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A diffraction system has been constructed at the Synchrotron Radiation Centre at Ritsumeikan University, in which a wide-band parallel X-ray beam is produced by reflection from the depth-graded multilayer monochromator. The band width is 600 eV and the monochromator is useful in the photon energy range from 6500 to 7700 eV. In diffraction patterns of an oscillating single crystal recorded using the beam, Bragg reflections appear in an elongated form on an imaging-plate detector and, if the absorption edge of an atom in the crystal is included in the band, a characteristic intensity profile is seen due to anomalous dispersion. As an application of the system, the absolute configuration was determined for a newly synthesized compound, 4-(1-hydroxyethyl)phenylferrocene, C18H18FeO, with an enantiomorphic structure, choosing the Fe atoms as anomalous scatterers. In the intensity profiles of the Friedel pairs of reflections, clear contrast between the pair was observed at the absorption edge, leading unequivocally to the S form. Further possible application of the wide-bandpass parallel beam is discussed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S002188980302630X/ko0008sup1.cif
Contains datablocks global, I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S002188980302630X/ko0008Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S002188980302630X/ko0008IIsup3.hkl
Contains datablock II

CCDC references: 233155; 233156

Computing details top

For both compounds, data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); cell refinement: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); data reduction: CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2001). Program(s) used to solve structure: SIR92 (Altomare et al., 1994) for (I); PATTY in DIRDIF92 (Beurskens et al., 1992) for (II). For both compounds, program(s) used to refine structure: CRYSTALS (Watkin et al., 1996); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2001).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
(I) top
Crystal data top
C18H18FeOF(000) = 1280.0
Mr = 306.17Dx = 1.407 Mg m3
Monoclinic, C2Cu Kα radiation, λ = 1.54178 Å
Hall symbol: C 2yCell parameters from 25 reflections
a = 29.033 (2) Åθ = 9.1–15.4°
b = 5.943 (2) ŵ = 8.29 mm1
c = 16.753 (2) ÅT = 296 K
β = 90.562 (7)°Plate, orange
V = 2890.5 (11) Å30.80 × 0.12 × 0.04 mm
Z = 8
Data collection top
Rigaku AFC5R
diffractometer
Rint = 0.035
ω–2θ scansθmax = 70.1°
Absorption correction: numerical
(NUMABS; Higashi, 1999)
h = 235
Tmin = 0.194, Tmax = 0.718k = 72
4415 measured reflectionsl = 2020
4012 independent reflections3 standard reflections every 150 reflections
3411 reflections with F2 > 2.0σ(F2) intensity decay: 2.7%
Refinement top
Refinement on F2(Δ/σ)max < 0.001
R[F2 > 2σ(F2)] = 0.029Δρmax = 0.43 e Å3
wR(F2) = 0.066Δρmin = 0.49 e Å3
S = 1.00Extinction correction: Larson (1970)
4012 reflectionsExtinction coefficient: 19.8 (1)
398 parametersAbsolute structure: Flack (1983); 920 Friedel pairs
H-atom parameters constrainedAbsolute structure parameter: 0.021 (5)
w = 1/[0.0002Fo2 + 1.8σ2(Fo) + 0.14]/(4Fo2)
Crystal data top
C18H18FeOV = 2890.5 (11) Å3
Mr = 306.17Z = 8
Monoclinic, C2Cu Kα radiation
a = 29.033 (2) ŵ = 8.29 mm1
b = 5.943 (2) ÅT = 296 K
c = 16.753 (2) Å0.80 × 0.12 × 0.04 mm
β = 90.562 (7)°
Data collection top
Rigaku AFC5R
diffractometer
3411 reflections with F2 > 2.0σ(F2)
Absorption correction: numerical
(NUMABS; Higashi, 1999)
Rint = 0.035
Tmin = 0.194, Tmax = 0.7183 standard reflections every 150 reflections
4415 measured reflections intensity decay: 2.7%
4012 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.029H-atom parameters constrained
wR(F2) = 0.066Δρmax = 0.43 e Å3
S = 1.00Δρmin = 0.49 e Å3
4012 reflectionsAbsolute structure: Flack (1983); 920 Friedel pairs
398 parametersAbsolute structure parameter: 0.021 (5)
Special details top

Refinement. Refinement using reflections with F2 > −3.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.021337 (14)0.62363 (19)0.72488 (2)0.03896 (14)
Fe20.370385 (14)0.60971 (19)0.97368 (2)0.03833 (14)
O10.20576 (7)0.1364 (7)0.44793 (12)0.0619 (8)
O20.23755 (9)0.2899 (5)0.59523 (13)0.0563 (9)
C10.02028 (11)0.5039 (7)0.61012 (19)0.0379 (10)
C20.00165 (12)0.3507 (8)0.66230 (19)0.0470 (11)
C30.03908 (13)0.4591 (9)0.6994 (2)0.0570 (14)
C40.04062 (12)0.6815 (9)0.6701 (2)0.0586 (14)
C50.00414 (11)0.7107 (8)0.61551 (19)0.0475 (11)
C60.08847 (11)0.6505 (10)0.7592 (2)0.0579 (13)
C70.06428 (14)0.5115 (8)0.8130 (2)0.0614 (14)
C80.02828 (12)0.6432 (10)0.84595 (18)0.0582 (13)
C90.03029 (13)0.8581 (9)0.8129 (2)0.0574 (13)
C100.06734 (13)0.8649 (8)0.7591 (2)0.0543 (12)
C110.06068 (11)0.4592 (7)0.55913 (18)0.0372 (9)
C120.09415 (9)0.6210 (9)0.54547 (17)0.0425 (9)
C130.13180 (11)0.5736 (9)0.49721 (18)0.0444 (10)
C140.13688 (11)0.3647 (7)0.46242 (18)0.0392 (10)
C150.10351 (11)0.2055 (7)0.47566 (19)0.0455 (10)
C160.06586 (12)0.2503 (7)0.52340 (19)0.0440 (11)
C170.17855 (12)0.3120 (8)0.4121 (2)0.0500 (12)
C180.16506 (13)0.2321 (8)0.32924 (19)0.0688 (15)
C190.30413 (11)0.4959 (7)0.95855 (19)0.0394 (10)
C200.33142 (11)0.3397 (8)1.00253 (19)0.0455 (11)
C210.34776 (13)0.4469 (9)1.0726 (2)0.0542 (13)
C220.33173 (12)0.6682 (9)1.0729 (2)0.0582 (14)
C230.30471 (10)0.7032 (8)1.00257 (19)0.0481 (11)
C240.40070 (13)0.6181 (13)0.8658 (2)0.0698 (14)
C250.42720 (18)0.4907 (10)0.9195 (4)0.092 (2)
C260.43983 (12)0.6385 (16)0.9819 (3)0.093 (2)
C270.42095 (16)0.8452 (11)0.9665 (3)0.0735 (17)
C280.39720 (14)0.8341 (10)0.8949 (3)0.0650 (15)
C290.28025 (10)0.4585 (7)0.88146 (18)0.0373 (9)
C300.24824 (9)0.6159 (9)0.85231 (16)0.0411 (8)
C310.22519 (10)0.5709 (8)0.78052 (19)0.0443 (11)
C320.23295 (11)0.3838 (8)0.73678 (19)0.0424 (10)
C330.26408 (12)0.2279 (8)0.7663 (2)0.0514 (12)
C340.28733 (12)0.2645 (7)0.8377 (2)0.0490 (12)
C350.20704 (12)0.3392 (8)0.65892 (19)0.0494 (11)
C360.17451 (13)0.1428 (11)0.6654 (2)0.0831 (16)
H10.00790.19970.67060.056*
H20.05890.39530.73810.068*
H30.06210.79430.68490.070*
H40.00330.84450.58750.057*
H50.11420.6060.72830.069*
H60.07070.35850.82500.073*
H70.00620.5930.88340.070*
H80.00960.97780.82380.069*
H90.07610.99170.72840.065*
H100.090920.76570.56880.051*
H110.15500.68350.48860.053*
H120.10670.06190.45140.055*
H130.04270.13970.53130.053*
H140.19700.44340.40710.060*
H150.14760.34180.30100.083*
H160.19180.19510.29950.083*
H170.14690.10070.33640.083*
H180.212950.17310.49050.074*
H190.33720.18840.98750.054*
H200.36750.38211.11180.065*
H210.33880.77701.11260.070*
H220.28970.83870.98720.058*
H230.38720.5650.81750.084*
H240.43640.3380.91430.111*
H250.45750.6011.02810.112*
H260.42370.9750.99930.088*
H270.38030.9530.87040.078*
H280.242490.74940.88170.049*
H290.20340.67680.76060.053*
H300.26930.09290.73740.062*
H310.30880.15660.85740.059*
H320.18930.46890.64590.059*
H330.15260.1690.70610.100*
H340.15890.1200.61590.099*
H350.19220.0130.67820.100*
H360.250230.39520.58910.067*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0310 (2)0.0526 (4)0.0333 (2)0.0008 (4)0.00065 (17)0.0033 (4)
Fe20.0283 (2)0.0525 (4)0.0343 (2)0.0017 (4)0.00271 (16)0.0005 (4)
O10.0534 (13)0.088 (3)0.0446 (12)0.0256 (19)0.0082 (10)0.0167 (18)
O20.0592 (16)0.069 (2)0.0408 (13)0.0140 (15)0.0023 (12)0.0011 (13)
C10.0345 (16)0.047 (3)0.0326 (16)0.0005 (17)0.0020 (13)0.0041 (16)
C20.0464 (19)0.050 (3)0.0452 (19)0.011 (2)0.0001 (15)0.004 (2)
C30.0407 (19)0.085 (4)0.046 (2)0.023 (2)0.0078 (16)0.011 (2)
C40.0307 (16)0.095 (5)0.050 (2)0.009 (2)0.0034 (15)0.006 (2)
C50.0405 (17)0.063 (3)0.0387 (17)0.004 (2)0.0047 (14)0.0006 (19)
C60.0340 (15)0.089 (5)0.0509 (19)0.003 (2)0.0086 (14)0.021 (3)
C70.066 (2)0.069 (4)0.049 (2)0.015 (2)0.0225 (19)0.005 (2)
C80.061 (2)0.082 (4)0.0320 (15)0.003 (3)0.0006 (14)0.006 (2)
C90.052 (2)0.070 (4)0.050 (2)0.007 (2)0.0049 (17)0.022 (2)
C100.049 (2)0.060 (3)0.055 (2)0.015 (2)0.0034 (17)0.013 (2)
C110.0378 (16)0.046 (3)0.0279 (14)0.0005 (17)0.0014 (12)0.0003 (16)
C120.0447 (15)0.036 (2)0.0473 (16)0.003 (2)0.0070 (13)0.003 (2)
C130.0422 (15)0.047 (3)0.0446 (16)0.008 (2)0.0069 (13)0.003 (2)
C140.0386 (16)0.046 (3)0.0330 (15)0.0067 (18)0.0007 (13)0.0030 (18)
C150.0504 (19)0.045 (3)0.0410 (17)0.004 (2)0.0024 (15)0.0070 (18)
C160.0418 (18)0.048 (3)0.0422 (18)0.0080 (18)0.0028 (15)0.0009 (18)
C170.0438 (19)0.064 (3)0.0417 (19)0.006 (2)0.0021 (15)0.003 (2)
C180.057 (2)0.114 (5)0.0364 (18)0.014 (3)0.0027 (16)0.009 (2)
C190.0287 (15)0.054 (3)0.0356 (16)0.0026 (16)0.0057 (13)0.0005 (18)
C200.0412 (17)0.053 (3)0.0419 (18)0.0046 (19)0.0019 (15)0.0088 (19)
C210.045 (2)0.083 (4)0.0346 (18)0.010 (2)0.0027 (15)0.009 (2)
C220.0416 (18)0.098 (5)0.0350 (16)0.005 (2)0.0075 (14)0.014 (2)
C230.0318 (15)0.068 (3)0.0451 (18)0.0048 (18)0.0093 (14)0.013 (2)
C240.061 (2)0.101 (4)0.0479 (19)0.025 (4)0.0251 (17)0.007 (4)
C250.074 (3)0.061 (4)0.142 (5)0.022 (3)0.074 (4)0.018 (4)
C260.0265 (15)0.162 (7)0.091 (3)0.004 (4)0.0006 (18)0.041 (5)
C270.068 (3)0.091 (5)0.062 (3)0.038 (3)0.007 (2)0.002 (3)
C280.053 (2)0.078 (4)0.064 (3)0.004 (3)0.018 (2)0.023 (3)
C290.0297 (14)0.048 (3)0.0339 (16)0.0032 (16)0.0020 (12)0.0028 (17)
C300.0398 (14)0.041 (2)0.0431 (15)0.004 (2)0.0038 (12)0.001 (2)
C310.0333 (14)0.053 (3)0.0469 (16)0.002 (2)0.0013 (12)0.014 (2)
C320.0352 (16)0.056 (3)0.0359 (16)0.0046 (19)0.0014 (13)0.0092 (19)
C330.052 (2)0.055 (3)0.0469 (19)0.008 (2)0.0095 (16)0.007 (2)
C340.0480 (19)0.051 (3)0.048 (2)0.0147 (19)0.0122 (16)0.0021 (19)
C350.0407 (17)0.069 (3)0.0381 (18)0.003 (2)0.0062 (14)0.008 (2)
C360.069 (2)0.123 (5)0.057 (2)0.047 (4)0.0199 (18)0.024 (3)
Geometric parameters (Å, º) top
Fe1—C12.050 (3)C24—C281.377 (8)
Fe1—C22.040 (4)C25—C261.411 (8)
Fe1—C32.050 (4)C26—C271.369 (9)
Fe1—C42.040 (4)C27—C281.379 (6)
Fe1—C52.036 (3)C29—C301.403 (5)
Fe1—C62.033 (3)C29—C341.382 (5)
Fe1—C72.035 (4)C30—C311.396 (4)
Fe1—C82.040 (3)C31—C321.352 (6)
Fe1—C92.044 (4)C32—C331.383 (5)
Fe1—C102.038 (4)C32—C351.523 (4)
Fe2—C192.052 (3)C33—C341.385 (4)
Fe2—C202.025 (4)C35—C361.506 (6)
Fe2—C212.033 (4)O1—H180.77
Fe2—C222.044 (3)O2—H360.73
Fe2—C232.049 (3)C2—H10.95
Fe2—C242.018 (3)C3—H20.95
Fe2—C252.019 (4)C4—H30.95
Fe2—C262.027 (4)C5—H40.95
Fe2—C272.033 (5)C6—H50.95
Fe2—C282.036 (4)C7—H60.95
O1—C171.437 (5)C8—H70.95
O2—C351.424 (4)C9—H80.95
C1—C21.418 (5)C10—H90.95
C1—C51.422 (5)C12—H100.95
C1—C111.482 (4)C13—H110.95
C2—C31.412 (5)C15—H120.95
C3—C41.410 (6)C16—H130.95
C4—C51.417 (5)C17—H140.95
C6—C71.414 (6)C18—H150.95
C6—C101.414 (7)C18—H160.95
C7—C81.422 (6)C18—H170.95
C8—C91.394 (7)C20—H190.95
C9—C101.410 (5)C21—H200.95
C11—C121.388 (5)C22—H210.95
C11—C161.387 (5)C23—H220.95
C12—C131.395 (4)C24—H230.95
C13—C141.380 (6)C25—H240.95
C14—C151.374 (5)C26—H250.95
C14—C171.514 (4)C27—H260.95
C15—C161.387 (4)C28—H270.95
C17—C181.515 (4)C30—H280.95
C19—C201.422 (5)C31—H290.95
C19—C231.436 (5)C33—H300.95
C19—C291.477 (4)C34—H310.95
C20—C211.413 (5)C35—H320.95
C21—C221.395 (6)C36—H330.95
C22—C231.424 (5)C36—H340.95
C24—C251.400 (7)C36—H350.95
C1—Fe1—C240.56 (14)Fe2—C19—C2068.6 (2)
C1—Fe1—C368.52 (14)Fe2—C19—C2369.37 (19)
C2—Fe1—C340.41 (16)C20—C19—C23106.9 (3)
C1—Fe1—C468.39 (14)Fe2—C19—C29126.1 (2)
C2—Fe1—C467.68 (18)C20—C19—C29127.5 (4)
C3—Fe1—C440.32 (17)C23—C19—C29125.6 (3)
C1—Fe1—C540.73 (14)Fe2—C20—C1970.6 (2)
C2—Fe1—C568.00 (17)Fe2—C20—C2169.9 (2)
C3—Fe1—C568.34 (16)C19—C20—C21108.5 (4)
C4—Fe1—C540.68 (13)Fe2—C21—C2069.3 (2)
C1—Fe1—C6107.34 (14)Fe2—C21—C2270.4 (2)
C2—Fe1—C6121.05 (19)C20—C21—C22108.6 (4)
C3—Fe1—C6155.9 (2)Fe2—C22—C2169.6 (2)
C4—Fe1—C6162.3 (2)Fe2—C22—C2369.83 (18)
C5—Fe1—C6124.98 (15)C21—C22—C23108.4 (4)
C1—Fe1—C7124.75 (16)Fe2—C23—C1969.64 (19)
C2—Fe1—C7107.91 (18)Fe2—C23—C2269.45 (19)
C3—Fe1—C7120.81 (19)C19—C23—C22107.6 (4)
C4—Fe1—C7155.86 (18)Fe2—C24—C2569.7 (2)
C5—Fe1—C7161.90 (15)Fe2—C24—C2870.8 (2)
C1—Fe1—C8162.3 (2)C25—C24—C28108.6 (5)
C2—Fe1—C8125.8 (2)Fe2—C25—C2469.7 (2)
C3—Fe1—C8108.10 (16)Fe2—C25—C2669.9 (2)
C4—Fe1—C8121.04 (15)C24—C25—C26106.0 (6)
C5—Fe1—C8155.78 (18)Fe2—C26—C2569.3 (3)
C1—Fe1—C9156.07 (18)Fe2—C26—C2770.5 (3)
C2—Fe1—C9162.11 (16)C25—C26—C27108.6 (5)
C3—Fe1—C9125.33 (17)Fe2—C27—C2670.1 (3)
C4—Fe1—C9108.36 (18)Fe2—C27—C2870.3 (3)
C5—Fe1—C9121.2 (2)C26—C27—C28108.4 (5)
C1—Fe1—C10120.80 (14)Fe2—C28—C2469.4 (3)
C2—Fe1—C10156.10 (15)Fe2—C28—C2770.0 (3)
C3—Fe1—C10162.1 (2)C24—C28—C27108.3 (5)
C4—Fe1—C10125.5 (2)C19—C29—C30120.5 (3)
C5—Fe1—C10107.81 (18)C19—C29—C34121.2 (3)
C6—Fe1—C740.68 (16)C30—C29—C34118.2 (3)
C6—Fe1—C868.23 (14)C29—C30—C31118.8 (4)
C7—Fe1—C840.85 (16)C30—C31—C32122.9 (4)
C6—Fe1—C968.13 (17)C31—C32—C33118.0 (3)
C7—Fe1—C968.11 (18)C31—C32—C35121.6 (4)
C8—Fe1—C939.91 (19)C33—C32—C35120.4 (4)
C6—Fe1—C1040.65 (19)C32—C33—C34121.0 (4)
C7—Fe1—C1068.34 (19)C29—C34—C33121.0 (4)
C8—Fe1—C1067.78 (18)O2—C35—C32111.8 (3)
C9—Fe1—C1040.42 (14)O2—C35—C36106.8 (4)
C19—Fe2—C2040.81 (14)C32—C35—C36112.2 (3)
C19—Fe2—C2168.52 (14)C17—O1—H18108.8
C20—Fe2—C2140.75 (15)C35—O2—H36104.3
C19—Fe2—C2268.59 (14)Fe1—C2—H1125.6
C20—Fe2—C2268.17 (18)C1—C2—H1124.4
C21—Fe2—C2240.03 (17)C3—C2—H1126.3
C19—Fe2—C2340.99 (14)Fe1—C3—H2124.8
C20—Fe2—C2368.59 (18)C2—C3—H2126.3
C21—Fe2—C2368.15 (16)C4—C3—H2126.5
C22—Fe2—C2340.72 (13)Fe1—C4—H3125.4
C19—Fe2—C24108.30 (16)C3—C4—H3126.2
C20—Fe2—C24118.9 (2)C5—C4—H3125.3
C21—Fe2—C24152.7 (3)Fe1—C5—H4125.1
C22—Fe2—C24166.3 (3)C1—C5—H4125.2
C23—Fe2—C24128.31 (18)C4—C5—H4126.7
C19—Fe2—C25126.7 (2)Fe1—C6—H5125.5
C20—Fe2—C25106.9 (2)C7—C6—H5125.7
C21—Fe2—C25118.1 (2)C10—C6—H5126.3
C22—Fe2—C25152.0 (2)Fe1—C7—H6125.8
C23—Fe2—C25165.4 (2)C6—C7—H6126.7
C19—Fe2—C26165.2 (3)C8—C7—H6126.0
C20—Fe2—C26127.5 (3)Fe1—C8—H7125.3
C21—Fe2—C26108.32 (19)C7—C8—H7126.2
C22—Fe2—C26119.0 (2)C9—C8—H7125.4
C23—Fe2—C26152.7 (3)Fe1—C9—H8124.9
C19—Fe2—C27153.7 (2)C8—C9—H8125.5
C20—Fe2—C27164.88 (19)C10—C9—H8126.1
C21—Fe2—C27127.96 (17)Fe1—C10—H9125.8
C22—Fe2—C27109.48 (19)C6—C10—H9126.6
C23—Fe2—C27120.1 (2)C9—C10—H9125.5
C19—Fe2—C28119.98 (16)C11—C12—H10119.2
C20—Fe2—C28153.11 (17)C13—C12—H10120.2
C21—Fe2—C28165.6 (2)C12—C13—H11120.6
C22—Fe2—C28129.2 (2)C14—C13—H11118.4
C23—Fe2—C28109.77 (18)C14—C15—H12118.6
C24—Fe2—C2540.6 (2)C16—C15—H12120.0
C24—Fe2—C2667.42 (18)C11—C16—H13118.7
C25—Fe2—C2640.8 (2)C15—C16—H13120.6
C24—Fe2—C2767.0 (2)O1—C17—H14109.0
C25—Fe2—C2767.7 (2)C14—C17—H14109.5
C26—Fe2—C2739.4 (3)C18—C17—H14108.4
C24—Fe2—C2839.7 (2)C17—C18—H15111.9
C25—Fe2—C2867.6 (2)C17—C18—H16110.3
C26—Fe2—C2866.6 (2)H15—C18—H16109.4
C27—Fe2—C2839.63 (17)C17—C18—H17106.3
Fe1—C1—C269.3 (2)H15—C18—H17109.5
Fe1—C1—C569.1 (2)H16—C18—H17109.4
C2—C1—C5106.8 (3)Fe2—C20—H19125.9
Fe1—C1—C11126.7 (2)C19—C20—H19125.5
C2—C1—C11127.1 (4)C21—C20—H19126.0
C5—C1—C11126.1 (3)Fe2—C21—H20124.0
Fe1—C2—C170.1 (2)C20—C21—H20126.0
Fe1—C2—C370.2 (2)C22—C21—H20125.3
C1—C2—C3109.3 (4)Fe2—C22—H21124.8
Fe1—C3—C269.4 (2)C21—C22—H21125.1
Fe1—C3—C469.5 (2)C23—C22—H21126.4
C2—C3—C4107.3 (4)Fe2—C23—H22126.2
Fe1—C4—C370.2 (2)C19—C23—H22125.8
Fe1—C4—C569.5 (2)C22—C23—H22126.6
C3—C4—C5108.5 (4)Fe2—C24—H23125.0
Fe1—C5—C170.2 (2)C25—C24—H23126.0
Fe1—C5—C469.8 (2)C28—C24—H23125.4
C1—C5—C4108.1 (4)Fe2—C25—H24127.5
Fe1—C6—C769.7 (2)C24—C25—H24127.7
Fe1—C6—C1069.9 (2)C26—C25—H24126.2
C7—C6—C10108.0 (4)Fe2—C26—H25124.2
Fe1—C7—C669.6 (2)C25—C26—H25126.2
Fe1—C7—C869.8 (2)C27—C26—H25125.1
C6—C7—C8107.3 (4)Fe2—C27—H26125.6
Fe1—C8—C769.39 (19)C26—C27—H26126.1
Fe1—C8—C970.2 (2)C28—C27—H26125.4
C7—C8—C9108.4 (4)Fe2—C28—H27124.6
Fe1—C9—C869.9 (3)C24—C28—H27125.4
Fe1—C9—C1069.6 (2)C27—C28—H27126.2
C8—C9—C10108.4 (4)C29—C30—H28119.7
Fe1—C10—C669.5 (2)C31—C30—H28121.5
Fe1—C10—C970.0 (2)C30—C31—H29119.1
C6—C10—C9107.9 (4)C32—C31—H29117.9
C1—C11—C12122.0 (4)C32—C33—H30119.4
C1—C11—C16120.0 (3)C34—C33—H30119.6
C12—C11—C16118.0 (3)C29—C34—H31118.6
C11—C12—C13120.6 (4)C33—C34—H31120.4
C12—C13—C14120.9 (4)O2—C35—H32109.5
C13—C14—C15118.2 (3)C32—C35—H32108.5
C13—C14—C17120.7 (4)C36—C35—H32107.9
C15—C14—C17121.1 (4)C35—C36—H33110.5
C14—C15—C16121.5 (4)C35—C36—H34110.1
C11—C16—C15120.7 (4)H33—C36—H34109.5
O1—C17—C14110.9 (3)C35—C36—H35108.1
O1—C17—C18106.9 (3)H33—C36—H35109.4
C14—C17—C18112.0 (3)H34—C36—H35109.2
C2—Fe1—C1—C20.0 (2)C19—Fe2—C22—C2338.1 (2)
C2—Fe1—C1—C5118.3 (3)C20—Fe2—C22—C2137.6 (2)
C2—Fe1—C1—C11121.5 (4)C20—Fe2—C22—C2382.1 (2)
C3—Fe1—C1—C237.0 (2)C21—Fe2—C22—C210.0 (3)
C3—Fe1—C1—C581.3 (2)C21—Fe2—C22—C23119.7 (3)
C3—Fe1—C1—C11158.5 (3)C23—Fe2—C22—C21119.7 (3)
C4—Fe1—C1—C280.5 (2)C23—Fe2—C22—C230.0 (2)
C4—Fe1—C1—C537.8 (2)C24—Fe2—C22—C21161.1 (7)
C4—Fe1—C1—C11158.0 (3)C24—Fe2—C22—C2341.3 (8)
C5—Fe1—C1—C2118.3 (3)C25—Fe2—C22—C2147.4 (8)
C5—Fe1—C1—C50.0 (2)C25—Fe2—C22—C23167.2 (8)
C5—Fe1—C1—C11120.2 (4)C26—Fe2—C22—C2184.2 (4)
C6—Fe1—C1—C2117.8 (3)C26—Fe2—C22—C23156.1 (4)
C6—Fe1—C1—C5123.9 (3)C27—Fe2—C22—C21126.4 (4)
C6—Fe1—C1—C113.7 (4)C27—Fe2—C22—C23113.9 (3)
C7—Fe1—C1—C276.4 (3)C28—Fe2—C22—C21166.4 (4)
C7—Fe1—C1—C5165.3 (3)C28—Fe2—C22—C2373.8 (4)
C7—Fe1—C1—C1145.1 (5)C19—Fe2—C23—C190.0 (2)
C8—Fe1—C1—C245.2 (9)C19—Fe2—C23—C22118.9 (3)
C8—Fe1—C1—C5163.7 (4)C20—Fe2—C23—C1938.0 (2)
C8—Fe1—C1—C1176.2 (6)C20—Fe2—C23—C2281.0 (2)
C9—Fe1—C1—C2167.2 (3)C21—Fe2—C23—C1982.0 (2)
C9—Fe1—C1—C548.9 (7)C21—Fe2—C23—C2237.0 (2)
C9—Fe1—C1—C1171.3 (8)C22—Fe2—C23—C19118.9 (3)
C10—Fe1—C1—C2160.1 (3)C22—Fe2—C23—C220.0 (2)
C10—Fe1—C1—C581.6 (3)C24—Fe2—C23—C1972.6 (4)
C10—Fe1—C1—C1138.6 (5)C24—Fe2—C23—C22168.5 (4)
C1—Fe1—C2—C10.0 (2)C25—Fe2—C23—C1936.7 (10)
C1—Fe1—C2—C3120.3 (3)C25—Fe2—C23—C22155.6 (8)
C3—Fe1—C2—C1120.3 (3)C26—Fe2—C23—C19169.7 (9)
C3—Fe1—C2—C30.0 (3)C26—Fe2—C23—C2250.8 (8)
C4—Fe1—C2—C182.4 (2)C27—Fe2—C23—C19155.8 (4)
C4—Fe1—C2—C337.9 (2)C27—Fe2—C23—C2285.3 (4)
C5—Fe1—C2—C138.3 (2)C28—Fe2—C23—C19113.3 (3)
C5—Fe1—C2—C382.0 (3)C28—Fe2—C23—C22127.7 (3)
C6—Fe1—C2—C180.3 (3)C19—Fe2—C24—C25125.6 (3)
C6—Fe1—C2—C3159.4 (3)C19—Fe2—C24—C28115.2 (3)
C7—Fe1—C2—C1122.9 (3)C20—Fe2—C24—C2582.3 (4)
C7—Fe1—C2—C3116.8 (3)C20—Fe2—C24—C28158.5 (3)
C8—Fe1—C2—C1164.6 (3)C21—Fe2—C24—C2547.1 (7)
C8—Fe1—C2—C375.1 (4)C21—Fe2—C24—C28166.4 (6)
C9—Fe1—C2—C1163.0 (9)C22—Fe2—C24—C25159.8 (6)
C9—Fe1—C2—C342.7 (9)C22—Fe2—C24—C2840.7 (7)
C10—Fe1—C2—C146.1 (7)C23—Fe2—C24—C25166.8 (4)
C10—Fe1—C2—C3166.4 (7)C23—Fe2—C24—C2873.9 (4)
C1—Fe1—C3—C237.1 (2)C25—Fe2—C24—C250.0 (4)
C1—Fe1—C3—C481.5 (3)C25—Fe2—C24—C28119.2 (5)
C2—Fe1—C3—C20.0 (2)C26—Fe2—C24—C2539.2 (3)
C2—Fe1—C3—C4118.6 (4)C26—Fe2—C24—C2880.0 (3)
C4—Fe1—C3—C2118.6 (4)C27—Fe2—C24—C2582.1 (4)
C4—Fe1—C3—C40.0 (3)C27—Fe2—C24—C2837.1 (3)
C5—Fe1—C3—C281.1 (3)C28—Fe2—C24—C25119.2 (4)
C5—Fe1—C3—C437.5 (2)C28—Fe2—C24—C280.0 (3)
C6—Fe1—C3—C247.4 (7)C19—Fe2—C25—C2474.4 (4)
C6—Fe1—C3—C4166.1 (3)C19—Fe2—C25—C26168.9 (4)
C7—Fe1—C3—C281.5 (3)C20—Fe2—C25—C24114.9 (3)
C7—Fe1—C3—C4159.9 (3)C20—Fe2—C25—C26128.4 (4)
C8—Fe1—C3—C2124.4 (3)C21—Fe2—C25—C24157.6 (4)
C8—Fe1—C3—C4117.0 (3)C21—Fe2—C25—C2685.8 (4)
C9—Fe1—C3—C2165.2 (4)C22—Fe2—C25—C24170.0 (6)
C9—Fe1—C3—C476.2 (4)C22—Fe2—C25—C2653.3 (7)
C10—Fe1—C3—C2161.9 (4)C23—Fe2—C25—C2445.0 (10)
C10—Fe1—C3—C443.4 (5)C23—Fe2—C25—C26161.9 (8)
C1—Fe1—C4—C381.8 (3)C24—Fe2—C25—C240.0 (3)
C1—Fe1—C4—C537.9 (2)C24—Fe2—C25—C26116.7 (5)
C2—Fe1—C4—C338.0 (2)C26—Fe2—C25—C24116.7 (5)
C2—Fe1—C4—C581.7 (2)C26—Fe2—C25—C260.0 (4)
C3—Fe1—C4—C30.0 (3)C27—Fe2—C25—C2480.1 (3)
C3—Fe1—C4—C5119.7 (3)C27—Fe2—C25—C2636.6 (3)
C5—Fe1—C4—C3119.7 (3)C28—Fe2—C25—C2437.1 (3)
C5—Fe1—C4—C50.0 (2)C28—Fe2—C25—C2679.6 (4)
C6—Fe1—C4—C3161.1 (9)C19—Fe2—C26—C2537.4 (10)
C6—Fe1—C4—C541.4 (9)C19—Fe2—C26—C27156.9 (7)
C7—Fe1—C4—C346.1 (7)C20—Fe2—C26—C2570.9 (4)
C7—Fe1—C4—C5165.8 (7)C20—Fe2—C26—C27169.4 (4)
C8—Fe1—C4—C381.4 (3)C21—Fe2—C26—C25112.1 (4)
C8—Fe1—C4—C5158.8 (3)C21—Fe2—C26—C27128.2 (4)
C9—Fe1—C4—C3123.4 (3)C22—Fe2—C26—C25154.5 (4)
C9—Fe1—C4—C5116.9 (3)C22—Fe2—C26—C2785.8 (4)
C10—Fe1—C4—C3165.0 (4)C23—Fe2—C26—C25170.2 (6)
C10—Fe1—C4—C575.3 (4)C23—Fe2—C26—C2750.5 (7)
C1—Fe1—C5—C10.0 (2)C24—Fe2—C26—C2539.0 (3)
C1—Fe1—C5—C4119.0 (3)C24—Fe2—C26—C2780.7 (4)
C2—Fe1—C5—C138.1 (2)C25—Fe2—C26—C250.0 (4)
C2—Fe1—C5—C480.9 (3)C25—Fe2—C26—C27119.7 (5)
C3—Fe1—C5—C181.8 (2)C27—Fe2—C26—C25119.7 (5)
C3—Fe1—C5—C437.2 (2)C27—Fe2—C26—C270.0 (3)
C4—Fe1—C5—C1119.0 (3)C28—Fe2—C26—C2582.3 (4)
C4—Fe1—C5—C40.0 (3)C28—Fe2—C26—C2737.4 (3)
C6—Fe1—C5—C175.2 (3)C19—Fe2—C27—C26166.8 (6)
C6—Fe1—C5—C4165.8 (4)C19—Fe2—C27—C2847.7 (7)
C7—Fe1—C5—C142.2 (9)C20—Fe2—C27—C2633.9 (9)
C7—Fe1—C5—C4161.2 (9)C20—Fe2—C27—C28153.0 (6)
C8—Fe1—C5—C1167.9 (7)C21—Fe2—C27—C2671.2 (5)
C8—Fe1—C5—C448.9 (7)C21—Fe2—C27—C28169.6 (4)
C9—Fe1—C5—C1159.1 (3)C22—Fe2—C27—C26112.3 (4)
C9—Fe1—C5—C481.9 (3)C22—Fe2—C27—C28128.6 (3)
C10—Fe1—C5—C1116.8 (3)C23—Fe2—C27—C26155.9 (4)
C10—Fe1—C5—C4124.2 (3)C23—Fe2—C27—C2885.0 (4)
C1—Fe1—C6—C7123.6 (3)C24—Fe2—C27—C2682.0 (4)
C1—Fe1—C6—C10117.4 (3)C24—Fe2—C27—C2837.2 (3)
C2—Fe1—C6—C781.4 (3)C25—Fe2—C27—C2637.8 (4)
C2—Fe1—C6—C10159.5 (3)C25—Fe2—C27—C2881.3 (3)
C3—Fe1—C6—C747.5 (7)C26—Fe2—C27—C260.0 (4)
C3—Fe1—C6—C10166.5 (3)C26—Fe2—C27—C28119.1 (5)
C4—Fe1—C6—C7163.3 (9)C28—Fe2—C27—C26119.1 (5)
C4—Fe1—C6—C1044.1 (6)C28—Fe2—C27—C280.0 (3)
C5—Fe1—C6—C7164.9 (3)C19—Fe2—C28—C2482.7 (4)
C5—Fe1—C6—C1076.0 (3)C19—Fe2—C28—C27157.7 (3)
C7—Fe1—C6—C70.0 (3)C20—Fe2—C28—C2445.3 (6)
C7—Fe1—C6—C10119.1 (4)C20—Fe2—C28—C27164.9 (6)
C8—Fe1—C6—C738.3 (2)C21—Fe2—C28—C24154.1 (5)
C8—Fe1—C6—C1080.8 (3)C21—Fe2—C28—C2734.5 (7)
C9—Fe1—C6—C781.4 (3)C22—Fe2—C28—C24168.48 (18)
C9—Fe1—C6—C1037.7 (2)C22—Fe2—C28—C2771.9 (4)
C10—Fe1—C6—C7119.1 (4)C23—Fe2—C28—C24126.8 (3)
C10—Fe1—C6—C100.0 (3)C23—Fe2—C28—C27113.7 (3)
C1—Fe1—C7—C675.5 (3)C24—Fe2—C28—C240.0 (3)
C1—Fe1—C7—C8166.1 (3)C24—Fe2—C28—C27119.6 (4)
C2—Fe1—C7—C6117.1 (3)C25—Fe2—C28—C2437.9 (3)
C2—Fe1—C7—C8124.5 (3)C25—Fe2—C28—C2781.7 (4)
C3—Fe1—C7—C6159.5 (4)C26—Fe2—C28—C2482.4 (4)
C3—Fe1—C7—C882.1 (4)C26—Fe2—C28—C2737.2 (3)
C4—Fe1—C7—C6167.6 (7)C27—Fe2—C28—C24119.6 (4)
C4—Fe1—C7—C849.2 (7)C27—Fe2—C28—C270.0 (3)
C5—Fe1—C7—C643.3 (9)Fe1—C1—C2—Fe10.00 (2)
C5—Fe1—C7—C8161.7 (8)Fe1—C1—C2—C359.4 (3)
C6—Fe1—C7—C60.0 (3)C5—C1—C2—Fe159.2 (3)
C6—Fe1—C7—C8118.4 (4)C5—C1—C2—C30.2 (4)
C8—Fe1—C7—C6118.4 (4)C11—C1—C2—Fe1121.1 (4)
C8—Fe1—C7—C80.0 (3)C11—C1—C2—C3179.5 (3)
C9—Fe1—C7—C681.5 (3)Fe1—C1—C5—Fe10.00 (2)
C9—Fe1—C7—C836.9 (2)Fe1—C1—C5—C459.7 (3)
C10—Fe1—C7—C637.8 (2)C2—C1—C5—Fe159.4 (3)
C10—Fe1—C7—C880.6 (3)C2—C1—C5—C40.4 (4)
C1—Fe1—C8—C740.5 (8)C11—C1—C5—Fe1121.0 (3)
C1—Fe1—C8—C9160.2 (8)C11—C1—C5—C4179.3 (3)
C2—Fe1—C8—C775.2 (3)Fe1—C1—C11—C1253.2 (4)
C2—Fe1—C8—C9165.1 (3)Fe1—C1—C11—C16126.8 (3)
C3—Fe1—C8—C7116.5 (3)C2—C1—C11—C12143.9 (4)
C3—Fe1—C8—C9123.9 (3)C2—C1—C11—C1636.1 (6)
C4—Fe1—C8—C7158.8 (3)C5—C1—C11—C1236.5 (5)
C4—Fe1—C8—C981.6 (3)C5—C1—C11—C16143.5 (4)
C5—Fe1—C8—C7166.2 (6)Fe1—C2—C3—Fe10.00 (2)
C5—Fe1—C8—C946.6 (7)Fe1—C2—C3—C459.4 (3)
C6—Fe1—C8—C738.1 (2)C1—C2—C3—Fe159.4 (3)
C6—Fe1—C8—C981.5 (3)C1—C2—C3—C40.1 (4)
C7—Fe1—C8—C70.0 (3)Fe1—C3—C4—Fe10.00 (2)
C7—Fe1—C8—C9119.6 (4)Fe1—C3—C4—C559.1 (3)
C9—Fe1—C8—C7119.6 (4)C2—C3—C4—Fe159.4 (3)
C9—Fe1—C8—C90.0 (3)C2—C3—C4—C50.3 (4)
C10—Fe1—C8—C782.1 (3)Fe1—C4—C5—Fe10.00 (2)
C10—Fe1—C8—C937.5 (3)Fe1—C4—C5—C159.9 (2)
C1—Fe1—C9—C8165.3 (6)C3—C4—C5—Fe159.5 (3)
C1—Fe1—C9—C1045.7 (6)C3—C4—C5—C10.4 (5)
C2—Fe1—C9—C842.7 (9)Fe1—C6—C7—Fe10.00 (2)
C2—Fe1—C9—C10162.3 (8)Fe1—C6—C7—C859.8 (3)
C3—Fe1—C9—C875.3 (4)C10—C6—C7—Fe159.6 (3)
C3—Fe1—C9—C10165.1 (4)C10—C6—C7—C80.2 (5)
C4—Fe1—C9—C8116.7 (3)Fe1—C6—C10—Fe10.00 (2)
C4—Fe1—C9—C10123.6 (3)Fe1—C6—C10—C959.7 (3)
C5—Fe1—C9—C8159.6 (3)C7—C6—C10—Fe159.5 (3)
C5—Fe1—C9—C1080.8 (3)C7—C6—C10—C90.1 (5)
C6—Fe1—C9—C881.8 (3)Fe1—C7—C8—Fe10.00 (2)
C6—Fe1—C9—C1037.9 (2)Fe1—C7—C8—C959.5 (3)
C7—Fe1—C9—C837.8 (3)C6—C7—C8—Fe159.7 (3)
C7—Fe1—C9—C1081.8 (3)C6—C7—C8—C90.2 (5)
C8—Fe1—C9—C80.0 (3)Fe1—C8—C9—Fe10.00 (2)
C8—Fe1—C9—C10119.6 (4)Fe1—C8—C9—C1059.1 (3)
C10—Fe1—C9—C8119.6 (4)C7—C8—C9—Fe159.0 (3)
C10—Fe1—C9—C100.0 (3)C7—C8—C9—C100.1 (5)
C1—Fe1—C10—C680.7 (3)Fe1—C9—C10—Fe10.00 (2)
C1—Fe1—C10—C9160.3 (3)Fe1—C9—C10—C659.4 (3)
C2—Fe1—C10—C647.6 (7)C8—C9—C10—Fe159.3 (3)
C2—Fe1—C10—C9166.7 (6)C8—C9—C10—C60.0 (5)
C3—Fe1—C10—C6162.1 (4)C1—C11—C12—C13179.9 (3)
C3—Fe1—C10—C943.1 (6)C16—C11—C12—C130.0 (5)
C4—Fe1—C10—C6164.84 (19)C1—C11—C16—C15179.8 (3)
C4—Fe1—C10—C976.1 (4)C12—C11—C16—C150.1 (5)
C5—Fe1—C10—C6123.4 (3)C11—C12—C13—C140.5 (5)
C5—Fe1—C10—C9117.6 (3)C12—C13—C14—C150.9 (5)
C6—Fe1—C10—C60.0 (3)C12—C13—C14—C17178.2 (3)
C6—Fe1—C10—C9119.0 (4)C13—C14—C15—C160.8 (6)
C7—Fe1—C10—C637.8 (2)C17—C14—C15—C16178.2 (3)
C7—Fe1—C10—C981.2 (3)C13—C14—C17—O1116.3 (4)
C8—Fe1—C10—C682.0 (3)C13—C14—C17—C18124.4 (4)
C8—Fe1—C10—C937.0 (3)C15—C14—C17—O162.8 (4)
C9—Fe1—C10—C6119.0 (4)C15—C14—C17—C1856.6 (5)
C9—Fe1—C10—C90.0 (3)C14—C15—C16—C110.3 (5)
C20—Fe2—C19—C200.0 (2)Fe2—C19—C20—Fe20.00 (2)
C20—Fe2—C19—C23118.8 (3)Fe2—C19—C20—C2160.0 (3)
C20—Fe2—C19—C29121.6 (4)C23—C19—C20—Fe259.0 (2)
C21—Fe2—C19—C2037.8 (2)C23—C19—C20—C210.9 (4)
C21—Fe2—C19—C2381.0 (2)C29—C19—C20—Fe2119.8 (3)
C21—Fe2—C19—C29159.4 (3)C29—C19—C20—C21179.7 (3)
C22—Fe2—C19—C2081.0 (2)Fe2—C19—C23—Fe20.00 (2)
C22—Fe2—C19—C2337.8 (2)Fe2—C19—C23—C2259.3 (2)
C22—Fe2—C19—C29157.5 (3)C20—C19—C23—Fe258.5 (2)
C23—Fe2—C19—C20118.8 (3)C20—C19—C23—C220.8 (4)
C23—Fe2—C19—C230.0 (2)C29—C19—C23—Fe2120.3 (3)
C23—Fe2—C19—C29119.6 (4)C29—C19—C23—C22179.6 (3)
C24—Fe2—C19—C20113.3 (3)Fe2—C19—C29—C30101.7 (3)
C24—Fe2—C19—C23127.9 (3)Fe2—C19—C29—C3480.9 (3)
C24—Fe2—C19—C298.3 (5)C20—C19—C29—C30168.9 (4)
C25—Fe2—C19—C2072.0 (4)C20—C19—C29—C348.5 (6)
C25—Fe2—C19—C23169.2 (5)C23—C19—C29—C3012.5 (5)
C25—Fe2—C19—C2949.6 (6)C23—C19—C29—C34170.1 (3)
C26—Fe2—C19—C2042.3 (8)Fe2—C20—C21—Fe20.00 (2)
C26—Fe2—C19—C23161.1 (7)Fe2—C20—C21—C2259.6 (3)
C26—Fe2—C19—C2979.2 (8)C19—C20—C21—Fe260.4 (3)
C27—Fe2—C19—C20171.8 (8)C19—C20—C21—C220.7 (4)
C27—Fe2—C19—C2353.1 (8)Fe2—C21—C22—Fe20.00 (2)
C27—Fe2—C19—C2966.6 (9)Fe2—C21—C22—C2359.2 (3)
C28—Fe2—C19—C20155.2 (4)C20—C21—C22—Fe259.0 (3)
C28—Fe2—C19—C2386.1 (3)C20—C21—C22—C230.2 (4)
C28—Fe2—C19—C2933.6 (5)Fe2—C22—C23—Fe20.00 (2)
C19—Fe2—C20—C190.0 (2)Fe2—C22—C23—C1959.4 (2)
C19—Fe2—C20—C21119.1 (3)C21—C22—C23—Fe259.1 (3)
C21—Fe2—C20—C19119.1 (3)C21—C22—C23—C190.4 (4)
C21—Fe2—C20—C210.0 (3)Fe2—C24—C25—Fe20.00 (3)
C22—Fe2—C20—C1982.1 (2)Fe2—C24—C25—C2660.8 (4)
C22—Fe2—C20—C2137.0 (2)C28—C24—C25—Fe260.4 (4)
C23—Fe2—C20—C1938.1 (2)C28—C24—C25—C260.4 (6)
C23—Fe2—C20—C2180.9 (2)Fe2—C24—C28—Fe20.00 (2)
C24—Fe2—C20—C1984.8 (4)Fe2—C24—C28—C2759.5 (3)
C24—Fe2—C20—C21156.1 (4)C25—C24—C28—Fe259.7 (4)
C25—Fe2—C20—C19127.2 (4)C25—C24—C28—C270.3 (6)
C25—Fe2—C20—C21113.7 (4)Fe2—C25—C26—Fe20.00 (2)
C26—Fe2—C20—C19167.4 (5)Fe2—C25—C26—C2759.8 (4)
C26—Fe2—C20—C2173.5 (5)C24—C25—C26—Fe260.7 (4)
C27—Fe2—C20—C19166.1 (7)C24—C25—C26—C270.9 (6)
C27—Fe2—C20—C2147.0 (8)Fe2—C26—C27—Fe20.00 (2)
C28—Fe2—C20—C1953.6 (7)Fe2—C26—C27—C2860.1 (3)
C28—Fe2—C20—C21172.7 (3)C25—C26—C27—Fe259.0 (4)
C19—Fe2—C21—C2037.9 (2)C25—C26—C27—C281.1 (6)
C19—Fe2—C21—C2281.9 (3)Fe2—C27—C28—Fe20.00 (2)
C20—Fe2—C21—C200.0 (2)Fe2—C27—C28—C2459.1 (3)
C20—Fe2—C21—C22119.7 (3)C26—C27—C28—Fe259.9 (4)
C22—Fe2—C21—C20119.7 (3)C26—C27—C28—C240.9 (7)
C22—Fe2—C21—C220.0 (3)C19—C29—C30—C31177.8 (3)
C23—Fe2—C21—C2082.1 (2)C34—C29—C30—C310.3 (5)
C23—Fe2—C21—C2237.6 (2)C19—C29—C34—C33178.6 (3)
C24—Fe2—C21—C2050.7 (3)C30—C29—C34—C331.1 (5)
C24—Fe2—C21—C22170.4 (3)C29—C30—C31—C321.3 (5)
C25—Fe2—C21—C2083.4 (4)C30—C31—C32—C332.2 (6)
C25—Fe2—C21—C22156.9 (4)C30—C31—C32—C35179.7 (3)
C26—Fe2—C21—C20126.7 (4)C31—C32—C33—C341.3 (6)
C26—Fe2—C21—C22113.5 (4)C35—C32—C33—C34178.9 (3)
C27—Fe2—C21—C20166.0 (4)C31—C32—C35—O2128.2 (4)
C27—Fe2—C21—C2274.3 (4)C31—C32—C35—C36111.8 (4)
C28—Fe2—C21—C20166.7 (5)C33—C32—C35—O254.3 (5)
C28—Fe2—C21—C2247.1 (6)C33—C32—C35—C3665.7 (5)
C19—Fe2—C22—C2181.7 (3)C32—C33—C34—C290.3 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H18···O20.772.012.780 (3)173
O2—H36···O1i0.732.022.738 (4)165
Symmetry code: (i) x+1/2, y+1/2, z+1.
(II) top
Crystal data top
C18H18FeOF(000) = 1280.0
Mr = 306.17Dx = 1.406 Mg m3
Monoclinic, C2Cu Kα radiation, λ = 1.54178 Å
Hall symbol: C 2yCell parameters from 25 reflections
a = 29.042 (2) Åθ = 9.3–15.4°
b = 5.946 (3) ŵ = 8.28 mm1
c = 16.753 (2) ÅT = 296 K
β = 90.587 (8)°Plate, orange
V = 2892.8 (15) Å30.50 × 0.17 × 0.07 mm
Z = 8
Data collection top
Rigaku AFC5R
diffractometer
Rint = 0.054
ω–2θ scansθmax = 70.2°
Absorption correction: numerical
(NUMABS; Higashi, 1999)
h = 235
Tmin = 0.150, Tmax = 0.585k = 27
4383 measured reflectionsl = 2020
3984 independent reflections3 standard reflections every 150 reflections
3437 reflections with F2 > 2.0σ(F2) intensity decay: 2.5%
Refinement top
Refinement on F2(Δ/σ)max < 0.001
R[F2 > 2σ(F2)] = 0.035Δρmax = 0.41 e Å3
wR(F2) = 0.077Δρmin = 0.45 e Å3
S = 1.00Extinction correction: Larson (1970)
3984 reflectionsExtinction coefficient: 70.6 (3)
398 parametersAbsolute structure: Flack (1983); 927 Friedel pairs
H-atom parameters constrainedAbsolute structure parameter: 0.000 (6)
w = 1/[0.0002Fo2 + 3.42σ2(Fo) + 0.5]/(4Fo2)
Crystal data top
C18H18FeOV = 2892.8 (15) Å3
Mr = 306.17Z = 8
Monoclinic, C2Cu Kα radiation
a = 29.042 (2) ŵ = 8.28 mm1
b = 5.946 (3) ÅT = 296 K
c = 16.753 (2) Å0.50 × 0.17 × 0.07 mm
β = 90.587 (8)°
Data collection top
Rigaku AFC5R
diffractometer
3437 reflections with F2 > 2.0σ(F2)
Absorption correction: numerical
(NUMABS; Higashi, 1999)
Rint = 0.054
Tmin = 0.150, Tmax = 0.5853 standard reflections every 150 reflections
4383 measured reflections intensity decay: 2.5%
3984 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.035H-atom parameters constrained
wR(F2) = 0.077Δρmax = 0.41 e Å3
S = 1.00Δρmin = 0.45 e Å3
3984 reflectionsAbsolute structure: Flack (1983); 927 Friedel pairs
398 parametersAbsolute structure parameter: 0.000 (6)
Special details top

Refinement. Refinement using reflections with F2 > −3.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.021330 (17)0.4609 (2)0.72488 (3)0.03876 (18)
Fe20.370398 (17)0.4748 (2)0.97366 (3)0.03848 (18)
O10.20568 (9)0.9464 (8)0.44769 (16)0.0614 (11)
O20.23760 (10)0.7956 (6)0.59517 (17)0.0556 (11)
C10.02012 (14)0.5804 (9)0.6104 (2)0.0376 (12)
C20.00412 (14)0.3772 (10)0.6155 (2)0.0478 (14)
C30.04056 (15)0.4018 (12)0.6707 (3)0.0567 (18)
C40.03897 (16)0.6227 (12)0.6990 (3)0.0571 (18)
C50.00133 (14)0.7343 (10)0.6621 (2)0.0470 (14)
C60.08829 (13)0.4333 (12)0.7597 (2)0.0551 (16)
C70.06757 (15)0.2204 (11)0.7586 (3)0.0558 (16)
C80.03028 (17)0.2275 (11)0.8129 (3)0.0576 (17)
C90.02878 (15)0.4404 (12)0.8456 (2)0.0563 (16)
C100.06425 (18)0.5727 (10)0.8129 (3)0.0635 (19)
C110.06104 (13)0.6267 (8)0.5594 (2)0.0360 (12)
C120.06583 (15)0.8347 (8)0.5236 (2)0.0432 (14)
C130.10356 (14)0.8805 (9)0.4757 (2)0.0461 (13)
C140.13686 (14)0.7179 (9)0.4629 (2)0.0389 (12)
C150.13171 (13)0.5106 (11)0.4975 (2)0.0440 (13)
C160.09421 (12)0.4624 (11)0.5458 (2)0.0423 (12)
C170.17826 (15)0.7745 (10)0.4115 (3)0.0484 (15)
C180.16548 (16)0.8527 (10)0.3290 (2)0.0686 (19)
C190.30434 (13)0.5890 (9)0.9585 (2)0.0383 (12)
C200.30426 (14)0.3810 (10)1.0032 (3)0.0515 (15)
C210.33135 (15)0.4163 (11)1.0726 (3)0.0559 (18)
C220.34754 (16)0.6383 (11)1.0729 (3)0.0540 (17)
C230.33127 (14)0.7445 (10)1.0027 (2)0.0453 (14)
C240.40096 (17)0.4632 (17)0.8657 (3)0.0730 (19)
C250.39716 (18)0.2509 (12)0.8947 (3)0.064 (2)
C260.4204 (2)0.2402 (13)0.9656 (4)0.073 (2)
C270.43939 (15)0.442 (2)0.9826 (4)0.091 (2)
C280.4276 (2)0.5930 (12)0.9185 (5)0.094 (3)
C290.28020 (13)0.6278 (8)0.8816 (2)0.0361 (12)
C300.28727 (15)0.8202 (9)0.8375 (3)0.0484 (15)
C310.26413 (15)0.8566 (9)0.7661 (3)0.0503 (15)
C320.23286 (14)0.7016 (10)0.7366 (2)0.0415 (13)
C330.22517 (13)0.5132 (11)0.7807 (2)0.0445 (14)
C340.24828 (11)0.4730 (12)0.8523 (2)0.0409 (11)
C350.20701 (15)0.7408 (10)0.6597 (2)0.0506 (15)
C360.17465 (16)0.9419 (14)0.6654 (3)0.082 (2)
H10.00330.2440.58710.057*
H20.06200.2890.68570.068*
H30.05890.6850.73790.068*
H40.00790.8860.67030.056*
H50.11370.4770.72800.066*
H60.07670.0950.72760.067*
H70.00960.1080.82410.069*
H80.00660.4900.88300.068*
H90.07120.7250.82550.076*
H100.04250.94420.53130.052*
H110.10691.02360.45120.055*
H120.15510.4020.48890.053*
H130.09070.3170.56860.051*
H140.19680.6440.40600.058*
H150.14700.9830.33560.082*
H160.19230.8910.29990.082*
H170.14850.7420.30050.082*
H180.213710.90810.48730.074*
H190.28910.2460.98790.062*
H200.33820.3071.11240.067*
H210.36720.7031.11230.065*
H220.33690.8960.98750.054*
H230.38730.5150.81740.088*
H240.38030.1320.87010.077*
H250.42280.1100.99820.087*
H260.45710.4771.02890.110*
H270.43700.7450.91260.113*
H280.30890.92720.85690.058*
H290.26950.99100.73700.060*
H300.20350.4060.76100.053*
H310.24230.3410.88230.049*
H320.18950.6110.64670.061*
H330.19261.0710.67820.099*
H340.15920.9650.61580.099*
H350.15260.9170.70600.099*
H360.25090.69510.58820.067*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0325 (3)0.0502 (5)0.0336 (3)0.0009 (5)0.0025 (2)0.0027 (5)
Fe20.0298 (3)0.0506 (5)0.0351 (3)0.0020 (5)0.0046 (2)0.0004 (5)
O10.0517 (16)0.085 (3)0.0471 (15)0.025 (2)0.0049 (12)0.017 (2)
O20.060 (2)0.066 (3)0.0399 (17)0.0146 (19)0.0009 (14)0.0021 (17)
C10.036 (2)0.046 (3)0.031 (2)0.003 (2)0.0014 (17)0.002 (2)
C20.041 (2)0.064 (4)0.038 (2)0.002 (3)0.0015 (18)0.005 (2)
C30.033 (2)0.089 (6)0.048 (3)0.009 (3)0.0006 (19)0.006 (3)
C40.039 (3)0.084 (5)0.048 (3)0.016 (3)0.006 (2)0.014 (3)
C50.047 (2)0.049 (4)0.045 (2)0.007 (3)0.0018 (19)0.003 (3)
C60.035 (2)0.081 (6)0.049 (2)0.004 (3)0.0076 (17)0.017 (3)
C70.045 (3)0.065 (4)0.057 (3)0.009 (3)0.001 (2)0.009 (3)
C80.055 (3)0.066 (5)0.052 (3)0.010 (3)0.000 (2)0.016 (3)
C90.061 (3)0.075 (5)0.0327 (19)0.003 (4)0.0006 (18)0.002 (3)
C100.075 (4)0.062 (5)0.052 (3)0.017 (3)0.025 (3)0.005 (3)
C110.037 (2)0.042 (3)0.0300 (19)0.001 (2)0.0013 (16)0.001 (2)
C120.045 (2)0.044 (4)0.040 (2)0.010 (2)0.0007 (18)0.001 (2)
C130.050 (2)0.042 (3)0.046 (2)0.006 (2)0.0070 (19)0.010 (2)
C140.039 (2)0.043 (3)0.035 (2)0.007 (2)0.0024 (16)0.000 (2)
C150.045 (2)0.043 (4)0.045 (2)0.006 (3)0.0101 (17)0.004 (3)
C160.046 (2)0.033 (3)0.047 (2)0.001 (3)0.0064 (16)0.008 (3)
C170.044 (2)0.058 (4)0.044 (2)0.006 (2)0.0063 (19)0.002 (3)
C180.057 (3)0.109 (6)0.040 (2)0.018 (3)0.008 (2)0.005 (3)
C190.0289 (19)0.050 (4)0.036 (2)0.004 (2)0.0037 (17)0.004 (2)
C200.033 (2)0.067 (4)0.054 (3)0.002 (2)0.0099 (19)0.016 (3)
C210.047 (2)0.085 (6)0.036 (2)0.006 (3)0.0103 (18)0.015 (3)
C220.048 (3)0.079 (5)0.035 (2)0.013 (3)0.0004 (19)0.015 (3)
C230.040 (2)0.053 (4)0.043 (2)0.005 (2)0.0052 (18)0.010 (2)
C240.061 (3)0.107 (6)0.052 (3)0.036 (5)0.030 (2)0.015 (5)
C250.057 (3)0.071 (5)0.063 (3)0.004 (3)0.017 (3)0.020 (4)
C260.063 (4)0.081 (6)0.074 (4)0.029 (4)0.016 (3)0.008 (4)
C270.025 (2)0.166 (9)0.083 (4)0.001 (5)0.000 (2)0.038 (6)
C280.075 (4)0.057 (5)0.152 (7)0.017 (4)0.076 (5)0.007 (5)
C290.0309 (19)0.043 (3)0.034 (2)0.003 (2)0.0037 (15)0.003 (2)
C300.048 (3)0.046 (4)0.051 (3)0.011 (2)0.011 (2)0.001 (2)
C310.053 (3)0.049 (4)0.049 (3)0.007 (3)0.006 (2)0.009 (3)
C320.037 (2)0.054 (4)0.034 (2)0.005 (2)0.0021 (16)0.006 (2)
C330.0360 (19)0.049 (4)0.048 (2)0.001 (3)0.0001 (16)0.012 (3)
C340.0386 (18)0.041 (3)0.0427 (19)0.002 (3)0.0049 (15)0.002 (3)
C350.045 (2)0.071 (4)0.036 (2)0.008 (3)0.0023 (18)0.006 (3)
C360.072 (3)0.115 (6)0.060 (3)0.044 (5)0.022 (2)0.022 (4)
Geometric parameters (Å, º) top
Fe1—C12.045 (4)C24—C281.401 (9)
Fe1—C22.031 (4)C25—C261.361 (7)
Fe1—C32.036 (5)C26—C271.348 (11)
Fe1—C42.041 (5)C27—C281.44 (1)
Fe1—C52.041 (5)C29—C301.379 (6)
Fe1—C62.031 (4)C29—C341.392 (6)
Fe1—C72.038 (5)C30—C311.382 (5)
Fe1—C82.039 (5)C31—C321.382 (6)
Fe1—C92.036 (4)C32—C331.361 (7)
Fe1—C102.033 (5)C32—C351.503 (5)
Fe2—C192.048 (4)C33—C341.389 (5)
Fe2—C202.065 (4)C35—C361.525 (8)
Fe2—C212.047 (4)O1—H180.74
Fe2—C222.042 (5)O2—H360.72
Fe2—C232.027 (5)C2—H10.95
Fe2—C242.024 (4)C3—H20.95
Fe2—C252.036 (6)C4—H30.95
Fe2—C262.019 (6)C5—H40.95
Fe2—C272.017 (4)C6—H50.95
Fe2—C282.034 (5)C7—H60.95
O1—C171.427 (6)C8—H70.95
O2—C351.443 (5)C9—H80.95
C1—C21.401 (6)C10—H90.95
C1—C51.410 (6)C12—H100.95
C1—C111.496 (5)C13—H110.95
C2—C31.421 (6)C15—H120.95
C3—C41.397 (8)C16—H130.95
C4—C51.425 (7)C17—H140.95
C6—C71.402 (8)C18—H150.95
C6—C101.407 (7)C18—H160.95
C7—C81.422 (6)C18—H170.95
C8—C91.380 (8)C20—H190.95
C9—C101.412 (7)C21—H200.95
C11—C121.382 (6)C22—H210.95
C11—C161.392 (7)C23—H220.95
C12—C131.392 (5)C24—H230.95
C13—C141.386 (6)C25—H240.95
C14—C151.371 (7)C26—H250.95
C14—C171.523 (5)C27—H260.95
C15—C161.393 (5)C28—H270.95
C17—C181.502 (6)C30—H280.95
C19—C201.446 (6)C31—H290.95
C19—C231.416 (6)C33—H300.95
C19—C291.477 (5)C34—H310.95
C20—C211.413 (6)C35—H320.95
C21—C221.401 (8)C36—H330.95
C22—C231.411 (6)C36—H340.95
C24—C251.36 (1)C36—H350.95
C1—Fe1—C240.21 (17)Fe2—C19—C2070.0 (2)
C1—Fe1—C368.63 (18)Fe2—C19—C2368.9 (2)
C2—Fe1—C340.90 (17)C20—C19—C23106.9 (4)
C1—Fe1—C468.32 (18)Fe2—C19—C29126.6 (3)
C2—Fe1—C467.7 (2)C20—C19—C29125.6 (4)
C3—Fe1—C440.1 (2)C23—C19—C29127.5 (5)
C1—Fe1—C540.36 (17)Fe2—C20—C1968.8 (2)
C2—Fe1—C567.5 (2)Fe2—C20—C2169.2 (2)
C3—Fe1—C568.2 (2)C19—C20—C21107.2 (5)
C4—Fe1—C540.9 (2)Fe2—C21—C2070.6 (2)
C1—Fe1—C6107.73 (17)Fe2—C21—C2269.8 (3)
C2—Fe1—C6125.31 (18)C20—C21—C22109.0 (5)
C3—Fe1—C6162.3 (3)Fe2—C22—C2170.2 (3)
C4—Fe1—C6156.3 (3)Fe2—C22—C2369.2 (3)
C5—Fe1—C6121.0 (2)C21—C22—C23108.0 (4)
C1—Fe1—C7120.60 (18)Fe2—C23—C1970.5 (3)
C2—Fe1—C7108.1 (2)Fe2—C23—C2270.3 (3)
C3—Fe1—C7125.4 (3)C19—C23—C22108.8 (5)
C4—Fe1—C7162.1 (3)Fe2—C24—C2571.0 (3)
C5—Fe1—C7155.49 (18)Fe2—C24—C2870.2 (3)
C1—Fe1—C8156.2 (2)C25—C24—C28109.4 (6)
C2—Fe1—C8121.9 (2)Fe2—C25—C2470.0 (3)
C3—Fe1—C8108.1 (2)Fe2—C25—C2669.7 (3)
C4—Fe1—C8125.2 (2)C24—C25—C26108.3 (6)
C5—Fe1—C8162.2 (2)Fe2—C26—C2571.1 (3)
C1—Fe1—C9162.4 (3)Fe2—C26—C2770.4 (4)
C2—Fe1—C9156.3 (2)C25—C26—C27110.0 (7)
C3—Fe1—C9121.11 (18)Fe2—C27—C2670.6 (3)
C4—Fe1—C9108.8 (2)Fe2—C27—C2869.8 (3)
C5—Fe1—C9126.1 (3)C26—C27—C28107.7 (6)
C1—Fe1—C10124.8 (2)Fe2—C28—C2469.4 (3)
C2—Fe1—C10161.7 (2)Fe2—C28—C2768.6 (3)
C3—Fe1—C10155.7 (2)C24—C28—C27104.6 (7)
C4—Fe1—C10121.2 (2)C19—C29—C30121.7 (4)
C5—Fe1—C10107.7 (2)C19—C29—C34120.9 (4)
C6—Fe1—C740.3 (2)C30—C29—C34117.4 (4)
C6—Fe1—C867.8 (2)C29—C30—C31121.3 (5)
C7—Fe1—C840.82 (18)C30—C31—C32121.1 (5)
C6—Fe1—C967.55 (17)C31—C32—C33117.7 (4)
C7—Fe1—C967.6 (2)C31—C32—C35121.6 (5)
C8—Fe1—C939.6 (2)C33—C32—C35120.6 (5)
C6—Fe1—C1040.5 (2)C32—C33—C34122.0 (5)
C7—Fe1—C1068.3 (2)C29—C34—C33120.4 (6)
C8—Fe1—C1068.0 (2)O2—C35—C32111.8 (3)
C9—Fe1—C1040.6 (2)O2—C35—C36104.8 (4)
C19—Fe2—C2041.15 (17)C32—C35—C36111.8 (4)
C19—Fe2—C2168.36 (17)C17—O1—H18109.3
C20—Fe2—C2140.19 (17)C35—O2—H36105.6
C19—Fe2—C2268.38 (18)Fe1—C2—H1125.0
C20—Fe2—C2267.8 (2)C1—C2—H1124.9
C21—Fe2—C2240.1 (2)C3—C2—H1125.9
C19—Fe2—C2340.64 (17)Fe1—C3—H2125.6
C20—Fe2—C2368.3 (2)C2—C3—H2126.4
C21—Fe2—C2367.9 (2)C4—C3—H2126.5
C22—Fe2—C2340.57 (19)Fe1—C4—H3124.4
C19—Fe2—C24108.60 (19)C3—C4—H3125.3
C20—Fe2—C24128.5 (2)C5—C4—H3126.3
C21—Fe2—C24165.7 (3)Fe1—C5—H4126.4
C22—Fe2—C24153.2 (4)C1—C5—H4125.3
C23—Fe2—C24119.6 (3)C4—C5—H4126.6
C19—Fe2—C25119.9 (2)Fe1—C6—H5124.4
C20—Fe2—C25109.9 (2)C7—C6—H5125.3
C21—Fe2—C25129.3 (3)C10—C6—H5125.8
C22—Fe2—C25165.7 (3)Fe1—C7—H6126.0
C23—Fe2—C25153.1 (2)C6—C7—H6126.5
C19—Fe2—C26153.4 (3)C8—C7—H6126.4
C20—Fe2—C26120.1 (3)Fe1—C8—H7125.1
C21—Fe2—C26110.0 (2)C7—C8—H7126.2
C22—Fe2—C26128.6 (2)C9—C8—H7125.8
C23—Fe2—C26165.4 (2)Fe1—C9—H8124.7
C19—Fe2—C27165.9 (4)C8—C9—H8124.8
C20—Fe2—C27151.8 (3)C10—C9—H8125.9
C21—Fe2—C27118.8 (2)Fe1—C10—H9126.9
C22—Fe2—C27108.5 (2)C6—C10—H9126.5
C23—Fe2—C27128.2 (3)C9—C10—H9126.8
C19—Fe2—C28126.7 (3)C11—C12—H10118.7
C20—Fe2—C28165.4 (3)C13—C12—H10120.7
C21—Fe2—C28152.6 (3)C12—C13—H11120.6
C22—Fe2—C28118.6 (3)C14—C13—H11118.9
C23—Fe2—C28107.4 (3)C14—C15—H12117.9
C24—Fe2—C2539.1 (3)C16—C15—H12120.7
C24—Fe2—C2666.1 (3)C11—C16—H13119.6
C25—Fe2—C2639.2 (2)C15—C16—H13120.6
C24—Fe2—C2767.6 (2)O1—C17—H14108.3
C25—Fe2—C2766.4 (3)C14—C17—H14108.9
C26—Fe2—C2739.0 (3)C18—C17—H14107.3
C24—Fe2—C2840.4 (3)C17—C18—H15106.2
C25—Fe2—C2867.2 (3)C17—C18—H16110.5
C26—Fe2—C2867.5 (3)H15—C18—H16109.5
C27—Fe2—C2841.6 (3)C17—C18—H17111.7
Fe1—C1—C269.3 (3)H15—C18—H17109.5
Fe1—C1—C569.7 (3)H16—C18—H17109.5
C2—C1—C5107.2 (4)Fe2—C20—H19126.4
Fe1—C1—C11126.4 (3)C19—C20—H19126.0
C2—C1—C11126.6 (4)C21—C20—H19126.8
C5—C1—C11126.2 (5)Fe2—C21—H20124.9
Fe1—C2—C170.5 (3)C20—C21—H20126.0
Fe1—C2—C369.7 (3)C22—C21—H20125.0
C1—C2—C3109.2 (5)Fe2—C22—H21124.1
Fe1—C3—C269.4 (3)C21—C22—H21125.6
Fe1—C3—C470.2 (3)C23—C22—H21126.3
C2—C3—C4107.2 (5)Fe2—C23—H22126.0
Fe1—C4—C369.8 (3)C19—C23—H22125.0
Fe1—C4—C569.6 (3)C22—C23—H22126.2
C3—C4—C5108.3 (5)Fe2—C24—H23124.6
Fe1—C5—C170.0 (3)C25—C24—H23124.9
Fe1—C5—C469.6 (3)C28—C24—H23125.7
C1—C5—C4108.1 (5)Fe2—C25—H24124.7
Fe1—C6—C770.1 (3)C24—C25—H24125.3
Fe1—C6—C1069.8 (3)C26—C25—H24126.4
C7—C6—C10108.9 (5)Fe2—C26—H25124.9
Fe1—C7—C669.6 (3)C25—C26—H25124.9
Fe1—C7—C869.7 (3)C27—C26—H25125.2
C6—C7—C8107.1 (5)Fe2—C27—H26124.7
Fe1—C8—C769.5 (3)C26—C27—H26126.0
Fe1—C8—C970.1 (3)C28—C27—H26126.3
C7—C8—C9108.0 (5)Fe2—C28—H27127.8
Fe1—C9—C870.3 (3)C24—C28—H27128.0
Fe1—C9—C1069.6 (3)C27—C28—H27127.4
C8—C9—C10109.3 (5)C29—C30—H28118.3
Fe1—C10—C669.7 (3)C31—C30—H28120.4
Fe1—C10—C969.8 (3)C30—C31—H29119.7
C6—C10—C9106.6 (5)C32—C31—H29119.1
C1—C11—C12119.7 (4)C32—C33—H30118.2
C1—C11—C16121.3 (4)C34—C33—H30119.8
C12—C11—C16118.9 (4)C29—C34—H31118.9
C11—C12—C13120.6 (4)C33—C34—H31120.7
C12—C13—C14120.5 (5)O2—C35—H32110.2
C13—C14—C15118.8 (4)C32—C35—H32109.4
C13—C14—C17119.3 (5)C36—C35—H32108.9
C15—C14—C17121.9 (5)C35—C36—H33108.1
C14—C15—C16121.3 (5)C35—C36—H34110.1
C11—C16—C15119.8 (6)H33—C36—H34109.5
O1—C17—C14111.0 (4)C35—C36—H35110.2
O1—C17—C18107.5 (4)H33—C36—H35109.5
C14—C17—C18113.5 (4)H34—C36—H35109.5
C2—Fe1—C1—C20.0 (3)C19—Fe2—C22—C2337.6 (3)
C2—Fe1—C1—C5118.5 (4)C20—Fe2—C22—C2137.1 (3)
C2—Fe1—C1—C11120.9 (5)C20—Fe2—C22—C2382.1 (3)
C3—Fe1—C1—C237.4 (3)C21—Fe2—C22—C210.0 (3)
C3—Fe1—C1—C581.1 (3)C21—Fe2—C22—C23119.3 (4)
C3—Fe1—C1—C11158.3 (4)C23—Fe2—C22—C21119.3 (4)
C4—Fe1—C1—C280.6 (3)C23—Fe2—C22—C230.0 (3)
C4—Fe1—C1—C537.9 (3)C24—Fe2—C22—C21170.3 (4)
C4—Fe1—C1—C11158.5 (4)C24—Fe2—C22—C2351.0 (5)
C5—Fe1—C1—C2118.5 (4)C25—Fe2—C22—C2146.7 (9)
C5—Fe1—C1—C50.0 (3)C25—Fe2—C22—C23166.0 (8)
C5—Fe1—C1—C11120.6 (5)C26—Fe2—C22—C2174.4 (6)
C6—Fe1—C1—C2124.2 (4)C26—Fe2—C22—C23166.3 (6)
C6—Fe1—C1—C5117.3 (4)C27—Fe2—C22—C21113.0 (5)
C6—Fe1—C1—C113.3 (5)C27—Fe2—C22—C23127.7 (5)
C7—Fe1—C1—C282.0 (4)C28—Fe2—C22—C21157.3 (5)
C7—Fe1—C1—C5159.5 (4)C28—Fe2—C22—C2383.4 (5)
C7—Fe1—C1—C1138.9 (6)C19—Fe2—C23—C190.0 (3)
C8—Fe1—C1—C249.0 (9)C19—Fe2—C23—C22119.4 (4)
C8—Fe1—C1—C5167.6 (4)C20—Fe2—C23—C1938.6 (3)
C8—Fe1—C1—C1171.9 (7)C20—Fe2—C23—C2280.8 (3)
C9—Fe1—C1—C2164.4 (5)C21—Fe2—C23—C1982.1 (3)
C9—Fe1—C1—C545.8 (7)C21—Fe2—C23—C2237.3 (3)
C9—Fe1—C1—C1174.8 (8)C22—Fe2—C23—C19119.4 (4)
C10—Fe1—C1—C2165.6 (4)C22—Fe2—C23—C220.0 (3)
C10—Fe1—C1—C575.8 (4)C24—Fe2—C23—C1984.4 (5)
C10—Fe1—C1—C1144.8 (6)C24—Fe2—C23—C22156.2 (5)
C1—Fe1—C2—C10.0 (3)C25—Fe2—C23—C1953.0 (9)
C1—Fe1—C2—C3120.2 (4)C25—Fe2—C23—C22172.4 (9)
C3—Fe1—C2—C1120.2 (4)C26—Fe2—C23—C19166.5 (9)
C3—Fe1—C2—C30.0 (3)C26—Fe2—C23—C2247.1 (10)
C4—Fe1—C2—C182.4 (3)C27—Fe2—C23—C19168.0 (6)
C4—Fe1—C2—C337.9 (3)C27—Fe2—C23—C2272.6 (6)
C5—Fe1—C2—C138.0 (3)C28—Fe2—C23—C19126.6 (5)
C5—Fe1—C2—C382.2 (3)C28—Fe2—C23—C22114.0 (5)
C6—Fe1—C2—C174.9 (4)C19—Fe2—C24—C25114.9 (4)
C6—Fe1—C2—C3164.8 (4)C19—Fe2—C24—C28125.2 (4)
C7—Fe1—C2—C1116.2 (4)C20—Fe2—C24—C2573.3 (5)
C7—Fe1—C2—C3123.5 (4)C20—Fe2—C24—C28166.9 (5)
C8—Fe1—C2—C1159.0 (4)C21—Fe2—C24—C2539.7 (11)
C8—Fe1—C2—C380.8 (4)C21—Fe2—C24—C28159.6 (9)
C9—Fe1—C2—C1168.3 (9)C22—Fe2—C24—C25166.4 (8)
C9—Fe1—C2—C348.1 (9)C22—Fe2—C24—C2846.5 (9)
C10—Fe1—C2—C140.6 (9)C23—Fe2—C24—C25158.1 (4)
C10—Fe1—C2—C3160.8 (7)C23—Fe2—C24—C2882.1 (5)
C1—Fe1—C3—C236.8 (3)C25—Fe2—C24—C250.0 (4)
C1—Fe1—C3—C481.3 (3)C25—Fe2—C24—C28119.9 (6)
C2—Fe1—C3—C20.0 (3)C26—Fe2—C24—C2537.0 (4)
C2—Fe1—C3—C4118.1 (4)C26—Fe2—C24—C2882.8 (5)
C4—Fe1—C3—C2118.1 (4)C27—Fe2—C24—C2579.6 (4)
C4—Fe1—C3—C40.0 (3)C27—Fe2—C24—C2840.3 (4)
C5—Fe1—C3—C280.3 (3)C28—Fe2—C24—C25119.9 (6)
C5—Fe1—C3—C437.8 (3)C28—Fe2—C24—C280.0 (5)
C6—Fe1—C3—C244.5 (9)C19—Fe2—C25—C2482.8 (5)
C6—Fe1—C3—C4162.7 (6)C19—Fe2—C25—C26157.8 (4)
C7—Fe1—C3—C276.3 (4)C20—Fe2—C25—C24127.1 (4)
C7—Fe1—C3—C4165.6 (5)C20—Fe2—C25—C26113.5 (4)
C8—Fe1—C3—C2118.2 (4)C21—Fe2—C25—C24168.3 (5)
C8—Fe1—C3—C4123.7 (4)C21—Fe2—C25—C2672.3 (5)
C9—Fe1—C3—C2159.6 (4)C22—Fe2—C25—C24154.5 (8)
C9—Fe1—C3—C482.3 (4)C22—Fe2—C25—C2635.1 (10)
C10—Fe1—C3—C2165.4 (9)C23—Fe2—C25—C2445.9 (8)
C10—Fe1—C3—C447.3 (9)C23—Fe2—C25—C26165.3 (7)
C1—Fe1—C4—C382.2 (3)C24—Fe2—C25—C240.0 (4)
C1—Fe1—C4—C537.5 (3)C24—Fe2—C25—C26119.4 (6)
C2—Fe1—C4—C338.6 (3)C26—Fe2—C25—C24119.4 (6)
C2—Fe1—C4—C581.0 (3)C26—Fe2—C25—C260.0 (4)
C3—Fe1—C4—C30.0 (3)C27—Fe2—C25—C2483.0 (5)
C3—Fe1—C4—C5119.6 (5)C27—Fe2—C25—C2636.4 (4)
C5—Fe1—C4—C3119.6 (4)C28—Fe2—C25—C2437.6 (4)
C5—Fe1—C4—C50.0 (3)C28—Fe2—C25—C2681.9 (5)
C6—Fe1—C4—C3166.9 (4)C19—Fe2—C26—C2546.9 (8)
C6—Fe1—C4—C547.3 (9)C19—Fe2—C26—C27167.3 (7)
C7—Fe1—C4—C341.2 (8)C20—Fe2—C26—C2585.1 (5)
C7—Fe1—C4—C5160.8 (6)C20—Fe2—C26—C27154.6 (5)
C8—Fe1—C4—C375.5 (5)C21—Fe2—C26—C25128.3 (4)
C8—Fe1—C4—C5164.8 (5)C21—Fe2—C26—C27111.4 (5)
C9—Fe1—C4—C3116.4 (4)C22—Fe2—C26—C25169.6 (5)
C9—Fe1—C4—C5124.0 (4)C22—Fe2—C26—C2770.1 (6)
C10—Fe1—C4—C3159.3 (4)C23—Fe2—C26—C25152.9 (8)
C10—Fe1—C4—C581.0 (4)C23—Fe2—C26—C2732.6 (11)
C1—Fe1—C5—C10.0 (3)C24—Fe2—C26—C2536.9 (4)
C1—Fe1—C5—C4119.2 (4)C24—Fe2—C26—C2783.4 (5)
C2—Fe1—C5—C137.9 (3)C25—Fe2—C26—C250.0 (4)
C2—Fe1—C5—C481.4 (3)C25—Fe2—C26—C27120.3 (6)
C3—Fe1—C5—C182.2 (3)C27—Fe2—C26—C25120.3 (6)
C3—Fe1—C5—C437.1 (3)C27—Fe2—C26—C270.0 (5)
C4—Fe1—C5—C1119.2 (4)C28—Fe2—C26—C2581.0 (4)
C4—Fe1—C5—C40.0 (3)C28—Fe2—C26—C2739.3 (5)
C6—Fe1—C5—C180.9 (4)C19—Fe2—C27—C26156.3 (8)
C6—Fe1—C5—C4159.9 (4)C19—Fe2—C27—C2838.1 (12)
C7—Fe1—C5—C146.7 (9)C20—Fe2—C27—C2651.8 (9)
C7—Fe1—C5—C4165.9 (9)C20—Fe2—C27—C28170.0 (7)
C8—Fe1—C5—C1163.5 (6)C21—Fe2—C27—C2686.7 (5)
C8—Fe1—C5—C444.2 (8)C21—Fe2—C27—C28155.1 (5)
C9—Fe1—C5—C1164.4 (4)C22—Fe2—C27—C26129.2 (5)
C9—Fe1—C5—C476.4 (5)C22—Fe2—C27—C28112.6 (5)
C10—Fe1—C5—C1123.3 (4)C23—Fe2—C27—C26170.1 (5)
C10—Fe1—C5—C4117.5 (4)C23—Fe2—C27—C2871.7 (6)
C1—Fe1—C6—C7116.7 (4)C24—Fe2—C27—C2679.1 (5)
C1—Fe1—C6—C10123.2 (4)C24—Fe2—C27—C2839.1 (4)
C2—Fe1—C6—C775.8 (4)C25—Fe2—C27—C2636.6 (4)
C2—Fe1—C6—C10164.1 (4)C25—Fe2—C27—C2881.7 (5)
C3—Fe1—C6—C741.6 (8)C26—Fe2—C27—C260.0 (4)
C3—Fe1—C6—C10161.6 (7)C26—Fe2—C27—C28118.2 (6)
C4—Fe1—C6—C7167.0 (4)C28—Fe2—C27—C26118.2 (6)
C4—Fe1—C6—C1047.0 (6)C28—Fe2—C27—C280.0 (4)
C5—Fe1—C6—C7158.9 (4)C19—Fe2—C28—C2474.8 (5)
C5—Fe1—C6—C1081.1 (4)C19—Fe2—C28—C27169.2 (5)
C7—Fe1—C6—C70.0 (3)C20—Fe2—C28—C2445.1 (12)
C7—Fe1—C6—C10120.1 (4)C20—Fe2—C28—C27161.1 (10)
C8—Fe1—C6—C738.4 (3)C21—Fe2—C28—C24169.2 (8)
C8—Fe1—C6—C1081.6 (3)C21—Fe2—C28—C2753.3 (9)
C9—Fe1—C6—C781.4 (3)C22—Fe2—C28—C24158.1 (5)
C9—Fe1—C6—C1038.7 (3)C22—Fe2—C28—C2786.0 (5)
C10—Fe1—C6—C7120.1 (4)C23—Fe2—C28—C24115.5 (4)
C10—Fe1—C6—C100.0 (3)C23—Fe2—C28—C27128.6 (5)
C1—Fe1—C7—C681.3 (4)C24—Fe2—C28—C240.0 (4)
C1—Fe1—C7—C8160.4 (4)C24—Fe2—C28—C27115.9 (6)
C2—Fe1—C7—C6123.6 (4)C25—Fe2—C28—C2436.4 (4)
C2—Fe1—C7—C8118.1 (4)C25—Fe2—C28—C2779.6 (5)
C3—Fe1—C7—C6165.7 (4)C26—Fe2—C28—C2479.0 (4)
C3—Fe1—C7—C876.1 (5)C26—Fe2—C28—C2736.9 (4)
C4—Fe1—C7—C6163.0 (6)C27—Fe2—C28—C24115.9 (6)
C4—Fe1—C7—C844.8 (8)C27—Fe2—C28—C270.0 (5)
C5—Fe1—C7—C648.1 (8)Fe1—C1—C2—Fe10.00 (3)
C5—Fe1—C7—C8166.4 (8)Fe1—C1—C2—C359.1 (3)
C6—Fe1—C7—C60.0 (3)C5—C1—C2—Fe159.6 (3)
C6—Fe1—C7—C8118.2 (4)C5—C1—C2—C30.5 (5)
C8—Fe1—C7—C6118.2 (4)C11—C1—C2—Fe1120.6 (4)
C8—Fe1—C7—C80.0 (3)C11—C1—C2—C3179.8 (4)
C9—Fe1—C7—C681.2 (3)Fe1—C1—C5—Fe10.00 (3)
C9—Fe1—C7—C837.0 (3)Fe1—C1—C5—C459.3 (3)
C10—Fe1—C7—C637.2 (3)C2—C1—C5—Fe159.4 (3)
C10—Fe1—C7—C881.0 (4)C2—C1—C5—C40.0 (5)
C1—Fe1—C8—C745.8 (8)C11—C1—C5—Fe1120.8 (4)
C1—Fe1—C8—C9164.9 (8)C11—C1—C5—C4179.8 (4)
C2—Fe1—C8—C780.8 (4)Fe1—C1—C11—C12127.2 (3)
C2—Fe1—C8—C9160.1 (4)Fe1—C1—C11—C1654.1 (4)
C3—Fe1—C8—C7123.7 (4)C2—C1—C11—C12142.7 (5)
C3—Fe1—C8—C9117.3 (4)C2—C1—C11—C1636.0 (7)
C4—Fe1—C8—C7164.6 (5)C5—C1—C11—C1237.0 (7)
C4—Fe1—C8—C976.3 (5)C5—C1—C11—C16144.3 (5)
C5—Fe1—C8—C7161.4 (6)Fe1—C2—C3—Fe10.00 (3)
C5—Fe1—C8—C942.3 (8)Fe1—C2—C3—C460.3 (4)
C6—Fe1—C8—C738.0 (3)C1—C2—C3—Fe159.6 (3)
C6—Fe1—C8—C981.1 (3)C1—C2—C3—C40.7 (6)
C7—Fe1—C8—C70.0 (3)Fe1—C3—C4—Fe10.00 (3)
C7—Fe1—C8—C9119.1 (5)Fe1—C3—C4—C559.1 (3)
C9—Fe1—C8—C7119.1 (5)C2—C3—C4—Fe159.8 (3)
C9—Fe1—C8—C90.0 (3)C2—C3—C4—C50.7 (6)
C10—Fe1—C8—C781.9 (3)Fe1—C4—C5—Fe10.00 (3)
C10—Fe1—C8—C937.2 (3)Fe1—C4—C5—C159.6 (3)
C1—Fe1—C9—C8159.6 (5)C3—C4—C5—Fe159.2 (4)
C1—Fe1—C9—C1039.1 (7)C3—C4—C5—C10.4 (6)
C2—Fe1—C9—C846.1 (9)Fe1—C6—C7—Fe10.00 (3)
C2—Fe1—C9—C10166.6 (8)Fe1—C6—C7—C859.8 (3)
C3—Fe1—C9—C880.7 (4)C10—C6—C7—Fe159.2 (4)
C3—Fe1—C9—C10158.8 (4)C10—C6—C7—C80.6 (6)
C4—Fe1—C9—C8123.1 (4)Fe1—C6—C10—Fe10.00 (3)
C4—Fe1—C9—C10116.4 (4)Fe1—C6—C10—C960.4 (3)
C5—Fe1—C9—C8165.3 (4)C7—C6—C10—Fe159.4 (4)
C5—Fe1—C9—C1074.2 (4)C7—C6—C10—C91.0 (6)
C6—Fe1—C9—C881.9 (4)Fe1—C7—C8—Fe10.00 (3)
C6—Fe1—C9—C1038.6 (3)Fe1—C7—C8—C959.8 (4)
C7—Fe1—C9—C838.2 (3)C6—C7—C8—Fe159.8 (4)
C7—Fe1—C9—C1082.4 (3)C6—C7—C8—C90.0 (6)
C8—Fe1—C9—C80.0 (3)Fe1—C8—C9—Fe10.00 (3)
C8—Fe1—C9—C10120.5 (5)Fe1—C8—C9—C1058.8 (4)
C10—Fe1—C9—C8120.5 (5)C7—C8—C9—Fe159.4 (4)
C10—Fe1—C9—C100.0 (3)C7—C8—C9—C100.6 (6)
C1—Fe1—C10—C676.0 (4)Fe1—C9—C10—Fe10.00 (3)
C1—Fe1—C10—C9166.6 (4)Fe1—C9—C10—C660.3 (3)
C2—Fe1—C10—C645.2 (9)C8—C9—C10—Fe159.3 (4)
C2—Fe1—C10—C9162.7 (7)C8—C9—C10—C61.0 (6)
C3—Fe1—C10—C6166.5 (9)C1—C11—C12—C13179.7 (4)
C3—Fe1—C10—C949.0 (9)C16—C11—C12—C131.0 (7)
C4—Fe1—C10—C6159.9 (4)C1—C11—C16—C15179.5 (4)
C4—Fe1—C10—C982.6 (5)C12—C11—C16—C150.8 (7)
C5—Fe1—C10—C6117.2 (4)C11—C12—C13—C140.2 (7)
C5—Fe1—C10—C9125.3 (4)C12—C13—C14—C150.7 (7)
C6—Fe1—C10—C60.0 (3)C12—C13—C14—C17178.7 (4)
C6—Fe1—C10—C9117.5 (4)C13—C14—C15—C160.9 (7)
C7—Fe1—C10—C637.0 (3)C17—C14—C15—C16178.5 (4)
C7—Fe1—C10—C980.4 (3)C13—C14—C17—O164.2 (5)
C8—Fe1—C10—C681.2 (3)C13—C14—C17—C1857.0 (6)
C8—Fe1—C10—C936.3 (3)C15—C14—C17—O1115.2 (5)
C9—Fe1—C10—C6117.5 (4)C15—C14—C17—C18123.5 (5)
C9—Fe1—C10—C90.0 (3)C14—C15—C16—C110.2 (7)
C20—Fe2—C19—C200.0 (3)Fe2—C19—C20—Fe20.00 (3)
C20—Fe2—C19—C23118.2 (4)Fe2—C19—C20—C2158.8 (3)
C20—Fe2—C19—C29120.1 (5)C23—C19—C20—Fe259.3 (3)
C21—Fe2—C19—C2037.4 (3)C23—C19—C20—C210.5 (5)
C21—Fe2—C19—C2380.8 (3)C29—C19—C20—Fe2121.3 (4)
C21—Fe2—C19—C29157.4 (4)C29—C19—C20—C21179.9 (4)
C22—Fe2—C19—C2080.6 (3)Fe2—C19—C23—Fe20.00 (3)
C22—Fe2—C19—C2337.6 (3)Fe2—C19—C23—C2260.0 (3)
C22—Fe2—C19—C29159.3 (4)C20—C19—C23—Fe260.0 (3)
C23—Fe2—C19—C20118.2 (4)C20—C19—C23—C220.0 (5)
C23—Fe2—C19—C230.0 (3)C29—C19—C23—Fe2120.6 (4)
C23—Fe2—C19—C29121.8 (5)C29—C19—C23—C22179.4 (4)
C24—Fe2—C19—C20127.8 (4)Fe2—C19—C29—C3080.3 (4)
C24—Fe2—C19—C23114.0 (4)Fe2—C19—C29—C34101.6 (4)
C24—Fe2—C19—C297.7 (6)C20—C19—C29—C30170.7 (5)
C25—Fe2—C19—C2086.5 (4)C20—C19—C29—C3411.2 (7)
C25—Fe2—C19—C23155.3 (5)C23—C19—C29—C309.9 (7)
C25—Fe2—C19—C2933.6 (6)C23—C19—C29—C34168.2 (5)
C26—Fe2—C19—C2054.2 (6)Fe2—C20—C21—Fe20.00 (3)
C26—Fe2—C19—C23172.4 (5)Fe2—C20—C21—C2259.3 (3)
C26—Fe2—C19—C2965.9 (7)C19—C20—C21—Fe258.5 (3)
C27—Fe2—C19—C20160.2 (9)C19—C20—C21—C220.8 (5)
C27—Fe2—C19—C2342.0 (10)Fe2—C21—C22—Fe20.00 (3)
C27—Fe2—C19—C2979.7 (10)Fe2—C21—C22—C2359.0 (3)
C28—Fe2—C19—C20169.1 (6)C20—C21—C22—Fe259.8 (3)
C28—Fe2—C19—C2372.8 (5)C20—C21—C22—C230.8 (6)
C28—Fe2—C19—C2949.0 (7)Fe2—C22—C23—Fe20.00 (3)
C19—Fe2—C20—C190.0 (3)Fe2—C22—C23—C1960.2 (3)
C19—Fe2—C20—C21119.1 (4)C21—C22—C23—Fe259.6 (4)
C21—Fe2—C20—C19119.1 (4)C21—C22—C23—C190.5 (6)
C21—Fe2—C20—C210.0 (3)Fe2—C24—C25—Fe20.00 (3)
C22—Fe2—C20—C1982.0 (3)Fe2—C24—C25—C2659.4 (4)
C22—Fe2—C20—C2137.0 (3)C28—C24—C25—Fe259.9 (5)
C23—Fe2—C20—C1938.2 (3)C28—C24—C25—C260.5 (8)
C23—Fe2—C20—C2180.9 (3)Fe2—C24—C28—Fe20.00 (3)
C24—Fe2—C20—C1973.1 (5)Fe2—C24—C28—C2759.9 (5)
C24—Fe2—C20—C21167.8 (6)C25—C24—C28—Fe260.4 (5)
C25—Fe2—C20—C19113.1 (4)C25—C24—C28—C270.4 (8)
C25—Fe2—C20—C21127.9 (4)Fe2—C25—C26—Fe20.00 (3)
C26—Fe2—C20—C19155.1 (5)Fe2—C25—C26—C2759.9 (5)
C26—Fe2—C20—C2185.8 (5)C24—C25—C26—Fe259.5 (5)
C27—Fe2—C20—C19169.9 (6)C24—C25—C26—C270.4 (8)
C27—Fe2—C20—C2150.8 (8)Fe2—C26—C27—Fe20.00 (3)
C28—Fe2—C20—C1937.2 (12)Fe2—C26—C27—C2860.2 (5)
C28—Fe2—C20—C21156.3 (10)C25—C26—C27—Fe260.3 (5)
C19—Fe2—C21—C2038.2 (3)C25—C26—C27—C280.1 (8)
C19—Fe2—C21—C2281.7 (3)Fe2—C27—C28—Fe20.00 (3)
C20—Fe2—C21—C200.0 (3)Fe2—C27—C28—C2460.5 (4)
C20—Fe2—C21—C22119.9 (4)C26—C27—C28—Fe260.7 (5)
C22—Fe2—C21—C20119.9 (4)C26—C27—C28—C240.2 (8)
C22—Fe2—C21—C220.0 (3)C19—C29—C30—C31179.2 (4)
C23—Fe2—C21—C2082.2 (3)C34—C29—C30—C311.0 (7)
C23—Fe2—C21—C2237.8 (3)C19—C29—C34—C33178.8 (4)
C24—Fe2—C21—C2042.1 (12)C30—C29—C34—C330.7 (7)
C24—Fe2—C21—C22162.1 (10)C29—C30—C31—C320.3 (7)
C25—Fe2—C21—C2073.5 (5)C30—C31—C32—C330.8 (7)
C25—Fe2—C21—C22166.6 (5)C30—C31—C32—C35179.1 (4)
C26—Fe2—C21—C20113.3 (4)C31—C32—C33—C341.2 (7)
C26—Fe2—C21—C22126.8 (5)C35—C32—C33—C34179.5 (4)
C27—Fe2—C21—C20155.3 (5)C31—C32—C35—O252.2 (6)
C27—Fe2—C21—C2284.8 (5)C31—C32—C35—C3664.8 (6)
C28—Fe2—C21—C20167.3 (5)C33—C32—C35—O2129.5 (5)
C28—Fe2—C21—C2247.4 (7)C33—C32—C35—C36113.4 (5)
C19—Fe2—C22—C2181.7 (3)C32—C33—C34—C290.5 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H18···O20.742.042.779 (4)178
O2—H36···O1i0.722.042.750 (5)169
Symmetry code: (i) x+1/2, y1/2, z+1.

Experimental details

(I)(II)
Crystal data
Chemical formulaC18H18FeOC18H18FeO
Mr306.17306.17
Crystal system, space groupMonoclinic, C2Monoclinic, C2
Temperature (K)296296
a, b, c (Å)29.033 (2), 5.943 (2), 16.753 (2)29.042 (2), 5.946 (3), 16.753 (2)
β (°) 90.562 (7) 90.587 (8)
V3)2890.5 (11)2892.8 (15)
Z88
Radiation typeCu KαCu Kα
µ (mm1)8.298.28
Crystal size (mm)0.80 × 0.12 × 0.040.50 × 0.17 × 0.07
Data collection
DiffractometerRigaku AFC5R
diffractometer
Rigaku AFC5R
diffractometer
Absorption correctionNumerical
(NUMABS; Higashi, 1999)
Numerical
(NUMABS; Higashi, 1999)
Tmin, Tmax0.194, 0.7180.150, 0.585
No. of measured, independent and
observed [F2 > 2.0σ(F2)] reflections
4415, 4012, 3411 4383, 3984, 3437
Rint0.0350.054
(sin θ/λ)max1)0.6100.610
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.029, 0.066, 1.00 0.035, 0.077, 1.00
No. of reflections40123984
No. of parameters398398
No. of restraints??
H-atom treatmentH-atom parameters constrainedH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.43, 0.490.41, 0.45
Absolute structureFlack (1983); 920 Friedel pairsFlack (1983); 927 Friedel pairs
Absolute structure parameter0.021 (5)0.000 (6)

Computer programs: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992), CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2001), SIR92 (Altomare et al., 1994), PATTY in DIRDIF92 (Beurskens et al., 1992), CRYSTALS (Watkin et al., 1996), ORTEP-3 for Windows (Farrugia, 1997).

Selected bond lengths (Å) for (I) top
Fe1—C12.050 (3)C7—C81.422 (6)
Fe1—C22.040 (4)C8—C91.394 (7)
Fe1—C32.050 (4)C9—C101.410 (5)
Fe1—C42.040 (4)C11—C121.388 (5)
Fe1—C52.036 (3)C11—C161.387 (5)
Fe1—C62.033 (3)C12—C131.395 (4)
Fe1—C72.035 (4)C13—C141.380 (6)
Fe1—C82.040 (3)C14—C151.374 (5)
Fe1—C92.044 (4)C14—C171.514 (4)
Fe1—C102.038 (4)C15—C161.387 (4)
Fe2—C192.052 (3)C17—C181.515 (4)
Fe2—C202.025 (4)C19—C201.422 (5)
Fe2—C212.033 (4)C19—C231.436 (5)
Fe2—C222.044 (3)C19—C291.477 (4)
Fe2—C232.049 (3)C20—C211.413 (5)
Fe2—C242.018 (3)C21—C221.395 (6)
Fe2—C252.019 (4)C22—C231.424 (5)
Fe2—C262.027 (4)C24—C251.400 (7)
Fe2—C272.033 (5)C24—C281.377 (8)
Fe2—C282.036 (4)C25—C261.411 (8)
O1—C171.437 (5)C26—C271.369 (9)
O2—C351.424 (4)C27—C281.379 (6)
C1—C21.418 (5)C29—C301.403 (5)
C1—C51.422 (5)C29—C341.382 (5)
C1—C111.482 (4)C30—C311.396 (4)
C2—C31.412 (5)C31—C321.352 (6)
C3—C41.410 (6)C32—C331.383 (5)
C4—C51.417 (5)C32—C351.523 (4)
C6—C71.414 (6)C33—C341.385 (4)
C6—C101.414 (7)C35—C361.506 (6)
Hydrogen-bond geometry (Å, º) for (I) top
D—H···AD—HH···AD···AD—H···A
O1—H18···O20.772.012.780 (3)173.2
O2—H36···O1i0.732.022.738 (4)165.3
Symmetry code: (i) x+1/2, y+1/2, z+1.
Selected bond lengths (Å) for (II) top
Fe1—C12.045 (4)C7—C81.422 (6)
Fe1—C22.031 (4)C8—C91.380 (8)
Fe1—C32.036 (5)C9—C101.412 (7)
Fe1—C42.041 (5)C11—C121.382 (6)
Fe1—C52.041 (5)C11—C161.392 (7)
Fe1—C62.031 (4)C12—C131.392 (5)
Fe1—C72.038 (5)C13—C141.386 (6)
Fe1—C82.039 (5)C14—C151.371 (7)
Fe1—C92.036 (4)C14—C171.523 (5)
Fe1—C102.033 (5)C15—C161.393 (5)
Fe2—C192.048 (4)C17—C181.502 (6)
Fe2—C202.065 (4)C19—C201.446 (6)
Fe2—C212.047 (4)C19—C231.416 (6)
Fe2—C222.042 (5)C19—C291.477 (5)
Fe2—C232.027 (5)C20—C211.413 (6)
Fe2—C242.024 (4)C21—C221.401 (8)
Fe2—C252.036 (6)C22—C231.411 (6)
Fe2—C262.019 (6)C24—C251.36 (1)
Fe2—C272.017 (4)C24—C281.401 (9)
Fe2—C282.034 (5)C25—C261.361 (7)
O1—C171.427 (6)C26—C271.348 (11)
O2—C351.443 (5)C27—C281.44 (1)
C1—C21.401 (6)C29—C301.379 (6)
C1—C51.410 (6)C29—C341.392 (6)
C1—C111.496 (5)C30—C311.382 (5)
C2—C31.421 (6)C31—C321.382 (6)
C3—C41.397 (8)C32—C331.361 (7)
C4—C51.425 (7)C32—C351.503 (5)
C6—C71.402 (8)C33—C341.389 (5)
C6—C101.407 (7)C35—C361.525 (8)
Hydrogen-bond geometry (Å, º) for (II) top
D—H···AD—HH···AD···AD—H···A
O1—H18···O20.742.042.779 (4)178.1
O2—H36···O1i0.722.042.750 (5)169.2
Symmetry code: (i) x+1/2, y1/2, z+1.
 

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