Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806003503/lh6583sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806003503/lh6583Isup2.hkl |
CCDC reference: 601208
Data collection: CrysAlis CCD (Oxford Diffraction, 2003); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno et al., 2002); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2003).
[Fe2(C3H5)(C5H5)(C10H15)(CO)4]PF6 | F(000) = 1240.0 |
Mr = 610.09 | Dx = 1.647 Mg m−3 |
Monoclinic, Cc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: C -2yc | Cell parameters from 343 reflections |
a = 21.198 (7) Å | θ = 2–32° |
b = 8.360 (3) Å | µ = 1.32 mm−1 |
c = 16.611 (7) Å | T = 200 K |
β = 123.43 (3)° | Thin plate, yellow |
V = 2456.7 (18) Å3 | 0.20 × 0.20 × 0.05 mm |
Z = 4 |
Oxford Excalibur2 diffractometer | 6555 independent reflections |
Radiation source: fine-focus sealed tube | 3684 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.062 |
ω/2θ scans | θmax = 31.9°, θmin = 4.5° |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | h = −27→31 |
Tmin = 0.778, Tmax = 0.937 | k = −12→11 |
11364 measured reflections | l = −23→23 |
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)] = 0.061 | H-atom parameters constrained |
wR(F2) = 0.134 | w = 1/[σ2(Fo2) + (0.0563P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.86 | (Δ/σ)max = 0.001 |
6555 reflections | Δρmax = 0.67 e Å−3 |
317 parameters | Δρmin = −0.41 e Å−3 |
2 restraints | Absolute structure: Flack (1983), with 2621 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.35 (2) |
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 | ||
Fe1 | 0.11455 (4) | 0.91916 (8) | 0.21051 (4) | 0.02030 (17) | |
Fe2 | 0.38544 (4) | 0.94788 (9) | 0.28893 (5) | 0.0274 (2) | |
C13 | 0.2665 (3) | 0.9391 (6) | 0.2078 (4) | 0.0238 (12) | |
H13A | 0.2456 | 1.0355 | 0.1694 | 0.029* | |
H13B | 0.2486 | 0.8479 | 0.1645 | 0.029* | |
C12 | 0.2424 (3) | 0.9252 (6) | 0.2747 (4) | 0.0222 (12) | |
H12 | 0.2693 | 0.9998 | 0.3290 | 0.027* | |
C14 | 0.0794 (3) | 0.7206 (6) | 0.1923 (5) | 0.0297 (13) | |
C3 | 0.0552 (3) | 1.1392 (6) | 0.1749 (4) | 0.0269 (11) | |
C5 | 0.1285 (3) | 1.0475 (6) | 0.3327 (4) | 0.0254 (12) | |
C1 | 0.0591 (3) | 0.9599 (6) | 0.2833 (4) | 0.0250 (11) | |
C15 | 0.1032 (3) | 0.9261 (7) | 0.0960 (4) | 0.0278 (12) | |
C2 | 0.0139 (3) | 1.0145 (7) | 0.1853 (4) | 0.0266 (12) | |
C4 | 0.1260 (3) | 1.1597 (6) | 0.2626 (4) | 0.0247 (11) | |
P1 | 0.21892 (9) | 0.46252 (18) | 0.05774 (12) | 0.0339 (4) | |
O1 | 0.0545 (3) | 0.5965 (5) | 0.1786 (4) | 0.0495 (12) | |
C8 | 0.0268 (4) | 1.2374 (8) | 0.0851 (5) | 0.0468 (17) | |
H8A | −0.0060 | 1.3202 | 0.0816 | 0.070* | |
H8B | −0.0007 | 1.1697 | 0.0293 | 0.070* | |
H8C | 0.0689 | 1.2847 | 0.0871 | 0.070* | |
O4 | 0.3779 (3) | 1.2680 (5) | 0.3507 (3) | 0.0467 (11) | |
C9 | 0.1824 (3) | 1.2885 (7) | 0.2879 (4) | 0.0353 (14) | |
H9A | 0.1914 | 1.2986 | 0.2374 | 0.053* | |
H9B | 0.2289 | 1.2620 | 0.3473 | 0.053* | |
H9C | 0.1634 | 1.3878 | 0.2952 | 0.053* | |
C22 | 0.3806 (3) | 1.1410 (7) | 0.3252 (4) | 0.0315 (13) | |
C7 | −0.0644 (3) | 0.9638 (8) | 0.1086 (5) | 0.0414 (16) | |
H7A | −0.0750 | 0.8618 | 0.1252 | 0.062* | |
H7B | −0.0687 | 0.9554 | 0.0481 | 0.062* | |
H7C | −0.0999 | 1.0415 | 0.1032 | 0.062* | |
O3 | 0.3763 (3) | 1.0376 (6) | 0.1137 (4) | 0.0574 (13) | |
C10 | 0.1905 (3) | 1.0337 (7) | 0.4356 (4) | 0.0331 (13) | |
H10A | 0.1834 | 0.9388 | 0.4624 | 0.050* | |
H10B | 0.1903 | 1.1257 | 0.4701 | 0.050* | |
H10C | 0.2380 | 1.0274 | 0.4413 | 0.050* | |
C6 | 0.0337 (3) | 0.8426 (7) | 0.3283 (4) | 0.0343 (14) | |
H6A | 0.0075 | 0.8985 | 0.3519 | 0.052* | |
H6B | 0.0770 | 0.7891 | 0.3809 | 0.052* | |
H6C | 0.0005 | 0.7654 | 0.2809 | 0.052* | |
C17 | 0.4862 (4) | 0.8922 (8) | 0.4204 (5) | 0.0414 (16) | |
H17 | 0.5194 | 0.9679 | 0.4645 | 0.050* | |
C21 | 0.3788 (3) | 1.0066 (8) | 0.1844 (5) | 0.0346 (14) | |
C19 | 0.3890 (3) | 0.7169 (7) | 0.3415 (5) | 0.0458 (17) | |
H19 | 0.3468 | 0.6553 | 0.3240 | 0.055* | |
C18 | 0.4242 (4) | 0.8231 (8) | 0.4177 (5) | 0.0404 (15) | |
H18 | 0.4096 | 0.8454 | 0.4600 | 0.048* | |
C16 | 0.4884 (3) | 0.8261 (8) | 0.3448 (5) | 0.0459 (17) | |
H16 | 0.5236 | 0.8490 | 0.3296 | 0.055* | |
C20 | 0.4271 (4) | 0.7176 (8) | 0.2956 (6) | 0.0451 (18) | |
H20 | 0.4146 | 0.6573 | 0.2416 | 0.054* | |
O2 | 0.0894 (2) | 0.9333 (5) | 0.0195 (3) | 0.0420 (11) | |
F1 | 0.2658 (3) | 0.6116 (5) | 0.0586 (4) | 0.0659 (13) | |
F2 | 0.1730 (3) | 0.3126 (5) | 0.0578 (4) | 0.0769 (15) | |
F3 | 0.1536 (4) | 0.4927 (8) | −0.0506 (4) | 0.118 (2) | |
F4 | 0.1769 (4) | 0.5707 (6) | 0.0902 (6) | 0.129 (3) | |
F5 | 0.2826 (4) | 0.4325 (8) | 0.1637 (4) | 0.143 (3) | |
F6 | 0.2586 (3) | 0.3567 (7) | 0.0218 (6) | 0.111 (2) | |
C11 | 0.2197 (3) | 0.7875 (6) | 0.2989 (4) | 0.0283 (12) | |
H11A | 0.2378 | 0.7766 | 0.3665 | 0.034* | |
H11B | 0.2236 | 0.6888 | 0.2712 | 0.034* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0188 (4) | 0.0211 (3) | 0.0213 (4) | 0.0004 (3) | 0.0113 (3) | −0.0013 (3) |
Fe2 | 0.0200 (4) | 0.0327 (4) | 0.0278 (4) | −0.0011 (3) | 0.0122 (4) | −0.0027 (4) |
C13 | 0.018 (3) | 0.029 (3) | 0.017 (3) | −0.004 (2) | 0.005 (2) | 0.000 (2) |
C12 | 0.016 (3) | 0.029 (3) | 0.016 (3) | 0.002 (2) | 0.005 (2) | −0.002 (2) |
C14 | 0.031 (3) | 0.022 (3) | 0.041 (4) | 0.002 (2) | 0.022 (3) | −0.003 (3) |
C3 | 0.024 (3) | 0.025 (2) | 0.024 (3) | 0.007 (2) | 0.009 (2) | −0.004 (2) |
C5 | 0.032 (3) | 0.023 (3) | 0.023 (3) | 0.001 (2) | 0.017 (3) | 0.000 (2) |
C1 | 0.024 (3) | 0.027 (3) | 0.032 (3) | −0.002 (2) | 0.021 (2) | −0.006 (2) |
C15 | 0.011 (2) | 0.038 (3) | 0.026 (3) | 0.000 (2) | 0.005 (2) | −0.001 (3) |
C2 | 0.019 (3) | 0.034 (3) | 0.025 (3) | 0.000 (2) | 0.011 (2) | −0.006 (2) |
C4 | 0.033 (3) | 0.017 (2) | 0.037 (3) | 0.006 (2) | 0.027 (3) | 0.005 (2) |
P1 | 0.0312 (8) | 0.0312 (8) | 0.0349 (8) | −0.0028 (6) | 0.0154 (7) | −0.0028 (7) |
O1 | 0.048 (3) | 0.028 (2) | 0.075 (3) | −0.005 (2) | 0.035 (3) | −0.010 (3) |
C8 | 0.054 (4) | 0.038 (4) | 0.036 (4) | 0.017 (3) | 0.017 (3) | 0.015 (3) |
O4 | 0.050 (3) | 0.033 (2) | 0.045 (3) | 0.000 (2) | 0.019 (2) | −0.008 (2) |
C9 | 0.043 (4) | 0.026 (3) | 0.038 (3) | −0.006 (3) | 0.023 (3) | −0.002 (3) |
C22 | 0.022 (3) | 0.038 (3) | 0.029 (3) | −0.002 (2) | 0.011 (3) | 0.000 (3) |
C7 | 0.019 (3) | 0.053 (4) | 0.047 (4) | −0.003 (3) | 0.014 (3) | −0.018 (3) |
O3 | 0.042 (3) | 0.090 (4) | 0.050 (3) | −0.005 (3) | 0.032 (3) | 0.007 (3) |
C10 | 0.032 (3) | 0.041 (3) | 0.026 (3) | 0.000 (3) | 0.015 (3) | 0.000 (2) |
C6 | 0.041 (4) | 0.040 (3) | 0.037 (3) | −0.007 (3) | 0.031 (3) | 0.000 (3) |
C17 | 0.028 (3) | 0.047 (4) | 0.034 (3) | 0.010 (3) | 0.007 (3) | −0.002 (3) |
C21 | 0.015 (3) | 0.058 (4) | 0.029 (3) | −0.005 (3) | 0.011 (3) | −0.001 (3) |
C19 | 0.025 (3) | 0.035 (3) | 0.066 (5) | 0.011 (3) | 0.018 (3) | 0.011 (3) |
C18 | 0.037 (4) | 0.046 (4) | 0.036 (4) | 0.013 (3) | 0.019 (3) | 0.010 (3) |
C16 | 0.024 (3) | 0.051 (4) | 0.057 (4) | 0.009 (3) | 0.018 (3) | −0.003 (3) |
C20 | 0.023 (3) | 0.047 (4) | 0.052 (4) | 0.007 (3) | 0.012 (3) | −0.010 (3) |
O2 | 0.035 (2) | 0.062 (3) | 0.029 (2) | 0.003 (2) | 0.017 (2) | 0.000 (2) |
F1 | 0.063 (3) | 0.040 (2) | 0.100 (4) | −0.012 (2) | 0.049 (3) | −0.002 (2) |
F2 | 0.101 (4) | 0.066 (3) | 0.088 (4) | −0.049 (3) | 0.068 (3) | −0.029 (3) |
F3 | 0.078 (4) | 0.163 (5) | 0.058 (3) | −0.025 (4) | 0.002 (3) | 0.041 (4) |
F4 | 0.114 (5) | 0.097 (4) | 0.231 (8) | −0.035 (4) | 0.130 (6) | −0.088 (5) |
F5 | 0.134 (6) | 0.157 (6) | 0.042 (3) | −0.062 (5) | −0.012 (4) | 0.034 (4) |
F6 | 0.094 (4) | 0.078 (4) | 0.195 (7) | −0.027 (3) | 0.102 (5) | −0.071 (4) |
C11 | 0.025 (3) | 0.036 (3) | 0.025 (3) | 0.013 (2) | 0.014 (2) | 0.008 (2) |
Fe1—C14 | 1.776 (5) | P1—F6 | 1.549 (5) |
Fe1—C15 | 1.781 (6) | P1—F4 | 1.560 (5) |
Fe1—C2 | 2.092 (5) | P1—F3 | 1.573 (6) |
Fe1—C3 | 2.121 (5) | P1—F2 | 1.587 (4) |
Fe1—C1 | 2.127 (5) | P1—F1 | 1.589 (4) |
Fe1—C4 | 2.149 (5) | C8—H8A | 0.9600 |
Fe1—C11 | 2.174 (5) | C8—H8B | 0.9600 |
Fe1—C5 | 2.168 (6) | C8—H8C | 0.9600 |
Fe1—C12 | 2.302 (6) | O4—C22 | 1.156 (7) |
Fe2—C21 | 1.733 (7) | C9—H9A | 0.9600 |
Fe2—C22 | 1.746 (6) | C9—H9B | 0.9600 |
Fe2—C18 | 2.098 (6) | C9—H9C | 0.9600 |
Fe2—C20 | 2.095 (6) | C7—H7A | 0.9600 |
Fe2—C17 | 2.099 (7) | C7—H7B | 0.9600 |
Fe2—C19 | 2.103 (6) | C7—H7C | 0.9600 |
Fe2—C13 | 2.107 (6) | O3—C21 | 1.176 (7) |
Fe2—C16 | 2.105 (6) | C10—H10A | 0.9600 |
C13—C12 | 1.461 (8) | C10—H10B | 0.9600 |
C13—H13A | 0.9700 | C10—H10C | 0.9600 |
C13—H13B | 0.9700 | C6—H6A | 0.9600 |
C12—C11 | 1.390 (7) | C6—H6B | 0.9600 |
C12—H12 | 0.9800 | C6—H6C | 0.9600 |
C14—O1 | 1.129 (6) | C17—C16 | 1.397 (9) |
C3—C4 | 1.413 (8) | C17—C18 | 1.413 (9) |
C3—C2 | 1.431 (8) | C17—H17 | 0.9300 |
C3—C8 | 1.507 (8) | C19—C20 | 1.382 (10) |
C5—C1 | 1.429 (8) | C19—C18 | 1.381 (9) |
C5—C4 | 1.473 (7) | C19—H19 | 0.9300 |
C5—C10 | 1.479 (8) | C18—H18 | 0.9300 |
C1—C2 | 1.435 (8) | C16—C20 | 1.419 (9) |
C1—C6 | 1.500 (7) | C16—H16 | 0.9300 |
C15—O2 | 1.139 (6) | C20—H20 | 0.9300 |
C2—C7 | 1.493 (8) | C11—H11A | 0.9700 |
C4—C9 | 1.488 (7) | C11—H11B | 0.9700 |
P1—F5 | 1.538 (5) | ||
C14—Fe1—C15 | 93.0 (3) | C1—C2—C3 | 107.4 (5) |
C14—Fe1—C2 | 92.1 (2) | C1—C2—C7 | 127.7 (5) |
C15—Fe1—C2 | 104.5 (2) | C3—C2—C7 | 124.8 (5) |
C14—Fe1—C3 | 129.4 (3) | C1—C2—Fe1 | 71.5 (3) |
C15—Fe1—C3 | 87.9 (2) | C3—C2—Fe1 | 71.2 (3) |
C2—Fe1—C3 | 39.7 (2) | C7—C2—Fe1 | 126.5 (4) |
C14—Fe1—C1 | 86.3 (2) | C3—C4—C5 | 107.1 (5) |
C15—Fe1—C1 | 144.0 (2) | C3—C4—C9 | 127.6 (5) |
C2—Fe1—C1 | 39.8 (2) | C5—C4—C9 | 124.4 (5) |
C3—Fe1—C1 | 65.9 (2) | C3—C4—Fe1 | 69.6 (3) |
C14—Fe1—C4 | 152.4 (2) | C5—C4—Fe1 | 70.7 (3) |
C15—Fe1—C4 | 108.6 (2) | C9—C4—Fe1 | 133.2 (4) |
C2—Fe1—C4 | 66.5 (2) | F5—P1—F6 | 91.6 (5) |
C3—Fe1—C4 | 38.6 (2) | F5—P1—F4 | 90.4 (5) |
C1—Fe1—C4 | 66.19 (19) | F6—P1—F4 | 178.0 (5) |
C14—Fe1—C11 | 79.6 (3) | F5—P1—F3 | 179.8 (4) |
C15—Fe1—C11 | 102.9 (2) | F6—P1—F3 | 88.5 (4) |
C2—Fe1—C11 | 151.7 (2) | F4—P1—F3 | 89.5 (4) |
C3—Fe1—C11 | 149.0 (2) | F5—P1—F2 | 91.3 (3) |
C1—Fe1—C11 | 112.3 (2) | F6—P1—F2 | 90.7 (3) |
C4—Fe1—C11 | 110.8 (2) | F4—P1—F2 | 89.4 (3) |
C14—Fe1—C5 | 116.7 (3) | F3—P1—F2 | 88.5 (3) |
C15—Fe1—C5 | 148.4 (2) | F5—P1—F1 | 88.1 (3) |
C2—Fe1—C5 | 66.2 (2) | F6—P1—F1 | 89.0 (3) |
C3—Fe1—C5 | 65.5 (2) | F4—P1—F1 | 90.9 (3) |
C1—Fe1—C5 | 38.8 (2) | F3—P1—F1 | 92.1 (3) |
C4—Fe1—C5 | 39.90 (19) | F2—P1—F1 | 179.3 (3) |
C11—Fe1—C5 | 93.3 (2) | C3—C8—H8A | 109.5 |
C14—Fe1—C12 | 112.1 (2) | C3—C8—H8B | 109.5 |
C15—Fe1—C12 | 85.8 (2) | H8A—C8—H8B | 109.5 |
C2—Fe1—C12 | 153.5 (2) | C3—C8—H8C | 109.5 |
C3—Fe1—C12 | 118.4 (2) | H8A—C8—H8C | 109.5 |
C1—Fe1—C12 | 127.7 (2) | H8B—C8—H8C | 109.5 |
C4—Fe1—C12 | 87.15 (19) | C4—C9—H9A | 109.5 |
C11—Fe1—C12 | 36.03 (19) | C4—C9—H9B | 109.5 |
C5—Fe1—C12 | 92.1 (2) | H9A—C9—H9B | 109.5 |
C21—Fe2—C22 | 95.5 (3) | C4—C9—H9C | 109.5 |
C21—Fe2—C18 | 158.8 (3) | H9A—C9—H9C | 109.5 |
C22—Fe2—C18 | 99.9 (3) | H9B—C9—H9C | 109.5 |
C21—Fe2—C20 | 96.5 (3) | O4—C22—Fe2 | 178.9 (5) |
C22—Fe2—C20 | 159.2 (3) | C2—C7—H7A | 109.5 |
C18—Fe2—C20 | 64.7 (3) | C2—C7—H7B | 109.5 |
C21—Fe2—C17 | 125.5 (3) | H7A—C7—H7B | 109.5 |
C22—Fe2—C17 | 93.8 (3) | C2—C7—H7C | 109.5 |
C18—Fe2—C17 | 39.3 (3) | H7A—C7—H7C | 109.5 |
C20—Fe2—C17 | 65.4 (3) | H7B—C7—H7C | 109.5 |
C21—Fe2—C19 | 129.8 (3) | C5—C10—H10A | 109.5 |
C22—Fe2—C19 | 134.5 (3) | C5—C10—H10B | 109.5 |
C18—Fe2—C19 | 38.4 (3) | H10A—C10—H10B | 109.5 |
C20—Fe2—C19 | 38.4 (3) | C5—C10—H10C | 109.5 |
C17—Fe2—C19 | 65.2 (3) | H10A—C10—H10C | 109.5 |
C21—Fe2—C13 | 87.7 (2) | H10B—C10—H10C | 109.5 |
C22—Fe2—C13 | 88.6 (2) | C1—C6—H6A | 109.5 |
C18—Fe2—C13 | 107.1 (2) | C1—C6—H6B | 109.5 |
C20—Fe2—C13 | 108.8 (2) | H6A—C6—H6B | 109.5 |
C17—Fe2—C13 | 146.2 (3) | C1—C6—H6C | 109.5 |
C19—Fe2—C13 | 89.4 (2) | H6A—C6—H6C | 109.5 |
C21—Fe2—C16 | 94.1 (3) | H6B—C6—H6C | 109.5 |
C22—Fe2—C16 | 122.6 (3) | C16—C17—C18 | 107.6 (6) |
C18—Fe2—C16 | 65.3 (3) | C16—C17—Fe2 | 70.8 (4) |
C20—Fe2—C16 | 39.5 (2) | C18—C17—Fe2 | 70.3 (4) |
C17—Fe2—C16 | 38.8 (3) | C16—C17—H17 | 126.2 |
C19—Fe2—C16 | 65.3 (3) | C18—C17—H17 | 126.2 |
C13—Fe2—C16 | 148.3 (2) | Fe2—C17—H17 | 124.3 |
C12—C13—Fe2 | 108.2 (3) | O3—C21—Fe2 | 175.8 (7) |
C12—C13—H13A | 110.1 | C20—C19—C18 | 108.6 (6) |
Fe2—C13—H13A | 110.1 | C20—C19—Fe2 | 70.5 (4) |
C12—C13—H13B | 110.1 | C18—C19—Fe2 | 70.6 (4) |
Fe2—C13—H13B | 110.1 | C20—C19—H19 | 125.7 |
H13A—C13—H13B | 108.4 | C18—C19—H19 | 125.7 |
C11—C12—C13 | 127.4 (5) | Fe2—C19—H19 | 124.8 |
C11—C12—Fe1 | 67.0 (3) | C19—C18—C17 | 108.3 (6) |
C13—C12—Fe1 | 117.7 (3) | C19—C18—Fe2 | 71.0 (4) |
C11—C12—H12 | 112.3 | C17—C18—Fe2 | 70.4 (4) |
C13—C12—H12 | 112.3 | C19—C18—H18 | 125.8 |
Fe1—C12—H12 | 112.3 | C17—C18—H18 | 125.8 |
O1—C14—Fe1 | 177.6 (6) | Fe2—C18—H18 | 124.4 |
C4—C3—C2 | 109.6 (5) | C17—C16—C20 | 107.2 (6) |
C4—C3—C8 | 125.0 (5) | C17—C16—Fe2 | 70.4 (3) |
C2—C3—C8 | 125.3 (5) | C20—C16—Fe2 | 69.9 (4) |
C4—C3—Fe1 | 71.8 (3) | C17—C16—H16 | 126.4 |
C2—C3—Fe1 | 69.0 (3) | C20—C16—H16 | 126.4 |
C8—C3—Fe1 | 126.9 (4) | Fe2—C16—H16 | 125.0 |
C1—C5—C4 | 107.1 (5) | C19—C20—C16 | 108.2 (7) |
C1—C5—C10 | 127.0 (5) | C19—C20—Fe2 | 71.1 (4) |
C4—C5—C10 | 125.8 (5) | C16—C20—Fe2 | 70.6 (4) |
C1—C5—Fe1 | 69.0 (3) | C19—C20—H20 | 125.9 |
C4—C5—Fe1 | 69.4 (3) | C16—C20—H20 | 125.9 |
C10—C5—Fe1 | 128.3 (4) | Fe2—C20—H20 | 124.0 |
C2—C1—C5 | 108.7 (5) | C12—C11—Fe1 | 77.0 (3) |
C2—C1—C6 | 125.1 (5) | C12—C11—H11A | 115.7 |
C5—C1—C6 | 125.9 (5) | Fe1—C11—H11A | 115.7 |
C2—C1—Fe1 | 68.8 (3) | C12—C11—H11B | 115.7 |
C5—C1—Fe1 | 72.1 (3) | Fe1—C11—H11B | 115.7 |
C6—C1—Fe1 | 129.8 (4) | H11A—C11—H11B | 112.7 |
O2—C15—Fe1 | 174.1 (5) | ||
C21—Fe2—C13—C12 | −167.6 (4) | C15—Fe1—C2—C7 | 51.6 (6) |
C22—Fe2—C13—C12 | −72.0 (4) | C3—Fe1—C2—C7 | 119.9 (6) |
C18—Fe2—C13—C12 | 27.9 (4) | C1—Fe1—C2—C7 | −123.6 (7) |
C20—Fe2—C13—C12 | 96.3 (4) | C4—Fe1—C2—C7 | 155.9 (6) |
C17—Fe2—C13—C12 | 22.7 (6) | C11—Fe1—C2—C7 | −113.7 (6) |
C19—Fe2—C13—C12 | 62.5 (4) | C5—Fe1—C2—C7 | −160.4 (6) |
C16—Fe2—C13—C12 | 98.3 (6) | C12—Fe1—C2—C7 | 161.9 (5) |
Fe2—C13—C12—C11 | −100.5 (5) | C2—C3—C4—C5 | −2.3 (6) |
Fe2—C13—C12—Fe1 | 178.4 (2) | C8—C3—C4—C5 | 176.1 (5) |
C14—Fe1—C12—C11 | −27.3 (4) | Fe1—C3—C4—C5 | −61.2 (3) |
C15—Fe1—C12—C11 | −118.8 (4) | C2—C3—C4—C9 | −171.7 (5) |
C2—Fe1—C12—C11 | 126.8 (5) | C8—C3—C4—C9 | 6.7 (9) |
C3—Fe1—C12—C11 | 155.9 (3) | Fe1—C3—C4—C9 | 129.5 (5) |
C1—Fe1—C12—C11 | 75.6 (4) | C2—C3—C4—Fe1 | 58.8 (4) |
C4—Fe1—C12—C11 | 132.3 (4) | C8—C3—C4—Fe1 | −122.8 (6) |
C5—Fe1—C12—C11 | 92.7 (4) | C1—C5—C4—C3 | 1.5 (6) |
C14—Fe1—C12—C13 | 94.2 (4) | C10—C5—C4—C3 | −176.6 (5) |
C15—Fe1—C12—C13 | 2.7 (4) | Fe1—C5—C4—C3 | 60.4 (4) |
C2—Fe1—C12—C13 | −111.7 (5) | C1—C5—C4—C9 | 171.3 (5) |
C3—Fe1—C12—C13 | −82.6 (4) | C10—C5—C4—C9 | −6.8 (8) |
C1—Fe1—C12—C13 | −162.8 (3) | Fe1—C5—C4—C9 | −129.8 (5) |
C4—Fe1—C12—C13 | −106.2 (4) | C1—C5—C4—Fe1 | −58.9 (4) |
C11—Fe1—C12—C13 | 121.5 (5) | C10—C5—C4—Fe1 | 123.0 (6) |
C5—Fe1—C12—C13 | −145.8 (4) | C14—Fe1—C4—C3 | −78.4 (6) |
C14—Fe1—C3—C4 | 144.1 (4) | C15—Fe1—C4—C3 | 61.2 (4) |
C15—Fe1—C3—C4 | −123.8 (3) | C2—Fe1—C4—C3 | −37.0 (3) |
C2—Fe1—C3—C4 | 120.3 (5) | C1—Fe1—C4—C3 | −80.6 (4) |
C1—Fe1—C3—C4 | 81.5 (3) | C11—Fe1—C4—C3 | 173.5 (3) |
C11—Fe1—C3—C4 | −11.9 (6) | C5—Fe1—C4—C3 | −117.5 (4) |
C5—Fe1—C3—C4 | 38.7 (3) | C12—Fe1—C4—C3 | 145.7 (4) |
C12—Fe1—C3—C4 | −39.8 (4) | C14—Fe1—C4—C5 | 39.1 (7) |
C14—Fe1—C3—C2 | 23.8 (5) | C15—Fe1—C4—C5 | 178.7 (3) |
C15—Fe1—C3—C2 | 115.9 (3) | C2—Fe1—C4—C5 | 80.5 (3) |
C1—Fe1—C3—C2 | −38.8 (3) | C3—Fe1—C4—C5 | 117.5 (4) |
C4—Fe1—C3—C2 | −120.3 (5) | C1—Fe1—C4—C5 | 36.9 (3) |
C11—Fe1—C3—C2 | −132.3 (4) | C11—Fe1—C4—C5 | −69.0 (3) |
C5—Fe1—C3—C2 | −81.6 (4) | C12—Fe1—C4—C5 | −96.8 (3) |
C12—Fe1—C3—C2 | −160.1 (3) | C14—Fe1—C4—C9 | 158.6 (6) |
C14—Fe1—C3—C8 | −95.4 (6) | C15—Fe1—C4—C9 | −61.8 (6) |
C15—Fe1—C3—C8 | −3.3 (6) | C2—Fe1—C4—C9 | −159.9 (6) |
C2—Fe1—C3—C8 | −119.1 (7) | C3—Fe1—C4—C9 | −123.0 (7) |
C1—Fe1—C3—C8 | −158.0 (6) | C1—Fe1—C4—C9 | 156.5 (6) |
C4—Fe1—C3—C8 | 120.5 (7) | C11—Fe1—C4—C9 | 50.5 (6) |
C11—Fe1—C3—C8 | 108.6 (6) | C5—Fe1—C4—C9 | 119.5 (7) |
C5—Fe1—C3—C8 | 159.2 (6) | C12—Fe1—C4—C9 | 22.8 (6) |
C12—Fe1—C3—C8 | 80.7 (6) | C21—Fe2—C17—C16 | −41.8 (5) |
C14—Fe1—C5—C1 | −42.1 (4) | C22—Fe2—C17—C16 | −141.2 (4) |
C15—Fe1—C5—C1 | 116.4 (4) | C18—Fe2—C17—C16 | 117.7 (6) |
C2—Fe1—C5—C1 | 37.6 (3) | C20—Fe2—C17—C16 | 38.2 (4) |
C3—Fe1—C5—C1 | 81.3 (4) | C19—Fe2—C17—C16 | 80.7 (4) |
C4—Fe1—C5—C1 | 118.8 (4) | C13—Fe2—C17—C16 | 125.6 (5) |
C11—Fe1—C5—C1 | −122.2 (3) | C21—Fe2—C17—C18 | −159.5 (4) |
C12—Fe1—C5—C1 | −158.2 (3) | C22—Fe2—C17—C18 | 101.1 (4) |
C14—Fe1—C5—C4 | −160.9 (3) | C20—Fe2—C17—C18 | −79.5 (4) |
C15—Fe1—C5—C4 | −2.4 (6) | C19—Fe2—C17—C18 | −37.0 (4) |
C2—Fe1—C5—C4 | −81.2 (3) | C13—Fe2—C17—C18 | 7.9 (6) |
C3—Fe1—C5—C4 | −37.5 (3) | C16—Fe2—C17—C18 | −117.7 (6) |
C1—Fe1—C5—C4 | −118.8 (4) | C21—Fe2—C19—C20 | 35.5 (5) |
C11—Fe1—C5—C4 | 119.0 (3) | C22—Fe2—C19—C20 | −150.4 (4) |
C12—Fe1—C5—C4 | 83.0 (3) | C18—Fe2—C19—C20 | −118.9 (6) |
C14—Fe1—C5—C10 | 79.1 (6) | C17—Fe2—C19—C20 | −81.1 (4) |
C15—Fe1—C5—C10 | −122.4 (5) | C13—Fe2—C19—C20 | 122.1 (4) |
C2—Fe1—C5—C10 | 158.9 (6) | C16—Fe2—C19—C20 | −38.1 (4) |
C3—Fe1—C5—C10 | −157.5 (6) | C21—Fe2—C19—C18 | 154.4 (4) |
C1—Fe1—C5—C10 | 121.2 (6) | C22—Fe2—C19—C18 | −31.5 (5) |
C4—Fe1—C5—C10 | −120.0 (6) | C20—Fe2—C19—C18 | 118.9 (6) |
C11—Fe1—C5—C10 | −1.0 (5) | C17—Fe2—C19—C18 | 37.9 (4) |
C12—Fe1—C5—C10 | −37.0 (5) | C13—Fe2—C19—C18 | −119.0 (4) |
C4—C5—C1—C2 | −0.1 (6) | C16—Fe2—C19—C18 | 80.8 (4) |
C10—C5—C1—C2 | 177.9 (5) | C20—C19—C18—C17 | −0.3 (7) |
Fe1—C5—C1—C2 | −59.3 (4) | Fe2—C19—C18—C17 | −60.8 (4) |
C4—C5—C1—C6 | −174.2 (5) | C20—C19—C18—Fe2 | 60.5 (5) |
C10—C5—C1—C6 | 3.9 (9) | C16—C17—C18—C19 | −0.2 (7) |
Fe1—C5—C1—C6 | 126.7 (5) | Fe2—C17—C18—C19 | 61.2 (4) |
C4—C5—C1—Fe1 | 59.1 (4) | C16—C17—C18—Fe2 | −61.3 (4) |
C10—C5—C1—Fe1 | −122.8 (6) | C21—Fe2—C18—C19 | −66.3 (9) |
C14—Fe1—C1—C2 | −97.7 (4) | C22—Fe2—C18—C19 | 157.8 (4) |
C15—Fe1—C1—C2 | −7.9 (5) | C20—Fe2—C18—C19 | −37.0 (4) |
C3—Fe1—C1—C2 | 38.8 (3) | C17—Fe2—C18—C19 | −118.4 (5) |
C4—Fe1—C1—C2 | 81.2 (3) | C13—Fe2—C18—C19 | 66.2 (4) |
C11—Fe1—C1—C2 | −174.9 (3) | C16—Fe2—C18—C19 | −80.8 (4) |
C5—Fe1—C1—C2 | 119.2 (4) | C21—Fe2—C18—C17 | 52.1 (9) |
C12—Fe1—C1—C2 | 147.1 (3) | C22—Fe2—C18—C17 | −83.8 (4) |
C14—Fe1—C1—C5 | 143.1 (4) | C20—Fe2—C18—C17 | 81.4 (4) |
C15—Fe1—C1—C5 | −127.0 (4) | C19—Fe2—C18—C17 | 118.4 (5) |
C2—Fe1—C1—C5 | −119.2 (4) | C13—Fe2—C18—C17 | −175.4 (4) |
C3—Fe1—C1—C5 | −80.4 (3) | C16—Fe2—C18—C17 | 37.7 (4) |
C4—Fe1—C1—C5 | −37.9 (3) | C18—C17—C16—C20 | 0.5 (7) |
C11—Fe1—C1—C5 | 65.9 (3) | Fe2—C17—C16—C20 | −60.5 (5) |
C12—Fe1—C1—C5 | 27.9 (4) | C18—C17—C16—Fe2 | 61.0 (4) |
C14—Fe1—C1—C6 | 20.9 (5) | C21—Fe2—C16—C17 | 147.0 (4) |
C15—Fe1—C1—C6 | 110.8 (6) | C22—Fe2—C16—C17 | 47.8 (5) |
C2—Fe1—C1—C6 | 118.6 (6) | C18—Fe2—C16—C17 | −38.2 (4) |
C3—Fe1—C1—C6 | 157.4 (6) | C20—Fe2—C16—C17 | −117.8 (6) |
C4—Fe1—C1—C6 | −160.1 (6) | C19—Fe2—C16—C17 | −80.6 (5) |
C11—Fe1—C1—C6 | −56.3 (6) | C13—Fe2—C16—C17 | −120.7 (5) |
C5—Fe1—C1—C6 | −122.2 (7) | C21—Fe2—C16—C20 | −95.2 (5) |
C12—Fe1—C1—C6 | −94.3 (5) | C22—Fe2—C16—C20 | 165.6 (5) |
C5—C1—C2—C3 | −1.3 (6) | C18—Fe2—C16—C20 | 79.6 (5) |
C6—C1—C2—C3 | 172.9 (5) | C17—Fe2—C16—C20 | 117.8 (6) |
Fe1—C1—C2—C3 | −62.6 (4) | C19—Fe2—C16—C20 | 37.2 (5) |
C5—C1—C2—C7 | −176.4 (5) | C13—Fe2—C16—C20 | −2.9 (7) |
C6—C1—C2—C7 | −2.2 (9) | C18—C19—C20—C16 | 0.6 (7) |
Fe1—C1—C2—C7 | 122.3 (6) | Fe2—C19—C20—C16 | 61.2 (5) |
C5—C1—C2—Fe1 | 61.4 (4) | C18—C19—C20—Fe2 | −60.6 (4) |
C6—C1—C2—Fe1 | −124.5 (5) | C17—C16—C20—C19 | −0.7 (8) |
C4—C3—C2—C1 | 2.2 (6) | Fe2—C16—C20—C19 | −61.5 (5) |
C8—C3—C2—C1 | −176.1 (5) | C17—C16—C20—Fe2 | 60.8 (4) |
Fe1—C3—C2—C1 | 62.7 (4) | C21—Fe2—C20—C19 | −153.3 (4) |
C4—C3—C2—C7 | 177.5 (5) | C22—Fe2—C20—C19 | 82.0 (9) |
C8—C3—C2—C7 | −0.8 (9) | C18—Fe2—C20—C19 | 36.9 (4) |
Fe1—C3—C2—C7 | −122.0 (5) | C17—Fe2—C20—C19 | 80.5 (5) |
C4—C3—C2—Fe1 | −60.5 (4) | C13—Fe2—C20—C19 | −63.5 (5) |
C8—C3—C2—Fe1 | 121.1 (6) | C16—Fe2—C20—C19 | 118.1 (7) |
C14—Fe1—C2—C1 | 81.6 (4) | C21—Fe2—C20—C16 | 88.6 (5) |
C15—Fe1—C2—C1 | 175.2 (3) | C22—Fe2—C20—C16 | −36.1 (11) |
C3—Fe1—C2—C1 | −116.5 (4) | C18—Fe2—C20—C16 | −81.1 (5) |
C4—Fe1—C2—C1 | −80.5 (3) | C17—Fe2—C20—C16 | −37.6 (4) |
C11—Fe1—C2—C1 | 9.9 (6) | C19—Fe2—C20—C16 | −118.1 (7) |
C5—Fe1—C2—C1 | −36.8 (3) | C13—Fe2—C20—C16 | 178.4 (4) |
C12—Fe1—C2—C1 | −74.5 (6) | C13—C12—C11—Fe1 | −108.1 (5) |
C14—Fe1—C2—C3 | −161.8 (4) | C14—Fe1—C11—C12 | 154.4 (4) |
C15—Fe1—C2—C3 | −68.2 (4) | C15—Fe1—C11—C12 | 63.7 (4) |
C1—Fe1—C2—C3 | 116.5 (4) | C2—Fe1—C11—C12 | −130.9 (4) |
C4—Fe1—C2—C3 | 36.0 (3) | C3—Fe1—C11—C12 | −44.3 (6) |
C11—Fe1—C2—C3 | 126.4 (5) | C1—Fe1—C11—C12 | −124.1 (3) |
C5—Fe1—C2—C3 | 79.7 (3) | C4—Fe1—C11—C12 | −52.2 (4) |
C12—Fe1—C2—C3 | 42.1 (6) | C5—Fe1—C11—C12 | −89.1 (3) |
C14—Fe1—C2—C7 | −42.0 (6) |