
Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015401/rk2004sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015401/rk2004Isup2.hkl |
CCDC reference: 647304
Data collection: CrystalClear (Rigaku, 2001); cell refinement: CrystalClear; data reduction: TEXSAN (Rigaku/MSC, 2004); 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); software used to prepare material for publication: SHELXL97.
[Fe(C5H5)(C6H15Si)(C7H9N)(CO)] | F(000) = 792 |
Mr = 371.37 | Dx = 1.286 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 5413 reflections |
a = 7.9025 (5) Å | θ = 4.2–27.5° |
b = 11.8868 (8) Å | µ = 0.85 mm−1 |
c = 20.5798 (16) Å | T = 203 K |
β = 97.079 (4)° | Prism, red |
V = 1918.4 (2) Å3 | 0.25 × 0.08 × 0.05 mm |
Z = 4 |
Rigaku/MSC Mercury CCD diffractometer | 4022 reflections with I > 2σ(I) |
Detector resolution: 14.6199 pixels mm-1 | Rint = 0.031 |
ω scans | θmax = 27.5°, θmin = 4.3° |
Absorption correction: multi-scan (Jacobson, 1998) | h = −10→6 |
Tmin = 0.815, Tmax = 0.959 | k = −15→12 |
14867 measured reflections | l = −20→26 |
4356 independent reflections |
Refinement on F2 | 6 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.054 | w = 1/[σ2(Fo2) + (0.0851P)2 + 2.4759P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.147 | (Δ/σ)max < 0.001 |
S = 1.00 | Δρmax = 0.68 e Å−3 |
4356 reflections | Δρmin = −0.39 e Å−3 |
260 parameters |
Experimental. Spectroscopic analysis: 1H NMR (400 MHz, C6D6, δ, p.p.m.): 0.99–1.11 (m, 6H, SiCH2CH3), 1.22 (t, J = 8.0 Hz, 9H, SiCH2CH3), 1.47 (s, 6H, CH3), 4.29 (s, 5H, C5H5), 6.13 (s, 1H, 4-C5NH3Me2-3,5), 8.43 (s, 2H, 2,6-C5NH3Me2-3,5); 13C NMR (100.4 MHz, C6D6, δ, p.p.m.): 10.25 (s, SiCH2CH3), 11.12 (s, SiCH2CH3), 17.52 (s, CH3), 81.59 (s, C5H5), 132.10 (s, 4-C5NH3Me2-3,5), 135.85 (s, 3,5-C5NH3Me2-3,5), 155.41 (s, 2,6-C5NH3Me2-3,5), 223.81 (s, CO). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Fe1 | 0.30177 (4) | 0.73795 (3) | 0.291110 (19) | 0.02599 (15) | |
Si1 | 0.28572 (9) | 0.83683 (6) | 0.38815 (4) | 0.02800 (19) | |
O1 | −0.0576 (3) | 0.6974 (3) | 0.29268 (14) | 0.0556 (7) | |
N1 | 0.3894 (3) | 0.60619 (19) | 0.34392 (11) | 0.0259 (5) | |
C1 | 0.403 (2) | 0.7050 (10) | 0.2024 (8) | 0.045 (4) | 0.64 (2) |
H1A | 0.4179 | 0.6335 | 0.1844 | 0.054* | 0.64 (2) |
C2 | 0.256 (3) | 0.7726 (17) | 0.1904 (10) | 0.040 (3) | 0.64 (2) |
H2A | 0.1536 | 0.7539 | 0.1643 | 0.048* | 0.64 (2) |
C3 | 0.2910 (17) | 0.8740 (9) | 0.2255 (6) | 0.040 (2) | 0.64 (2) |
H3A | 0.2168 | 0.9357 | 0.2259 | 0.048* | 0.64 (2) |
C4 | 0.457 (2) | 0.8667 (12) | 0.2597 (4) | 0.048 (4) | 0.64 (2) |
H4A | 0.5125 | 0.9219 | 0.2873 | 0.058* | 0.64 (2) |
C5 | 0.5225 (10) | 0.7621 (14) | 0.2449 (6) | 0.045 (3) | 0.64 (2) |
H5A | 0.6310 | 0.7347 | 0.2612 | 0.054* | 0.64 (2) |
C6 | 0.2137 (5) | 0.9882 (3) | 0.3776 (2) | 0.0507 (9) | |
H6A | 0.2237 | 1.0241 | 0.4207 | 0.061* | |
H6B | 0.2908 | 1.0277 | 0.3515 | 0.061* | |
C7 | 0.0318 (6) | 1.0028 (4) | 0.3447 (3) | 0.0788 (15) | |
H7A | 0.0192 | 0.9654 | 0.3025 | 0.118* | |
H7B | 0.0070 | 1.0823 | 0.3386 | 0.118* | |
H7C | −0.0467 | 0.9699 | 0.3721 | 0.118* | |
C8 | 0.4943 (4) | 0.8449 (3) | 0.44788 (17) | 0.0434 (8) | |
H8A | 0.4689 | 0.8845 | 0.4873 | 0.052* | |
H8B | 0.5271 | 0.7679 | 0.4610 | 0.052* | |
C9 | 0.6453 (5) | 0.9002 (4) | 0.4248 (2) | 0.0596 (11) | |
H9A | 0.6823 | 0.8568 | 0.3893 | 0.089* | |
H9B | 0.7371 | 0.9043 | 0.4607 | 0.089* | |
H9C | 0.6146 | 0.9756 | 0.4096 | 0.089* | |
C10 | 0.1375 (5) | 0.7674 (3) | 0.44181 (16) | 0.0400 (7) | |
H10A | 0.0227 | 0.7659 | 0.4175 | 0.048* | |
H10B | 0.1740 | 0.6892 | 0.4491 | 0.048* | |
C11 | 0.1254 (5) | 0.8214 (3) | 0.50863 (17) | 0.0493 (8) | |
H11A | 0.2352 | 0.8166 | 0.5353 | 0.074* | |
H11B | 0.0405 | 0.7820 | 0.5303 | 0.074* | |
H11C | 0.0928 | 0.8997 | 0.5027 | 0.074* | |
C12 | 0.0884 (4) | 0.7124 (3) | 0.29398 (15) | 0.0359 (6) | |
C13 | 0.5517 (3) | 0.6020 (2) | 0.37315 (13) | 0.0271 (5) | |
H13A | 0.6226 | 0.6640 | 0.3681 | 0.032* | |
C14 | 0.6207 (3) | 0.5118 (2) | 0.41019 (14) | 0.0301 (6) | |
C15 | 0.5159 (4) | 0.4201 (2) | 0.41719 (15) | 0.0338 (6) | |
H15A | 0.5577 | 0.3580 | 0.4426 | 0.041* | |
C16 | 0.3498 (4) | 0.4201 (2) | 0.38681 (15) | 0.0327 (6) | |
C17 | 0.2927 (3) | 0.5142 (2) | 0.35133 (14) | 0.0302 (6) | |
H17A | 0.1795 | 0.5143 | 0.3310 | 0.036* | |
C18 | 0.8036 (4) | 0.5150 (3) | 0.44058 (18) | 0.0438 (8) | |
H18A | 0.8610 | 0.5780 | 0.4229 | 0.066* | |
H18B | 0.8597 | 0.4455 | 0.4308 | 0.066* | |
H18C | 0.8082 | 0.5234 | 0.4876 | 0.066* | |
C19 | 0.2334 (5) | 0.3204 (3) | 0.3905 (2) | 0.0502 (9) | |
H19A | 0.1371 | 0.3421 | 0.4127 | 0.075* | |
H19B | 0.2955 | 0.2601 | 0.4146 | 0.075* | |
H19C | 0.1928 | 0.2948 | 0.3466 | 0.075* | |
C5B | 0.504 (3) | 0.7126 (18) | 0.2293 (10) | 0.037 (4) | 0.36 (2) |
H5B | 0.5845 | 0.6539 | 0.2323 | 0.044* | 0.36 (2) |
C3B | 0.378 (4) | 0.8790 (12) | 0.2436 (9) | 0.050 (7) | 0.36 (2) |
H3B | 0.3565 | 0.9522 | 0.2577 | 0.059* | 0.36 (2) |
C1B | 0.347 (3) | 0.709 (3) | 0.1933 (16) | 0.050 (7) | 0.36 (2) |
H1B | 0.3025 | 0.6479 | 0.1679 | 0.060* | 0.36 (2) |
C2B | 0.268 (4) | 0.807 (3) | 0.200 (2) | 0.057 (10) | 0.36 (2) |
H2B | 0.1582 | 0.8255 | 0.1795 | 0.068* | 0.36 (2) |
C4B | 0.527 (3) | 0.813 (2) | 0.2600 (8) | 0.035 (4) | 0.36 (2) |
H4B | 0.6244 | 0.8355 | 0.2877 | 0.042* | 0.36 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0240 (2) | 0.0285 (2) | 0.0250 (2) | −0.00165 (14) | 0.00126 (14) | 0.00427 (15) |
Si1 | 0.0278 (4) | 0.0234 (4) | 0.0337 (4) | −0.0008 (3) | 0.0073 (3) | 0.0015 (3) |
O1 | 0.0244 (10) | 0.083 (2) | 0.0576 (16) | −0.0071 (11) | −0.0039 (10) | 0.0015 (15) |
N1 | 0.0257 (10) | 0.0245 (11) | 0.0281 (11) | −0.0001 (8) | 0.0048 (8) | −0.0004 (9) |
C1 | 0.060 (9) | 0.038 (4) | 0.042 (9) | 0.011 (6) | 0.027 (8) | 0.007 (5) |
C2 | 0.041 (5) | 0.058 (7) | 0.020 (3) | −0.011 (5) | −0.006 (3) | 0.006 (5) |
C3 | 0.057 (5) | 0.033 (4) | 0.033 (5) | 0.008 (4) | 0.014 (4) | 0.017 (3) |
C4 | 0.061 (7) | 0.056 (9) | 0.026 (4) | −0.031 (7) | −0.001 (4) | 0.013 (4) |
C5 | 0.029 (4) | 0.064 (10) | 0.041 (9) | −0.002 (7) | 0.007 (5) | 0.017 (7) |
C6 | 0.070 (2) | 0.0309 (17) | 0.055 (2) | 0.0069 (15) | 0.0229 (18) | 0.0076 (15) |
C7 | 0.073 (3) | 0.061 (3) | 0.105 (4) | 0.032 (2) | 0.026 (3) | 0.033 (3) |
C8 | 0.0430 (16) | 0.049 (2) | 0.0372 (17) | −0.0026 (14) | 0.0018 (13) | −0.0077 (15) |
C9 | 0.0429 (19) | 0.073 (3) | 0.061 (2) | −0.0139 (18) | −0.0005 (16) | −0.018 (2) |
C10 | 0.0491 (18) | 0.0362 (16) | 0.0360 (16) | −0.0054 (13) | 0.0106 (13) | 0.0033 (13) |
C11 | 0.057 (2) | 0.054 (2) | 0.0392 (18) | −0.0034 (17) | 0.0162 (15) | 0.0016 (16) |
C12 | 0.0310 (14) | 0.0423 (17) | 0.0329 (15) | −0.0013 (12) | −0.0020 (11) | 0.0049 (13) |
C13 | 0.0278 (12) | 0.0238 (13) | 0.0295 (13) | −0.0014 (10) | 0.0029 (10) | −0.0013 (10) |
C14 | 0.0318 (13) | 0.0286 (14) | 0.0305 (14) | 0.0023 (11) | 0.0056 (10) | −0.0004 (11) |
C15 | 0.0398 (15) | 0.0259 (14) | 0.0371 (16) | 0.0050 (11) | 0.0102 (12) | 0.0052 (12) |
C16 | 0.0357 (14) | 0.0249 (14) | 0.0403 (16) | −0.0032 (11) | 0.0159 (12) | −0.0016 (12) |
C17 | 0.0268 (12) | 0.0287 (14) | 0.0356 (15) | −0.0035 (10) | 0.0055 (10) | −0.0020 (11) |
C18 | 0.0369 (16) | 0.0417 (18) | 0.0496 (19) | 0.0039 (13) | −0.0075 (13) | 0.0058 (15) |
C19 | 0.0484 (18) | 0.0295 (16) | 0.075 (3) | −0.0086 (14) | 0.0170 (17) | 0.0068 (16) |
C5B | 0.042 (8) | 0.042 (8) | 0.028 (7) | −0.001 (7) | 0.009 (5) | −0.001 (6) |
C3B | 0.09 (2) | 0.031 (6) | 0.033 (12) | 0.014 (13) | 0.020 (11) | 0.010 (8) |
C1B | 0.041 (12) | 0.082 (16) | 0.026 (6) | −0.019 (11) | 0.000 (9) | −0.004 (8) |
C2B | 0.030 (7) | 0.08 (3) | 0.05 (2) | −0.008 (13) | −0.006 (10) | 0.036 (17) |
C4B | 0.037 (7) | 0.041 (11) | 0.026 (6) | −0.021 (8) | 0.002 (5) | 0.002 (7) |
Fe1—C1 | 2.120 (16) | C8—H8A | 0.9800 |
Fe1—C1B | 2.12 (3) | C8—H8B | 0.9800 |
Fe1—C2 | 2.10 (2) | C9—H9A | 0.9700 |
Fe1—C2B | 2.04 (4) | C9—H9B | 0.9700 |
Fe1—C3 | 2.102 (9) | C9—H9C | 0.9700 |
Fe1—C3B | 2.068 (15) | C10—C11 | 1.531 (5) |
Fe1—C4 | 2.111 (9) | C10—H10A | 0.9800 |
Fe1—C4B | 2.155 (17) | C10—H10B | 0.9800 |
Fe1—C5 | 2.107 (7) | C11—H11A | 0.9700 |
Fe1—C5B | 2.18 (2) | C11—H11B | 0.9700 |
Fe1—C12 | 1.722 (3) | C11—H11C | 0.9700 |
Fe1—N1 | 1.982 (2) | C13—C14 | 1.387 (4) |
Fe1—Si1 | 2.3341 (9) | C13—H13A | 0.9400 |
Si1—C6 | 1.892 (4) | C14—C15 | 1.388 (4) |
Si1—C10 | 1.895 (3) | C14—C18 | 1.503 (4) |
Si1—C8 | 1.933 (3) | C15—C16 | 1.382 (4) |
O1—C12 | 1.164 (4) | C15—H15A | 0.9400 |
N1—C13 | 1.349 (3) | C16—C17 | 1.380 (4) |
N1—C17 | 1.353 (3) | C16—C19 | 1.508 (4) |
C1—C5 | 1.382 (14) | C17—H17A | 0.9400 |
C1—C2 | 1.413 (18) | C18—H18A | 0.9700 |
C1—H1A | 0.9400 | C18—H18B | 0.9700 |
C2—C3 | 1.414 (14) | C18—H18C | 0.9700 |
C2—H2A | 0.9400 | C19—H19A | 0.9700 |
C3—C4 | 1.412 (11) | C19—H19B | 0.9700 |
C3—H3A | 0.9400 | C19—H19C | 0.9700 |
C4—C5 | 1.396 (14) | C5B—C4B | 1.354 (18) |
C4—H4A | 0.9400 | C5B—C1B | 1.36 (2) |
C5—H5A | 0.9400 | C5B—H5B | 0.9400 |
C6—C7 | 1.520 (6) | C3B—C4B | 1.41 (2) |
C6—H6A | 0.9800 | C3B—C2B | 1.46 (3) |
C6—H6B | 0.9800 | C3B—H3B | 0.9400 |
C7—H7A | 0.9700 | C1B—C2B | 1.33 (4) |
C7—H7B | 0.9700 | C1B—H1B | 0.9400 |
C7—H7C | 0.9700 | C2B—H2B | 0.9400 |
C8—C9 | 1.490 (5) | C4B—H4B | 0.9400 |
C12—Fe1—N1 | 96.84 (12) | C5—C4—Fe1 | 70.5 (5) |
C12—Fe1—C2B | 94.8 (9) | C3—C4—Fe1 | 70.1 (6) |
N1—Fe1—C2B | 145.1 (10) | C5—C4—H4A | 126.5 |
C12—Fe1—C3B | 120.3 (9) | C3—C4—H4A | 126.5 |
N1—Fe1—C3B | 142.8 (9) | Fe1—C4—H4A | 124.5 |
C2B—Fe1—C3B | 41.6 (8) | C1—C5—C4 | 109.5 (7) |
C12—Fe1—C2 | 91.0 (6) | C1—C5—Fe1 | 71.4 (7) |
N1—Fe1—C2 | 134.6 (5) | C4—C5—Fe1 | 70.8 (5) |
C2B—Fe1—C2 | 12.4 (10) | C1—C5—H5A | 125.3 |
C3B—Fe1—C2 | 53.1 (7) | C4—C5—H5A | 125.3 |
C12—Fe1—C3 | 101.3 (4) | Fe1—C5—H5A | 124.1 |
N1—Fe1—C3 | 160.7 (3) | C7—C6—Si1 | 114.5 (3) |
C2B—Fe1—C3 | 26.9 (9) | C7—C6—H6A | 108.6 |
C3B—Fe1—C3 | 20.6 (7) | Si1—C6—H6A | 108.6 |
C2—Fe1—C3 | 39.3 (4) | C7—C6—H6B | 108.6 |
C12—Fe1—C5 | 155.3 (4) | Si1—C6—H6B | 108.6 |
N1—Fe1—C5 | 95.9 (3) | H6A—C6—H6B | 107.6 |
C2B—Fe1—C5 | 63.4 (10) | C6—C7—H7A | 109.5 |
C3B—Fe1—C5 | 50.9 (6) | C6—C7—H7B | 109.5 |
C2—Fe1—C5 | 65.2 (7) | H7A—C7—H7B | 109.5 |
C3—Fe1—C5 | 64.9 (3) | C6—C7—H7C | 109.5 |
C12—Fe1—C4 | 138.3 (5) | H7A—C7—H7C | 109.5 |
N1—Fe1—C4 | 124.3 (5) | H7B—C7—H7C | 109.5 |
C2B—Fe1—C4 | 56.1 (9) | C9—C8—Si1 | 118.2 (3) |
C3B—Fe1—C4 | 18.7 (6) | C9—C8—H8A | 107.8 |
C2—Fe1—C4 | 65.9 (6) | Si1—C8—H8A | 107.8 |
C3—Fe1—C4 | 39.2 (3) | C9—C8—H8B | 107.8 |
C5—Fe1—C4 | 38.7 (4) | Si1—C8—H8B | 107.8 |
C12—Fe1—C1B | 106.6 (7) | H8A—C8—H8B | 107.1 |
N1—Fe1—C1B | 107.8 (9) | C8—C9—H9A | 109.5 |
C2B—Fe1—C1B | 37.4 (11) | C8—C9—H9B | 109.5 |
C3B—Fe1—C1B | 65.6 (10) | H9A—C9—H9B | 109.5 |
C2—Fe1—C1B | 28.6 (9) | C8—C9—H9C | 109.5 |
C3—Fe1—C1B | 60.7 (9) | H9A—C9—H9C | 109.5 |
C5—Fe1—C1B | 49.1 (7) | H9B—C9—H9C | 109.5 |
C4—Fe1—C1B | 69.7 (9) | C11—C10—Si1 | 116.9 (2) |
C12—Fe1—C1 | 118.2 (5) | C11—C10—H10A | 108.1 |
N1—Fe1—C1 | 100.5 (4) | Si1—C10—H10A | 108.1 |
C2B—Fe1—C1 | 45.6 (10) | C11—C10—H10B | 108.1 |
C3B—Fe1—C1 | 65.1 (5) | Si1—C10—H10B | 108.1 |
C2—Fe1—C1 | 39.1 (5) | H10A—C10—H10B | 107.3 |
C3—Fe1—C1 | 65.0 (4) | C10—C11—H11A | 109.5 |
C5—Fe1—C1 | 38.2 (4) | C10—C11—H11B | 109.5 |
C4—Fe1—C1 | 64.8 (5) | H11A—C11—H11B | 109.5 |
C1B—Fe1—C1 | 12.5 (6) | C10—C11—H11C | 109.5 |
C12—Fe1—C4B | 158.5 (7) | H11A—C11—H11C | 109.5 |
N1—Fe1—C4B | 104.2 (7) | H11B—C11—H11C | 109.5 |
C2B—Fe1—C4B | 65.2 (10) | O1—C12—Fe1 | 176.5 (3) |
C3B—Fe1—C4B | 39.1 (7) | N1—C13—C14 | 124.1 (2) |
C2—Fe1—C4B | 71.0 (8) | N1—C13—H13A | 117.9 |
C3—Fe1—C4B | 57.3 (6) | C14—C13—H13A | 117.9 |
C5—Fe1—C4B | 18.4 (3) | C13—C14—C15 | 117.7 (3) |
C4—Fe1—C4B | 22.7 (5) | C13—C14—C18 | 120.1 (3) |
C1B—Fe1—C4B | 62.7 (8) | C15—C14—C18 | 122.1 (3) |
C1—Fe1—C4B | 53.7 (5) | C16—C15—C14 | 119.9 (3) |
C12—Fe1—C5B | 141.8 (6) | C16—C15—H15A | 120.1 |
N1—Fe1—C5B | 88.8 (6) | C14—C15—H15A | 120.1 |
C2B—Fe1—C5B | 62.7 (12) | C17—C16—C15 | 118.0 (3) |
C3B—Fe1—C5B | 63.8 (6) | C17—C16—C19 | 120.1 (3) |
C2—Fe1—C5B | 60.2 (8) | C15—C16—C19 | 121.9 (3) |
C3—Fe1—C5B | 72.9 (6) | N1—C17—C16 | 124.2 (3) |
C5—Fe1—C5B | 18.1 (3) | N1—C17—H17A | 117.9 |
C4—Fe1—C5B | 55.1 (5) | C16—C17—H17A | 117.9 |
C1B—Fe1—C5B | 36.9 (6) | C14—C18—H18A | 109.5 |
C1—Fe1—C5B | 24.5 (6) | C14—C18—H18B | 109.5 |
C4B—Fe1—C5B | 36.4 (5) | H18A—C18—H18B | 109.5 |
C12—Fe1—Si1 | 84.43 (11) | C14—C18—H18C | 109.5 |
N1—Fe1—Si1 | 88.91 (7) | H18A—C18—H18C | 109.5 |
C2B—Fe1—Si1 | 124.9 (10) | H18B—C18—H18C | 109.5 |
C3B—Fe1—Si1 | 92.6 (5) | C16—C19—H19A | 109.5 |
C2—Fe1—Si1 | 136.4 (5) | C16—C19—H19B | 109.5 |
C3—Fe1—Si1 | 99.2 (3) | H19A—C19—H19B | 109.5 |
C5—Fe1—Si1 | 116.9 (5) | C16—C19—H19C | 109.5 |
C4—Fe1—Si1 | 89.5 (3) | H19A—C19—H19C | 109.5 |
C1B—Fe1—Si1 | 158.3 (9) | H19B—C19—H19C | 109.5 |
C1—Fe1—Si1 | 153.7 (4) | C4B—C5B—C1B | 110 (3) |
C4B—Fe1—Si1 | 100.3 (5) | C4B—C5B—Fe1 | 70.7 (13) |
C5B—Fe1—Si1 | 133.6 (6) | C1B—C5B—Fe1 | 68.8 (19) |
C6—Si1—C10 | 106.40 (16) | C4B—C5B—H5B | 125.1 |
C6—Si1—C8 | 104.32 (18) | C1B—C5B—H5B | 125.1 |
C10—Si1—C8 | 101.00 (16) | Fe1—C5B—H5B | 127.0 |
C6—Si1—Fe1 | 115.32 (13) | C4B—C3B—C2B | 103.8 (16) |
C10—Si1—Fe1 | 112.46 (11) | C4B—C3B—Fe1 | 73.8 (9) |
C8—Si1—Fe1 | 115.91 (11) | C2B—C3B—Fe1 | 68.0 (17) |
C13—N1—C17 | 116.0 (2) | C4B—C3B—H3B | 128.1 |
C13—N1—Fe1 | 121.50 (18) | C2B—C3B—H3B | 128.1 |
C17—N1—Fe1 | 122.45 (18) | Fe1—C3B—H3B | 122.0 |
C5—C1—C2 | 108.3 (10) | C2B—C1B—C5B | 109 (3) |
C5—C1—Fe1 | 70.4 (7) | C2B—C1B—Fe1 | 68 (2) |
C2—C1—Fe1 | 69.7 (11) | C5B—C1B—Fe1 | 74.3 (17) |
C5—C1—H1A | 125.8 | C2B—C1B—H1B | 125.4 |
C2—C1—H1A | 125.8 | C5B—C1B—H1B | 125.4 |
Fe1—C1—H1A | 125.7 | Fe1—C1B—H1B | 123.8 |
C1—C2—C3 | 106.8 (14) | C1B—C2B—C3B | 109 (2) |
C1—C2—Fe1 | 71.2 (11) | C1B—C2B—Fe1 | 75 (2) |
C3—C2—Fe1 | 70.4 (10) | C3B—C2B—Fe1 | 70.4 (15) |
C1—C2—H2A | 126.6 | C1B—C2B—H2B | 125.7 |
C3—C2—H2A | 126.6 | C3B—C2B—H2B | 125.7 |
Fe1—C2—H2A | 123.5 | Fe1—C2B—H2B | 121.1 |
C4—C3—C2 | 108.4 (13) | C5B—C4B—C3B | 108.6 (19) |
C4—C3—Fe1 | 70.8 (6) | C5B—C4B—Fe1 | 73.0 (13) |
C2—C3—Fe1 | 70.3 (11) | C3B—C4B—Fe1 | 67.1 (9) |
C4—C3—H3A | 125.8 | C5B—C4B—H4B | 125.7 |
C2—C3—H3A | 125.8 | C3B—C4B—H4B | 125.7 |
Fe1—C3—H3A | 124.8 | Fe1—C4B—H4B | 125.7 |
C5—C4—C3 | 107.0 (9) | ||
C12—Fe1—Si1—C6 | −85.62 (18) | C2—C1—C5—Fe1 | 59.6 (14) |
C2B—Fe1—Si1—C6 | 6.3 (11) | C3—C4—C5—C1 | 0.4 (12) |
C3B—Fe1—Si1—C6 | 34.6 (9) | Fe1—C4—C5—C1 | 61.3 (8) |
C3—Fe1—Si1—C6 | 14.9 (4) | C3—C4—C5—Fe1 | −60.9 (7) |
C5—Fe1—Si1—C6 | 81.4 (3) | C12—Fe1—C5—C1 | −21.1 (17) |
C4—Fe1—Si1—C6 | 53.0 (5) | N1—Fe1—C5—C1 | 99.6 (8) |
C1B—Fe1—Si1—C6 | 36.5 (19) | C2B—Fe1—C5—C1 | −51.0 (12) |
C1—Fe1—Si1—C6 | 65.5 (9) | C3B—Fe1—C5—C1 | −99.0 (10) |
C4B—Fe1—Si1—C6 | 73.2 (7) | C2—Fe1—C5—C1 | −37.4 (6) |
C5B—Fe1—Si1—C6 | 90.1 (8) | C3—Fe1—C5—C1 | −80.9 (6) |
C12—Fe1—Si1—C10 | 36.62 (17) | C4—Fe1—C5—C1 | −119.3 (8) |
N1—Fe1—Si1—C10 | −60.36 (14) | C1B—Fe1—C5—C1 | −8.9 (15) |
C2B—Fe1—Si1—C10 | 128.6 (11) | C4B—Fe1—C5—C1 | −142 (2) |
C3B—Fe1—Si1—C10 | 156.8 (9) | C5B—Fe1—C5—C1 | 32 (2) |
C2—Fe1—Si1—C10 | 122.1 (9) | Si1—Fe1—C5—C1 | −168.7 (7) |
C3—Fe1—Si1—C10 | 137.2 (4) | C12—Fe1—C5—C4 | 98.2 (15) |
C5—Fe1—Si1—C10 | −156.4 (3) | N1—Fe1—C5—C4 | −141.2 (7) |
C1B—Fe1—Si1—C10 | 158.7 (19) | C2B—Fe1—C5—C4 | 68.2 (10) |
C1—Fe1—Si1—C10 | −172.3 (9) | C3B—Fe1—C5—C4 | 20.3 (8) |
C4B—Fe1—Si1—C10 | −164.6 (7) | C2—Fe1—C5—C4 | 81.9 (6) |
C5B—Fe1—Si1—C10 | −147.7 (8) | C3—Fe1—C5—C4 | 38.3 (5) |
C12—Fe1—Si1—C8 | 152.11 (17) | C1B—Fe1—C5—C4 | 110.4 (12) |
N1—Fe1—Si1—C8 | 55.13 (14) | C1—Fe1—C5—C4 | 119.3 (8) |
C2B—Fe1—Si1—C8 | −115.9 (11) | C4B—Fe1—C5—C4 | −23.0 (18) |
C3B—Fe1—Si1—C8 | −87.7 (9) | C5B—Fe1—C5—C4 | 151 (2) |
C2—Fe1—Si1—C8 | −122.4 (9) | Si1—Fe1—C5—C4 | −49.4 (7) |
C3—Fe1—Si1—C8 | −107.3 (4) | C10—Si1—C6—C7 | −60.7 (3) |
C5—Fe1—Si1—C8 | −40.9 (3) | C8—Si1—C6—C7 | −167.0 (3) |
C4—Fe1—Si1—C8 | −69.2 (5) | Fe1—Si1—C6—C7 | 64.7 (3) |
C1B—Fe1—Si1—C8 | −85.8 (19) | C6—Si1—C8—C9 | −67.1 (3) |
C1—Fe1—Si1—C8 | −56.8 (9) | Fe1—Si1—C8—C9 | 60.8 (3) |
C4B—Fe1—Si1—C8 | −49.1 (7) | C6—Si1—C10—C11 | −56.4 (3) |
C5B—Fe1—Si1—C8 | −32.2 (8) | C8—Si1—C10—C11 | 52.3 (3) |
C12—Fe1—N1—C13 | −160.4 (2) | C12—Fe1—C5B—C4B | 144.2 (14) |
C2B—Fe1—N1—C13 | 91.0 (16) | N1—Fe1—C5B—C4B | −116.3 (17) |
C3B—Fe1—N1—C13 | 16.7 (8) | C2B—Fe1—C5B—C4B | 84.6 (18) |
C2—Fe1—N1—C13 | 101.4 (8) | C3B—Fe1—C5B—C4B | 37.7 (14) |
C3—Fe1—N1—C13 | 39.4 (12) | C2—Fe1—C5B—C4B | 98.4 (17) |
C5—Fe1—N1—C13 | 40.8 (5) | C3—Fe1—C5B—C4B | 57.6 (15) |
C4—Fe1—N1—C13 | 12.5 (5) | C5—Fe1—C5B—C4B | −3.0 (14) |
C1B—Fe1—N1—C13 | 89.6 (8) | C4—Fe1—C5B—C4B | 18.4 (12) |
C1—Fe1—N1—C13 | 79.1 (5) | C1B—Fe1—C5B—C4B | 121 (3) |
C4B—Fe1—N1—C13 | 24.2 (5) | C1—Fe1—C5B—C4B | 125 (2) |
C5B—Fe1—N1—C13 | 57.4 (6) | Si1—Fe1—C5B—C4B | −29 (2) |
Si1—Fe1—N1—C13 | −76.2 (2) | C12—Fe1—C5B—C1B | 23 (2) |
C12—Fe1—N1—C17 | 21.6 (2) | N1—Fe1—C5B—C1B | 122.4 (19) |
C2B—Fe1—N1—C17 | −87.1 (16) | C2B—Fe1—C5B—C1B | −36.8 (18) |
C3B—Fe1—N1—C17 | −161.3 (8) | C3B—Fe1—C5B—C1B | −84 (2) |
C2—Fe1—N1—C17 | −76.6 (8) | C2—Fe1—C5B—C1B | −22.9 (18) |
C3—Fe1—N1—C17 | −138.6 (12) | C3—Fe1—C5B—C1B | −63.7 (18) |
C5—Fe1—N1—C17 | −137.2 (5) | C5—Fe1—C5B—C1B | −124 (3) |
C4—Fe1—N1—C17 | −165.5 (5) | C4—Fe1—C5B—C1B | −103 (2) |
C1B—Fe1—N1—C17 | −88.4 (8) | C4B—Fe1—C5B—C1B | −121 (3) |
C1—Fe1—N1—C17 | −98.9 (5) | Si1—Fe1—C5B—C1B | −150.2 (17) |
C4B—Fe1—N1—C17 | −153.9 (5) | C12—Fe1—C3B—C4B | −171.8 (9) |
C5B—Fe1—N1—C17 | −120.6 (6) | N1—Fe1—C3B—C4B | 11.5 (16) |
Si1—Fe1—N1—C17 | 105.8 (2) | C2B—Fe1—C3B—C4B | −112.6 (17) |
C12—Fe1—C1—C5 | 170.2 (7) | C2—Fe1—C3B—C4B | −106.2 (11) |
N1—Fe1—C1—C5 | −86.1 (8) | C3—Fe1—C3B—C4B | −147.3 (18) |
C2B—Fe1—C1—C5 | 103.3 (14) | C5—Fe1—C3B—C4B | −20.0 (6) |
C3B—Fe1—C1—C5 | 57.7 (9) | C4—Fe1—C3B—C4B | 22.4 (15) |
C2—Fe1—C1—C5 | 119.2 (11) | C1B—Fe1—C3B—C4B | −76.1 (10) |
C3—Fe1—C1—C5 | 80.4 (6) | C1—Fe1—C3B—C4B | −62.3 (8) |
C4—Fe1—C1—C5 | 37.0 (5) | C5B—Fe1—C3B—C4B | −35.1 (10) |
C1B—Fe1—C1—C5 | 147 (6) | Si1—Fe1—C3B—C4B | 103.1 (11) |
C4B—Fe1—C1—C5 | 13.8 (8) | C12—Fe1—C3B—C2B | −59.2 (18) |
C5B—Fe1—C1—C5 | −23.4 (12) | N1—Fe1—C3B—C2B | 124 (2) |
Si1—Fe1—C1—C5 | 23.3 (16) | C2—Fe1—C3B—C2B | 6 (2) |
C12—Fe1—C1—C2 | 50.9 (11) | C3—Fe1—C3B—C2B | −34.7 (18) |
N1—Fe1—C1—C2 | 154.7 (10) | C5—Fe1—C3B—C2B | 92.6 (16) |
C2B—Fe1—C1—C2 | −15.9 (17) | C4—Fe1—C3B—C2B | 135 (2) |
C3B—Fe1—C1—C2 | −61.5 (11) | C1B—Fe1—C3B—C2B | 36.5 (16) |
C3—Fe1—C1—C2 | −38.8 (8) | C1—Fe1—C3B—C2B | 50.3 (16) |
C5—Fe1—C1—C2 | −119.2 (11) | C4B—Fe1—C3B—C2B | 112.6 (17) |
C4—Fe1—C1—C2 | −82.2 (9) | C5B—Fe1—C3B—C2B | 77.5 (17) |
C1B—Fe1—C1—C2 | 28 (5) | Si1—Fe1—C3B—C2B | −144.3 (18) |
C4B—Fe1—C1—C2 | −105.4 (11) | Fe1—C5B—C1B—C2B | 59 (3) |
C5B—Fe1—C1—C2 | −142.6 (16) | C4B—C5B—C1B—Fe1 | −59 (2) |
Si1—Fe1—C1—C2 | −95.9 (16) | C12—Fe1—C1B—C2B | 75.7 (19) |
Fe1—C1—C2—C3 | 61.8 (14) | C3B—Fe1—C1B—C2B | −40.6 (16) |
C5—C1—C2—Fe1 | −60.0 (11) | C2—Fe1—C1B—C2B | 16 (2) |
C12—Fe1—C2—C1 | −136.8 (10) | C3—Fe1—C1B—C2B | −18.2 (15) |
N1—Fe1—C2—C1 | −36.2 (14) | C5—Fe1—C1B—C2B | −99 (2) |
C2B—Fe1—C2—C1 | 115 (7) | C4—Fe1—C1B—C2B | −60.4 (17) |
C3B—Fe1—C2—C1 | 95.0 (12) | C1—Fe1—C1B—C2B | −125 (6) |
C3—Fe1—C2—C1 | 116.4 (15) | C4B—Fe1—C1B—C2B | −84.1 (18) |
C5—Fe1—C2—C1 | 36.5 (8) | C5B—Fe1—C1B—C2B | −119 (3) |
C4—Fe1—C2—C1 | 79.1 (9) | Si1—Fe1—C1B—C2B | −43 (3) |
C1B—Fe1—C2—C1 | −12 (2) | C12—Fe1—C1B—C5B | −165.5 (15) |
C4B—Fe1—C2—C1 | 55.2 (9) | N1—Fe1—C1B—C5B | −62.4 (19) |
C5B—Fe1—C2—C1 | 16.9 (7) | C2B—Fe1—C1B—C5B | 119 (3) |
Si1—Fe1—C2—C1 | 140.2 (8) | C3B—Fe1—C1B—C5B | 78.2 (17) |
C12—Fe1—C2—C3 | 106.8 (10) | C2—Fe1—C1B—C5B | 135 (3) |
N1—Fe1—C2—C3 | −152.6 (7) | C3—Fe1—C1B—C5B | 100.7 (18) |
C3B—Fe1—C2—C3 | −21.4 (8) | C5—Fe1—C1B—C5B | 19.8 (11) |
C5—Fe1—C2—C3 | −80.0 (9) | C4—Fe1—C1B—C5B | 58.4 (15) |
C4—Fe1—C2—C3 | −37.3 (9) | C1—Fe1—C1B—C5B | −6 (4) |
C1B—Fe1—C2—C3 | −129 (2) | C4B—Fe1—C1B—C5B | 34.7 (15) |
C1—Fe1—C2—C3 | −116.4 (15) | Si1—Fe1—C1B—C5B | 76 (3) |
C4B—Fe1—C2—C3 | −61.2 (10) | C5B—C1B—C2B—C3B | −1 (4) |
C5B—Fe1—C2—C3 | −99.5 (11) | Fe1—C1B—C2B—C3B | 63 (2) |
Si1—Fe1—C2—C3 | 23.8 (15) | C5B—C1B—C2B—Fe1 | −63 (2) |
Fe1—C2—C3—C4 | 60.8 (10) | Fe1—C3B—C2B—C1B | −65 (3) |
C1—C2—C3—Fe1 | −62.3 (14) | C4B—C3B—C2B—Fe1 | 65.9 (12) |
C12—Fe1—C3—C4 | 163.8 (9) | C12—Fe1—C2B—C1B | −111.3 (18) |
N1—Fe1—C3—C4 | −36.3 (19) | C3B—Fe1—C2B—C1B | 117 (2) |
C2B—Fe1—C3—C4 | −118 (2) | C2—Fe1—C2B—C1B | −39 (6) |
C3B—Fe1—C3—C4 | 5.2 (14) | C3—Fe1—C2B—C1B | 143 (3) |
C2—Fe1—C3—C4 | −118.7 (14) | C5—Fe1—C2B—C1B | 56.6 (15) |
C5—Fe1—C3—C4 | −37.8 (7) | C4—Fe1—C2B—C1B | 100.9 (19) |
C1B—Fe1—C3—C4 | −93.3 (10) | C1—Fe1—C2B—C1B | 14.3 (14) |
C1—Fe1—C3—C4 | −80.1 (8) | C4B—Fe1—C2B—C1B | 76.9 (16) |
C4B—Fe1—C3—C4 | −18.7 (7) | C5B—Fe1—C2B—C1B | 36.3 (15) |
C5B—Fe1—C3—C4 | −55.2 (9) | Si1—Fe1—C2B—C1B | 162.1 (14) |
Si1—Fe1—C3—C4 | 77.7 (9) | C12—Fe1—C2B—C3B | 131.9 (16) |
C12—Fe1—C3—C2 | −77.5 (11) | N1—Fe1—C2B—C3B | −119 (2) |
N1—Fe1—C3—C2 | 82.4 (18) | C2—Fe1—C2B—C3B | −156 (8) |
C2B—Fe1—C3—C2 | 1 (3) | C3—Fe1—C2B—C3B | 26.3 (12) |
C3B—Fe1—C3—C2 | 123.9 (19) | C5—Fe1—C2B—C3B | −60.2 (13) |
C5—Fe1—C3—C2 | 80.9 (11) | C4—Fe1—C2B—C3B | −15.8 (10) |
C4—Fe1—C3—C2 | 118.7 (14) | C1B—Fe1—C2B—C3B | −117 (2) |
C1B—Fe1—C3—C2 | 25.4 (12) | C1—Fe1—C2B—C3B | −102.4 (18) |
C1—Fe1—C3—C2 | 38.6 (11) | C4B—Fe1—C2B—C3B | −39.9 (11) |
C4B—Fe1—C3—C2 | 100.0 (12) | C5B—Fe1—C2B—C3B | −80.4 (14) |
C5B—Fe1—C3—C2 | 63.5 (11) | Si1—Fe1—C2B—C3B | 45 (2) |
Si1—Fe1—C3—C2 | −163.6 (11) | Fe1—C5B—C4B—C3B | −57.9 (13) |
Fe1—C3—C4—C5 | 61.2 (6) | C1B—C5B—C4B—Fe1 | 58 (2) |
C2—C3—C4—Fe1 | −60.5 (13) | Fe1—C3B—C4B—C5B | 61.5 (16) |
C12—Fe1—C4—C5 | −141.5 (8) | C2B—C3B—C4B—Fe1 | −61.8 (19) |
N1—Fe1—C4—C5 | 49.1 (7) | C12—Fe1—C4B—C5B | −100 (2) |
C2B—Fe1—C4—C5 | −88.5 (13) | N1—Fe1—C4B—C5B | 67.7 (17) |
C3B—Fe1—C4—C5 | −122.9 (19) | C2B—Fe1—C4B—C5B | −77.0 (18) |
C2—Fe1—C4—C5 | −79.8 (7) | C3B—Fe1—C4B—C5B | −119.5 (19) |
C3—Fe1—C4—C5 | −117.3 (9) | C2—Fe1—C4B—C5B | −65.1 (15) |
C1B—Fe1—C4—C5 | −49.1 (8) | C3—Fe1—C4B—C5B | −106.4 (17) |
C1—Fe1—C4—C5 | −36.6 (5) | C4—Fe1—C4B—C5B | −138 (2) |
C4B—Fe1—C4—C5 | 18.6 (13) | C1B—Fe1—C4B—C5B | −35.3 (16) |
C5B—Fe1—C4—C5 | −10.4 (8) | C1—Fe1—C4B—C5B | −25.1 (13) |
Si1—Fe1—C4—C5 | 137.4 (7) | Si1—Fe1—C4B—C5B | 159.1 (16) |
C12—Fe1—C4—C3 | −24.3 (11) | C12—Fe1—C4B—C3B | 20 (2) |
N1—Fe1—C4—C3 | 166.3 (7) | N1—Fe1—C4B—C3B | −172.9 (11) |
C2B—Fe1—C4—C3 | 28.7 (12) | C2B—Fe1—C4B—C3B | 42.5 (11) |
C3B—Fe1—C4—C3 | −5.7 (15) | C2—Fe1—C4B—C3B | 54.3 (10) |
C2—Fe1—C4—C3 | 37.5 (8) | C3—Fe1—C4B—C3B | 13.0 (9) |
C5—Fe1—C4—C3 | 117.3 (9) | C5—Fe1—C4B—C3B | 122 (2) |
C1B—Fe1—C4—C3 | 68.2 (9) | C4—Fe1—C4B—C3B | −18.5 (13) |
C1—Fe1—C4—C3 | 80.7 (7) | C1B—Fe1—C4B—C3B | 84.2 (12) |
C4B—Fe1—C4—C3 | 135.8 (16) | C1—Fe1—C4B—C3B | 94.4 (10) |
C5B—Fe1—C4—C3 | 106.9 (11) | C5B—Fe1—C4B—C3B | 119.5 (19) |
Si1—Fe1—C4—C3 | −105.3 (9) | Si1—Fe1—C4B—C3B | −81.4 (11) |
Fe1—C1—C5—C4 | −60.9 (6) |