Carbon­yl(η⁵-cyclo­penta­dien­yl)(3,5-dimethyl­pyridine-κN)(triethyl­silyl)iron(II)

In the title compound, [Fe(C₅H₅)(C₆H₁₅Si)(C₇H₉N)(CO)], the Fe atom is coordinated by carbonyl, 3,5-dimethyl­pyridine, triethyl­silyl and cyclo­penta­dienyl ligands in a typical piano-stool structure. The Fe—Si and Fe—N distances are 2.3341 (9) and 1.982 (2) Å, respectively.

Key indicators

• Single-crystal X-ray study
• T = 203 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.054
• wR factor = 0.147
• Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.89 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.69 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

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.

Carbonyl(η⁵-cyclopentadienyl)(3,5-dimethylpyridine- κN)(triethylsilyl)iron(II)

Crystal data

[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) Å^3	0.25 × 0.08 × 0.05 mm
Z = 4

Data collection

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

Refinement on F^2	6 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.054	w = 1/[σ^2(Fo^2) + (0.0851P)^2 + 2.4759P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 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

Special details

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).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

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)