Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804028077/hg6105sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804028077/hg6105Isup2.hkl |
CCDC reference: 258652
Data collection: SMART (Bruker, 1997-1999); cell refinement: SMART; data reduction: SAINT (Bruker, 1997-2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997b); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: SHELXTL (Sheldrick, 1997a); software used to prepare material for publication: SHELXTL.
[Fe(C5H5)(C13H10)]PF6 | F(000) = 872 |
Mr = 432.12 | Dx = 1.728 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 6469 reflections |
a = 7.3373 (4) Å | θ = 2.3–32.2° |
b = 9.5498 (5) Å | µ = 1.07 mm−1 |
c = 23.9163 (12) Å | T = 293 K |
β = 97.498 (1)° | Irregular, orange |
V = 1661.48 (15) Å3 | 0.18 × 0.13 × 0.13 mm |
Z = 4 |
Bruker AXS SMART1000/P4 diffractometer | 3826 independent reflections |
Radiation source: fine-focus sealed tube, Bruker AXS SMART1000/P4 | 2711 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.022 |
ω and φ scans | θmax = 27.5°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1997a) | h = −9→9 |
Tmin = 0.780, Tmax = 0.875 | k = −11→12 |
13243 measured reflections | l = −31→30 |
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)] = 0.035 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.092 | H-atom parameters constrained |
S = 0.97 | w = 1/[σ2(Fo2) + (0.0533P)2] where P = (Fo2 + 2Fc2)/3 |
3826 reflections | (Δ/σ)max = 0.002 |
352 parameters | Δρmax = 0.37 e Å−3 |
39 restraints | Δρmin = −0.31 e Å−3 |
Experimental. Crystal decay was monitored by repeating the initial 50 frames at the end of the data collection and analyzing duplicate reflections. |
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) | |
Fe | 0.69810 (4) | 0.75548 (3) | 0.836255 (13) | 0.03949 (11) | |
C1A' | 0.7733 (12) | 0.9210 (11) | 0.8861 (5) | 0.022 (2) | 0.26 |
C1' | 0.625 (3) | 0.958 (3) | 0.8438 (12) | 0.045 (6) | 0.26 |
H1'A | 0.6308 | 1.0360 | 0.8206 | 0.054* | 0.26 |
C2' | 0.471 (3) | 0.873 (3) | 0.8395 (13) | 0.035 (5) | 0.26 |
H2'A | 0.3700 | 0.8939 | 0.8132 | 0.042* | 0.26 |
C3' | 0.466 (6) | 0.754 (5) | 0.875 (2) | 0.052 (9) | 0.26 |
H3'A | 0.3640 | 0.6958 | 0.8692 | 0.063* | 0.26 |
C4' | 0.610 (2) | 0.7220 (13) | 0.9176 (7) | 0.034 (3) | 0.26 |
H4'A | 0.6021 | 0.6450 | 0.9410 | 0.040* | 0.26 |
C4A' | 0.7653 (14) | 0.8101 (11) | 0.9241 (4) | 0.023 (2) | 0.26 |
C5A' | 0.9478 (19) | 0.803 (2) | 0.9580 (8) | 0.024 (3) | 0.26 |
C5' | 1.003 (2) | 0.7177 (14) | 1.0020 (5) | 0.044 (4) | 0.26 |
H5'A | 0.9270 | 0.6482 | 1.0131 | 0.052* | 0.26 |
C6' | 1.183 (3) | 0.7385 (17) | 1.0306 (9) | 0.051 (5) | 0.26 |
H6'A | 1.2240 | 0.6850 | 1.0622 | 0.061* | 0.26 |
C7' | 1.298 (3) | 0.841 (3) | 1.0110 (12) | 0.046 (5) | 0.26 |
H7'A | 1.4194 | 0.8464 | 1.0281 | 0.055* | 0.26 |
C8' | 1.2386 (17) | 0.9337 (13) | 0.9671 (6) | 0.038 (3) | 0.26 |
H8'A | 1.3103 | 1.0066 | 0.9562 | 0.045* | 0.26 |
C8A' | 1.059 (2) | 0.905 (2) | 0.9409 (8) | 0.034 (3) | 0.26 |
C9' | 0.9595 (7) | 0.9938 (6) | 0.8938 (3) | 0.0196 (13) | 0.26 |
H9'A | 1.0189 | 0.9892 | 0.8599 | 0.023* | 0.26 |
H9'B | 0.9496 | 1.0908 | 0.9051 | 0.023* | 0.26 |
C1A | 0.6596 (9) | 0.7682 (6) | 0.9207 (2) | 0.0453 (13) | 0.74 |
C1 | 0.484 (2) | 0.7619 (19) | 0.8857 (8) | 0.049 (3) | 0.74 |
H1A | 0.3960 | 0.6957 | 0.8921 | 0.059* | 0.74 |
C2 | 0.4520 (15) | 0.8584 (15) | 0.8424 (6) | 0.061 (3) | 0.74 |
H2A | 0.3397 | 0.8579 | 0.8193 | 0.073* | 0.74 |
C3 | 0.5870 (15) | 0.9573 (11) | 0.8328 (5) | 0.065 (2) | 0.74 |
H3A | 0.5611 | 1.0211 | 0.8034 | 0.078* | 0.74 |
C4 | 0.7598 (10) | 0.9626 (5) | 0.8661 (3) | 0.0583 (15) | 0.74 |
H4A | 0.8484 | 1.0276 | 0.8591 | 0.070* | 0.74 |
C4A | 0.7925 (6) | 0.8670 (6) | 0.9100 (2) | 0.0455 (11) | 0.74 |
C5A | 0.9633 (10) | 0.8413 (9) | 0.9479 (3) | 0.0487 (16) | 0.74 |
C5 | 1.1286 (11) | 0.9096 (8) | 0.9535 (3) | 0.068 (2) | 0.74 |
H5A | 1.1479 | 0.9849 | 0.9303 | 0.081* | 0.74 |
C6 | 1.2671 (10) | 0.8635 (12) | 0.9946 (5) | 0.084 (3) | 0.74 |
H6A | 1.3805 | 0.9084 | 0.9998 | 0.101* | 0.74 |
C7 | 1.2341 (13) | 0.7489 (12) | 1.0282 (3) | 0.083 (3) | 0.74 |
H7A | 1.3277 | 0.7171 | 1.0552 | 0.100* | 0.74 |
C8 | 1.0660 (10) | 0.6815 (7) | 1.0223 (2) | 0.0699 (14) | 0.74 |
H8A | 1.0448 | 0.6059 | 1.0451 | 0.084* | 0.74 |
C8A | 0.9316 (7) | 0.7302 (8) | 0.9818 (3) | 0.0548 (13) | 0.74 |
C9 | 0.7345 (5) | 0.6755 (4) | 0.96793 (15) | 0.0610 (9) | 0.74 |
H9A | 0.7329 | 0.5781 | 0.9563 | 0.073* | 0.74 |
H9B | 0.6665 | 0.6853 | 0.9999 | 0.073* | 0.74 |
C10 | 0.8932 (3) | 0.7317 (2) | 0.78278 (11) | 0.0514 (6) | |
H10A | 0.9799 | 0.7982 | 0.7757 | 0.062* | |
C11 | 0.7154 (4) | 0.7159 (3) | 0.75273 (10) | 0.0532 (6) | |
H11A | 0.6641 | 0.7699 | 0.7223 | 0.064* | |
C12 | 0.6305 (3) | 0.6039 (3) | 0.77714 (10) | 0.0518 (6) | |
H12A | 0.5121 | 0.5711 | 0.7658 | 0.062* | |
C13 | 0.7545 (3) | 0.5495 (2) | 0.82172 (10) | 0.0496 (6) | |
H13A | 0.7330 | 0.4742 | 0.8446 | 0.060* | |
C14 | 0.9161 (3) | 0.6292 (2) | 0.82534 (10) | 0.0490 (6) | |
H14A | 1.0204 | 0.6164 | 0.8514 | 0.059* | |
P | 0.71616 (8) | 0.69766 (7) | 0.15132 (3) | 0.04512 (17) | |
F4 | 0.50360 (19) | 0.70818 (18) | 0.15856 (7) | 0.0688 (4) | |
F1 | 0.6821 (2) | 0.79978 (18) | 0.09904 (7) | 0.0741 (5) | |
F6 | 0.92760 (19) | 0.6862 (2) | 0.14408 (7) | 0.0749 (5) | |
F5 | 0.7560 (2) | 0.8275 (2) | 0.19250 (9) | 0.0923 (6) | |
F3 | 0.6747 (2) | 0.56749 (17) | 0.11079 (7) | 0.0830 (5) | |
F2 | 0.7502 (2) | 0.5947 (2) | 0.20384 (7) | 0.0932 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe | 0.03406 (17) | 0.04173 (19) | 0.04241 (19) | 0.00808 (13) | 0.00392 (13) | −0.00467 (15) |
C1A' | 0.027 (5) | 0.009 (7) | 0.031 (8) | −0.005 (5) | 0.011 (5) | 0.010 (4) |
C1' | 0.022 (7) | 0.035 (8) | 0.082 (16) | −0.009 (6) | 0.022 (8) | −0.003 (8) |
C2' | 0.034 (10) | 0.033 (9) | 0.034 (9) | 0.007 (7) | −0.005 (7) | 0.011 (7) |
C3' | 0.043 (11) | 0.049 (12) | 0.07 (3) | −0.001 (9) | 0.019 (9) | −0.013 (15) |
C4' | 0.038 (7) | 0.022 (7) | 0.044 (6) | −0.007 (4) | 0.014 (5) | −0.008 (5) |
C4A' | 0.027 (5) | 0.014 (5) | 0.032 (5) | −0.009 (4) | 0.013 (4) | 0.007 (4) |
C5A' | 0.034 (5) | 0.022 (8) | 0.015 (6) | 0.000 (4) | 0.006 (4) | 0.012 (4) |
C5' | 0.070 (12) | 0.041 (6) | 0.017 (8) | 0.007 (7) | −0.002 (6) | 0.019 (6) |
C6' | 0.072 (15) | 0.032 (6) | 0.049 (8) | −0.007 (7) | 0.009 (9) | 0.020 (6) |
C7' | 0.058 (10) | 0.044 (8) | 0.036 (9) | 0.018 (7) | 0.003 (6) | 0.013 (8) |
C8' | 0.045 (7) | 0.034 (6) | 0.033 (6) | 0.010 (5) | 0.000 (5) | −0.001 (4) |
C8A' | 0.037 (9) | 0.035 (6) | 0.033 (6) | −0.015 (6) | 0.012 (6) | −0.015 (5) |
C9' | 0.019 (3) | 0.012 (3) | 0.026 (3) | −0.004 (2) | 0.001 (3) | −0.002 (2) |
C1A | 0.052 (4) | 0.044 (4) | 0.041 (2) | 0.010 (3) | 0.012 (3) | −0.004 (3) |
C1 | 0.046 (4) | 0.057 (6) | 0.047 (5) | 0.005 (3) | 0.017 (2) | −0.004 (4) |
C2 | 0.038 (3) | 0.071 (8) | 0.076 (6) | 0.020 (3) | 0.017 (3) | −0.003 (5) |
C3 | 0.083 (6) | 0.050 (4) | 0.064 (4) | 0.034 (4) | 0.018 (4) | 0.001 (3) |
C4 | 0.083 (4) | 0.026 (3) | 0.073 (4) | 0.003 (3) | 0.039 (3) | −0.006 (2) |
C4A | 0.049 (2) | 0.042 (4) | 0.049 (4) | 0.000 (3) | 0.016 (3) | −0.012 (2) |
C5A | 0.055 (3) | 0.051 (5) | 0.042 (4) | 0.002 (3) | 0.013 (3) | −0.014 (3) |
C5 | 0.083 (6) | 0.057 (3) | 0.071 (6) | −0.023 (5) | 0.040 (5) | −0.029 (4) |
C6 | 0.048 (4) | 0.110 (12) | 0.098 (11) | −0.020 (6) | 0.025 (5) | −0.063 (6) |
C7 | 0.054 (4) | 0.147 (8) | 0.044 (4) | 0.021 (4) | −0.010 (3) | −0.030 (4) |
C8 | 0.077 (4) | 0.092 (5) | 0.041 (3) | 0.002 (3) | 0.011 (3) | −0.003 (3) |
C8A | 0.048 (3) | 0.074 (4) | 0.042 (4) | 0.005 (3) | 0.006 (2) | −0.014 (3) |
C9 | 0.067 (2) | 0.064 (2) | 0.056 (2) | −0.0051 (18) | 0.0203 (18) | 0.0051 (18) |
C10 | 0.0475 (13) | 0.0551 (15) | 0.0548 (15) | 0.0029 (11) | 0.0186 (11) | −0.0115 (12) |
C11 | 0.0609 (16) | 0.0587 (16) | 0.0389 (13) | 0.0144 (12) | 0.0026 (11) | −0.0038 (11) |
C12 | 0.0447 (13) | 0.0556 (15) | 0.0527 (15) | 0.0013 (11) | −0.0022 (11) | −0.0160 (12) |
C13 | 0.0604 (15) | 0.0384 (13) | 0.0497 (14) | 0.0089 (11) | 0.0063 (12) | −0.0051 (11) |
C14 | 0.0403 (12) | 0.0525 (14) | 0.0525 (14) | 0.0161 (10) | −0.0001 (10) | −0.0151 (12) |
P | 0.0438 (3) | 0.0469 (3) | 0.0436 (4) | 0.0088 (3) | 0.0013 (3) | 0.0025 (3) |
F4 | 0.0454 (8) | 0.0887 (11) | 0.0733 (11) | 0.0038 (7) | 0.0115 (7) | 0.0026 (8) |
F1 | 0.0624 (10) | 0.0773 (10) | 0.0794 (12) | 0.0005 (8) | −0.0026 (8) | 0.0377 (9) |
F6 | 0.0458 (8) | 0.0968 (12) | 0.0816 (12) | 0.0168 (8) | 0.0067 (8) | 0.0082 (10) |
F5 | 0.0739 (11) | 0.0874 (13) | 0.1061 (15) | 0.0166 (10) | −0.0238 (10) | −0.0457 (12) |
F3 | 0.1011 (13) | 0.0616 (10) | 0.0854 (12) | −0.0023 (9) | 0.0091 (10) | −0.0254 (9) |
F2 | 0.1053 (13) | 0.1102 (14) | 0.0658 (11) | 0.0376 (11) | 0.0177 (10) | 0.0417 (10) |
Fe—C2' | 2.02 (4) | C1A—C4A | 1.404 (6) |
Fe—C1' | 2.03 (3) | C1A—C1 | 1.443 (12) |
Fe—C1A' | 2.013 (11) | C1A—C9 | 1.484 (6) |
Fe—C1 | 2.09 (2) | C1—C2 | 1.383 (12) |
Fe—C12 | 2.039 (2) | C1—H1A | 0.9300 |
Fe—C14 | 2.047 (2) | C2—C3 | 1.409 (12) |
Fe—C13 | 2.050 (2) | C2—H2A | 0.9300 |
Fe—C10 | 2.053 (2) | C3—C4 | 1.409 (11) |
Fe—C11 | 2.053 (2) | C3—H3A | 0.9300 |
Fe—C1A | 2.078 (6) | C4—C4A | 1.388 (6) |
Fe—C2 | 2.078 (14) | C4—H4A | 0.9300 |
Fe—C4A | 2.099 (4) | C4A—C5A | 1.469 (7) |
Fe—C3 | 2.090 (11) | C5A—C5 | 1.369 (8) |
Fe—C4 | 2.132 (6) | C5A—C8A | 1.372 (8) |
Fe—C4A' | 2.158 (10) | C5—C6 | 1.391 (9) |
Fe—C4' | 2.154 (17) | C5—H5A | 0.9300 |
Fe—C3' | 2.04 (6) | C6—C7 | 1.397 (9) |
C1A'—C4A' | 1.402 (10) | C6—H6A | 0.9300 |
C1A'—C1' | 1.433 (19) | C7—C8 | 1.382 (10) |
C1A'—C9' | 1.523 (10) | C7—H7A | 0.9300 |
C1'—C2' | 1.38 (2) | C8—C8A | 1.371 (6) |
C1'—H1'A | 0.9300 | C8—H8A | 0.9300 |
C2'—C3' | 1.41 (2) | C8A—C9 | 1.532 (6) |
C2'—H2'A | 0.9300 | C9—H9A | 0.9700 |
C3'—C4' | 1.41 (2) | C9—H9B | 0.9700 |
C3'—H3'A | 0.9300 | C10—C14 | 1.407 (3) |
C4'—C4A' | 1.411 (10) | C10—C11 | 1.413 (4) |
C4'—H4'A | 0.9300 | C10—H10A | 0.9300 |
C4A'—C5A' | 1.474 (12) | C11—C12 | 1.403 (4) |
C5A'—C5' | 1.350 (12) | C11—H11A | 0.9300 |
C5A'—C8A' | 1.370 (15) | C12—C13 | 1.407 (3) |
C5'—C6' | 1.413 (17) | C12—H12A | 0.9300 |
C5'—H5'A | 0.9300 | C13—C14 | 1.402 (3) |
C6'—C7' | 1.412 (16) | C13—H13A | 0.9300 |
C6'—H6'A | 0.9300 | C14—H14A | 0.9300 |
C7'—C8' | 1.403 (15) | P—F1 | 1.5797 (16) |
C7'—H7'A | 0.9300 | P—F3 | 1.5813 (16) |
C8'—C8A' | 1.412 (14) | P—F6 | 1.5871 (15) |
C8'—H8'A | 0.9300 | P—F5 | 1.5868 (18) |
C8A'—C9' | 1.515 (14) | P—F2 | 1.5887 (16) |
C9'—H9'A | 0.9700 | P—F4 | 1.5947 (15) |
C9'—H9'B | 0.9700 | ||
C2'—Fe—C1' | 40.0 (8) | C1'—C2'—H2'A | 119.6 |
C2'—Fe—C1A' | 72.8 (8) | C3'—C2'—H2'A | 119.6 |
C1'—Fe—C1A' | 41.5 (6) | Fe—C2'—H2'A | 133.0 |
C2'—Fe—C1 | 43.6 (10) | C4'—C3'—C2' | 122.3 (19) |
C1'—Fe—C1 | 72.1 (8) | C4'—C3'—Fe | 75 (2) |
C1A'—Fe—C1 | 79.0 (6) | C2'—C3'—Fe | 69 (3) |
C2'—Fe—C12 | 107.1 (8) | C4'—C3'—H3'A | 118.8 |
C1'—Fe—C12 | 134.2 (7) | C2'—C3'—H3'A | 118.8 |
C1A'—Fe—C12 | 172.4 (3) | Fe—C3'—H3'A | 130.1 |
C1—Fe—C12 | 106.3 (5) | C3'—C4'—C4A' | 117.8 (15) |
C2'—Fe—C14 | 174.3 (8) | C3'—C4'—Fe | 66 (3) |
C1'—Fe—C14 | 142.8 (5) | C4A'—C4'—Fe | 71.0 (8) |
C1A'—Fe—C14 | 112.3 (3) | C3'—C4'—H4'A | 121.1 |
C1—Fe—C14 | 138.4 (4) | C4A'—C4'—H4'A | 121.1 |
C12—Fe—C14 | 67.46 (9) | Fe—C4'—H4'A | 135.1 |
C2'—Fe—C13 | 136.6 (8) | C1A'—C4A'—C4' | 118.8 (10) |
C1'—Fe—C13 | 174.5 (7) | C1A'—C4A'—C5A' | 106.3 (8) |
C1A'—Fe—C13 | 144.0 (3) | C4'—C4A'—C5A' | 134.1 (11) |
C1—Fe—C13 | 107.9 (5) | C1A'—C4A'—Fe | 64.9 (6) |
C12—Fe—C13 | 40.27 (9) | C4'—C4A'—Fe | 70.8 (9) |
C14—Fe—C13 | 40.04 (9) | C5A'—C4A'—Fe | 126.8 (12) |
C2'—Fe—C10 | 137.0 (8) | C5'—C5A'—C8A' | 122.1 (11) |
C1'—Fe—C10 | 112.2 (7) | C5'—C5A'—C4A' | 128.2 (12) |
C1A'—Fe—C10 | 107.2 (3) | C8A'—C5A'—C4A' | 109.5 (9) |
C1—Fe—C10 | 173.7 (5) | C5A'—C5'—C6' | 117.4 (12) |
C12—Fe—C10 | 67.41 (10) | C5A'—C5'—H5'A | 121.3 |
C14—Fe—C10 | 40.13 (9) | C6'—C5'—H5'A | 121.3 |
C13—Fe—C10 | 67.39 (10) | C7'—C6'—C5' | 119.9 (14) |
C2'—Fe—C11 | 107.2 (9) | C7'—C6'—H6'A | 120.1 |
C1'—Fe—C11 | 108.3 (8) | C5'—C6'—H6'A | 120.1 |
C1A'—Fe—C11 | 132.3 (3) | C8'—C7'—C6' | 122.9 (18) |
C1—Fe—C11 | 134.7 (4) | C8'—C7'—H7'A | 118.5 |
C12—Fe—C11 | 40.11 (10) | C6'—C7'—H7'A | 118.5 |
C14—Fe—C11 | 67.60 (10) | C7'—C8'—C8A' | 113.2 (14) |
C13—Fe—C11 | 67.59 (10) | C7'—C8'—H8'A | 123.4 |
C10—Fe—C11 | 40.26 (10) | C8A'—C8'—H8'A | 123.4 |
C2'—Fe—C1A | 73.3 (9) | C5A'—C8A'—C8' | 124.2 (12) |
C1'—Fe—C1A | 77.6 (8) | C5A'—C8A'—C9' | 112.0 (9) |
C1A'—Fe—C1A | 56.0 (3) | C8'—C8A'—C9' | 123.6 (12) |
C1—Fe—C1A | 40.5 (4) | C8A'—C9'—C1A' | 99.9 (8) |
C12—Fe—C1A | 131.6 (2) | C8A'—C9'—H9'A | 111.8 |
C14—Fe—C1A | 111.44 (17) | C1A'—C9'—H9'A | 111.8 |
C13—Fe—C1A | 106.07 (17) | C8A'—C9'—H9'B | 111.8 |
C10—Fe—C1A | 143.7 (2) | C1A'—C9'—H9'B | 111.8 |
C11—Fe—C1A | 171.6 (2) | H9'A—C9'—H9'B | 109.5 |
C2'—Fe—C2 | 5.8 (11) | C4A—C1A—C1 | 120.8 (6) |
C1'—Fe—C2 | 45.4 (7) | C4A—C1A—C9 | 110.0 (5) |
C1A'—Fe—C2 | 76.1 (5) | C1—C1A—C9 | 129.1 (7) |
C1—Fe—C2 | 38.8 (4) | C4A—C1A—Fe | 71.1 (3) |
C12—Fe—C2 | 104.5 (4) | C1—C1A—Fe | 70.1 (10) |
C14—Fe—C2 | 171.3 (4) | C9—C1A—Fe | 128.4 (4) |
C13—Fe—C2 | 131.5 (4) | C2—C1—C1A | 117.2 (8) |
C10—Fe—C2 | 141.2 (4) | C2—C1—Fe | 70.2 (11) |
C11—Fe—C2 | 108.7 (4) | C1A—C1—Fe | 69.4 (9) |
C1A—Fe—C2 | 71.0 (4) | C2—C1—H1A | 121.4 |
C2'—Fe—C4A | 82.5 (8) | C1A—C1—H1A | 121.4 |
C1'—Fe—C4A | 60.1 (7) | Fe—C1—H1A | 131.5 |
C1A'—Fe—C4A | 21.4 (2) | C1—C2—C3 | 121.0 (7) |
C1—Fe—C4A | 72.5 (5) | C1—C2—Fe | 71.0 (11) |
C12—Fe—C4A | 165.14 (18) | C3—C2—Fe | 70.7 (7) |
C14—Fe—C4A | 103.20 (13) | C1—C2—H2A | 119.5 |
C13—Fe—C4A | 125.30 (17) | C3—C2—H2A | 119.5 |
C10—Fe—C4A | 113.52 (15) | Fe—C2—H2A | 131.8 |
C11—Fe—C4A | 148.79 (19) | C4—C3—C2 | 122.1 (9) |
C1A—Fe—C4A | 39.28 (18) | C4—C3—Fe | 72.1 (5) |
C2—Fe—C4A | 84.0 (4) | C2—C3—Fe | 69.8 (7) |
C2'—Fe—C3 | 33.8 (9) | C4—C3—H3A | 118.9 |
C1'—Fe—C3 | 9.8 (9) | C2—C3—H3A | 118.9 |
C1A'—Fe—C3 | 51.3 (4) | Fe—C3—H3A | 132.4 |
C1—Fe—C3 | 71.2 (5) | C4A—C4—C3 | 117.3 (7) |
C12—Fe—C3 | 124.7 (3) | C4A—C4—Fe | 69.6 (3) |
C14—Fe—C3 | 147.7 (3) | C3—C4—Fe | 68.9 (5) |
C13—Fe—C3 | 164.7 (3) | C4A—C4—H4A | 121.4 |
C10—Fe—C3 | 112.2 (3) | C3—C4—H4A | 121.4 |
C11—Fe—C3 | 101.8 (4) | Fe—C4—H4A | 132.9 |
C1A—Fe—C3 | 83.3 (4) | C4—C4A—C1A | 121.6 (5) |
C2—Fe—C3 | 39.5 (4) | C4—C4A—C5A | 128.8 (6) |
C4A—Fe—C3 | 69.5 (4) | C1A—C4A—C5A | 109.4 (6) |
C2'—Fe—C4 | 67.1 (8) | C4—C4A—Fe | 72.2 (3) |
C1'—Fe—C4 | 29.5 (5) | C1A—C4A—Fe | 69.6 (3) |
C1A'—Fe—C4 | 16.9 (3) | C5A—C4A—Fe | 126.6 (5) |
C1—Fe—C4 | 85.7 (5) | C5—C5A—C8A | 121.9 (6) |
C12—Fe—C4 | 155.94 (18) | C5—C5A—C4A | 130.9 (7) |
C14—Fe—C4 | 117.0 (2) | C8A—C5A—C4A | 107.3 (6) |
C13—Fe—C4 | 155.4 (2) | C5A—C5—C6 | 118.3 (6) |
C10—Fe—C4 | 100.17 (17) | C5A—C5—H5A | 120.9 |
C11—Fe—C4 | 117.36 (17) | C6—C5—H5A | 120.9 |
C1A—Fe—C4 | 70.7 (2) | C7—C6—C5 | 119.3 (7) |
C2—Fe—C4 | 71.7 (4) | C7—C6—H6A | 120.4 |
C4A—Fe—C4 | 38.29 (16) | C5—C6—H6A | 120.4 |
C3—Fe—C4 | 39.0 (3) | C8—C7—C6 | 121.7 (8) |
C2'—Fe—C4A' | 85.0 (9) | C8—C7—H7A | 119.1 |
C1'—Fe—C4A' | 73.2 (7) | C6—C7—H7A | 119.1 |
C1A'—Fe—C4A' | 39.1 (3) | C8A—C8—C7 | 117.6 (7) |
C1—Fe—C4A' | 62.2 (5) | C8A—C8—H8A | 121.2 |
C12—Fe—C4A' | 148.3 (3) | C7—C8—H8A | 121.2 |
C14—Fe—C4A' | 100.6 (3) | C5A—C8A—C8 | 121.2 (7) |
C13—Fe—C4A' | 111.8 (3) | C5A—C8A—C9 | 111.4 (5) |
C10—Fe—C4A' | 122.9 (3) | C8—C8A—C9 | 127.5 (8) |
C11—Fe—C4A' | 163.0 (3) | C1A—C9—C8A | 101.9 (5) |
C1A—Fe—C4A' | 23.5 (2) | C1A—C9—H9A | 111.4 |
C2—Fe—C4A' | 84.7 (5) | C8A—C9—H9A | 111.4 |
C4A—Fe—C4A' | 18.4 (2) | C1A—C9—H9B | 111.4 |
C3—Fe—C4A' | 81.6 (4) | C8A—C9—H9B | 111.4 |
C4—Fe—C4A' | 55.8 (3) | H9A—C9—H9B | 109.3 |
C2'—Fe—C4' | 72.6 (9) | C14—C10—C11 | 108.0 (2) |
C1'—Fe—C4' | 86.9 (8) | C14—C10—Fe | 69.70 (13) |
C1A'—Fe—C4' | 70.9 (4) | C11—C10—Fe | 69.87 (14) |
C1—Fe—C4' | 32.3 (6) | C14—C10—H10A | 126.0 |
C12—Fe—C4' | 116.5 (3) | C11—C10—H10A | 126.0 |
C14—Fe—C4' | 111.1 (5) | Fe—C10—H10A | 126.0 |
C13—Fe—C4' | 95.9 (4) | C12—C11—C10 | 107.5 (2) |
C10—Fe—C4' | 149.7 (5) | C12—C11—Fe | 69.41 (14) |
C11—Fe—C4' | 156.3 (3) | C10—C11—Fe | 69.87 (14) |
C1A—Fe—C4' | 15.4 (3) | C12—C11—H11A | 126.3 |
C2—Fe—C4' | 68.8 (6) | C10—C11—H11A | 126.3 |
C4A—Fe—C4' | 54.7 (3) | Fe—C11—H11A | 126.0 |
C3—Fe—C4' | 90.6 (5) | C11—C12—C13 | 108.6 (2) |
C4—Fe—C4' | 84.9 (3) | C11—C12—Fe | 70.48 (14) |
C4A'—Fe—C4' | 38.2 (3) | C13—C12—Fe | 70.26 (13) |
C2'—Fe—C3' | 40.8 (11) | C11—C12—H12A | 125.7 |
C1'—Fe—C3' | 73.5 (15) | C13—C12—H12A | 125.7 |
C1A'—Fe—C3' | 85.3 (16) | Fe—C12—H12A | 125.1 |
C1—Fe—C3' | 7.9 (15) | C14—C13—C12 | 107.7 (2) |
C12—Fe—C3' | 99.6 (16) | C14—C13—Fe | 69.88 (13) |
C14—Fe—C3' | 140.1 (12) | C12—C13—Fe | 69.47 (13) |
C13—Fe—C3' | 105.7 (15) | C14—C13—H13A | 126.1 |
C10—Fe—C3' | 166.4 (14) | C12—C13—H13A | 126.1 |
C11—Fe—C3' | 126.8 (12) | Fe—C13—H13A | 126.1 |
C1A—Fe—C3' | 48.3 (10) | C13—C14—C10 | 108.2 (2) |
C2—Fe—C3' | 35.4 (11) | C13—C14—Fe | 70.08 (12) |
C4A—Fe—C3' | 80.1 (14) | C10—C14—Fe | 70.17 (12) |
C3—Fe—C3' | 71.2 (14) | C13—C14—H14A | 125.9 |
C4—Fe—C3' | 90.4 (16) | C10—C14—H14A | 125.9 |
C4A'—Fe—C3' | 70.2 (12) | Fe—C14—H14A | 125.5 |
C4'—Fe—C3' | 39.1 (7) | F1—P—F3 | 90.12 (10) |
C4A'—C1A'—C1' | 123.6 (10) | F1—P—F6 | 90.69 (9) |
C4A'—C1A'—C9' | 112.3 (8) | F3—P—F6 | 89.50 (10) |
C1'—C1A'—C9' | 124.1 (11) | F1—P—F5 | 90.35 (11) |
C4A'—C1A'—Fe | 76.0 (6) | F3—P—F5 | 179.29 (11) |
C1'—C1A'—Fe | 69.8 (13) | F6—P—F5 | 91.03 (10) |
C9'—C1A'—Fe | 127.1 (7) | F1—P—F2 | 179.89 (14) |
C2'—C1'—C1A' | 116.3 (14) | F3—P—F2 | 89.78 (11) |
C2'—C1'—Fe | 69.7 (18) | F6—P—F2 | 89.34 (9) |
C1A'—C1'—Fe | 68.7 (11) | F5—P—F2 | 89.75 (12) |
C2'—C1'—H1'A | 121.8 | F1—P—F4 | 89.49 (9) |
C1A'—C1'—H1'A | 121.8 | F3—P—F4 | 90.21 (9) |
Fe—C1'—H1'A | 132.3 | F6—P—F4 | 179.66 (11) |
C1'—C2'—C3' | 120.8 (13) | F5—P—F4 | 89.26 (9) |
C1'—C2'—Fe | 70.3 (18) | F2—P—F4 | 90.48 (9) |
C3'—C2'—Fe | 70 (3) |