.5642 | 0.2988 | 0.042* | |
C7B | −0.0317 (3) | 0.6922 (3) | 0.23121 (13) | 0.0285 (6) | |
H7BA | 0.0598 | 0.6499 | 0.2051 | 0.034* | |
C8B | −0.0803 (4) | 0.8083 (3) | 0.22293 (12) | 0.0305 (6) | |
H8BA | −0.0286 | 0.8629 | 0.1902 | 0.037* | |
C9B | −0.2135 (4) | 0.8350 (3) | 0.26951 (14) | 0.0372 (7) | |
H9BA | −0.2727 | 0.9114 | 0.2753 | 0.045* | |
C10B | −0.2472 (3) | 0.7344 (3) | 0.30643 (13) | 0.0363 (7) | |
H10B | −0.3353 | 0.7269 | 0.3428 | 0.044* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1A | 0.01502 (16) | 0.02345 (19) | 0.01559 (16) | 0.00197 (13) | 0.00068 (12) | 0.00030 (13) |
Br1A | 0.02406 (13) | 0.02904 (16) | 0.03242 (15) | −0.00327 (10) | 0.00119 (10) | 0.00055 (11) |
C1A | 0.0176 (11) | 0.0261 (13) | 0.0217 (11) | 0.0006 (10) | 0.0025 (9) | 0.0000 (10) |
C2A | 0.0172 (11) | 0.0286 (14) | 0.0217 (11) | 0.0030 (10) | 0.0038 (9) | 0.0006 (10) |
C3A | 0.0233 (12) | 0.0272 (13) | 0.0227 (12) | 0.0041 (10) | 0.0044 (9) | −0.0012 (10) |
C4A | 0.0220 (11) | 0.0370 (16) | 0.0178 (11) | 0.0009 (11) | 0.0017 (9) | −0.0003 (10) |
C5A | 0.0211 (11) | 0.0353 (15) | 0.0188 (11) | 0.0041 (11) | 0.0025 (9) | 0.0055 (11) |
C6A | 0.0246 (12) | 0.0282 (14) | 0.0224 (12) | −0.0014 (11) | 0.0063 (9) | −0.0069 (10) |
C7A | 0.0216 (12) | 0.0264 (14) | 0.0281 (12) | 0.0065 (10) | 0.0059 (9) | 0.0055 (11) |
C8A | 0.0158 (10) | 0.0319 (14) | 0.0226 (11) | 0.0014 (10) | 0.0007 (9) | 0.0016 (10) |
C9A | 0.0225 (11) | 0.0215 (12) | 0.0209 (11) | 0.0011 (10) | 0.0029 (9) | 0.0000 (10) |
C10A | 0.0215 (11) | 0.0319 (14) | 0.0163 (11) | 0.0002 (10) | 0.0023 (9) | 0.0001 (10) |
Fe1B | 0.01632 (16) | 0.02417 (19) | 0.01538 (16) | 0.00017 (13) | −0.00176 (12) | −0.00115 (13) |
Br1B | 0.03707 (17) | 0.02339 (16) | 0.0529 (2) | 0.00483 (11) | −0.01714 (14) | −0.00302 (12) |
C1B | 0.0210 (11) | 0.0221 (13) | 0.0248 (12) | −0.0006 (10) | −0.0043 (9) | −0.0017 (10) |
C2B | 0.0182 (11) | 0.0296 (14) | 0.0212 (11) | −0.0029 (10) | −0.0025 (9) | −0.0014 (10) |
C3B | 0.0282 (13) | 0.0242 (13) | 0.0273 (12) | −0.0028 (11) | −0.0077 (10) | 0.0002 (11) |
C4B | 0.0231 (12) | 0.0386 (16) | 0.0226 (12) | 0.0043 (11) | −0.0051 (10) | −0.0104 (11) |
C5B | 0.0245 (12) | 0.0376 (16) | 0.0152 (11) | −0.0051 (11) | −0.0029 (9) | 0.0012 (10) |
C6B | 0.0358 (15) | 0.0354 (16) | 0.0339 (14) | −0.0142 (13) | −0.0172 (12) | 0.0033 (12) |
C7B | 0.0210 (12) | 0.0407 (17) | 0.0238 (12) | 0.0024 (11) | −0.0053 (9) | −0.0123 (11) |
C8B | 0.0335 (14) | 0.0385 (17) | 0.0194 (11) | −0.0065 (12) | −0.0082 (10) | 0.0056 (11) |
C9B | 0.0318 (14) | 0.0452 (19) | 0.0346 (15) | 0.0153 (13) | −0.0163 (12) | −0.0142 (14) |
C10B | 0.0193 (12) | 0.069 (2) | 0.0207 (12) | −0.0082 (13) | −0.0022 (10) | −0.0068 (13) |
Fe1A—C1A | 2.017 (2) | Fe1B—C1B | 2.016 (2) |
Fe1A—C2A | 2.037 (2) | Fe1B—C10B | 2.041 (3) |
Fe1A—C6A | 2.045 (2) | Fe1B—C6B | 2.043 (3) |
Fe1A—C10A | 2.047 (2) | Fe1B—C2B | 2.044 (2) |
Fe1A—C5A | 2.048 (2) | Fe1B—C7B | 2.043 (3) |
Fe1A—C8A | 2.047 (2) | Fe1B—C5B | 2.045 (2) |
Fe1A—C3A | 2.046 (3) | Fe1B—C4B | 2.049 (3) |
Fe1A—C7A | 2.052 (2) | Fe1B—C9B | 2.054 (3) |
Fe1A—C4A | 2.053 (2) | Fe1B—C8B | 2.056 (3) |
Fe1A—C9A | 2.054 (3) | Fe1B—C3B | 2.055 (3) |
Br1A—C1A | 1.894 (3) | Br1B—C1B | 1.882 (3) |
C1A—C5A | 1.424 (3) | C1B—C2B | 1.422 (4) |
C1A—C2A | 1.425 (4) | C1B—C5B | 1.424 (4) |
C2A—C3A | 1.421 (4) | C2B—C3B | 1.423 (4) |
C2A—H2AA | 1.0000 | C2B—H2BA | 1.0000 |
C3A—C4A | 1.441 (4) | C3B—C4B | 1.423 (4) |
C3A—H3AA | 1.0000 | C3B—H3BA | 1.0000 |
C4A—C5A | 1.419 (4) | C4B—C5B | 1.419 (4) |
C4A—H4AA | 1.0000 | C4B—H4BA | 1.0000 |
C5A—H5AA | 1.0000 | C5B—H5BA | 1.0000 |
C6A—C10A | 1.414 (4) | C6B—C7B | 1.412 (4) |
C6A—C7A | 1.426 (4) | C6B—C10B | 1.423 (4) |
C6A—H6AA | 1.0000 | C6B—H6BA | 1.0000 |
C7A—C8A | 1.424 (4) | C7B—C8B | 1.408 (4) |
C7A—H7AA | 1.0000 | C7B—H7BA | 1.0000 |
C8A—C9A | 1.434 (3) | C8B—C9B | 1.417 (4) |
C8A—H8AA | 1.0000 | C8B—H8BA | 1.0000 |
C9A—C10A | 1.435 (4) | C9B—C10B | 1.414 (5) |
C9A—H9AA | 1.0000 | C9B—H9BA | 1.0000 |
C10A—H10A | 1.0000 | C10B—H10B | 1.0000 |
C1A—Fe1A—C2A | 41.14 (10) | C1B—Fe1B—C10B | 134.91 (12) |
C1A—Fe1A—C6A | 107.32 (10) | C1B—Fe1B—C6B | 108.75 (11) |
C2A—Fe1A—C6A | 121.22 (10) | C10B—Fe1B—C6B | 40.78 (13) |
C1A—Fe1A—C10A | 123.47 (10) | C1B—Fe1B—C2B | 41.01 (10) |
C2A—Fe1A—C10A | 106.68 (10) | C10B—Fe1B—C2B | 174.85 (13) |
C6A—Fe1A—C10A | 40.44 (10) | C6B—Fe1B—C2B | 134.56 (12) |
C1A—Fe1A—C5A | 41.01 (10) | C1B—Fe1B—C7B | 112.38 (11) |
C2A—Fe1A—C5A | 69.47 (10) | C10B—Fe1B—C7B | 68.15 (11) |
C6A—Fe1A—C5A | 123.70 (11) | C6B—Fe1B—C7B | 40.45 (11) |
C10A—Fe1A—C5A | 160.11 (11) | C2B—Fe1B—C7B | 109.55 (10) |
C1A—Fe1A—C8A | 157.58 (11) | C1B—Fe1B—C5B | 41.06 (10) |
C2A—Fe1A—C8A | 160.05 (11) | C10B—Fe1B—C5B | 109.55 (11) |
C6A—Fe1A—C8A | 68.61 (10) | C6B—Fe1B—C5B | 112.21 (11) |
C10A—Fe1A—C8A | 68.63 (10) | C2B—Fe1B—C5B | 69.21 (10) |
C5A—Fe1A—C8A | 121.59 (10) | C7B—Fe1B—C5B | 142.11 (12) |
C1A—Fe1A—C3A | 68.53 (11) | C1B—Fe1B—C4B | 68.32 (10) |
C2A—Fe1A—C3A | 40.74 (10) | C10B—Fe1B—C4B | 113.97 (11) |
C6A—Fe1A—C3A | 156.99 (10) | C6B—Fe1B—C4B | 142.94 (12) |
C10A—Fe1A—C3A | 121.60 (11) | C2B—Fe1B—C4B | 68.57 (10) |
C5A—Fe1A—C3A | 68.97 (11) | C7B—Fe1B—C4B | 176.51 (12) |
C8A—Fe1A—C3A | 123.92 (11) | C5B—Fe1B—C4B | 40.54 (11) |
C1A—Fe1A—C7A | 121.94 (11) | C1B—Fe1B—C9B | 175.20 (12) |
C2A—Fe1A—C7A | 157.43 (11) | C10B—Fe1B—C9B | 40.39 (13) |
C6A—Fe1A—C7A | 40.73 (10) | C6B—Fe1B—C9B | 68.14 (13) |
C10A—Fe1A—C7A | 68.27 (10) | C2B—Fe1B—C9B | 143.75 (13) |
C5A—Fe1A—C7A | 107.39 (10) | C7B—Fe1B—C9B | 67.88 (11) |
C8A—Fe1A—C7A | 40.65 (11) | C5B—Fe1B—C9B | 135.95 (11) |
C3A—Fe1A—C7A | 160.73 (11) | C4B—Fe1B—C9B | 111.72 (11) |
C1A—Fe1A—C4A | 68.36 (10) | C1B—Fe1B—C8B | 142.70 (11) |
C2A—Fe1A—C4A | 69.04 (10) | C10B—Fe1B—C8B | 67.86 (11) |
C6A—Fe1A—C4A | 160.30 (11) | C6B—Fe1B—C8B | 67.82 (12) |
C10A—Fe1A—C4A | 157.98 (12) | C2B—Fe1B—C8B | 113.63 (10) |
C5A—Fe1A—C4A | 40.50 (11) | C7B—Fe1B—C8B | 40.16 (11) |
C8A—Fe1A—C4A | 107.63 (10) | C5B—Fe1B—C8B | 176.23 (11) |
C3A—Fe1A—C4A | 41.17 (10) | C4B—Fe1B—C8B | 137.38 (12) |
C7A—Fe1A—C4A | 123.93 (10) | C9B—Fe1B—C8B | 40.33 (11) |
C1A—Fe1A—C9A | 160.08 (10) | C1B—Fe1B—C3B | 68.36 (11) |
C2A—Fe1A—C9A | 122.92 (10) | C10B—Fe1B—C3B | 144.09 (12) |
C6A—Fe1A—C9A | 68.70 (11) | C6B—Fe1B—C3B | 175.00 (12) |
C10A—Fe1A—C9A | 40.98 (10) | C2B—Fe1B—C3B | 40.64 (10) |
C5A—Fe1A—C9A | 157.41 (10) | C7B—Fe1B—C3B | 136.14 (11) |
C8A—Fe1A—C9A | 40.92 (10) | C5B—Fe1B—C3B | 68.55 (11) |
C3A—Fe1A—C9A | 107.07 (11) | C4B—Fe1B—C3B | 40.58 (11) |
C7A—Fe1A—C9A | 68.62 (10) | C9B—Fe1B—C3B | 115.02 (12) |
C4A—Fe1A—C9A | 121.98 (11) | C8B—Fe1B—C3B | 111.78 (11) |
C5A—C1A—C2A | 109.6 (2) | C2B—C1B—C5B | 109.3 (2) |
C5A—C1A—Br1A | 124.5 (2) | C2B—C1B—Br1B | 125.06 (19) |
C2A—C1A—Br1A | 125.86 (18) | C5B—C1B—Br1B | 125.6 (2) |
C5A—C1A—Fe1A | 70.64 (14) | C2B—C1B—Fe1B | 70.55 (14) |
C2A—C1A—Fe1A | 70.16 (14) | C5B—C1B—Fe1B | 70.60 (14) |
Br1A—C1A—Fe1A | 128.12 (12) | Br1B—C1B—Fe1B | 126.80 (13) |
C3A—C2A—C1A | 107.0 (2) | C3B—C2B—C1B | 107.0 (2) |
C3A—C2A—Fe1A | 69.99 (14) | C3B—C2B—Fe1B | 70.12 (14) |
C1A—C2A—Fe1A | 68.70 (13) | C1B—C2B—Fe1B | 68.43 (14) |
C3A—C2A—H2AA | 126.5 | C3B—C2B—H2BA | 126.5 |
C1A—C2A—H2AA | 126.5 | C1B—C2B—H2BA | 126.5 |
Fe1A—C2A—H2AA | 126.5 | Fe1B—C2B—H2BA | 126.5 |
C2A—C3A—C4A | 108.1 (2) | C2B—C3B—C4B | 108.2 (2) |
C2A—C3A—Fe1A | 69.28 (14) | C2B—C3B—Fe1B | 69.24 (15) |
C4A—C3A—Fe1A | 69.67 (14) | C4B—C3B—Fe1B | 69.47 (15) |
C2A—C3A—H3AA | 125.9 | C2B—C3B—H3BA | 125.9 |
C4A—C3A—H3AA | 125.9 | C4B—C3B—H3BA | 125.9 |
Fe1A—C3A—H3AA | 125.9 | Fe1B—C3B—H3BA | 125.9 |
C5A—C4A—C3A | 108.2 (2) | C5B—C4B—C3B | 108.7 (2) |
C5A—C4A—Fe1A | 69.55 (14) | C5B—C4B—Fe1B | 69.60 (14) |
C3A—C4A—Fe1A | 69.16 (14) | C3B—C4B—Fe1B | 69.95 (15) |
C5A—C4A—H4AA | 125.9 | C5B—C4B—H4BA | 125.6 |
C3A—C4A—H4AA | 125.9 | C3B—C4B—H4BA | 125.6 |
Fe1A—C4A—H4AA | 125.9 | Fe1B—C4B—H4BA | 125.6 |
C1A—C5A—C4A | 107.1 (2) | C4B—C5B—C1B | 106.8 (2) |
C1A—C5A—Fe1A | 68.35 (14) | C4B—C5B—Fe1B | 69.86 (14) |
C4A—C5A—Fe1A | 69.95 (14) | C1B—C5B—Fe1B | 68.34 (14) |
C1A—C5A—H5AA | 126.5 | C4B—C5B—H5BA | 126.6 |
C4A—C5A—H5AA | 126.5 | C1B—C5B—H5BA | 126.6 |
Fe1A—C5A—H5AA | 126.5 | Fe1B—C5B—H5BA | 126.6 |
C10A—C6A—C7A | 108.1 (2) | C7B—C6B—C10B | 107.6 (3) |
C10A—C6A—Fe1A | 69.83 (14) | C7B—C6B—Fe1B | 69.79 (16) |
C7A—C6A—Fe1A | 69.87 (14) | C10B—C6B—Fe1B | 69.55 (17) |
C10A—C6A—H6AA | 125.9 | C7B—C6B—H6BA | 126.2 |
C7A—C6A—H6AA | 125.9 | C10B—C6B—H6BA | 126.2 |
Fe1A—C6A—H6AA | 125.9 | Fe1B—C6B—H6BA | 126.2 |
C6A—C7A—C8A | 108.1 (2) | C8B—C7B—C6B | 108.4 (2) |
C6A—C7A—Fe1A | 69.39 (14) | C8B—C7B—Fe1B | 70.41 (15) |
C8A—C7A—Fe1A | 69.50 (14) | C6B—C7B—Fe1B | 69.77 (15) |
C6A—C7A—H7AA | 126.0 | C8B—C7B—H7BA | 125.8 |
C8A—C7A—H7AA | 126.0 | C6B—C7B—H7BA | 125.8 |
Fe1A—C7A—H7AA | 126.0 | Fe1B—C7B—H7BA | 125.8 |
C7A—C8A—C9A | 108.2 (2) | C7B—C8B—C9B | 108.2 (3) |
C7A—C8A—Fe1A | 69.84 (14) | C7B—C8B—Fe1B | 69.43 (15) |
C9A—C8A—Fe1A | 69.79 (14) | C9B—C8B—Fe1B | 69.76 (15) |
C7A—C8A—H8AA | 125.9 | C7B—C8B—H8BA | 125.9 |
C9A—C8A—H8AA | 125.9 | C9B—C8B—H8BA | 125.9 |
Fe1A—C8A—H8AA | 125.9 | Fe1B—C8B—H8BA | 125.9 |
C8A—C9A—C10A | 107.1 (2) | C10B—C9B—C8B | 107.8 (3) |
C8A—C9A—Fe1A | 69.28 (14) | C10B—C9B—Fe1B | 69.32 (16) |
C10A—C9A—Fe1A | 69.24 (14) | C8B—C9B—Fe1B | 69.91 (15) |
C8A—C9A—H9AA | 126.4 | C10B—C9B—H9BA | 126.1 |
C10A—C9A—H9AA | 126.4 | C8B—C9B—H9BA | 126.1 |
Fe1A—C9A—H9AA | 126.4 | Fe1B—C9B—H9BA | 126.1 |
C6A—C10A—C9A | 108.5 (2) | C9B—C10B—C6B | 108.0 (2) |
C6A—C10A—Fe1A | 69.73 (14) | C9B—C10B—Fe1B | 70.29 (16) |
C9A—C10A—Fe1A | 69.79 (13) | C6B—C10B—Fe1B | 69.66 (15) |
C6A—C10A—H10A | 125.7 | C9B—C10B—H10B | 126.0 |
C9A—C10A—H10A | 125.7 | C6B—C10B—H10B | 126.0 |
Fe1A—C10A—H10A | 125.7 | Fe1B—C10B—H10B | 126.0 |
C2A—Fe1A—C1A—C5A | 120.3 (2) | C4A—Fe1A—C10A—C6A | −165.9 (2) |
C6A—Fe1A—C1A—C5A | −121.81 (16) | C9A—Fe1A—C10A—C6A | −119.8 (2) |
C10A—Fe1A—C1A—C5A | −163.26 (16) | C1A—Fe1A—C10A—C9A | −163.25 (15) |
C8A—Fe1A—C1A—C5A | −46.0 (3) | C2A—Fe1A—C10A—C9A | −121.35 (15) |
C3A—Fe1A—C1A—C5A | 82.21 (16) | C6A—Fe1A—C10A—C9A | 119.8 (2) |
C7A—Fe1A—C1A—C5A | −79.62 (17) | C5A—Fe1A—C10A—C9A | 163.0 (3) |
C4A—Fe1A—C1A—C5A | 37.78 (15) | C8A—Fe1A—C10A—C9A | 38.11 (15) |
C9A—Fe1A—C1A—C5A | 163.0 (3) | C3A—Fe1A—C10A—C9A | −79.46 (17) |
C6A—Fe1A—C1A—C2A | 117.92 (15) | C7A—Fe1A—C10A—C9A | 81.97 (16) |
C10A—Fe1A—C1A—C2A | 76.47 (17) | C4A—Fe1A—C10A—C9A | −46.2 (3) |
C5A—Fe1A—C1A—C2A | −120.3 (2) | C10B—Fe1B—C1B—C2B | 175.39 (16) |
C8A—Fe1A—C1A—C2A | −166.3 (2) | C6B—Fe1B—C1B—C2B | 137.64 (16) |
C3A—Fe1A—C1A—C2A | −38.05 (14) | C7B—Fe1B—C1B—C2B | 94.48 (17) |
C7A—Fe1A—C1A—C2A | 160.11 (14) | C5B—Fe1B—C1B—C2B | −119.8 (2) |
C4A—Fe1A—C1A—C2A | −82.48 (16) | C4B—Fe1B—C1B—C2B | −81.83 (16) |
C9A—Fe1A—C1A—C2A | 42.8 (4) | C8B—Fe1B—C1B—C2B | 59.9 (2) |
C2A—Fe1A—C1A—Br1A | −120.6 (2) | C3B—Fe1B—C1B—C2B | −38.02 (15) |
C6A—Fe1A—C1A—Br1A | −2.65 (19) | C10B—Fe1B—C1B—C5B | −64.8 (2) |
C10A—Fe1A—C1A—Br1A | −44.1 (2) | C6B—Fe1B—C1B—C5B | −102.59 (17) |
C5A—Fe1A—C1A—Br1A | 119.2 (2) | C2B—Fe1B—C1B—C5B | 119.8 (2) |
C8A—Fe1A—C1A—Br1A | 73.1 (3) | C7B—Fe1B—C1B—C5B | −145.76 (16) |
C3A—Fe1A—C1A—Br1A | −158.62 (19) | C4B—Fe1B—C1B—C5B | 37.94 (16) |
C7A—Fe1A—C1A—Br1A | 39.5 (2) | C8B—Fe1B—C1B—C5B | 179.66 (18) |
C4A—Fe1A—C1A—Br1A | 156.9 (2) | C3B—Fe1B—C1B—C5B | 81.75 (17) |
C9A—Fe1A—C1A—Br1A | −77.8 (4) | C10B—Fe1B—C1B—Br1B | 55.6 (2) |
C5A—C1A—C2A—C3A | −0.1 (3) | C6B—Fe1B—C1B—Br1B | 17.9 (2) |
Br1A—C1A—C2A—C3A | −176.95 (17) | C2B—Fe1B—C1B—Br1B | −119.8 (2) |
Fe1A—C1A—C2A—C3A | 59.76 (16) | C7B—Fe1B—C1B—Br1B | −25.3 (2) |
C5A—C1A—C2A—Fe1A | −59.85 (16) | C5B—Fe1B—C1B—Br1B | 120.5 (2) |
Br1A—C1A—C2A—Fe1A | 123.29 (18) | C4B—Fe1B—C1B—Br1B | 158.4 (2) |
C1A—Fe1A—C2A—C3A | −118.5 (2) | C8B—Fe1B—C1B—Br1B | −59.9 (3) |
C6A—Fe1A—C2A—C3A | 161.00 (15) | C3B—Fe1B—C1B—Br1B | −157.8 (2) |
C10A—Fe1A—C2A—C3A | 119.37 (16) | C5B—C1B—C2B—C3B | −0.4 (3) |
C5A—Fe1A—C2A—C3A | −81.23 (17) | Br1B—C1B—C2B—C3B | −178.31 (17) |
C8A—Fe1A—C2A—C3A | 46.2 (3) | Fe1B—C1B—C2B—C3B | 59.81 (17) |
C7A—Fe1A—C2A—C3A | −167.2 (2) | C5B—C1B—C2B—Fe1B | −60.19 (17) |
C4A—Fe1A—C2A—C3A | −37.78 (15) | Br1B—C1B—C2B—Fe1B | 121.89 (19) |
C9A—Fe1A—C2A—C3A | 77.53 (18) | C1B—Fe1B—C2B—C3B | −118.5 (2) |
C6A—Fe1A—C2A—C1A | −80.53 (17) | C6B—Fe1B—C2B—C3B | 177.95 (16) |
C10A—Fe1A—C2A—C1A | −122.16 (15) | C7B—Fe1B—C2B—C3B | 139.56 (16) |
C5A—Fe1A—C2A—C1A | 37.24 (14) | C5B—Fe1B—C2B—C3B | −80.89 (17) |
C8A—Fe1A—C2A—C1A | 164.7 (3) | C4B—Fe1B—C2B—C3B | −37.30 (16) |
C3A—Fe1A—C2A—C1A | 118.5 (2) | C9B—Fe1B—C2B—C3B | 60.6 (2) |
C7A—Fe1A—C2A—C1A | −48.8 (3) | C8B—Fe1B—C2B—C3B | 96.43 (17) |
C4A—Fe1A—C2A—C1A | 80.69 (16) | C6B—Fe1B—C2B—C1B | −63.6 (2) |
C9A—Fe1A—C2A—C1A | −164.00 (14) | C7B—Fe1B—C2B—C1B | −101.97 (17) |
C1A—C2A—C3A—C4A | 0.1 (3) | C5B—Fe1B—C2B—C1B | 37.58 (15) |
Fe1A—C2A—C3A—C4A | 59.03 (16) | C4B—Fe1B—C2B—C1B | 81.18 (16) |
C1A—C2A—C3A—Fe1A | −58.94 (16) | C9B—Fe1B—C2B—C1B | 179.06 (17) |
C1A—Fe1A—C3A—C2A | 38.42 (15) | C8B—Fe1B—C2B—C1B | −145.10 (16) |
C6A—Fe1A—C3A—C2A | −45.4 (3) | C3B—Fe1B—C2B—C1B | 118.5 (2) |
C10A—Fe1A—C3A—C2A | −78.57 (18) | C1B—C2B—C3B—C4B | 0.0 (3) |
C5A—Fe1A—C3A—C2A | 82.57 (16) | Fe1B—C2B—C3B—C4B | 58.73 (17) |
C8A—Fe1A—C3A—C2A | −162.73 (15) | C1B—C2B—C3B—Fe1B | −58.73 (16) |
C7A—Fe1A—C3A—C2A | 165.1 (3) | C1B—Fe1B—C3B—C2B | 38.36 (15) |
C4A—Fe1A—C3A—C2A | 119.7 (2) | C10B—Fe1B—C3B—C2B | 176.69 (18) |
C9A—Fe1A—C3A—C2A | −120.98 (16) | C7B—Fe1B—C3B—C2B | −61.9 (2) |
C1A—Fe1A—C3A—C4A | −81.23 (16) | C5B—Fe1B—C3B—C2B | 82.66 (16) |
C2A—Fe1A—C3A—C4A | −119.7 (2) | C4B—Fe1B—C3B—C2B | 119.9 (2) |
C6A—Fe1A—C3A—C4A | −165.1 (3) | C9B—Fe1B—C3B—C2B | −145.37 (16) |
C10A—Fe1A—C3A—C4A | 161.77 (15) | C8B—Fe1B—C3B—C2B | −101.38 (17) |
C5A—Fe1A—C3A—C4A | −37.08 (15) | C1B—Fe1B—C3B—C4B | −81.51 (17) |
C8A—Fe1A—C3A—C4A | 77.61 (18) | C10B—Fe1B—C3B—C4B | 56.8 (3) |
C7A—Fe1A—C3A—C4A | 45.5 (4) | C2B—Fe1B—C3B—C4B | −119.9 (2) |
C9A—Fe1A—C3A—C4A | 119.37 (16) | C7B—Fe1B—C3B—C4B | 178.22 (17) |
C2A—C3A—C4A—C5A | 0.0 (3) | C5B—Fe1B—C3B—C4B | −37.21 (16) |
Fe1A—C3A—C4A—C5A | 58.73 (17) | C9B—Fe1B—C3B—C4B | 94.76 (18) |
C2A—C3A—C4A—Fe1A | −58.78 (16) | C8B—Fe1B—C3B—C4B | 138.75 (17) |
C1A—Fe1A—C4A—C5A | −38.24 (14) | C2B—C3B—C4B—C5B | 0.4 (3) |
C2A—Fe1A—C4A—C5A | −82.55 (16) | Fe1B—C3B—C4B—C5B | 58.97 (18) |
C6A—Fe1A—C4A—C5A | 42.7 (4) | C2B—C3B—C4B—Fe1B | −58.58 (17) |
C10A—Fe1A—C4A—C5A | −165.2 (2) | C1B—Fe1B—C4B—C5B | −38.41 (15) |
C8A—Fe1A—C4A—C5A | 118.31 (15) | C10B—Fe1B—C4B—C5B | 92.49 (18) |
C3A—Fe1A—C4A—C5A | −119.9 (2) | C6B—Fe1B—C4B—C5B | 54.3 (2) |
C7A—Fe1A—C4A—C5A | 76.52 (18) | C2B—Fe1B—C4B—C5B | −82.66 (16) |
C9A—Fe1A—C4A—C5A | 160.90 (14) | C9B—Fe1B—C4B—C5B | 136.42 (17) |
C1A—Fe1A—C4A—C3A | 81.70 (16) | C8B—Fe1B—C4B—C5B | 175.26 (16) |
C2A—Fe1A—C4A—C3A | 37.39 (16) | C3B—Fe1B—C4B—C5B | −120.0 (2) |
C6A—Fe1A—C4A—C3A | 162.6 (3) | C1B—Fe1B—C4B—C3B | 81.60 (16) |
C10A—Fe1A—C4A—C3A | −45.3 (3) | C10B—Fe1B—C4B—C3B | −147.50 (17) |
C5A—Fe1A—C4A—C3A | 119.9 (2) | C6B—Fe1B—C4B—C3B | 174.33 (19) |
C8A—Fe1A—C4A—C3A | −121.74 (16) | C2B—Fe1B—C4B—C3B | 37.35 (15) |
C7A—Fe1A—C4A—C3A | −163.53 (16) | C5B—Fe1B—C4B—C3B | 120.0 (2) |
C9A—Fe1A—C4A—C3A | −79.15 (18) | C9B—Fe1B—C4B—C3B | −103.57 (18) |
C2A—C1A—C5A—C4A | 0.1 (3) | C8B—Fe1B—C4B—C3B | −64.7 (2) |
Br1A—C1A—C5A—C4A | 176.97 (17) | C3B—C4B—C5B—C1B | −0.6 (3) |
Fe1A—C1A—C5A—C4A | −59.49 (16) | Fe1B—C4B—C5B—C1B | 58.57 (16) |
C2A—C1A—C5A—Fe1A | 59.56 (16) | C3B—C4B—C5B—Fe1B | −59.19 (18) |
Br1A—C1A—C5A—Fe1A | −123.54 (18) | C2B—C1B—C5B—C4B | 0.6 (3) |
C3A—C4A—C5A—C1A | 0.0 (3) | Br1B—C1B—C5B—C4B | 178.53 (18) |
Fe1A—C4A—C5A—C1A | 58.48 (16) | Fe1B—C1B—C5B—C4B | −59.54 (17) |
C3A—C4A—C5A—Fe1A | −58.49 (16) | C2B—C1B—C5B—Fe1B | 60.16 (17) |
C2A—Fe1A—C5A—C1A | −37.36 (15) | Br1B—C1B—C5B—Fe1B | −121.93 (19) |
C6A—Fe1A—C5A—C1A | 77.19 (18) | C1B—Fe1B—C5B—C4B | 118.5 (2) |
C10A—Fe1A—C5A—C1A | 44.9 (4) | C10B—Fe1B—C5B—C4B | −104.37 (18) |
C8A—Fe1A—C5A—C1A | 161.20 (15) | C6B—Fe1B—C5B—C4B | −148.08 (16) |
C3A—Fe1A—C5A—C1A | −81.06 (16) | C2B—Fe1B—C5B—C4B | 80.95 (16) |
C7A—Fe1A—C5A—C1A | 118.99 (16) | C7B—Fe1B—C5B—C4B | 176.40 (16) |
C4A—Fe1A—C5A—C1A | −118.7 (2) | C9B—Fe1B—C5B—C4B | −67.1 (2) |
C9A—Fe1A—C5A—C1A | −165.0 (2) | C3B—Fe1B—C5B—C4B | 37.24 (15) |
C1A—Fe1A—C5A—C4A | 118.7 (2) | C10B—Fe1B—C5B—C1B | 137.14 (16) |
C2A—Fe1A—C5A—C4A | 81.38 (16) | C6B—Fe1B—C5B—C1B | 93.43 (17) |
C6A—Fe1A—C5A—C4A | −164.07 (15) | C2B—Fe1B—C5B—C1B | −37.54 (15) |
C10A—Fe1A—C5A—C4A | 163.7 (3) | C7B—Fe1B—C5B—C1B | 57.9 (2) |
C8A—Fe1A—C5A—C4A | −80.07 (17) | C4B—Fe1B—C5B—C1B | −118.5 (2) |
C3A—Fe1A—C5A—C4A | 37.68 (15) | C9B—Fe1B—C5B—C1B | 174.44 (18) |
C7A—Fe1A—C5A—C4A | −122.28 (15) | C3B—Fe1B—C5B—C1B | −81.25 (16) |
C9A—Fe1A—C5A—C4A | −46.3 (3) | C1B—Fe1B—C6B—C7B | −102.81 (17) |
C1A—Fe1A—C6A—C10A | −121.65 (15) | C10B—Fe1B—C6B—C7B | 118.8 (2) |
C2A—Fe1A—C6A—C10A | −78.83 (17) | C2B—Fe1B—C6B—C7B | −64.5 (2) |
C5A—Fe1A—C6A—C10A | −163.74 (14) | C5B—Fe1B—C6B—C7B | −146.63 (16) |
C8A—Fe1A—C6A—C10A | 81.74 (16) | C4B—Fe1B—C6B—C7B | 178.60 (18) |
C3A—Fe1A—C6A—C10A | −45.9 (3) | C9B—Fe1B—C6B—C7B | 81.10 (18) |
C7A—Fe1A—C6A—C10A | 119.2 (2) | C8B—Fe1B—C6B—C7B | 37.44 (16) |
C4A—Fe1A—C6A—C10A | 164.3 (3) | C1B—Fe1B—C6B—C10B | 138.41 (17) |
C9A—Fe1A—C6A—C10A | 37.65 (14) | C2B—Fe1B—C6B—C10B | 176.77 (16) |
C1A—Fe1A—C6A—C7A | 119.14 (16) | C7B—Fe1B—C6B—C10B | −118.8 (2) |
C2A—Fe1A—C6A—C7A | 161.97 (15) | C5B—Fe1B—C6B—C10B | 94.59 (18) |
C10A—Fe1A—C6A—C7A | −119.2 (2) | C4B—Fe1B—C6B—C10B | 59.8 (3) |
C5A—Fe1A—C6A—C7A | 77.06 (18) | C9B—Fe1B—C6B—C10B | −37.68 (17) |
C8A—Fe1A—C6A—C7A | −37.47 (15) | C8B—Fe1B—C6B—C10B | −81.34 (18) |
C3A—Fe1A—C6A—C7A | −165.1 (3) | C10B—C6B—C7B—C8B | −0.6 (3) |
C4A—Fe1A—C6A—C7A | 45.1 (4) | Fe1B—C6B—C7B—C8B | −60.07 (18) |
C9A—Fe1A—C6A—C7A | −81.56 (16) | C10B—C6B—C7B—Fe1B | 59.50 (18) |
C10A—C6A—C7A—C8A | −0.6 (3) | C1B—Fe1B—C7B—C8B | −147.78 (16) |
Fe1A—C6A—C7A—C8A | 58.93 (16) | C10B—Fe1B—C7B—C8B | 81.12 (18) |
C10A—C6A—C7A—Fe1A | −59.57 (16) | C6B—Fe1B—C7B—C8B | 119.2 (2) |
C1A—Fe1A—C7A—C6A | −79.27 (17) | C2B—Fe1B—C7B—C8B | −103.81 (17) |
C2A—Fe1A—C7A—C6A | −43.6 (3) | C5B—Fe1B—C7B—C8B | 175.22 (17) |
C10A—Fe1A—C7A—C6A | 37.55 (15) | C9B—Fe1B—C7B—C8B | 37.40 (17) |
C5A—Fe1A—C7A—C6A | −121.83 (16) | C3B—Fe1B—C7B—C8B | −66.2 (2) |
C8A—Fe1A—C7A—C6A | 119.6 (2) | C1B—Fe1B—C7B—C6B | 93.02 (18) |
C3A—Fe1A—C7A—C6A | 162.3 (3) | C10B—Fe1B—C7B—C6B | −38.09 (18) |
C4A—Fe1A—C7A—C6A | −163.27 (16) | C2B—Fe1B—C7B—C6B | 136.99 (17) |
C9A—Fe1A—C7A—C6A | 81.76 (16) | C5B—Fe1B—C7B—C6B | 56.0 (2) |
C1A—Fe1A—C7A—C8A | 161.11 (14) | C9B—Fe1B—C7B—C6B | −81.8 (2) |
C2A—Fe1A—C7A—C8A | −163.2 (2) | C8B—Fe1B—C7B—C6B | −119.2 (2) |
C6A—Fe1A—C7A—C8A | −119.6 (2) | C3B—Fe1B—C7B—C6B | 174.56 (18) |
C10A—Fe1A—C7A—C8A | −82.06 (16) | C6B—C7B—C8B—C9B | 0.5 (3) |
C5A—Fe1A—C7A—C8A | 118.55 (15) | Fe1B—C7B—C8B—C9B | −59.19 (18) |
C3A—Fe1A—C7A—C8A | 42.7 (4) | C6B—C7B—C8B—Fe1B | 59.66 (18) |
C4A—Fe1A—C7A—C8A | 77.11 (18) | C1B—Fe1B—C8B—C7B | 54.5 (2) |
C9A—Fe1A—C7A—C8A | −37.85 (14) | C10B—Fe1B—C8B—C7B | −81.90 (18) |
C6A—C7A—C8A—C9A | 0.6 (3) | C6B—Fe1B—C8B—C7B | −37.70 (16) |
Fe1A—C7A—C8A—C9A | 59.49 (16) | C2B—Fe1B—C8B—C7B | 92.75 (17) |
C6A—C7A—C8A—Fe1A | −58.86 (16) | C4B—Fe1B—C8B—C7B | 176.24 (16) |
C1A—Fe1A—C8A—C7A | −46.1 (3) | C9B—Fe1B—C8B—C7B | −119.6 (3) |
C2A—Fe1A—C8A—C7A | 161.0 (3) | C3B—Fe1B—C8B—C7B | 136.93 (16) |
C6A—Fe1A—C8A—C7A | 37.54 (15) | C1B—Fe1B—C8B—C9B | 174.05 (19) |
C10A—Fe1A—C8A—C7A | 81.11 (16) | C10B—Fe1B—C8B—C9B | 37.69 (19) |
C5A—Fe1A—C8A—C7A | −79.77 (18) | C6B—Fe1B—C8B—C9B | 81.9 (2) |
C3A—Fe1A—C8A—C7A | −164.37 (15) | C2B—Fe1B—C8B—C9B | −147.66 (19) |
C4A—Fe1A—C8A—C7A | −121.93 (16) | C7B—Fe1B—C8B—C9B | 119.6 (3) |
C9A—Fe1A—C8A—C7A | 119.3 (2) | C4B—Fe1B—C8B—C9B | −64.2 (2) |
C1A—Fe1A—C8A—C9A | −165.4 (2) | C3B—Fe1B—C8B—C9B | −103.5 (2) |
C2A—Fe1A—C8A—C9A | 41.8 (3) | C7B—C8B—C9B—C10B | −0.2 (3) |
C6A—Fe1A—C8A—C9A | −81.74 (16) | Fe1B—C8B—C9B—C10B | −59.18 (18) |
C10A—Fe1A—C8A—C9A | −38.16 (15) | C7B—C8B—C9B—Fe1B | 58.98 (18) |
C5A—Fe1A—C8A—C9A | 160.96 (15) | C6B—Fe1B—C9B—C10B | 38.04 (17) |
C3A—Fe1A—C8A—C9A | 76.36 (18) | C2B—Fe1B—C9B—C10B | 175.06 (18) |
C7A—Fe1A—C8A—C9A | −119.3 (2) | C7B—Fe1B—C9B—C10B | 81.82 (18) |
C4A—Fe1A—C8A—C9A | 118.79 (16) | C5B—Fe1B—C9B—C10B | −61.8 (2) |
C7A—C8A—C9A—C10A | −0.4 (3) | C4B—Fe1B—C9B—C10B | −101.93 (18) |
Fe1A—C8A—C9A—C10A | 59.14 (16) | C8B—Fe1B—C9B—C10B | 119.1 (3) |
C7A—C8A—C9A—Fe1A | −59.52 (16) | C3B—Fe1B—C9B—C10B | −146.18 (17) |
C1A—Fe1A—C9A—C8A | 163.6 (3) | C10B—Fe1B—C9B—C8B | −119.1 (3) |
C2A—Fe1A—C9A—C8A | −164.28 (15) | C6B—Fe1B—C9B—C8B | −81.03 (19) |
C6A—Fe1A—C9A—C8A | 81.49 (16) | C2B—Fe1B—C9B—C8B | 56.0 (3) |
C10A—Fe1A—C9A—C8A | 118.7 (2) | C7B—Fe1B—C9B—C8B | −37.26 (17) |
C5A—Fe1A—C9A—C8A | −46.3 (3) | C5B—Fe1B—C9B—C8B | 179.12 (18) |
C3A—Fe1A—C9A—C8A | −122.48 (16) | C4B—Fe1B—C9B—C8B | 139.00 (18) |
C7A—Fe1A—C9A—C8A | 37.61 (15) | C3B—Fe1B—C9B—C8B | 94.75 (19) |
C4A—Fe1A—C9A—C8A | −79.92 (18) | C8B—C9B—C10B—C6B | −0.1 (3) |
C1A—Fe1A—C9A—C10A | 44.9 (4) | Fe1B—C9B—C10B—C6B | −59.69 (18) |
C2A—Fe1A—C9A—C10A | 77.05 (18) | C8B—C9B—C10B—Fe1B | 59.55 (18) |
C6A—Fe1A—C9A—C10A | −37.17 (15) | C7B—C6B—C10B—C9B | 0.4 (3) |
C5A—Fe1A—C9A—C10A | −165.0 (2) | Fe1B—C6B—C10B—C9B | 60.09 (19) |
C8A—Fe1A—C9A—C10A | −118.7 (2) | C7B—C6B—C10B—Fe1B | −59.65 (17) |
C3A—Fe1A—C9A—C10A | 118.85 (15) | C1B—Fe1B—C10B—C9B | 178.55 (16) |
C7A—Fe1A—C9A—C10A | −81.06 (16) | C6B—Fe1B—C10B—C9B | −118.9 (2) |
C4A—Fe1A—C9A—C10A | 161.41 (15) | C7B—Fe1B—C10B—C9B | −81.11 (18) |
C7A—C6A—C10A—C9A | 0.4 (3) | C5B—Fe1B—C10B—C9B | 139.44 (17) |
Fe1A—C6A—C10A—C9A | −59.19 (16) | C4B—Fe1B—C10B—C9B | 95.88 (18) |
C7A—C6A—C10A—Fe1A | 59.59 (16) | C8B—Fe1B—C10B—C9B | −37.64 (17) |
C8A—C9A—C10A—C6A | 0.0 (3) | C3B—Fe1B—C10B—C9B | 59.3 (2) |
Fe1A—C9A—C10A—C6A | 59.16 (16) | C1B—Fe1B—C10B—C6B | −62.6 (2) |
C8A—C9A—C10A—Fe1A | −59.17 (16) | C7B—Fe1B—C10B—C6B | 37.78 (17) |
C1A—Fe1A—C10A—C6A | 76.96 (17) | C5B—Fe1B—C10B—C6B | −101.68 (18) |
C2A—Fe1A—C10A—C6A | 118.86 (16) | C4B—Fe1B—C10B—C6B | −145.24 (17) |
C5A—Fe1A—C10A—C6A | 43.2 (4) | C9B—Fe1B—C10B—C6B | 118.9 (2) |
C8A—Fe1A—C10A—C6A | −81.68 (16) | C8B—Fe1B—C10B—C6B | 81.25 (18) |
C3A—Fe1A—C10A—C6A | 160.75 (15) | C3B—Fe1B—C10B—C6B | 178.19 (18) |
C7A—Fe1A—C10A—C6A | −37.82 (15) |
[Fe(C5H5)(C5H4I)] | Z = 4 |
Mr = 311.92 | F(000) = 592 |
Triclinic, P1 | Dx = 2.195 Mg m−3 |
Hall symbol: -P 1 | Melting point: 319 K |
a = 7.6372 (19) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.371 (3) Å | Cell parameters from 3351 reflections |
c = 11.694 (3) Å | θ = 2.7–27.5° |
α = 72.220 (3)° | µ = 4.81 mm−1 |
β = 80.196 (3)° | T = 100 K |
γ = 79.577 (3)° | Prism, orange |
V = 943.8 (4) Å3 | 0.40 × 0.30 × 0.20 mm |
Bruker SMART APEXII CCD area-detector diffractometer | 4676 independent reflections |
Radiation source: fine-focus sealed tube | 4314 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
ϕ and ω scans | θmax = 28.3°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −10→10 |
Tmin = 0.181, Tmax = 0.373 | k = −15→15 |
13091 measured reflections | l = −15→15 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.083 | H-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 parameters | Δρmax = 0.66 e Å−3 |
0 restraints | Δρmin = −1.89 e Å−3 |
[Fe(C5H5)(C5H4I)] | γ = 79.577 (3)° |
Mr = 311.92 | V = 943.8 (4) Å3 |
Triclinic, P1 | Z = 4 |
a = 7.6372 (19) Å | Mo Kα radiation |
b = 11.371 (3) Å | µ = 4.81 mm−1 |
c = 11.694 (3) Å | T = 100 K |
α = 72.220 (3)° | 0.40 × 0.30 × 0.20 mm |
β = 80.196 (3)° |
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 = 0.373 | Rint = 0.031 |
13091 measured reflections |
R[F2 > 2σ(F2)] = 0.030 | 0 restraints |
wR(F2) = 0.083 | H-atom parameters constrained |
S = 1.01 | Δρmax = 0.66 e Å−3 |
4676 reflections | Δρmin = −1.89 e Å−3 |
217 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
I1A | 0.64905 (3) | 0.928476 (18) | 0.182878 (18) | 0.02666 (8) | |
I1B | 0.69058 (3) | 0.84603 (2) | 0.547285 (18) | 0.02842 (8) | |
Fe1A | 0.37028 (5) | 0.67179 (3) | 0.29520 (4) | 0.01574 (9) | |
Fe1B | 0.94782 (5) | 0.74468 (3) | 0.81172 (4) | 0.01523 (9) | |
C5B | 0.6867 (4) | 0.7157 (3) | 0.8266 (3) | 0.0205 (5) | |
H5BA | 0.5773 | 0.7710 | 0.8494 | 0.025* | |
C2A | 0.4335 (4) | 0.7543 (3) | 0.1135 (3) | 0.0219 (6) | |
H2AA | 0.3595 | 0.8251 | 0.0606 | 0.026* | |
C1A | 0.5665 (4) | 0.7638 (2) | 0.1822 (2) | 0.0181 (5) | |
C2B | 0.9274 (4) | 0.6288 (3) | 0.7129 (3) | 0.0200 (5) | |
H2BA | 1.0136 | 0.6126 | 0.6430 | 0.024* | |
C3B | 0.9312 (4) | 0.5611 (3) | 0.8374 (3) | 0.0221 (6) | |
H3BA | 1.0233 | 0.4894 | 0.8704 | 0.026* | |
C5A | 0.6399 (4) | 0.6411 (3) | 0.2461 (3) | 0.0232 (6) | |
H5AA | 0.7350 | 0.6196 | 0.3011 | 0.028* | |
C3A | 0.4254 (4) | 0.6243 (3) | 0.1361 (3) | 0.0247 (6) | |
H3AA | 0.3433 | 0.5880 | 0.1022 | 0.030* | |
C1B | 0.7754 (4) | 0.7236 (3) | 0.7074 (3) | 0.0196 (5) | |
C8A | 0.1154 (4) | 0.6340 (3) | 0.3652 (3) | 0.0240 (6) | |
H8AA | 0.0351 | 0.6003 | 0.3274 | 0.029* | |
C4A | 0.5529 (4) | 0.5549 (3) | 0.2173 (3) | 0.0259 (6) | |
H4AA | 0.5754 | 0.4621 | 0.2494 | 0.031* | |
C7A | 0.1248 (4) | 0.7629 (3) | 0.3474 (3) | 0.0222 (6) | |
H7AA | 0.0532 | 0.8351 | 0.2944 | 0.027* | |
C4B | 0.7850 (4) | 0.6145 (3) | 0.9075 (3) | 0.0216 (6) | |
H4BA | 0.7568 | 0.5866 | 0.9976 | 0.026* | |
C9A | 0.2397 (4) | 0.5622 (3) | 0.4464 (3) | 0.0257 (6) | |
H9AA | 0.2620 | 0.4691 | 0.4758 | 0.031* | |
C7B | 1.1818 (4) | 0.8194 (3) | 0.7420 (3) | 0.0255 (6) | |
H7BA | 1.2694 | 0.8000 | 0.6740 | 0.031* | |
C10A | 0.3274 (4) | 0.6458 (3) | 0.4781 (3) | 0.0265 (6) | |
H10A | 0.4222 | 0.6217 | 0.5336 | 0.032* | |
C6B | 1.0309 (4) | 0.9150 (3) | 0.7301 (3) | 0.0267 (6) | |
H6BA | 0.9949 | 0.9750 | 0.6527 | 0.032* | |
C6A | 0.2580 (4) | 0.7702 (3) | 0.4159 (3) | 0.0233 (6) | |
H6AA | 0.2953 | 0.8484 | 0.4203 | 0.028* | |
C10B | 0.9406 (4) | 0.9095 (3) | 0.8492 (3) | 0.0288 (7) | |
H10B | 0.8299 | 0.9650 | 0.8696 | 0.035* | |
C9B | 1.0358 (4) | 0.8108 (3) | 0.9336 (3) | 0.0285 (7) | |
H9BA | 1.0031 | 0.7846 | 1.0234 | 0.034* | |
C8B | 1.1841 (4) | 0.7546 (3) | 0.8673 (3) | 0.0269 (6) | |
H8BA | 1.2735 | 0.6822 | 0.9025 | 0.032* |
U11 | U22 | U33 | U12 | U13 | U23 | |
I1A | 0.02934 (13) | 0.02810 (12) | 0.02520 (12) | −0.01530 (9) | −0.00262 (9) | −0.00529 (9) |
I1B | 0.02169 (12) | 0.03841 (13) | 0.02158 (12) | −0.00490 (9) | −0.00617 (8) | −0.00094 (9) |
Fe1A | 0.01443 (19) | 0.01636 (18) | 0.01516 (19) | −0.00250 (14) | −0.00015 (14) | −0.00328 (14) |
Fe1B | 0.01315 (19) | 0.01628 (17) | 0.0173 (2) | −0.00397 (14) | −0.00033 (15) | −0.00597 (15) |
C5B | 0.0145 (13) | 0.0263 (13) | 0.0210 (14) | −0.0064 (10) | 0.0001 (11) | −0.0062 (11) |
C2A | 0.0251 (14) | 0.0244 (13) | 0.0154 (13) | −0.0069 (11) | −0.0011 (11) | −0.0034 (10) |
C1A | 0.0184 (13) | 0.0185 (12) | 0.0168 (13) | −0.0068 (10) | 0.0006 (10) | −0.0034 (10) |
C2B | 0.0197 (13) | 0.0198 (12) | 0.0233 (14) | −0.0060 (10) | 0.0002 (11) | −0.0097 (11) |
C3B | 0.0243 (14) | 0.0162 (11) | 0.0272 (15) | −0.0078 (10) | −0.0015 (12) | −0.0063 (11) |
C5A | 0.0172 (13) | 0.0262 (13) | 0.0205 (14) | 0.0014 (11) | 0.0031 (11) | −0.0036 (11) |
C3A | 0.0338 (17) | 0.0258 (14) | 0.0161 (14) | −0.0127 (12) | 0.0041 (12) | −0.0070 (11) |
C1B | 0.0170 (13) | 0.0212 (12) | 0.0203 (14) | −0.0062 (10) | −0.0022 (11) | −0.0037 (10) |
C8A | 0.0168 (13) | 0.0226 (13) | 0.0331 (17) | −0.0032 (10) | 0.0012 (12) | −0.0108 (12) |
C4A | 0.0308 (16) | 0.0214 (13) | 0.0208 (14) | −0.0037 (12) | 0.0103 (12) | −0.0065 (11) |
C7A | 0.0188 (13) | 0.0179 (12) | 0.0288 (15) | 0.0002 (10) | −0.0016 (11) | −0.0074 (11) |
C4B | 0.0207 (14) | 0.0235 (13) | 0.0199 (14) | −0.0090 (11) | −0.0010 (11) | −0.0027 (11) |
C9A | 0.0245 (15) | 0.0218 (13) | 0.0226 (15) | −0.0014 (11) | 0.0090 (12) | −0.0019 (11) |
C7B | 0.0188 (14) | 0.0318 (15) | 0.0308 (16) | −0.0134 (12) | 0.0010 (12) | −0.0126 (13) |
C10A | 0.0226 (14) | 0.0377 (16) | 0.0143 (13) | −0.0007 (12) | 0.0029 (11) | −0.0052 (12) |
C6B | 0.0305 (16) | 0.0191 (12) | 0.0320 (16) | −0.0116 (11) | −0.0028 (13) | −0.0056 (12) |
C6A | 0.0212 (14) | 0.0275 (14) | 0.0232 (15) | −0.0048 (11) | 0.0038 (11) | −0.0128 (12) |
C10B | 0.0293 (16) | 0.0251 (14) | 0.0378 (18) | −0.0071 (12) | 0.0000 (14) | −0.0178 (13) |
C9B | 0.0293 (16) | 0.0372 (16) | 0.0265 (16) | −0.0113 (13) | −0.0042 (13) | −0.0158 (13) |
C8B | 0.0212 (14) | 0.0345 (15) | 0.0306 (16) | −0.0098 (12) | −0.0065 (12) | −0.0121 (13) |
I1A—C1A | 2.083 (3) | C2B—C1B | 1.430 (4) |
I1B—C1B | 2.088 (3) | C2B—H2BA | 1.0000 |
Fe1A—C1A | 2.034 (3) | C3B—C4B | 1.427 (4) |
Fe1A—C5A | 2.037 (3) | C3B—H3BA | 1.0000 |
Fe1A—C4A | 2.043 (3) | C5A—C4A | 1.424 (5) |
Fe1A—C9A | 2.044 (3) | C5A—H5AA | 1.0000 |
Fe1A—C10A | 2.044 (3) | C3A—C4A | 1.432 (5) |
Fe1A—C6A | 2.045 (3) | C3A—H3AA | 1.0000 |
Fe1A—C8A | 2.047 (3) | C8A—C9A | 1.422 (4) |
Fe1A—C3A | 2.048 (3) | C8A—C7A | 1.429 (4) |
Fe1A—C2A | 2.056 (3) | C8A—H8AA | 1.0000 |
Fe1A—C7A | 2.063 (3) | C4A—H4AA | 1.0000 |
Fe1B—C1B | 2.030 (3) | C7A—C6A | 1.425 (4) |
Fe1B—C10B | 2.040 (3) | C7A—H7AA | 1.0000 |
Fe1B—C2B | 2.040 (3) | C4B—H4BA | 1.0000 |
Fe1B—C3B | 2.041 (3) | C9A—C10A | 1.421 (5) |
Fe1B—C4B | 2.042 (3) | C9A—H9AA | 1.0000 |
Fe1B—C6B | 2.043 (3) | C7B—C8B | 1.427 (5) |
Fe1B—C5B | 2.050 (3) | C7B—C6B | 1.428 (4) |
Fe1B—C7B | 2.051 (3) | C7B—H7BA | 1.0000 |
Fe1B—C8B | 2.051 (3) | C10A—C6A | 1.429 (4) |
Fe1B—C9B | 2.052 (3) | C10A—H10A | 1.0000 |
C5B—C1B | 1.427 (4) | C6B—C10B | 1.433 (5) |
C5B—C4B | 1.431 (4) | C6B—H6BA | 1.0000 |
C5B—H5BA | 1.0000 | C6A—H6AA | 1.0000 |
C2A—C3A | 1.431 (4) | C10B—C9B | 1.427 (5) |
C2A—C1A | 1.436 (4) | C10B—H10B | 1.0000 |
C2A—H2AA | 1.0000 | C9B—C8B | 1.426 (5) |
C1A—C5A | 1.429 (4) | C9B—H9BA | 1.0000 |
C2B—C3B | 1.427 (4) | C8B—H8BA | 1.0000 |
C1A—Fe1A—C5A | 41.10 (11) | C5A—C1A—I1A | 125.3 (2) |
C1A—Fe1A—C4A | 68.75 (12) | C2A—C1A—I1A | 125.9 (2) |
C5A—Fe1A—C4A | 40.83 (13) | Fe1A—C1A—I1A | 128.33 (14) |
C1A—Fe1A—C9A | 160.50 (12) | C3B—C2B—C1B | 106.6 (3) |
C5A—Fe1A—C9A | 123.31 (12) | C3B—C2B—Fe1B | 69.55 (16) |
C4A—Fe1A—C9A | 106.93 (12) | C1B—C2B—Fe1B | 69.04 (16) |
C1A—Fe1A—C10A | 124.35 (13) | C3B—C2B—H2BA | 126.7 |
C5A—Fe1A—C10A | 107.95 (13) | C1B—C2B—H2BA | 126.7 |
C4A—Fe1A—C10A | 122.34 (13) | Fe1B—C2B—H2BA | 126.7 |
C9A—Fe1A—C10A | 40.68 (14) | C4B—C3B—C2B | 108.8 (3) |
C1A—Fe1A—C6A | 108.00 (12) | C4B—C3B—Fe1B | 69.60 (16) |
C5A—Fe1A—C6A | 122.91 (12) | C2B—C3B—Fe1B | 69.51 (15) |
C4A—Fe1A—C6A | 158.72 (13) | C4B—C3B—H3BA | 125.6 |
C9A—Fe1A—C6A | 68.72 (12) | C2B—C3B—H3BA | 125.6 |
C10A—Fe1A—C6A | 40.90 (12) | Fe1B—C3B—H3BA | 125.6 |
C1A—Fe1A—C8A | 157.73 (12) | C4A—C5A—C1A | 107.6 (3) |
C5A—Fe1A—C8A | 159.27 (12) | C4A—C5A—Fe1A | 69.81 (17) |
C4A—Fe1A—C8A | 122.49 (12) | C1A—C5A—Fe1A | 69.31 (16) |
C9A—Fe1A—C8A | 40.70 (13) | C4A—C5A—H5AA | 126.2 |
C10A—Fe1A—C8A | 68.46 (13) | C1A—C5A—H5AA | 126.2 |
C6A—Fe1A—C8A | 68.65 (12) | Fe1A—C5A—H5AA | 126.2 |
C1A—Fe1A—C3A | 68.73 (12) | C2A—C3A—C4A | 108.4 (3) |
C5A—Fe1A—C3A | 68.99 (13) | C2A—C3A—Fe1A | 69.90 (17) |
C4A—Fe1A—C3A | 40.98 (13) | C4A—C3A—Fe1A | 69.35 (17) |
C9A—Fe1A—C3A | 121.30 (13) | C2A—C3A—H3AA | 125.8 |
C10A—Fe1A—C3A | 157.75 (13) | C4A—C3A—H3AA | 125.8 |
C6A—Fe1A—C3A | 159.25 (13) | Fe1A—C3A—H3AA | 125.8 |
C8A—Fe1A—C3A | 106.19 (13) | C5B—C1B—C2B | 109.5 (3) |
C1A—Fe1A—C2A | 41.10 (11) | C5B—C1B—Fe1B | 70.29 (16) |
C5A—Fe1A—C2A | 69.37 (12) | C2B—C1B—Fe1B | 69.83 (16) |
C4A—Fe1A—C2A | 69.01 (12) | C5B—C1B—I1B | 126.0 (2) |
C9A—Fe1A—C2A | 156.91 (13) | C2B—C1B—I1B | 124.4 (2) |
C10A—Fe1A—C2A | 160.56 (13) | Fe1B—C1B—I1B | 129.09 (14) |
C6A—Fe1A—C2A | 123.27 (12) | C9A—C8A—C7A | 108.1 (3) |
C8A—Fe1A—C2A | 120.98 (12) | C9A—C8A—Fe1A | 69.54 (17) |
C3A—Fe1A—C2A | 40.82 (11) | C7A—C8A—Fe1A | 70.27 (17) |
C1A—Fe1A—C7A | 122.48 (11) | C9A—C8A—H8AA | 126.0 |
C5A—Fe1A—C7A | 158.80 (12) | C7A—C8A—H8AA | 126.0 |
C4A—Fe1A—C7A | 159.00 (13) | Fe1A—C8A—H8AA | 126.0 |
C9A—Fe1A—C7A | 68.37 (12) | C5A—C4A—C3A | 108.2 (3) |
C10A—Fe1A—C7A | 68.31 (12) | C5A—C4A—Fe1A | 69.36 (16) |
C6A—Fe1A—C7A | 40.60 (12) | C3A—C4A—Fe1A | 69.68 (17) |
C8A—Fe1A—C7A | 40.69 (11) | C5A—C4A—H4AA | 125.9 |
C3A—Fe1A—C7A | 122.58 (13) | C3A—C4A—H4AA | 125.9 |
C2A—Fe1A—C7A | 106.84 (12) | Fe1A—C4A—H4AA | 125.9 |
C1B—Fe1B—C10B | 121.64 (13) | C6A—C7A—C8A | 107.9 (3) |
C1B—Fe1B—C2B | 41.13 (11) | C6A—C7A—Fe1A | 69.05 (16) |
C10B—Fe1B—C2B | 157.49 (13) | C8A—C7A—Fe1A | 69.05 (16) |
C1B—Fe1B—C3B | 68.48 (11) | C6A—C7A—H7AA | 126.0 |
C10B—Fe1B—C3B | 160.10 (14) | C8A—C7A—H7AA | 126.0 |
C2B—Fe1B—C3B | 40.94 (12) | Fe1A—C7A—H7AA | 126.0 |
C1B—Fe1B—C4B | 68.66 (12) | C3B—C4B—C5B | 108.1 (3) |
C10B—Fe1B—C4B | 123.17 (13) | C3B—C4B—Fe1B | 69.50 (16) |
C2B—Fe1B—C4B | 69.30 (12) | C5B—C4B—Fe1B | 69.82 (16) |
C3B—Fe1B—C4B | 40.90 (12) | C3B—C4B—H4BA | 125.9 |
C1B—Fe1B—C6B | 106.74 (12) | C5B—C4B—H4BA | 125.9 |
C10B—Fe1B—C6B | 41.10 (13) | Fe1B—C4B—H4BA | 125.9 |
C2B—Fe1B—C6B | 121.10 (13) | C10A—C9A—C8A | 108.1 (3) |
C3B—Fe1B—C6B | 157.64 (13) | C10A—C9A—Fe1A | 69.70 (17) |
C4B—Fe1B—C6B | 159.69 (12) | C8A—C9A—Fe1A | 69.76 (17) |
C1B—Fe1B—C5B | 40.94 (11) | C10A—C9A—H9AA | 126.0 |
C10B—Fe1B—C5B | 106.64 (13) | C8A—C9A—H9AA | 126.0 |
C2B—Fe1B—C5B | 69.54 (12) | Fe1A—C9A—H9AA | 126.0 |
C3B—Fe1B—C5B | 68.87 (12) | C8B—C7B—C6B | 108.2 (3) |
C4B—Fe1B—C5B | 40.93 (11) | C8B—C7B—Fe1B | 69.65 (17) |
C6B—Fe1B—C5B | 122.74 (12) | C6B—C7B—Fe1B | 69.26 (17) |
C1B—Fe1B—C7B | 123.31 (12) | C8B—C7B—H7BA | 125.9 |
C10B—Fe1B—C7B | 68.71 (13) | C6B—C7B—H7BA | 125.9 |
C2B—Fe1B—C7B | 106.75 (12) | Fe1B—C7B—H7BA | 125.9 |
C3B—Fe1B—C7B | 122.23 (13) | C9A—C10A—C6A | 108.2 (3) |
C4B—Fe1B—C7B | 158.17 (13) | C9A—C10A—Fe1A | 69.63 (17) |
C6B—Fe1B—C7B | 40.82 (13) | C6A—C10A—Fe1A | 69.59 (17) |
C5B—Fe1B—C7B | 159.61 (12) | C9A—C10A—H10A | 125.9 |
C1B—Fe1B—C8B | 159.95 (13) | C6A—C10A—H10A | 125.9 |
C10B—Fe1B—C8B | 68.66 (13) | Fe1A—C10A—H10A | 125.9 |
C2B—Fe1B—C8B | 123.15 (12) | C7B—C6B—C10B | 107.6 (3) |
C3B—Fe1B—C8B | 107.80 (13) | C7B—C6B—Fe1B | 69.92 (17) |
C4B—Fe1B—C8B | 122.31 (13) | C10B—C6B—Fe1B | 69.35 (17) |
C6B—Fe1B—C8B | 68.78 (13) | C7B—C6B—H6BA | 126.2 |
C5B—Fe1B—C8B | 157.94 (13) | C10B—C6B—H6BA | 126.2 |
C7B—Fe1B—C8B | 40.70 (13) | Fe1B—C6B—H6BA | 126.2 |
C1B—Fe1B—C9B | 157.77 (13) | C7A—C6A—C10A | 107.8 (3) |
C10B—Fe1B—C9B | 40.81 (14) | C7A—C6A—Fe1A | 70.36 (17) |
C2B—Fe1B—C9B | 159.94 (13) | C10A—C6A—Fe1A | 69.51 (17) |
C3B—Fe1B—C9B | 123.85 (13) | C7A—C6A—H6AA | 126.1 |
C4B—Fe1B—C9B | 107.48 (13) | C10A—C6A—H6AA | 126.1 |
C6B—Fe1B—C9B | 68.87 (14) | Fe1A—C6A—H6AA | 126.1 |
C5B—Fe1B—C9B | 121.81 (13) | C9B—C10B—C6B | 108.1 (3) |
C7B—Fe1B—C9B | 68.48 (13) | C9B—C10B—Fe1B | 70.04 (17) |
C8B—Fe1B—C9B | 40.66 (13) | C6B—C10B—Fe1B | 69.55 (16) |
C1B—C5B—C4B | 107.0 (2) | C9B—C10B—H10B | 125.9 |
C1B—C5B—Fe1B | 68.78 (15) | C6B—C10B—H10B | 125.9 |
C4B—C5B—Fe1B | 69.24 (16) | Fe1B—C10B—H10B | 125.9 |
C1B—C5B—H5BA | 126.5 | C8B—C9B—C10B | 108.0 (3) |
C4B—C5B—H5BA | 126.5 | C8B—C9B—Fe1B | 69.65 (17) |
Fe1B—C5B—H5BA | 126.5 | C10B—C9B—Fe1B | 69.15 (17) |
C3A—C2A—C1A | 107.0 (3) | C8B—C9B—H9BA | 126.0 |
C3A—C2A—Fe1A | 69.28 (17) | C10B—C9B—H9BA | 126.0 |
C1A—C2A—Fe1A | 68.62 (16) | Fe1B—C9B—H9BA | 126.0 |
C3A—C2A—H2AA | 126.5 | C9B—C8B—C7B | 108.1 (3) |
C1A—C2A—H2AA | 126.5 | C9B—C8B—Fe1B | 69.69 (17) |
Fe1A—C2A—H2AA | 126.5 | C7B—C8B—Fe1B | 69.65 (17) |
C5A—C1A—C2A | 108.8 (2) | C9B—C8B—H8BA | 126.0 |
C5A—C1A—Fe1A | 69.59 (16) | C7B—C8B—H8BA | 126.0 |
C2A—C1A—Fe1A | 70.28 (16) | Fe1B—C8B—H8BA | 126.0 |
C10B—Fe1B—C5B—C1B | 119.40 (18) | C5A—Fe1A—C4A—C3A | −119.7 (2) |
C2B—Fe1B—C5B—C1B | −37.17 (16) | C9A—Fe1A—C4A—C3A | 118.54 (19) |
C3B—Fe1B—C5B—C1B | −81.10 (18) | C10A—Fe1A—C4A—C3A | 160.33 (18) |
C4B—Fe1B—C5B—C1B | −118.8 (2) | C6A—Fe1A—C4A—C3A | −166.8 (3) |
C6B—Fe1B—C5B—C1B | 77.4 (2) | C8A—Fe1A—C4A—C3A | 76.8 (2) |
C7B—Fe1B—C5B—C1B | 45.9 (4) | C2A—Fe1A—C4A—C3A | −37.40 (17) |
C8B—Fe1B—C5B—C1B | −166.5 (3) | C7A—Fe1A—C4A—C3A | 44.9 (4) |
C9B—Fe1B—C5B—C1B | 161.32 (18) | C9A—C8A—C7A—C6A | 1.2 (3) |
C1B—Fe1B—C5B—C4B | 118.8 (2) | Fe1A—C8A—C7A—C6A | −58.3 (2) |
C10B—Fe1B—C5B—C4B | −121.80 (19) | C9A—C8A—C7A—Fe1A | 59.5 (2) |
C2B—Fe1B—C5B—C4B | 81.63 (18) | C1A—Fe1A—C7A—C6A | −79.6 (2) |
C3B—Fe1B—C5B—C4B | 37.70 (17) | C5A—Fe1A—C7A—C6A | −45.6 (4) |
C6B—Fe1B—C5B—C4B | −163.82 (18) | C4A—Fe1A—C7A—C6A | 163.0 (3) |
C7B—Fe1B—C5B—C4B | 164.7 (3) | C9A—Fe1A—C7A—C6A | 82.1 (2) |
C8B—Fe1B—C5B—C4B | −47.7 (4) | C10A—Fe1A—C7A—C6A | 38.19 (18) |
C9B—Fe1B—C5B—C4B | −79.9 (2) | C8A—Fe1A—C7A—C6A | 119.9 (3) |
C1A—Fe1A—C2A—C3A | 118.9 (2) | C3A—Fe1A—C7A—C6A | −163.69 (17) |
C5A—Fe1A—C2A—C3A | 81.4 (2) | C2A—Fe1A—C7A—C6A | −121.85 (18) |
C4A—Fe1A—C2A—C3A | 37.54 (19) | C1A—Fe1A—C7A—C8A | 160.43 (18) |
C9A—Fe1A—C2A—C3A | −46.5 (4) | C5A—Fe1A—C7A—C8A | −165.5 (3) |
C10A—Fe1A—C2A—C3A | 166.9 (3) | C4A—Fe1A—C7A—C8A | 43.0 (4) |
C6A—Fe1A—C2A—C3A | −162.07 (18) | C9A—Fe1A—C7A—C8A | −37.83 (19) |
C8A—Fe1A—C2A—C3A | −78.6 (2) | C10A—Fe1A—C7A—C8A | −81.7 (2) |
C7A—Fe1A—C2A—C3A | −120.68 (19) | C6A—Fe1A—C7A—C8A | −119.9 (3) |
C5A—Fe1A—C2A—C1A | −37.51 (16) | C3A—Fe1A—C7A—C8A | 76.4 (2) |
C4A—Fe1A—C2A—C1A | −81.34 (18) | C2A—Fe1A—C7A—C8A | 118.21 (19) |
C9A—Fe1A—C2A—C1A | −165.3 (3) | C2B—C3B—C4B—C5B | 0.8 (3) |
C10A—Fe1A—C2A—C1A | 48.0 (4) | Fe1B—C3B—C4B—C5B | 59.4 (2) |
C6A—Fe1A—C2A—C1A | 79.05 (19) | C2B—C3B—C4B—Fe1B | −58.56 (19) |
C8A—Fe1A—C2A—C1A | 162.51 (16) | C1B—C5B—C4B—C3B | −0.5 (3) |
C3A—Fe1A—C2A—C1A | −118.9 (2) | Fe1B—C5B—C4B—C3B | −59.16 (19) |
C7A—Fe1A—C2A—C1A | 120.44 (17) | C1B—C5B—C4B—Fe1B | 58.65 (19) |
C3A—C2A—C1A—C5A | 0.2 (3) | C1B—Fe1B—C4B—C3B | 81.34 (18) |
Fe1A—C2A—C1A—C5A | 59.1 (2) | C10B—Fe1B—C4B—C3B | −163.98 (18) |
C3A—C2A—C1A—Fe1A | −58.9 (2) | C2B—Fe1B—C4B—C3B | 37.14 (17) |
C3A—C2A—C1A—I1A | 177.5 (2) | C6B—Fe1B—C4B—C3B | 161.9 (3) |
Fe1A—C2A—C1A—I1A | −123.6 (2) | C5B—Fe1B—C4B—C3B | 119.4 (2) |
C4A—Fe1A—C1A—C5A | −37.89 (18) | C7B—Fe1B—C4B—C3B | −46.3 (4) |
C9A—Fe1A—C1A—C5A | 42.8 (4) | C8B—Fe1B—C4B—C3B | −79.8 (2) |
C10A—Fe1A—C1A—C5A | 77.5 (2) | C9B—Fe1B—C4B—C3B | −121.89 (19) |
C6A—Fe1A—C1A—C5A | 119.77 (18) | C1B—Fe1B—C4B—C5B | −38.06 (16) |
C8A—Fe1A—C1A—C5A | −162.7 (3) | C10B—Fe1B—C4B—C5B | 76.6 (2) |
C3A—Fe1A—C1A—C5A | −82.01 (19) | C2B—Fe1B—C4B—C5B | −82.26 (18) |
C2A—Fe1A—C1A—C5A | −119.9 (2) | C3B—Fe1B—C4B—C5B | −119.4 (2) |
C7A—Fe1A—C1A—C5A | 162.07 (18) | C6B—Fe1B—C4B—C5B | 42.5 (4) |
C5A—Fe1A—C1A—C2A | 119.9 (2) | C7B—Fe1B—C4B—C5B | −165.7 (3) |
C4A—Fe1A—C1A—C2A | 82.01 (18) | C8B—Fe1B—C4B—C5B | 160.82 (18) |
C9A—Fe1A—C1A—C2A | 162.7 (3) | C9B—Fe1B—C4B—C5B | 118.71 (18) |
C10A—Fe1A—C1A—C2A | −162.55 (17) | C7A—C8A—C9A—C10A | −0.6 (3) |
C6A—Fe1A—C1A—C2A | −120.33 (17) | Fe1A—C8A—C9A—C10A | 59.4 (2) |
C8A—Fe1A—C1A—C2A | −42.8 (4) | C7A—C8A—C9A—Fe1A | −60.0 (2) |
C3A—Fe1A—C1A—C2A | 37.89 (17) | C1A—Fe1A—C9A—C10A | 46.2 (4) |
C7A—Fe1A—C1A—C2A | −78.0 (2) | C5A—Fe1A—C9A—C10A | 78.5 (2) |
C5A—Fe1A—C1A—I1A | −119.4 (3) | C4A—Fe1A—C9A—C10A | 120.25 (19) |
C4A—Fe1A—C1A—I1A | −157.3 (2) | C6A—Fe1A—C9A—C10A | −37.69 (18) |
C9A—Fe1A—C1A—I1A | −76.6 (4) | C8A—Fe1A—C9A—C10A | −119.3 (2) |
C10A—Fe1A—C1A—I1A | −41.9 (2) | C3A—Fe1A—C9A—C10A | 162.64 (18) |
C6A—Fe1A—C1A—I1A | 0.4 (2) | C2A—Fe1A—C9A—C10A | −163.7 (3) |
C8A—Fe1A—C1A—I1A | 77.8 (4) | C7A—Fe1A—C9A—C10A | −81.46 (19) |
C3A—Fe1A—C1A—I1A | 158.6 (2) | C1A—Fe1A—C9A—C8A | 165.5 (3) |
C2A—Fe1A—C1A—I1A | 120.7 (2) | C5A—Fe1A—C9A—C8A | −162.20 (18) |
C7A—Fe1A—C1A—I1A | 42.7 (2) | C4A—Fe1A—C9A—C8A | −120.48 (19) |
C1B—Fe1B—C2B—C3B | −118.0 (2) | C10A—Fe1A—C9A—C8A | 119.3 (2) |
C10B—Fe1B—C2B—C3B | −165.1 (3) | C6A—Fe1A—C9A—C8A | 81.58 (19) |
C4B—Fe1B—C2B—C3B | −37.11 (18) | C3A—Fe1A—C9A—C8A | −78.1 (2) |
C6B—Fe1B—C2B—C3B | 162.35 (18) | C2A—Fe1A—C9A—C8A | −44.4 (4) |
C5B—Fe1B—C2B—C3B | −80.97 (18) | C7A—Fe1A—C9A—C8A | 37.82 (17) |
C7B—Fe1B—C2B—C3B | 120.20 (19) | C1B—Fe1B—C7B—C8B | −163.70 (18) |
C8B—Fe1B—C2B—C3B | 78.7 (2) | C10B—Fe1B—C7B—C8B | 81.6 (2) |
C9B—Fe1B—C2B—C3B | 47.2 (4) | C2B—Fe1B—C7B—C8B | −121.73 (19) |
C10B—Fe1B—C2B—C1B | −47.1 (4) | C3B—Fe1B—C7B—C8B | −79.7 (2) |
C3B—Fe1B—C2B—C1B | 118.0 (2) | C4B—Fe1B—C7B—C8B | −45.7 (4) |
C4B—Fe1B—C2B—C1B | 80.87 (18) | C6B—Fe1B—C7B—C8B | 119.8 (3) |
C6B—Fe1B—C2B—C1B | −79.7 (2) | C5B—Fe1B—C7B—C8B | 162.1 (3) |
C5B—Fe1B—C2B—C1B | 37.01 (17) | C9B—Fe1B—C7B—C8B | 37.63 (19) |
C7B—Fe1B—C2B—C1B | −121.82 (18) | C1B—Fe1B—C7B—C6B | 76.5 (2) |
C8B—Fe1B—C2B—C1B | −163.31 (18) | C10B—Fe1B—C7B—C6B | −38.2 (2) |
C9B—Fe1B—C2B—C1B | 165.2 (3) | C2B—Fe1B—C7B—C6B | 118.5 (2) |
C1B—C2B—C3B—C4B | −0.8 (3) | C3B—Fe1B—C7B—C6B | 160.50 (19) |
Fe1B—C2B—C3B—C4B | 58.61 (19) | C4B—Fe1B—C7B—C6B | −165.5 (3) |
C1B—C2B—C3B—Fe1B | −59.37 (19) | C5B—Fe1B—C7B—C6B | 42.3 (4) |
C1B—Fe1B—C3B—C4B | −81.82 (18) | C8B—Fe1B—C7B—C6B | −119.8 (3) |
C10B—Fe1B—C3B—C4B | 42.8 (4) | C9B—Fe1B—C7B—C6B | −82.2 (2) |
C2B—Fe1B—C3B—C4B | −120.5 (2) | C8A—C9A—C10A—C6A | −0.3 (3) |
C6B—Fe1B—C3B—C4B | −163.5 (3) | Fe1A—C9A—C10A—C6A | 59.1 (2) |
C5B—Fe1B—C3B—C4B | −37.73 (17) | C8A—C9A—C10A—Fe1A | −59.4 (2) |
C7B—Fe1B—C3B—C4B | 161.48 (18) | C1A—Fe1A—C10A—C9A | −163.02 (17) |
C8B—Fe1B—C3B—C4B | 119.12 (18) | C5A—Fe1A—C10A—C9A | −120.59 (18) |
C9B—Fe1B—C3B—C4B | 77.2 (2) | C4A—Fe1A—C10A—C9A | −78.0 (2) |
C1B—Fe1B—C3B—C2B | 38.64 (17) | C6A—Fe1A—C10A—C9A | 119.5 (3) |
C10B—Fe1B—C3B—C2B | 163.2 (3) | C8A—Fe1A—C10A—C9A | 37.70 (17) |
C4B—Fe1B—C3B—C2B | 120.5 (2) | C3A—Fe1A—C10A—C9A | −42.3 (4) |
C6B—Fe1B—C3B—C2B | −43.0 (4) | C2A—Fe1A—C10A—C9A | 160.7 (3) |
C5B—Fe1B—C3B—C2B | 82.73 (18) | C7A—Fe1A—C10A—C9A | 81.62 (18) |
C7B—Fe1B—C3B—C2B | −78.1 (2) | C1A—Fe1A—C10A—C6A | 77.4 (2) |
C8B—Fe1B—C3B—C2B | −120.42 (18) | C5A—Fe1A—C10A—C6A | 119.88 (18) |
C9B—Fe1B—C3B—C2B | −162.35 (18) | C4A—Fe1A—C10A—C6A | 162.47 (18) |
C2A—C1A—C5A—C4A | 0.0 (3) | C9A—Fe1A—C10A—C6A | −119.5 (3) |
Fe1A—C1A—C5A—C4A | 59.5 (2) | C8A—Fe1A—C10A—C6A | −81.83 (19) |
I1A—C1A—C5A—C4A | −177.3 (2) | C3A—Fe1A—C10A—C6A | −161.9 (3) |
C2A—C1A—C5A—Fe1A | −59.5 (2) | C2A—Fe1A—C10A—C6A | 41.1 (4) |
I1A—C1A—C5A—Fe1A | 123.2 (2) | C7A—Fe1A—C10A—C6A | −37.91 (17) |
C1A—Fe1A—C5A—C4A | −118.9 (2) | C8B—C7B—C6B—C10B | 0.4 (3) |
C9A—Fe1A—C5A—C4A | 76.8 (2) | Fe1B—C7B—C6B—C10B | 59.3 (2) |
C10A—Fe1A—C5A—C4A | 119.02 (19) | C8B—C7B—C6B—Fe1B | −58.9 (2) |
C6A—Fe1A—C5A—C4A | 161.57 (18) | C1B—Fe1B—C6B—C7B | −121.94 (19) |
C8A—Fe1A—C5A—C4A | 42.6 (4) | C10B—Fe1B—C6B—C7B | 118.8 (3) |
C3A—Fe1A—C5A—C4A | −37.59 (18) | C2B—Fe1B—C6B—C7B | −79.4 (2) |
C2A—Fe1A—C5A—C4A | −81.39 (19) | C3B—Fe1B—C6B—C7B | −47.9 (4) |
C7A—Fe1A—C5A—C4A | −164.8 (3) | C4B—Fe1B—C6B—C7B | 164.4 (3) |
C4A—Fe1A—C5A—C1A | 118.9 (2) | C5B—Fe1B—C6B—C7B | −163.83 (18) |
C9A—Fe1A—C5A—C1A | −164.25 (17) | C8B—Fe1B—C6B—C7B | 37.37 (19) |
C10A—Fe1A—C5A—C1A | −122.07 (18) | C9B—Fe1B—C6B—C7B | 81.1 (2) |
C6A—Fe1A—C5A—C1A | −79.5 (2) | C1B—Fe1B—C6B—C10B | 119.24 (19) |
C8A—Fe1A—C5A—C1A | 161.5 (3) | C2B—Fe1B—C6B—C10B | 161.75 (19) |
C3A—Fe1A—C5A—C1A | 81.32 (18) | C3B—Fe1B—C6B—C10B | −166.8 (3) |
C2A—Fe1A—C5A—C1A | 37.51 (16) | C4B—Fe1B—C6B—C10B | 45.6 (4) |
C7A—Fe1A—C5A—C1A | −45.9 (4) | C5B—Fe1B—C6B—C10B | 77.4 (2) |
C1A—C2A—C3A—C4A | −0.3 (3) | C7B—Fe1B—C6B—C10B | −118.8 (3) |
Fe1A—C2A—C3A—C4A | −58.8 (2) | C8B—Fe1B—C6B—C10B | −81.4 (2) |
C1A—C2A—C3A—Fe1A | 58.5 (2) | C9B—Fe1B—C6B—C10B | −37.7 (2) |
C1A—Fe1A—C3A—C2A | −38.15 (17) | C8A—C7A—C6A—C10A | −1.4 (3) |
C5A—Fe1A—C3A—C2A | −82.37 (19) | Fe1A—C7A—C6A—C10A | −59.7 (2) |
C4A—Fe1A—C3A—C2A | −119.8 (3) | C8A—C7A—C6A—Fe1A | 58.3 (2) |
C9A—Fe1A—C3A—C2A | 160.56 (18) | C9A—C10A—C6A—C7A | 1.1 (3) |
C10A—Fe1A—C3A—C2A | −168.5 (3) | Fe1A—C10A—C6A—C7A | 60.2 (2) |
C6A—Fe1A—C3A—C2A | 46.6 (4) | C9A—C10A—C6A—Fe1A | −59.1 (2) |
C8A—Fe1A—C3A—C2A | 118.93 (18) | C1A—Fe1A—C6A—C7A | 119.25 (17) |
C7A—Fe1A—C3A—C2A | 77.6 (2) | C5A—Fe1A—C6A—C7A | 162.08 (17) |
C1A—Fe1A—C3A—C4A | 81.68 (19) | C4A—Fe1A—C6A—C7A | −163.2 (3) |
C5A—Fe1A—C3A—C4A | 37.46 (18) | C9A—Fe1A—C6A—C7A | −81.18 (19) |
C9A—Fe1A—C3A—C4A | −79.6 (2) | C10A—Fe1A—C6A—C7A | −118.7 (3) |
C10A—Fe1A—C3A—C4A | −48.7 (4) | C8A—Fe1A—C6A—C7A | −37.34 (17) |
C6A—Fe1A—C3A—C4A | 166.4 (3) | C3A—Fe1A—C6A—C7A | 41.9 (4) |
C8A—Fe1A—C3A—C4A | −121.25 (18) | C2A—Fe1A—C6A—C7A | 76.5 (2) |
C2A—Fe1A—C3A—C4A | 119.8 (3) | C1A—Fe1A—C6A—C10A | −122.08 (19) |
C7A—Fe1A—C3A—C4A | −162.53 (17) | C5A—Fe1A—C6A—C10A | −79.3 (2) |
C4B—C5B—C1B—C2B | 0.0 (3) | C4A—Fe1A—C6A—C10A | −44.5 (4) |
Fe1B—C5B—C1B—C2B | 59.0 (2) | C9A—Fe1A—C6A—C10A | 37.49 (19) |
C4B—C5B—C1B—Fe1B | −58.95 (19) | C8A—Fe1A—C6A—C10A | 81.3 (2) |
C4B—C5B—C1B—I1B | 176.5 (2) | C3A—Fe1A—C6A—C10A | 160.6 (3) |
Fe1B—C5B—C1B—I1B | −124.6 (2) | C2A—Fe1A—C6A—C10A | −164.82 (18) |
C3B—C2B—C1B—C5B | 0.4 (3) | C7A—Fe1A—C6A—C10A | 118.7 (3) |
Fe1B—C2B—C1B—C5B | −59.3 (2) | C7B—C6B—C10B—C9B | 0.0 (3) |
C3B—C2B—C1B—Fe1B | 59.70 (19) | Fe1B—C6B—C10B—C9B | 59.7 (2) |
C3B—C2B—C1B—I1B | −176.06 (19) | C7B—C6B—C10B—Fe1B | −59.7 (2) |
Fe1B—C2B—C1B—I1B | 124.2 (2) | C1B—Fe1B—C10B—C9B | 161.82 (19) |
C10B—Fe1B—C1B—C5B | −78.6 (2) | C2B—Fe1B—C10B—C9B | −163.7 (3) |
C2B—Fe1B—C1B—C5B | 120.6 (2) | C3B—Fe1B—C10B—C9B | 45.9 (5) |
C3B—Fe1B—C1B—C5B | 82.14 (18) | C4B—Fe1B—C10B—C9B | 78.0 (2) |
C4B—Fe1B—C1B—C5B | 38.05 (16) | C6B—Fe1B—C10B—C9B | −119.2 (3) |
C6B—Fe1B—C1B—C5B | −121.00 (18) | C5B—Fe1B—C10B—C9B | 119.7 (2) |
C7B—Fe1B—C1B—C5B | −162.59 (17) | C7B—Fe1B—C10B—C9B | −81.3 (2) |
C8B—Fe1B—C1B—C5B | 165.2 (3) | C8B—Fe1B—C10B—C9B | −37.5 (2) |
C9B—Fe1B—C1B—C5B | −46.0 (4) | C1B—Fe1B—C10B—C6B | −79.0 (2) |
C10B—Fe1B—C1B—C2B | 160.75 (18) | C2B—Fe1B—C10B—C6B | −44.5 (4) |
C3B—Fe1B—C1B—C2B | −38.47 (17) | C3B—Fe1B—C10B—C6B | 165.2 (3) |
C4B—Fe1B—C1B—C2B | −82.56 (18) | C4B—Fe1B—C10B—C6B | −162.76 (18) |
C6B—Fe1B—C1B—C2B | 118.39 (18) | C5B—Fe1B—C10B—C6B | −121.06 (19) |
C5B—Fe1B—C1B—C2B | −120.6 (2) | C7B—Fe1B—C10B—C6B | 37.93 (19) |
C7B—Fe1B—C1B—C2B | 76.8 (2) | C8B—Fe1B—C10B—C6B | 81.8 (2) |
C8B—Fe1B—C1B—C2B | 44.5 (4) | C9B—Fe1B—C10B—C6B | 119.2 (3) |
C9B—Fe1B—C1B—C2B | −166.6 (3) | C6B—C10B—C9B—C8B | −0.3 (3) |
C10B—Fe1B—C1B—I1B | 42.2 (2) | Fe1B—C10B—C9B—C8B | 59.0 (2) |
C2B—Fe1B—C1B—I1B | −118.5 (3) | C6B—C10B—C9B—Fe1B | −59.3 (2) |
C3B—Fe1B—C1B—I1B | −157.0 (2) | C1B—Fe1B—C9B—C8B | −164.2 (3) |
C4B—Fe1B—C1B—I1B | 158.9 (2) | C10B—Fe1B—C9B—C8B | −119.6 (3) |
C6B—Fe1B—C1B—I1B | −0.1 (2) | C2B—Fe1B—C9B—C8B | 42.1 (5) |
C5B—Fe1B—C1B—I1B | 120.9 (3) | C3B—Fe1B—C9B—C8B | 77.5 (2) |
C7B—Fe1B—C1B—I1B | −41.7 (2) | C4B—Fe1B—C9B—C8B | 119.56 (19) |
C8B—Fe1B—C1B—I1B | −74.0 (4) | C6B—Fe1B—C9B—C8B | −81.6 (2) |
C9B—Fe1B—C1B—I1B | 74.8 (4) | C5B—Fe1B—C9B—C8B | 162.11 (18) |
C1A—Fe1A—C8A—C9A | −167.2 (3) | C7B—Fe1B—C9B—C8B | −37.66 (19) |
C5A—Fe1A—C8A—C9A | 46.2 (4) | C1B—Fe1B—C9B—C10B | −44.6 (4) |
C4A—Fe1A—C8A—C9A | 77.8 (2) | C2B—Fe1B—C9B—C10B | 161.7 (3) |
C10A—Fe1A—C8A—C9A | −37.68 (18) | C3B—Fe1B—C9B—C10B | −162.88 (19) |
C6A—Fe1A—C8A—C9A | −81.8 (2) | C4B—Fe1B—C9B—C10B | −120.9 (2) |
C3A—Fe1A—C8A—C9A | 119.47 (19) | C6B—Fe1B—C9B—C10B | 37.95 (19) |
C2A—Fe1A—C8A—C9A | 161.33 (18) | C5B—Fe1B—C9B—C10B | −78.3 (2) |
C7A—Fe1A—C8A—C9A | −119.0 (3) | C7B—Fe1B—C9B—C10B | 81.9 (2) |
C1A—Fe1A—C8A—C7A | −48.2 (4) | C8B—Fe1B—C9B—C10B | 119.6 (3) |
C5A—Fe1A—C8A—C7A | 165.2 (3) | C10B—C9B—C8B—C7B | 0.6 (3) |
C4A—Fe1A—C8A—C7A | −163.15 (18) | Fe1B—C9B—C8B—C7B | 59.3 (2) |
C9A—Fe1A—C8A—C7A | 119.0 (3) | C10B—C9B—C8B—Fe1B | −58.7 (2) |
C10A—Fe1A—C8A—C7A | 81.36 (19) | C6B—C7B—C8B—C9B | −0.6 (3) |
C6A—Fe1A—C8A—C7A | 37.26 (18) | Fe1B—C7B—C8B—C9B | −59.3 (2) |
C3A—Fe1A—C8A—C7A | −121.49 (19) | C6B—C7B—C8B—Fe1B | 58.7 (2) |
C2A—Fe1A—C8A—C7A | −79.6 (2) | C1B—Fe1B—C8B—C9B | 162.5 (3) |
C1A—C5A—C4A—C3A | −0.2 (3) | C10B—Fe1B—C8B—C9B | 37.6 (2) |
Fe1A—C5A—C4A—C3A | 59.0 (2) | C2B—Fe1B—C8B—C9B | −164.05 (19) |
C1A—C5A—C4A—Fe1A | −59.2 (2) | C3B—Fe1B—C8B—C9B | −121.6 (2) |
C2A—C3A—C4A—C5A | 0.4 (3) | C4B—Fe1B—C8B—C9B | −79.0 (2) |
Fe1A—C3A—C4A—C5A | −58.8 (2) | C6B—Fe1B—C8B—C9B | 81.9 (2) |
C2A—C3A—C4A—Fe1A | 59.2 (2) | C5B—Fe1B—C8B—C9B | −44.0 (4) |
C1A—Fe1A—C4A—C5A | 38.13 (17) | C7B—Fe1B—C8B—C9B | 119.3 (3) |
C9A—Fe1A—C4A—C5A | −121.72 (19) | C1B—Fe1B—C8B—C7B | 43.2 (4) |
C10A—Fe1A—C4A—C5A | −79.9 (2) | C10B—Fe1B—C8B—C7B | −81.7 (2) |
C6A—Fe1A—C4A—C5A | −47.0 (4) | C2B—Fe1B—C8B—C7B | 76.6 (2) |
C8A—Fe1A—C4A—C5A | −163.50 (17) | C3B—Fe1B—C8B—C7B | 119.05 (19) |
C3A—Fe1A—C4A—C5A | 119.7 (2) | C4B—Fe1B—C8B—C7B | 161.64 (18) |
C2A—Fe1A—C4A—C5A | 82.34 (18) | C6B—Fe1B—C8B—C7B | −37.48 (19) |
C7A—Fe1A—C4A—C5A | 164.7 (3) | C5B—Fe1B—C8B—C7B | −163.4 (3) |
C1A—Fe1A—C4A—C3A | −81.61 (18) | C9B—Fe1B—C8B—C7B | −119.3 (3) |
[Fe(C5H5)(C5H4I)] | F(000) = 592 |
Mr = 311.92 | Dx = 2.240 Mg m−3 |
Monoclinic, Pc | Melting point: 319 K |
Hall symbol: P -2yc | Mo Kα radiation, λ = 0.71073 Å |
a = 6.2918 (10) Å | Cell parameters from 6026 reflections |
b = 9.7229 (15) Å | θ = 2.5–30.6° |
c = 15.146 (2) Å | µ = 4.91 mm−1 |
β = 93.437 (2)° | T = 100 K |
V = 924.9 (2) Å3 | Plate, yellow |
Z = 4 | 0.14 × 0.11 × 0.09 mm |
Bruker SMART APEXII CCD area-detector diffractometer | 3972 independent reflections |
Radiation source: fine-focus sealed tube | 3900 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
ϕ and ω scans | θmax = 27.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −8→8 |
Tmin = 0.529, Tmax = 0.638 | k = −12→12 |
8464 measured reflections | l = −19→19 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.018 | H-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 reflections | Δρmax = 0.66 e Å−3 |
217 parameters | Δρmin = −0.47 e Å−3 |
2 restraints | Absolute structure: Flack (1983), with how many Friedel pairs? |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.003 (18) |
[Fe(C5H5)(C5H4I)] | V = 924.9 (2) Å3 |
Mr = 311.92 | Z = 4 |
Monoclinic, Pc | Mo Kα radiation |
a = 6.2918 (10) Å | µ = 4.91 mm−1 |
b = 9.7229 (15) Å | T = 100 K |
c = 15.146 (2) Å | 0.14 × 0.11 × 0.09 mm |
β = 93.437 (2)° |
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 = 0.638 | Rint = 0.021 |
8464 measured reflections |
R[F2 > 2σ(F2)] = 0.018 | H-atom parameters constrained |
wR(F2) = 0.041 | Δρmax = 0.66 e Å−3 |
S = 1.01 | Δρmin = −0.47 e Å−3 |
3972 reflections | Absolute structure: Flack (1983), with how many Friedel pairs? |
217 parameters | Absolute structure parameter: 0.003 (18) |
2 restraints |
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. |
x | y | z | Uiso*/Ueq | ||
I1B | −0.21233 (2) | 0.63085 (2) | 0.609138 (14) | 0.02010 (6) | |
I1A | 0.31766 (3) | 0.89140 (2) | 0.625631 (15) | 0.02199 (6) | |
Fe1B | 0.16968 (7) | 0.45820 (5) | 0.47099 (3) | 0.01423 (10) | |
Fe1A | 0.70365 (7) | 1.03920 (4) | 0.79283 (3) | 0.01487 (10) | |
C7B | 0.0624 (6) | 0.4973 (4) | 0.3431 (2) | 0.0213 (7) | |
H7BA | −0.0765 | 0.4661 | 0.3144 | 0.026* | |
C2A | 0.4477 (6) | 1.1475 (3) | 0.7417 (2) | 0.0203 (7) | |
H2AA | 0.3049 | 1.1541 | 0.7671 | 0.024* | |
C3A | 0.6226 (6) | 1.2376 (3) | 0.7588 (2) | 0.0208 (7) | |
H3AA | 0.6258 | 1.3181 | 0.8000 | 0.025* | |
C1A | 0.5132 (5) | 1.0469 (3) | 0.6809 (2) | 0.0168 (7) | |
C1B | −0.0042 (5) | 0.4727 (3) | 0.5783 (2) | 0.0157 (6) | |
C5B | 0.2150 (5) | 0.4667 (3) | 0.6061 (2) | 0.0181 (7) | |
H5BA | 0.2976 | 0.5381 | 0.6411 | 0.022* | |
C5A | 0.7262 (5) | 1.0734 (4) | 0.6608 (2) | 0.0171 (7) | |
H5AA | 0.8127 | 1.0192 | 0.6198 | 0.020* | |
C10B | 0.3159 (7) | 0.6259 (3) | 0.4206 (2) | 0.0205 (8) | |
H10B | 0.3877 | 0.7015 | 0.4559 | 0.025* | |
C6B | 0.0977 (7) | 0.6223 (3) | 0.3905 (2) | 0.0228 (8) | |
H6BA | −0.0110 | 0.6949 | 0.4004 | 0.027* | |
C3B | 0.1263 (5) | 0.2701 (3) | 0.5273 (2) | 0.0199 (7) | |
H3BA | 0.1382 | 0.1794 | 0.4969 | 0.024* | |
C4B | 0.2959 (6) | 0.3412 (4) | 0.5737 (2) | 0.0211 (7) | |
H4BA | 0.4468 | 0.3091 | 0.5815 | 0.025* | |
C4A | 0.7931 (6) | 1.1928 (3) | 0.7094 (2) | 0.0201 (7) | |
H4AA | 0.9372 | 1.2362 | 0.7097 | 0.024* | |
C8B | 0.2558 (6) | 0.4241 (4) | 0.3446 (2) | 0.0207 (7) | |
H8BA | 0.2779 | 0.3321 | 0.3170 | 0.025* | |
C2B | −0.0617 (6) | 0.3506 (3) | 0.5293 (2) | 0.0189 (7) | |
H2BA | −0.2060 | 0.3265 | 0.5025 | 0.023* | |
C9A | 0.9558 (6) | 1.0023 (4) | 0.8810 (3) | 0.0252 (8) | |
H9AA | 1.0926 | 1.0548 | 0.8855 | 0.030* | |
C8A | 0.7722 (7) | 1.0325 (4) | 0.9266 (2) | 0.0279 (8) | |
H8AA | 0.7559 | 1.1099 | 0.9692 | 0.033* | |
C9B | 0.4139 (6) | 0.5031 (4) | 0.3928 (2) | 0.0206 (7) | |
H9BA | 0.5666 | 0.4770 | 0.4047 | 0.025* | |
C6A | 0.7010 (6) | 0.8422 (4) | 0.8401 (2) | 0.0246 (8) | |
H6AA | 0.6259 | 0.7622 | 0.8108 | 0.030* | |
C10A | 0.9120 (7) | 0.8845 (4) | 0.8271 (3) | 0.0234 (9) | |
H10A | 1.0125 | 0.8395 | 0.7873 | 0.028* | |
C7A | 0.6147 (6) | 0.9326 (4) | 0.9014 (2) | 0.0277 (8) | |
H7AA | 0.4676 | 0.9279 | 0.9229 | 0.033* |
U11 | U22 | U33 | U12 | U13 | U23 | |
I1B | 0.01841 (12) | 0.02228 (10) | 0.01979 (13) | 0.00254 (9) | 0.00260 (9) | −0.00186 (9) |
I1A | 0.02018 (13) | 0.02119 (10) | 0.02420 (14) | −0.00119 (10) | −0.00206 (9) | −0.00227 (10) |
Fe1B | 0.0161 (2) | 0.0145 (2) | 0.0120 (2) | 0.00013 (17) | 0.00101 (18) | 0.00156 (17) |
Fe1A | 0.0172 (2) | 0.0155 (2) | 0.0121 (2) | 0.00245 (18) | 0.00176 (18) | 0.00150 (17) |
C7B | 0.0235 (19) | 0.0288 (19) | 0.0114 (16) | −0.0039 (15) | −0.0014 (13) | 0.0035 (14) |
C2A | 0.0241 (18) | 0.0194 (17) | 0.0178 (17) | 0.0096 (14) | 0.0039 (14) | 0.0042 (13) |
C3A | 0.0319 (19) | 0.0142 (16) | 0.0161 (16) | 0.0063 (14) | 0.0001 (14) | 0.0018 (13) |
C1A | 0.0200 (17) | 0.0164 (16) | 0.0137 (16) | 0.0005 (13) | −0.0011 (13) | 0.0016 (12) |
C1B | 0.0148 (16) | 0.0208 (16) | 0.0117 (15) | 0.0005 (12) | 0.0018 (12) | 0.0022 (12) |
C5B | 0.0161 (16) | 0.0250 (18) | 0.0130 (16) | −0.0013 (13) | −0.0023 (13) | 0.0021 (13) |
C5A | 0.0203 (18) | 0.0210 (17) | 0.0100 (15) | 0.0010 (14) | 0.0016 (13) | 0.0005 (13) |
C10B | 0.028 (2) | 0.0171 (17) | 0.0169 (18) | −0.0064 (14) | 0.0036 (16) | 0.0055 (13) |
C6B | 0.032 (2) | 0.0204 (17) | 0.0163 (18) | 0.0052 (15) | 0.0012 (16) | 0.0064 (14) |
C3B | 0.031 (2) | 0.0142 (16) | 0.0150 (16) | 0.0007 (14) | 0.0048 (14) | 0.0032 (13) |
C4B | 0.0211 (19) | 0.0232 (18) | 0.0188 (17) | 0.0047 (14) | −0.0010 (14) | 0.0046 (14) |
C4A | 0.0272 (19) | 0.0181 (17) | 0.0148 (17) | −0.0012 (14) | −0.0020 (14) | 0.0042 (13) |
C8B | 0.029 (2) | 0.0210 (18) | 0.0135 (16) | 0.0010 (15) | 0.0075 (14) | 0.0005 (14) |
C2B | 0.0243 (18) | 0.0168 (16) | 0.0160 (16) | −0.0050 (13) | 0.0041 (14) | 0.0025 (13) |
C9A | 0.0219 (19) | 0.0289 (19) | 0.0235 (19) | −0.0006 (16) | −0.0100 (15) | 0.0076 (16) |
C8A | 0.046 (2) | 0.0239 (19) | 0.0130 (17) | 0.0046 (17) | −0.0036 (16) | 0.0041 (14) |
C9B | 0.0187 (17) | 0.0252 (19) | 0.0184 (17) | −0.0026 (14) | 0.0049 (14) | 0.0055 (14) |
C6A | 0.032 (2) | 0.0179 (17) | 0.0230 (19) | −0.0008 (15) | −0.0047 (16) | 0.0076 (14) |
C10A | 0.025 (2) | 0.0245 (19) | 0.021 (2) | 0.0103 (14) | 0.0025 (17) | 0.0062 (14) |
C7A | 0.032 (2) | 0.032 (2) | 0.0193 (18) | 0.0023 (17) | 0.0038 (16) | 0.0129 (16) |
I1B—C1B | 2.091 (3) | C1A—C5A | 1.415 (5) |
I1A—C1A | 2.092 (3) | C1B—C5B | 1.419 (4) |
Fe1B—C1B | 2.018 (3) | C1B—C2B | 1.434 (4) |
Fe1B—C2B | 2.037 (3) | C5B—C4B | 1.420 (5) |
Fe1B—C9B | 2.042 (3) | C5B—H5BA | 1.0000 |
Fe1B—C6B | 2.042 (3) | C5A—C4A | 1.425 (5) |
Fe1B—C10B | 2.042 (3) | C5A—H5AA | 1.0000 |
Fe1B—C3B | 2.043 (3) | C10B—C9B | 1.420 (5) |
Fe1B—C8B | 2.047 (3) | C10B—C6B | 1.421 (5) |
Fe1B—C4B | 2.048 (4) | C10B—H10B | 1.0000 |
Fe1B—C7B | 2.048 (3) | C6B—H6BA | 1.0000 |
Fe1B—C5B | 2.050 (3) | C3B—C2B | 1.420 (5) |
Fe1A—C1A | 2.018 (3) | C3B—C4B | 1.422 (5) |
Fe1A—C2A | 2.038 (3) | C3B—H3BA | 1.0000 |
Fe1A—C5A | 2.041 (3) | C4B—H4BA | 1.0000 |
Fe1A—C10A | 2.042 (4) | C4A—H4AA | 1.0000 |
Fe1A—C9A | 2.043 (4) | C8B—C9B | 1.423 (5) |
Fe1A—C6A | 2.045 (4) | C8B—H8BA | 1.0000 |
Fe1A—C8A | 2.047 (4) | C2B—H2BA | 1.0000 |
Fe1A—C7A | 2.050 (4) | C9A—C8A | 1.412 (6) |
Fe1A—C3A | 2.053 (3) | C9A—C10A | 1.424 (5) |
Fe1A—C4A | 2.056 (3) | C9A—H9AA | 1.0000 |
C7B—C8B | 1.409 (5) | C8A—C7A | 1.423 (5) |
C7B—C6B | 1.422 (5) | C8A—H8AA | 1.0000 |
C7B—H7BA | 1.0000 | C9B—H9BA | 1.0000 |
C2A—C3A | 1.418 (5) | C6A—C7A | 1.411 (6) |
C2A—C1A | 1.422 (4) | C6A—C10A | 1.415 (6) |
C2A—H2AA | 1.0000 | C6A—H6AA | 1.0000 |
C3A—C4A | 1.413 (5) | C10A—H10A | 1.0000 |
C3A—H3AA | 1.0000 | C7A—H7AA | 1.0000 |
C1B—Fe1B—C2B | 41.41 (13) | C4A—C3A—H3AA | 125.7 |
C1B—Fe1B—C9B | 156.23 (14) | C2A—C3A—H3AA | 125.7 |
C2B—Fe1B—C9B | 160.63 (14) | Fe1A—C3A—H3AA | 125.7 |
C1B—Fe1B—C6B | 108.35 (14) | C5A—C1A—C2A | 109.2 (3) |
C2B—Fe1B—C6B | 121.44 (16) | C5A—C1A—Fe1A | 70.46 (19) |
C9B—Fe1B—C6B | 68.56 (15) | C2A—C1A—Fe1A | 70.22 (19) |
C1B—Fe1B—C10B | 121.55 (14) | C5A—C1A—I1A | 126.0 (2) |
C2B—Fe1B—C10B | 157.17 (15) | C2A—C1A—I1A | 124.7 (3) |
C9B—Fe1B—C10B | 40.68 (14) | Fe1A—C1A—I1A | 127.91 (16) |
C6B—Fe1B—C10B | 40.70 (15) | C5B—C1B—C2B | 109.3 (3) |
C1B—Fe1B—C3B | 68.52 (13) | C5B—C1B—Fe1B | 70.82 (19) |
C2B—Fe1B—C3B | 40.75 (13) | C2B—C1B—Fe1B | 70.01 (19) |
C9B—Fe1B—C3B | 123.86 (14) | C5B—C1B—I1B | 125.1 (2) |
C6B—Fe1B—C3B | 156.65 (15) | C2B—C1B—I1B | 125.6 (2) |
C10B—Fe1B—C3B | 160.92 (15) | Fe1B—C1B—I1B | 127.47 (16) |
C1B—Fe1B—C8B | 161.98 (14) | C1B—C5B—C4B | 107.1 (3) |
C2B—Fe1B—C8B | 123.96 (14) | C1B—C5B—Fe1B | 68.36 (18) |
C9B—Fe1B—C8B | 40.73 (14) | C4B—C5B—Fe1B | 69.6 (2) |
C6B—Fe1B—C8B | 68.30 (15) | C1B—C5B—H5BA | 126.4 |
C10B—Fe1B—C8B | 68.28 (15) | C4B—C5B—H5BA | 126.4 |
C3B—Fe1B—C8B | 107.12 (14) | Fe1B—C5B—H5BA | 126.4 |
C1B—Fe1B—C4B | 68.36 (13) | C1A—C5A—C4A | 106.9 (3) |
C2B—Fe1B—C4B | 68.90 (14) | C1A—C5A—Fe1A | 68.73 (18) |
C9B—Fe1B—C4B | 106.74 (14) | C4A—C5A—Fe1A | 70.22 (19) |
C6B—Fe1B—C4B | 161.64 (15) | C1A—C5A—H5AA | 126.5 |
C10B—Fe1B—C4B | 124.34 (16) | C4A—C5A—H5AA | 126.5 |
C3B—Fe1B—C4B | 40.67 (14) | Fe1A—C5A—H5AA | 126.5 |
C8B—Fe1B—C4B | 120.51 (14) | C9B—C10B—C6B | 108.2 (3) |
C1B—Fe1B—C7B | 125.79 (14) | C9B—C10B—Fe1B | 69.65 (19) |
C2B—Fe1B—C7B | 107.59 (14) | C6B—C10B—Fe1B | 69.6 (2) |
C9B—Fe1B—C7B | 68.21 (15) | C9B—C10B—H10B | 125.9 |
C6B—Fe1B—C7B | 40.69 (14) | C6B—C10B—H10B | 125.9 |
C10B—Fe1B—C7B | 68.21 (15) | Fe1B—C10B—H10B | 125.9 |
C3B—Fe1B—C7B | 121.07 (14) | C10B—C6B—C7B | 107.6 (3) |
C8B—Fe1B—C7B | 40.24 (14) | C10B—C6B—Fe1B | 69.65 (19) |
C4B—Fe1B—C7B | 155.79 (15) | C7B—C6B—Fe1B | 69.87 (19) |
C1B—Fe1B—C5B | 40.83 (13) | C10B—C6B—H6BA | 126.2 |
C2B—Fe1B—C5B | 69.39 (13) | C7B—C6B—H6BA | 126.2 |
C9B—Fe1B—C5B | 120.36 (14) | Fe1B—C6B—H6BA | 126.2 |
C6B—Fe1B—C5B | 125.23 (14) | C2B—C3B—C4B | 108.8 (3) |
C10B—Fe1B—C5B | 107.56 (14) | C2B—C3B—Fe1B | 69.41 (19) |
C3B—Fe1B—C5B | 68.51 (13) | C4B—C3B—Fe1B | 69.87 (19) |
C8B—Fe1B—C5B | 155.58 (14) | C2B—C3B—H3BA | 125.6 |
C4B—Fe1B—C5B | 40.54 (14) | C4B—C3B—H3BA | 125.6 |
C7B—Fe1B—C5B | 162.64 (14) | Fe1B—C3B—H3BA | 125.6 |
C1A—Fe1A—C2A | 41.04 (13) | C5B—C4B—C3B | 108.3 (3) |
C1A—Fe1A—C5A | 40.81 (13) | C5B—C4B—Fe1B | 69.81 (19) |
C2A—Fe1A—C5A | 69.11 (13) | C3B—C4B—Fe1B | 69.46 (19) |
C1A—Fe1A—C10A | 125.49 (15) | C5B—C4B—H4BA | 125.8 |
C2A—Fe1A—C10A | 163.34 (16) | C3B—C4B—H4BA | 125.8 |
C5A—Fe1A—C10A | 106.72 (14) | Fe1B—C4B—H4BA | 125.8 |
C1A—Fe1A—C9A | 162.58 (15) | C3A—C4A—C5A | 108.4 (3) |
C2A—Fe1A—C9A | 154.70 (15) | C3A—C4A—Fe1A | 69.78 (19) |
C5A—Fe1A—C9A | 124.89 (15) | C5A—C4A—Fe1A | 69.07 (18) |
C10A—Fe1A—C9A | 40.80 (16) | C3A—C4A—H4AA | 125.8 |
C1A—Fe1A—C6A | 108.17 (14) | C5A—C4A—H4AA | 125.8 |
C2A—Fe1A—C6A | 126.44 (16) | Fe1A—C4A—H4AA | 125.8 |
C5A—Fe1A—C6A | 119.86 (14) | C7B—C8B—C9B | 108.2 (3) |
C10A—Fe1A—C6A | 40.51 (16) | C7B—C8B—Fe1B | 69.9 (2) |
C9A—Fe1A—C6A | 68.24 (15) | C9B—C8B—Fe1B | 69.4 (2) |
C1A—Fe1A—C8A | 155.79 (15) | C7B—C8B—H8BA | 125.9 |
C2A—Fe1A—C8A | 120.48 (15) | C9B—C8B—H8BA | 125.9 |
C5A—Fe1A—C8A | 162.23 (15) | Fe1B—C8B—H8BA | 125.9 |
C10A—Fe1A—C8A | 68.36 (15) | C3B—C2B—C1B | 106.4 (3) |
C9A—Fe1A—C8A | 40.40 (16) | C3B—C2B—Fe1B | 69.84 (19) |
C6A—Fe1A—C8A | 68.26 (15) | C1B—C2B—Fe1B | 68.58 (18) |
C1A—Fe1A—C7A | 121.06 (15) | C3B—C2B—H2BA | 126.8 |
C2A—Fe1A—C7A | 108.58 (15) | C1B—C2B—H2BA | 126.8 |
C5A—Fe1A—C7A | 155.07 (15) | Fe1B—C2B—H2BA | 126.8 |
C10A—Fe1A—C7A | 68.01 (15) | C8A—C9A—C10A | 108.2 (3) |
C9A—Fe1A—C7A | 68.02 (16) | C8A—C9A—Fe1A | 70.0 (2) |
C6A—Fe1A—C7A | 40.30 (16) | C10A—C9A—Fe1A | 69.6 (2) |
C8A—Fe1A—C7A | 40.66 (15) | C8A—C9A—H9AA | 125.9 |
C1A—Fe1A—C3A | 68.17 (13) | C10A—C9A—H9AA | 125.9 |
C2A—Fe1A—C3A | 40.57 (14) | Fe1A—C9A—H9AA | 125.9 |
C5A—Fe1A—C3A | 68.40 (14) | C9A—C8A—C7A | 107.7 (3) |
C10A—Fe1A—C3A | 154.43 (16) | C9A—C8A—Fe1A | 69.6 (2) |
C9A—Fe1A—C3A | 120.03 (14) | C7A—C8A—Fe1A | 69.8 (2) |
C6A—Fe1A—C3A | 163.87 (15) | C9A—C8A—H8AA | 126.2 |
C8A—Fe1A—C3A | 108.22 (14) | C7A—C8A—H8AA | 126.2 |
C7A—Fe1A—C3A | 126.93 (15) | Fe1A—C8A—H8AA | 126.2 |
C1A—Fe1A—C4A | 68.12 (13) | C10B—C9B—C8B | 107.7 (3) |
C2A—Fe1A—C4A | 68.31 (14) | C10B—C9B—Fe1B | 69.7 (2) |
C5A—Fe1A—C4A | 40.71 (13) | C8B—C9B—Fe1B | 69.84 (19) |
C10A—Fe1A—C4A | 119.74 (15) | C10B—C9B—H9BA | 126.1 |
C9A—Fe1A—C4A | 107.37 (15) | C8B—C9B—H9BA | 126.1 |
C6A—Fe1A—C4A | 154.62 (15) | Fe1B—C9B—H9BA | 126.1 |
C8A—Fe1A—C4A | 125.60 (15) | C7A—C6A—C10A | 108.2 (3) |
C7A—Fe1A—C4A | 163.35 (15) | C7A—C6A—Fe1A | 70.0 (2) |
C3A—Fe1A—C4A | 40.21 (13) | C10A—C6A—Fe1A | 69.6 (2) |
C8B—C7B—C6B | 108.4 (3) | C7A—C6A—H6AA | 125.9 |
C8B—C7B—Fe1B | 69.8 (2) | C10A—C6A—H6AA | 125.9 |
C6B—C7B—Fe1B | 69.4 (2) | Fe1A—C6A—H6AA | 125.9 |
C8B—C7B—H7BA | 125.8 | C6A—C10A—C9A | 107.8 (3) |
C6B—C7B—H7BA | 125.8 | C6A—C10A—Fe1A | 69.9 (2) |
Fe1B—C7B—H7BA | 125.8 | C9A—C10A—Fe1A | 69.6 (2) |
C3A—C2A—C1A | 106.9 (3) | C6A—C10A—H10A | 126.1 |
C3A—C2A—Fe1A | 70.3 (2) | C9A—C10A—H10A | 126.1 |
C1A—C2A—Fe1A | 68.74 (18) | Fe1A—C10A—H10A | 126.1 |
C3A—C2A—H2AA | 126.5 | C6A—C7A—C8A | 108.2 (4) |
C1A—C2A—H2AA | 126.5 | C6A—C7A—Fe1A | 69.7 (2) |
Fe1A—C2A—H2AA | 126.5 | C8A—C7A—Fe1A | 69.6 (2) |
C4A—C3A—C2A | 108.6 (3) | C6A—C7A—H7AA | 125.9 |
C4A—C3A—Fe1A | 70.00 (19) | C8A—C7A—H7AA | 125.9 |
C2A—C3A—Fe1A | 69.13 (19) | Fe1A—C7A—H7AA | 125.9 |
C1B—Fe1B—C7B—C8B | −164.3 (2) | Fe1B—C5B—C4B—C3B | −58.9 (2) |
C2B—Fe1B—C7B—C8B | −122.2 (2) | C1B—C5B—C4B—Fe1B | 58.3 (2) |
C9B—Fe1B—C7B—C8B | 37.7 (2) | C2B—C3B—C4B—C5B | 0.5 (4) |
C6B—Fe1B—C7B—C8B | 119.8 (3) | Fe1B—C3B—C4B—C5B | 59.2 (2) |
C10B—Fe1B—C7B—C8B | 81.7 (2) | C2B—C3B—C4B—Fe1B | −58.6 (2) |
C3B—Fe1B—C7B—C8B | −79.6 (2) | C1B—Fe1B—C4B—C5B | −37.9 (2) |
C4B—Fe1B—C7B—C8B | −44.6 (5) | C2B—Fe1B—C4B—C5B | −82.6 (2) |
C5B—Fe1B—C7B—C8B | 160.8 (4) | C9B—Fe1B—C4B—C5B | 117.4 (2) |
C1B—Fe1B—C7B—C6B | 75.9 (3) | C6B—Fe1B—C4B—C5B | 45.2 (5) |
C2B—Fe1B—C7B—C6B | 118.1 (2) | C10B—Fe1B—C4B—C5B | 76.3 (2) |
C9B—Fe1B—C7B—C6B | −82.0 (2) | C3B—Fe1B—C4B—C5B | −119.7 (3) |
C10B—Fe1B—C7B—C6B | −38.1 (2) | C8B—Fe1B—C4B—C5B | 159.6 (2) |
C3B—Fe1B—C7B—C6B | 160.6 (2) | C7B—Fe1B—C4B—C5B | −168.6 (3) |
C8B—Fe1B—C7B—C6B | −119.8 (3) | C1B—Fe1B—C4B—C3B | 81.8 (2) |
C4B—Fe1B—C7B—C6B | −164.4 (3) | C2B—Fe1B—C4B—C3B | 37.17 (19) |
C5B—Fe1B—C7B—C6B | 41.0 (6) | C9B—Fe1B—C4B—C3B | −122.9 (2) |
C1A—Fe1A—C2A—C3A | −118.1 (3) | C6B—Fe1B—C4B—C3B | 164.9 (4) |
C5A—Fe1A—C2A—C3A | −80.8 (2) | C10B—Fe1B—C4B—C3B | −164.0 (2) |
C10A—Fe1A—C2A—C3A | −159.2 (5) | C8B—Fe1B—C4B—C3B | −80.7 (2) |
C9A—Fe1A—C2A—C3A | 47.9 (4) | C7B—Fe1B—C4B—C3B | −48.9 (4) |
C6A—Fe1A—C2A—C3A | 166.8 (2) | C5B—Fe1B—C4B—C3B | 119.7 (3) |
C8A—Fe1A—C2A—C3A | 82.6 (2) | C2A—C3A—C4A—C5A | −0.1 (4) |
C7A—Fe1A—C2A—C3A | 125.6 (2) | Fe1A—C3A—C4A—C5A | 58.4 (2) |
C4A—Fe1A—C2A—C3A | −37.0 (2) | C2A—C3A—C4A—Fe1A | −58.5 (2) |
C5A—Fe1A—C2A—C1A | 37.3 (2) | C1A—C5A—C4A—C3A | 0.3 (4) |
C10A—Fe1A—C2A—C1A | −41.1 (6) | Fe1A—C5A—C4A—C3A | −58.9 (2) |
C9A—Fe1A—C2A—C1A | 166.0 (3) | C1A—C5A—C4A—Fe1A | 59.2 (2) |
C6A—Fe1A—C2A—C1A | −75.1 (2) | C1A—Fe1A—C4A—C3A | 81.6 (2) |
C8A—Fe1A—C2A—C1A | −159.3 (2) | C2A—Fe1A—C4A—C3A | 37.3 (2) |
C7A—Fe1A—C2A—C1A | −116.3 (2) | C5A—Fe1A—C4A—C3A | 120.0 (3) |
C3A—Fe1A—C2A—C1A | 118.1 (3) | C10A—Fe1A—C4A—C3A | −159.0 (2) |
C4A—Fe1A—C2A—C1A | 81.1 (2) | C9A—Fe1A—C4A—C3A | −116.2 (2) |
C1A—C2A—C3A—C4A | −0.2 (4) | C6A—Fe1A—C4A—C3A | 168.0 (3) |
Fe1A—C2A—C3A—C4A | 59.1 (2) | C8A—Fe1A—C4A—C3A | −75.5 (3) |
C1A—C2A—C3A—Fe1A | −59.2 (2) | C7A—Fe1A—C4A—C3A | −45.0 (6) |
C1A—Fe1A—C3A—C4A | −81.5 (2) | C1A—Fe1A—C4A—C5A | −38.4 (2) |
C2A—Fe1A—C3A—C4A | −120.1 (3) | C2A—Fe1A—C4A—C5A | −82.8 (2) |
C5A—Fe1A—C3A—C4A | −37.4 (2) | C10A—Fe1A—C4A—C5A | 81.0 (2) |
C10A—Fe1A—C3A—C4A | 46.3 (4) | C9A—Fe1A—C4A—C5A | 123.7 (2) |
C9A—Fe1A—C3A—C4A | 81.4 (2) | C6A—Fe1A—C4A—C5A | 48.0 (4) |
C6A—Fe1A—C3A—C4A | −161.4 (5) | C8A—Fe1A—C4A—C5A | 164.5 (2) |
C8A—Fe1A—C3A—C4A | 124.0 (2) | C7A—Fe1A—C4A—C5A | −165.1 (5) |
C7A—Fe1A—C3A—C4A | 165.3 (2) | C3A—Fe1A—C4A—C5A | −120.0 (3) |
C1A—Fe1A—C3A—C2A | 38.60 (19) | C6B—C7B—C8B—C9B | −0.2 (4) |
C5A—Fe1A—C3A—C2A | 82.7 (2) | Fe1B—C7B—C8B—C9B | −59.1 (2) |
C10A—Fe1A—C3A—C2A | 166.3 (3) | C6B—C7B—C8B—Fe1B | 58.9 (2) |
C9A—Fe1A—C3A—C2A | −158.5 (2) | C1B—Fe1B—C8B—C7B | 45.1 (5) |
C6A—Fe1A—C3A—C2A | −41.3 (6) | C2B—Fe1B—C8B—C7B | 76.6 (3) |
C8A—Fe1A—C3A—C2A | −115.9 (2) | C9B—Fe1B—C8B—C7B | −119.4 (3) |
C7A—Fe1A—C3A—C2A | −74.6 (3) | C6B—Fe1B—C8B—C7B | −37.5 (2) |
C4A—Fe1A—C3A—C2A | 120.1 (3) | C10B—Fe1B—C8B—C7B | −81.5 (2) |
C3A—C2A—C1A—C5A | 0.4 (4) | C3B—Fe1B—C8B—C7B | 118.2 (2) |
Fe1A—C2A—C1A—C5A | −59.9 (2) | C4B—Fe1B—C8B—C7B | 160.5 (2) |
C3A—C2A—C1A—Fe1A | 60.2 (2) | C5B—Fe1B—C8B—C7B | −166.2 (3) |
C3A—C2A—C1A—I1A | −176.7 (2) | C1B—Fe1B—C8B—C9B | 164.5 (4) |
Fe1A—C2A—C1A—I1A | 123.0 (2) | C2B—Fe1B—C8B—C9B | −164.0 (2) |
C2A—Fe1A—C1A—C5A | 119.9 (3) | C6B—Fe1B—C8B—C9B | 81.9 (2) |
C10A—Fe1A—C1A—C5A | −73.4 (2) | C10B—Fe1B—C8B—C9B | 37.9 (2) |
C9A—Fe1A—C1A—C5A | −39.9 (5) | C3B—Fe1B—C8B—C9B | −122.4 (2) |
C6A—Fe1A—C1A—C5A | −114.9 (2) | C4B—Fe1B—C8B—C9B | −80.1 (2) |
C8A—Fe1A—C1A—C5A | 167.8 (3) | C7B—Fe1B—C8B—C9B | 119.4 (3) |
C7A—Fe1A—C1A—C5A | −157.3 (2) | C5B—Fe1B—C8B—C9B | −46.8 (4) |
C3A—Fe1A—C1A—C5A | 81.8 (2) | C4B—C3B—C2B—C1B | −0.1 (4) |
C4A—Fe1A—C1A—C5A | 38.3 (2) | Fe1B—C3B—C2B—C1B | −59.1 (2) |
C5A—Fe1A—C1A—C2A | −119.9 (3) | C4B—C3B—C2B—Fe1B | 58.9 (2) |
C10A—Fe1A—C1A—C2A | 166.6 (2) | C5B—C1B—C2B—C3B | −0.3 (4) |
C9A—Fe1A—C1A—C2A | −159.8 (4) | Fe1B—C1B—C2B—C3B | 59.9 (2) |
C6A—Fe1A—C1A—C2A | 125.1 (2) | I1B—C1B—C2B—C3B | −177.7 (2) |
C8A—Fe1A—C1A—C2A | 47.9 (4) | C5B—C1B—C2B—Fe1B | −60.2 (2) |
C7A—Fe1A—C1A—C2A | 82.8 (2) | I1B—C1B—C2B—Fe1B | 122.4 (2) |
C3A—Fe1A—C1A—C2A | −38.2 (2) | C1B—Fe1B—C2B—C3B | −117.9 (3) |
C4A—Fe1A—C1A—C2A | −81.6 (2) | C9B—Fe1B—C2B—C3B | 43.3 (5) |
C2A—Fe1A—C1A—I1A | −119.2 (3) | C6B—Fe1B—C2B—C3B | 159.9 (2) |
C5A—Fe1A—C1A—I1A | 120.9 (3) | C10B—Fe1B—C2B—C3B | −167.0 (3) |
C10A—Fe1A—C1A—I1A | 47.4 (3) | C8B—Fe1B—C2B—C3B | 76.2 (2) |
C9A—Fe1A—C1A—I1A | 81.0 (5) | C4B—Fe1B—C2B—C3B | −37.1 (2) |
C6A—Fe1A—C1A—I1A | 5.9 (3) | C7B—Fe1B—C2B—C3B | 117.5 (2) |
C8A—Fe1A—C1A—I1A | −71.3 (4) | C5B—Fe1B—C2B—C3B | −80.6 (2) |
C7A—Fe1A—C1A—I1A | −36.4 (3) | C9B—Fe1B—C2B—C1B | 161.2 (4) |
C3A—Fe1A—C1A—I1A | −157.3 (3) | C6B—Fe1B—C2B—C1B | −82.2 (2) |
C4A—Fe1A—C1A—I1A | 159.2 (2) | C10B—Fe1B—C2B—C1B | −49.1 (5) |
C2B—Fe1B—C1B—C5B | 119.9 (3) | C3B—Fe1B—C2B—C1B | 117.9 (3) |
C9B—Fe1B—C1B—C5B | −44.7 (4) | C8B—Fe1B—C2B—C1B | −165.86 (19) |
C6B—Fe1B—C1B—C5B | −123.1 (2) | C4B—Fe1B—C2B—C1B | 80.8 (2) |
C10B—Fe1B—C1B—C5B | −80.3 (2) | C7B—Fe1B—C2B—C1B | −124.6 (2) |
C3B—Fe1B—C1B—C5B | 81.6 (2) | C5B—Fe1B—C2B—C1B | 37.28 (19) |
C8B—Fe1B—C1B—C5B | 160.8 (4) | C1A—Fe1A—C9A—C8A | −162.9 (4) |
C4B—Fe1B—C1B—C5B | 37.7 (2) | C2A—Fe1A—C9A—C8A | 49.1 (4) |
C7B—Fe1B—C1B—C5B | −164.9 (2) | C5A—Fe1A—C9A—C8A | 166.4 (2) |
C9B—Fe1B—C1B—C2B | −164.6 (3) | C10A—Fe1A—C9A—C8A | −119.4 (3) |
C6B—Fe1B—C1B—C2B | 117.1 (2) | C6A—Fe1A—C9A—C8A | −81.6 (2) |
C10B—Fe1B—C1B—C2B | 159.9 (2) | C7A—Fe1A—C9A—C8A | −38.0 (2) |
C3B—Fe1B—C1B—C2B | −38.3 (2) | C3A—Fe1A—C9A—C8A | 83.0 (2) |
C8B—Fe1B—C1B—C2B | 40.9 (5) | C4A—Fe1A—C9A—C8A | 125.0 (2) |
C4B—Fe1B—C1B—C2B | −82.2 (2) | C1A—Fe1A—C9A—C10A | −43.6 (6) |
C7B—Fe1B—C1B—C2B | 75.3 (2) | C2A—Fe1A—C9A—C10A | 168.5 (3) |
C5B—Fe1B—C1B—C2B | −119.9 (3) | C5A—Fe1A—C9A—C10A | −74.3 (3) |
C2B—Fe1B—C1B—I1B | −120.1 (3) | C6A—Fe1A—C9A—C10A | 37.8 (2) |
C9B—Fe1B—C1B—I1B | 75.2 (4) | C8A—Fe1A—C9A—C10A | 119.4 (3) |
C6B—Fe1B—C1B—I1B | −3.1 (2) | C7A—Fe1A—C9A—C10A | 81.3 (2) |
C10B—Fe1B—C1B—I1B | 39.7 (3) | C3A—Fe1A—C9A—C10A | −157.6 (2) |
C3B—Fe1B—C1B—I1B | −158.4 (2) | C4A—Fe1A—C9A—C10A | −115.7 (2) |
C8B—Fe1B—C1B—I1B | −79.2 (5) | C10A—C9A—C8A—C7A | 0.4 (4) |
C4B—Fe1B—C1B—I1B | 157.7 (2) | Fe1A—C9A—C8A—C7A | 59.6 (2) |
C7B—Fe1B—C1B—I1B | −44.9 (3) | C10A—C9A—C8A—Fe1A | −59.3 (3) |
C5B—Fe1B—C1B—I1B | 120.0 (3) | C1A—Fe1A—C8A—C9A | 167.6 (3) |
C2B—C1B—C5B—C4B | 0.6 (4) | C2A—Fe1A—C8A—C9A | −158.0 (2) |
Fe1B—C1B—C5B—C4B | −59.1 (2) | C5A—Fe1A—C8A—C9A | −39.3 (6) |
I1B—C1B—C5B—C4B | 178.1 (2) | C10A—Fe1A—C8A—C9A | 37.8 (2) |
C2B—C1B—C5B—Fe1B | 59.7 (2) | C6A—Fe1A—C8A—C9A | 81.5 (2) |
I1B—C1B—C5B—Fe1B | −122.9 (2) | C7A—Fe1A—C8A—C9A | 118.8 (3) |
C2B—Fe1B—C5B—C1B | −37.79 (19) | C3A—Fe1A—C8A—C9A | −115.2 (2) |
C9B—Fe1B—C5B—C1B | 160.81 (19) | C4A—Fe1A—C8A—C9A | −74.1 (3) |
C6B—Fe1B—C5B—C1B | 76.8 (2) | C1A—Fe1A—C8A—C7A | 48.8 (4) |
C10B—Fe1B—C5B—C1B | 118.2 (2) | C2A—Fe1A—C8A—C7A | 83.2 (3) |
C3B—Fe1B—C5B—C1B | −81.6 (2) | C5A—Fe1A—C8A—C7A | −158.1 (4) |
C8B—Fe1B—C5B—C1B | −165.8 (3) | C10A—Fe1A—C8A—C7A | −81.0 (2) |
C4B—Fe1B—C5B—C1B | −119.0 (3) | C9A—Fe1A—C8A—C7A | −118.8 (3) |
C7B—Fe1B—C5B—C1B | 45.3 (5) | C6A—Fe1A—C8A—C7A | −37.3 (2) |
C1B—Fe1B—C5B—C4B | 119.0 (3) | C3A—Fe1A—C8A—C7A | 126.0 (2) |
C2B—Fe1B—C5B—C4B | 81.3 (2) | C4A—Fe1A—C8A—C7A | 167.1 (2) |
C9B—Fe1B—C5B—C4B | −80.1 (2) | C6B—C10B—C9B—C8B | 0.6 (4) |
C6B—Fe1B—C5B—C4B | −164.1 (2) | Fe1B—C10B—C9B—C8B | 59.7 (2) |
C10B—Fe1B—C5B—C4B | −122.7 (2) | C6B—C10B—C9B—Fe1B | −59.2 (2) |
C3B—Fe1B—C5B—C4B | 37.5 (2) | C7B—C8B—C9B—C10B | −0.2 (4) |
C8B—Fe1B—C5B—C4B | −46.7 (4) | Fe1B—C8B—C9B—C10B | −59.6 (2) |
C7B—Fe1B—C5B—C4B | 164.3 (4) | C7B—C8B—C9B—Fe1B | 59.4 (2) |
C2A—C1A—C5A—C4A | −0.4 (4) | C1B—Fe1B—C9B—C10B | −49.4 (4) |
Fe1A—C1A—C5A—C4A | −60.1 (2) | C2B—Fe1B—C9B—C10B | 162.5 (4) |
I1A—C1A—C5A—C4A | 176.6 (2) | C6B—Fe1B—C9B—C10B | 37.6 (2) |
C2A—C1A—C5A—Fe1A | 59.7 (2) | C3B—Fe1B—C9B—C10B | −164.9 (2) |
I1A—C1A—C5A—Fe1A | −123.2 (2) | C8B—Fe1B—C9B—C10B | 118.8 (3) |
C2A—Fe1A—C5A—C1A | −37.5 (2) | C4B—Fe1B—C9B—C10B | −123.6 (2) |
C10A—Fe1A—C5A—C1A | 125.4 (2) | C7B—Fe1B—C9B—C10B | 81.5 (2) |
C9A—Fe1A—C5A—C1A | 166.48 (19) | C5B—Fe1B—C9B—C10B | −81.7 (2) |
C6A—Fe1A—C5A—C1A | 83.4 (2) | C1B—Fe1B—C9B—C8B | −168.2 (3) |
C8A—Fe1A—C5A—C1A | −163.5 (4) | C2B—Fe1B—C9B—C8B | 43.7 (5) |
C7A—Fe1A—C5A—C1A | 51.8 (4) | C6B—Fe1B—C9B—C8B | −81.2 (2) |
C3A—Fe1A—C5A—C1A | −81.2 (2) | C10B—Fe1B—C9B—C8B | −118.8 (3) |
C4A—Fe1A—C5A—C1A | −118.1 (3) | C3B—Fe1B—C9B—C8B | 76.4 (2) |
C1A—Fe1A—C5A—C4A | 118.1 (3) | C4B—Fe1B—C9B—C8B | 117.6 (2) |
C2A—Fe1A—C5A—C4A | 80.6 (2) | C7B—Fe1B—C9B—C8B | −37.3 (2) |
C10A—Fe1A—C5A—C4A | −116.4 (2) | C5B—Fe1B—C9B—C8B | 159.6 (2) |
C9A—Fe1A—C5A—C4A | −75.4 (2) | C1A—Fe1A—C6A—C7A | −116.9 (2) |
C6A—Fe1A—C5A—C4A | −158.5 (2) | C2A—Fe1A—C6A—C7A | −75.0 (3) |
C8A—Fe1A—C5A—C4A | −45.4 (5) | C5A—Fe1A—C6A—C7A | −160.0 (2) |
C7A—Fe1A—C5A—C4A | 169.9 (3) | C10A—Fe1A—C6A—C7A | 119.3 (3) |
C3A—Fe1A—C5A—C4A | 37.0 (2) | C9A—Fe1A—C6A—C7A | 81.2 (3) |
C1B—Fe1B—C10B—C9B | 158.9 (2) | C8A—Fe1A—C6A—C7A | 37.6 (2) |
C2B—Fe1B—C10B—C9B | −165.1 (3) | C3A—Fe1A—C6A—C7A | −42.8 (6) |
C6B—Fe1B—C10B—C9B | −119.5 (3) | C4A—Fe1A—C6A—C7A | 166.0 (3) |
C3B—Fe1B—C10B—C9B | 41.5 (5) | C1A—Fe1A—C6A—C10A | 123.8 (2) |
C8B—Fe1B—C10B—C9B | −38.0 (2) | C2A—Fe1A—C6A—C10A | 165.7 (2) |
C4B—Fe1B—C10B—C9B | 74.9 (3) | C5A—Fe1A—C6A—C10A | 80.7 (3) |
C7B—Fe1B—C10B—C9B | −81.5 (2) | C9A—Fe1A—C6A—C10A | −38.0 (2) |
C5B—Fe1B—C10B—C9B | 116.4 (2) | C8A—Fe1A—C6A—C10A | −81.7 (2) |
C1B—Fe1B—C10B—C6B | −81.5 (2) | C7A—Fe1A—C6A—C10A | −119.3 (3) |
C2B—Fe1B—C10B—C6B | −45.6 (5) | C3A—Fe1A—C6A—C10A | −162.1 (5) |
C9B—Fe1B—C10B—C6B | 119.5 (3) | C4A—Fe1A—C6A—C10A | 46.7 (4) |
C3B—Fe1B—C10B—C6B | 161.0 (4) | C7A—C6A—C10A—C9A | −0.1 (4) |
C8B—Fe1B—C10B—C6B | 81.5 (2) | Fe1A—C6A—C10A—C9A | 59.6 (2) |
C4B—Fe1B—C10B—C6B | −165.5 (2) | C7A—C6A—C10A—Fe1A | −59.6 (2) |
C7B—Fe1B—C10B—C6B | 38.1 (2) | C8A—C9A—C10A—C6A | −0.2 (4) |
C5B—Fe1B—C10B—C6B | −124.1 (2) | Fe1A—C9A—C10A—C6A | −59.7 (3) |
C9B—C10B—C6B—C7B | −0.7 (4) | C8A—C9A—C10A—Fe1A | 59.5 (3) |
Fe1B—C10B—C6B—C7B | −59.8 (2) | C1A—Fe1A—C10A—C6A | −75.8 (3) |
C9B—C10B—C6B—Fe1B | 59.2 (2) | C2A—Fe1A—C10A—C6A | −43.8 (6) |
C8B—C7B—C6B—C10B | 0.5 (4) | C5A—Fe1A—C10A—C6A | −116.7 (2) |
Fe1B—C7B—C6B—C10B | 59.7 (2) | C9A—Fe1A—C10A—C6A | 118.9 (3) |
C8B—C7B—C6B—Fe1B | −59.2 (2) | C8A—Fe1A—C10A—C6A | 81.4 (2) |
C1B—Fe1B—C6B—C10B | 117.4 (2) | C7A—Fe1A—C10A—C6A | 37.5 (2) |
C2B—Fe1B—C6B—C10B | 161.0 (2) | C3A—Fe1A—C10A—C6A | 168.6 (3) |
C9B—Fe1B—C6B—C10B | −37.5 (2) | C4A—Fe1A—C10A—C6A | −158.9 (2) |
C3B—Fe1B—C6B—C10B | −164.5 (3) | C1A—Fe1A—C10A—C9A | 165.3 (2) |
C8B—Fe1B—C6B—C10B | −81.5 (2) | C2A—Fe1A—C10A—C9A | −162.7 (5) |
C4B—Fe1B—C6B—C10B | 40.9 (6) | C5A—Fe1A—C10A—C9A | 124.5 (2) |
C7B—Fe1B—C6B—C10B | −118.6 (3) | C6A—Fe1A—C10A—C9A | −118.9 (3) |
C5B—Fe1B—C6B—C10B | 75.2 (3) | C8A—Fe1A—C10A—C9A | −37.4 (2) |
C1B—Fe1B—C6B—C7B | −124.0 (2) | C7A—Fe1A—C10A—C9A | −81.4 (2) |
C2B—Fe1B—C6B—C7B | −80.3 (2) | C3A—Fe1A—C10A—C9A | 49.7 (4) |
C9B—Fe1B—C6B—C7B | 81.1 (2) | C4A—Fe1A—C10A—C9A | 82.2 (3) |
C10B—Fe1B—C6B—C7B | 118.6 (3) | C10A—C6A—C7A—C8A | 0.3 (4) |
C3B—Fe1B—C6B—C7B | −45.8 (5) | Fe1A—C6A—C7A—C8A | −59.1 (2) |
C8B—Fe1B—C6B—C7B | 37.1 (2) | C10A—C6A—C7A—Fe1A | 59.4 (3) |
C4B—Fe1B—C6B—C7B | 159.5 (4) | C9A—C8A—C7A—C6A | −0.4 (4) |
C5B—Fe1B—C6B—C7B | −166.1 (2) | Fe1A—C8A—C7A—C6A | 59.1 (2) |
C1B—Fe1B—C3B—C2B | 38.9 (2) | C9A—C8A—C7A—Fe1A | −59.6 (3) |
C9B—Fe1B—C3B—C2B | −164.1 (2) | C1A—Fe1A—C7A—C6A | 81.5 (3) |
C6B—Fe1B—C3B—C2B | −47.8 (4) | C2A—Fe1A—C7A—C6A | 124.9 (2) |
C10B—Fe1B—C3B—C2B | 164.5 (4) | C5A—Fe1A—C7A—C6A | 44.7 (4) |
C8B—Fe1B—C3B—C2B | −122.5 (2) | C10A—Fe1A—C7A—C6A | −37.7 (2) |
C4B—Fe1B—C3B—C2B | 120.3 (3) | C9A—Fe1A—C7A—C6A | −81.8 (2) |
C7B—Fe1B—C3B—C2B | −80.9 (2) | C8A—Fe1A—C7A—C6A | −119.6 (3) |
C5B—Fe1B—C3B—C2B | 82.9 (2) | C3A—Fe1A—C7A—C6A | 166.3 (2) |
C1B—Fe1B—C3B—C4B | −81.4 (2) | C4A—Fe1A—C7A—C6A | −158.8 (5) |
C2B—Fe1B—C3B—C4B | −120.3 (3) | C1A—Fe1A—C7A—C8A | −158.9 (2) |
C9B—Fe1B—C3B—C4B | 75.6 (2) | C2A—Fe1A—C7A—C8A | −115.5 (2) |
C6B—Fe1B—C3B—C4B | −168.1 (3) | C5A—Fe1A—C7A—C8A | 164.3 (3) |
C10B—Fe1B—C3B—C4B | 44.2 (5) | C10A—Fe1A—C7A—C8A | 81.9 (3) |
C8B—Fe1B—C3B—C4B | 117.2 (2) | C9A—Fe1A—C7A—C8A | 37.8 (2) |
C7B—Fe1B—C3B—C4B | 158.8 (2) | C6A—Fe1A—C7A—C8A | 119.6 (3) |
C5B—Fe1B—C3B—C4B | −37.3 (2) | C3A—Fe1A—C7A—C8A | −74.1 (3) |
C1B—C5B—C4B—C3B | −0.7 (4) | C4A—Fe1A—C7A—C8A | −39.2 (6) |
Experimental details
(I) | (II) | (III) | (IV) | |
Crystal data | ||||
Chemical formula | [Fe(C5H5)(C5H4Cl)] | [Fe(C5H5)(C5H4Br)] | [Fe(C5H5)(C5H4I)] | [Fe(C5H5)(C5H4I)] |
Mr | 220.47 | 264.93 | 311.92 | 311.92 |
Crystal system, space group | Monoclinic, P21/c | Monoclinic, P21/c | Triclinic, P1 | Monoclinic, Pc |
Temperature (K) | 100 | 100 | 100 | 100 |
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), 90 | 90, 90.050 (3), 90 | 72.220 (3), 80.196 (3), 79.577 (3) | 90, 93.437 (2), 90 |
V (Å3) | 1734.6 (7) | 1785.5 (6) | 943.8 (4) | 924.9 (2) |
Z | 8 | 8 | 4 | 4 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 1.98 | 6.10 | 4.81 | 4.91 |
Crystal size (mm) | 0.16 × 0.10 × 0.04 | 0.16 × 0.10 × 0.04 | 0.40 × 0.30 × 0.20 | 0.14 × 0.11 × 0.09 |
Data collection | ||||
Diffractometer | Bruker 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 correction | Multi-scan (SADABS; Sheldrick, 2003) | Numerical (APEX2; Bruker, 2005) | Multi-scan (SADABS; Sheldrick, 2003) | Multi-scan (SADABS; Sheldrick, 2003) |
Tmin, Tmax | 0.743, 0.925 | 0.442, 0.793 | 0.181, 0.373 | 0.529, 0.638 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 18849, 4596, 3666 | 23171, 4504, 3816 | 13091, 4676, 4314 | 8464, 3972, 3900 |
Rint | 0.056 | 0.052 | 0.031 | 0.021 |
(sin θ/λ)max (Å−1) | 0.682 | 0.671 | 0.667 | 0.639 |
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 reflections | 4596 | 4504 | 4676 | 3972 |
No. of parameters | 221 | 217 | 217 | 217 |
No. of restraints | 48 | 0 | 0 | 2 |
H-atom treatment | H-atom parameters constrained | H-atom parameters constrained | H-atom parameters constrained | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.74, −0.40 | 0.60, −0.70 | 0.66, −1.89 | 0.66, −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).
Distance | (IA) | (IB) | (IIA) | (IIB) |
C—C for Cp' | 1.422 (6) | 1.422 (10) | 1.426 (3) | 1.422 (3) |
C—C for Cp | 1.420 (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 Cp | 2.044 (4) | 2.047 (6) | 2.049 (2) | 2.047 (3) |
C—X | 1.733 (5) | 1.708 (7) | 1.894 (2) | 1.882 (2) |
Fe—Cg1 | 1.646 (12) | N/A | 1.640 (1) | 1.644 (1) |
Fe—Cg2 | 1.653 (12) | N/A | 1.651 (1) | 1.656 (1) |
C5H4X/C5H5 angle | 0.91 (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 Cp | 1.425 (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 Cp | 2.048 (3) | 2.047 (3) | 2.045 (4) | 2.044 (3) |
C—X | 2.084 (3) | 2.088 (3) | 2.092 (3) | 2.091 (3) |
Fe—Cg1 | 1.642 (1) | 1.639 (1) | 1.646 (1) | 1.641 (1) |
Fe—Cg2 | 1.651 (1) | 1.648 (1) | 1.652 (1) | 1.650 (1) |
C5H4X/C5H5 angle | 0.68 (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 |
D—H···A | D—H | H···A | D···A | D—H···A |
Compound (I) | ||||
C7A—H7AA···Cl1B | 1.00 | 2.69 | 3.548 (7) | 145 |
C5A—H5AA···Cl1' | 1.00 | 2.80 | 3.661 (8) | 144 |
C6A—H6AA···Cl1Bi | 1.00 | 2.88 | 3.592 (5) | 144 |
Compound (II) | ||||
C7A—H7AA···Br1B | 1.00 | 2.88 | 3.696 (3) | 139 |
C5A—H5AA···Br1B | 1.00 | 2.96 | 3.747 (3) | 136 |
C6A—H6AA···Br1Bi | 1.00 | 3.02 | 3.838 (2) | 139 |
Compound (III), monoclinic | ||||
C10A#—H10A#···I1Aii | 1.00 | 3.24 | 4.094 (5) | 144 |
C10B—H10B···I1A | 1.00 | 3.21 | 4.038 (5) | 140 |
Symmetry codes: (i) 1 - x, 1 - y, 1 - z; (ii) -1 + x, y, z. |
Triclinic (III) | |||
C4B—H4BA···C4Aiv | 2.73 | C3A—H3AA···C3Bi | 2.80 |
C4B—H4BA···centroid | 2.67 | C3A—H3AA···C4Bi | 2.70 |
C3A—H3AA···centroid | 2.65 | ||
Monoclinic (III) | |||
C8A—H8AA···C2Bi | 2.74 | C3A—H3AA···C9Bv | 2.64 |
C8A—H8AA···C3Bi | 2.99 | C3A—H3AA···C10Bv | 2.80 |
C8A—H8AA···centroid | 2.78 | C3A—H3AA···centroid | 2.63 |
C7A—H7AA···C6Bii | 2.88 | C3B—H3BA···C9Avi | 2.69 |
C7A—H7AA···C10Bii | 2.73 | C3B—H3BA···C10Avi | 2.93 |
C7A—H7AA···centroid | 2.71 | C3B—H3BA···centroid | 2.72 |
C2B—H2BA···C9Aiii | 2.77 | C4B—H4BA···C2Avii | 2.89 |
C2B—H2BA···C10Aiii | 2.81 | C4B—H4BA···C3Avii | 2.92 |
C2B—H2BA···centroid | 2.70 | C4B—H4BA···centroid | 2.82 |
C4B—H4BA···C3Aiv | 2.80 |
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 C═C double bonds. |
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.