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In the mol­ecular structure of 5-ferrocenyl-5-methyl­tetra­hydro­furan-2-one, [Fe(C5H5)(C10H11O2)], the five-membered heterocyclic ring adopts a distorted envelope conformation. The ferrocenyl substituent is in an equatorial position with respect to this ring. In the crystal structure, there are close C—H...O and C—H...π inter­molecular contacts.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805006239/lh6364sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805006239/lh6364Isup2.hkl
Contains datablock I

CCDC reference: 270471

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.049
  • wR factor = 0.127
  • Data-to-parameter ratio = 13.7

checkCIF/PLATON results

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Alert level C PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature 293 PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT480_ALERT_4_C Long H...A H-Bond Reported H14A .. CG1 .. 2.89 Ang.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 67.98 From the CIF: _reflns_number_total 2253 Count of symmetry unique reflns 1208 Completeness (_total/calc) 186.51% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1045 Fraction of Friedel pairs measured 0.865 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1989); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1998); software used to prepare material for publication: SHELXL97, WinGX (Farrugia, 1999) and PARST97 (Nardelli, 1996).

5-Ferrocenyl-5-methyltetrahydrofuran-2-one top
Crystal data top
[Fe(C5H5)(C10H11O2)]F(000) = 296
Mr = 284.13Dx = 1.487 Mg m3
Monoclinic, P21Cu Kα radiation, λ = 1.54178 Å
Hall symbol: P 2ybCell parameters from 25 reflections
a = 5.8067 (10) Åθ = 34.9–38.2°
b = 12.7007 (14) ŵ = 9.45 mm1
c = 8.7274 (7) ÅT = 293 K
β = 99.643 (14)°Block, orange
V = 634.54 (14) Å30.35 × 0.25 × 0.25 mm
Z = 2
Data collection top
Rigaku AFC-5S
diffractometer
1856 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.065
Graphite monochromatorθmax = 68.0°, θmin = 5.1°
ω scansh = 66
Absorption correction: analytical
(de Meulenaer & Tompa, 1965)
k = 1415
Tmin = 0.137, Tmax = 0.201l = 1010
4444 measured reflections3 standard reflections every 150 reflections
2253 independent reflections intensity decay: 1.2%
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.049 w = 1/[σ2(Fo2) + (0.0506P)2 + 0.5135P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.127(Δ/σ)max < 0.001
S = 1.09Δρmax = 0.35 e Å3
2253 reflectionsΔρmin = 0.50 e Å3
165 parametersExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1 restraintExtinction coefficient: 0.0053 (8)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), with 1045 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.011 (9)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.85951 (11)0.59955 (6)0.88365 (7)0.0435 (3)
C10.6700 (8)0.5896 (6)0.6642 (5)0.0430 (12)
C20.5448 (10)0.6467 (5)0.7650 (6)0.0495 (14)
H20.39910.62910.78840.059*
C30.6818 (11)0.7348 (5)0.8232 (7)0.0588 (16)
H30.64210.78480.89210.071*
C40.8875 (12)0.7338 (6)0.7590 (7)0.0639 (17)
H41.00610.78370.77680.077*
C50.8844 (10)0.6440 (4)0.6627 (6)0.0481 (14)
H51.00170.62400.60800.058*
C60.9101 (12)0.4517 (6)0.9753 (7)0.0666 (18)
H60.85220.38980.92640.080*
C70.7965 (12)0.5154 (7)1.0707 (7)0.076 (2)
H70.64990.50231.09610.092*
C80.9374 (10)0.6014 (9)1.1212 (5)0.0732 (19)
H80.90190.65551.18520.088*
C91.1453 (9)0.5912 (8)1.0572 (6)0.0648 (16)
H91.27110.63751.07200.078*
C101.1274 (11)0.4984 (6)0.9668 (7)0.0588 (17)
H101.23930.47270.91160.071*
C110.5886 (9)0.4956 (4)0.5700 (6)0.0433 (13)
O120.4430 (7)0.4335 (3)0.6615 (4)0.0539 (10)
C130.5010 (13)0.3314 (5)0.6650 (7)0.0649 (17)
C140.6896 (12)0.3112 (5)0.5729 (8)0.0690 (18)
H14A0.62770.27740.47500.083*
H14B0.80990.26660.63010.083*
C150.7859 (11)0.4186 (5)0.5458 (7)0.0575 (15)
H15A0.82070.42430.44130.069*
H15B0.92710.43260.61950.069*
O130.4021 (11)0.2702 (4)0.7374 (7)0.107 (2)
C160.4328 (11)0.5242 (6)0.4184 (6)0.0595 (16)
H16A0.30390.56580.43980.089*
H16B0.37490.46110.36490.089*
H16C0.52110.56380.35460.089*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0407 (4)0.0601 (5)0.0258 (3)0.0042 (5)0.0060 (2)0.0019 (5)
C10.046 (3)0.055 (3)0.0238 (18)0.004 (3)0.0058 (18)0.001 (3)
C20.049 (3)0.060 (4)0.035 (3)0.005 (3)0.007 (2)0.002 (2)
C30.071 (4)0.051 (4)0.045 (3)0.010 (3)0.017 (3)0.014 (3)
C40.068 (4)0.071 (4)0.046 (3)0.012 (4)0.013 (3)0.003 (3)
C50.051 (3)0.060 (4)0.031 (2)0.008 (3)0.000 (2)0.003 (2)
C60.070 (4)0.079 (5)0.043 (3)0.002 (4)0.014 (3)0.013 (3)
C70.050 (4)0.141 (7)0.036 (3)0.017 (4)0.000 (3)0.028 (4)
C80.064 (4)0.123 (6)0.028 (2)0.025 (6)0.007 (2)0.006 (5)
C90.047 (3)0.096 (5)0.043 (2)0.001 (5)0.016 (2)0.004 (5)
C100.052 (4)0.079 (5)0.041 (3)0.022 (3)0.004 (3)0.001 (3)
C110.047 (3)0.048 (3)0.032 (2)0.000 (3)0.001 (2)0.003 (2)
O120.057 (2)0.057 (3)0.048 (2)0.007 (2)0.0088 (18)0.0015 (19)
C130.090 (5)0.052 (4)0.052 (3)0.006 (4)0.006 (3)0.004 (3)
C140.081 (5)0.059 (4)0.064 (4)0.003 (4)0.001 (4)0.006 (3)
C150.064 (4)0.060 (4)0.047 (3)0.001 (3)0.006 (3)0.007 (3)
O130.145 (5)0.076 (4)0.107 (4)0.024 (4)0.042 (4)0.017 (3)
C160.072 (4)0.066 (4)0.033 (3)0.010 (3)0.011 (3)0.003 (3)
Geometric parameters (Å, º) top
Fe1—C32.028 (6)C6—H60.9300
Fe1—C22.034 (5)C7—C81.391 (12)
Fe1—C72.035 (6)C7—H70.9300
Fe1—C52.037 (5)C8—C91.418 (8)
Fe1—C62.042 (7)C8—H80.9300
Fe1—C42.043 (7)C9—C101.413 (11)
Fe1—C12.047 (4)C9—H90.9300
Fe1—C82.047 (5)C10—H100.9300
Fe1—C92.053 (5)C11—O121.483 (6)
Fe1—C102.054 (6)C11—C161.517 (7)
C1—C51.426 (8)C11—C151.547 (8)
C1—C21.429 (8)O12—C131.339 (7)
C1—C111.481 (9)C13—O131.206 (8)
C2—C31.417 (9)C13—C141.486 (10)
C2—H20.9300C14—C151.508 (9)
C3—C41.401 (9)C14—H14A0.9700
C3—H30.9300C14—H14B0.9700
C4—C51.415 (9)C15—H15A0.9700
C4—H40.9300C15—H15B0.9700
C5—H50.9300C16—H16A0.9600
C6—C71.402 (10)C16—H16B0.9600
C6—C101.407 (9)C16—H16C0.9600
C3—Fe1—C240.8 (2)C5—C4—H4125.7
C3—Fe1—C7120.1 (3)Fe1—C4—H4127.1
C2—Fe1—C7107.2 (3)C4—C5—C1108.0 (5)
C3—Fe1—C568.4 (2)C4—C5—Fe169.9 (3)
C2—Fe1—C568.7 (2)C1—C5—Fe169.9 (3)
C7—Fe1—C5162.8 (3)C4—C5—H5126.0
C3—Fe1—C6156.1 (3)C1—C5—H5126.0
C2—Fe1—C6121.9 (3)Fe1—C5—H5125.7
C7—Fe1—C640.2 (3)C7—C6—C10107.7 (7)
C5—Fe1—C6126.6 (3)C7—C6—Fe169.6 (4)
C3—Fe1—C440.3 (3)C10—C6—Fe170.4 (4)
C2—Fe1—C468.2 (2)C7—C6—H6126.2
C7—Fe1—C4155.0 (3)C10—C6—H6126.2
C5—Fe1—C440.6 (2)Fe1—C6—H6125.5
C6—Fe1—C4163.0 (3)C8—C7—C6109.3 (6)
C3—Fe1—C168.8 (3)C8—C7—Fe170.6 (4)
C2—Fe1—C141.0 (2)C6—C7—Fe170.2 (4)
C7—Fe1—C1125.3 (3)C8—C7—H7125.3
C5—Fe1—C140.9 (2)C6—C7—H7125.3
C6—Fe1—C1109.2 (3)Fe1—C7—H7125.5
C4—Fe1—C168.4 (3)C7—C8—C9107.3 (8)
C3—Fe1—C8105.7 (3)C7—C8—Fe169.6 (3)
C2—Fe1—C8122.7 (2)C9—C8—Fe170.0 (3)
C7—Fe1—C839.9 (3)C7—C8—H8126.3
C5—Fe1—C8156.5 (3)C9—C8—H8126.3
C6—Fe1—C867.7 (4)Fe1—C8—H8125.7
C4—Fe1—C8120.4 (4)C10—C9—C8107.9 (7)
C1—Fe1—C8160.3 (2)C10—C9—Fe169.9 (3)
C3—Fe1—C9123.3 (3)C8—C9—Fe169.5 (3)
C2—Fe1—C9159.5 (3)C10—C9—H9126.0
C7—Fe1—C967.2 (3)C8—C9—H9126.0
C5—Fe1—C9122.4 (2)Fe1—C9—H9126.1
C6—Fe1—C967.6 (3)C6—C10—C9107.7 (6)
C4—Fe1—C9108.0 (3)C6—C10—Fe169.5 (4)
C1—Fe1—C9158.2 (2)C9—C10—Fe169.8 (3)
C8—Fe1—C940.5 (2)C6—C10—H10126.1
C3—Fe1—C10160.8 (3)C9—C10—H10126.1
C2—Fe1—C10157.9 (3)Fe1—C10—H10126.1
C7—Fe1—C1067.4 (3)C1—C11—O12106.7 (4)
C5—Fe1—C10109.8 (2)C1—C11—C16112.3 (5)
C6—Fe1—C1040.2 (3)O12—C11—C16106.7 (4)
C4—Fe1—C10125.9 (3)C1—C11—C15114.2 (5)
C1—Fe1—C10123.3 (2)O12—C11—C15103.9 (4)
C8—Fe1—C1067.9 (3)C16—C11—C15112.3 (5)
C9—Fe1—C1040.2 (3)C13—O12—C11111.3 (5)
C5—C1—C2107.1 (5)O13—C13—O12119.8 (7)
C5—C1—C11125.7 (5)O13—C13—C14129.1 (7)
C2—C1—C11127.1 (5)O12—C13—C14111.1 (6)
C5—C1—Fe169.2 (3)C13—C14—C15104.8 (5)
C2—C1—Fe169.0 (3)C13—C14—H14A110.8
C11—C1—Fe1129.8 (4)C15—C14—H14A110.8
C3—C2—C1107.9 (5)C13—C14—H14B110.8
C3—C2—Fe169.4 (3)C15—C14—H14B110.8
C1—C2—Fe170.0 (3)H14A—C14—H14B108.9
C3—C2—H2126.0C14—C15—C11104.4 (5)
C1—C2—H2126.0C14—C15—H15A110.9
Fe1—C2—H2126.2C11—C15—H15A110.9
C4—C3—C2108.4 (6)C14—C15—H15B110.9
C4—C3—Fe170.5 (4)C11—C15—H15B110.9
C2—C3—Fe169.8 (3)H15A—C15—H15B108.9
C4—C3—H3125.8C11—C16—H16A109.5
C2—C3—H3125.8C11—C16—H16B109.5
Fe1—C3—H3125.5H16A—C16—H16B109.5
C3—C4—C5108.5 (6)C11—C16—H16C109.5
C3—C4—Fe169.3 (4)H16A—C16—H16C109.5
C5—C4—Fe169.5 (4)H16B—C16—H16C109.5
C3—C4—H4125.7
C3—Fe1—C1—C581.1 (4)C1—Fe1—C6—C7122.3 (4)
C2—Fe1—C1—C5118.9 (6)C8—Fe1—C6—C736.9 (4)
C7—Fe1—C1—C5166.2 (4)C9—Fe1—C6—C780.8 (4)
C6—Fe1—C1—C5124.3 (4)C10—Fe1—C6—C7118.5 (6)
C4—Fe1—C1—C537.8 (4)C3—Fe1—C6—C10159.9 (5)
C8—Fe1—C1—C5158.3 (11)C2—Fe1—C6—C10162.8 (3)
C9—Fe1—C1—C546.8 (11)C7—Fe1—C6—C10118.5 (6)
C10—Fe1—C1—C581.9 (5)C5—Fe1—C6—C1076.8 (4)
C3—Fe1—C1—C237.8 (4)C4—Fe1—C6—C1040.3 (10)
C7—Fe1—C1—C274.9 (5)C1—Fe1—C6—C10119.2 (4)
C5—Fe1—C1—C2118.9 (6)C8—Fe1—C6—C1081.6 (4)
C6—Fe1—C1—C2116.8 (4)C9—Fe1—C6—C1037.7 (4)
C4—Fe1—C1—C281.2 (4)C10—C6—C7—C80.4 (7)
C8—Fe1—C1—C239.4 (13)Fe1—C6—C7—C859.9 (5)
C9—Fe1—C1—C2165.7 (9)C10—C6—C7—Fe160.3 (4)
C10—Fe1—C1—C2159.2 (4)C3—Fe1—C7—C878.1 (4)
C3—Fe1—C1—C11159.1 (6)C2—Fe1—C7—C8120.7 (4)
C2—Fe1—C1—C11121.3 (6)C5—Fe1—C7—C8165.9 (8)
C7—Fe1—C1—C1146.5 (6)C6—Fe1—C7—C8120.0 (6)
C5—Fe1—C1—C11119.7 (6)C4—Fe1—C7—C845.5 (7)
C6—Fe1—C1—C114.5 (5)C1—Fe1—C7—C8162.2 (4)
C4—Fe1—C1—C11157.5 (5)C9—Fe1—C7—C838.3 (5)
C8—Fe1—C1—C1182.0 (13)C10—Fe1—C7—C882.1 (4)
C9—Fe1—C1—C1172.9 (11)C3—Fe1—C7—C6161.9 (4)
C10—Fe1—C1—C1137.8 (6)C2—Fe1—C7—C6119.3 (4)
C5—C1—C2—C30.3 (6)C5—Fe1—C7—C645.9 (10)
C11—C1—C2—C3176.1 (5)C4—Fe1—C7—C6165.5 (5)
Fe1—C1—C2—C359.2 (4)C1—Fe1—C7—C677.8 (4)
C5—C1—C2—Fe158.9 (3)C8—Fe1—C7—C6120.0 (6)
C11—C1—C2—Fe1124.7 (6)C9—Fe1—C7—C681.7 (5)
C7—Fe1—C2—C3116.4 (4)C10—Fe1—C7—C637.9 (4)
C5—Fe1—C2—C381.3 (4)C6—C7—C8—C90.4 (7)
C6—Fe1—C2—C3158.0 (4)Fe1—C7—C8—C960.1 (4)
C4—Fe1—C2—C337.5 (4)C6—C7—C8—Fe159.7 (4)
C1—Fe1—C2—C3119.2 (5)C3—Fe1—C8—C7118.5 (4)
C8—Fe1—C2—C375.5 (5)C2—Fe1—C8—C777.3 (5)
C9—Fe1—C2—C345.6 (10)C5—Fe1—C8—C7169.6 (6)
C10—Fe1—C2—C3171.5 (6)C6—Fe1—C8—C737.2 (4)
C3—Fe1—C2—C1119.2 (5)C4—Fe1—C8—C7159.5 (4)
C7—Fe1—C2—C1124.4 (4)C1—Fe1—C8—C747.7 (13)
C5—Fe1—C2—C137.9 (4)C9—Fe1—C8—C7118.3 (8)
C6—Fe1—C2—C182.9 (4)C10—Fe1—C8—C780.7 (5)
C4—Fe1—C2—C181.7 (4)C3—Fe1—C8—C9123.3 (6)
C8—Fe1—C2—C1165.3 (5)C2—Fe1—C8—C9164.4 (5)
C9—Fe1—C2—C1164.8 (8)C7—Fe1—C8—C9118.3 (8)
C10—Fe1—C2—C152.3 (8)C5—Fe1—C8—C951.3 (11)
C1—C2—C3—C40.6 (6)C6—Fe1—C8—C981.1 (6)
Fe1—C2—C3—C460.2 (4)C4—Fe1—C8—C982.2 (7)
C1—C2—C3—Fe159.6 (4)C1—Fe1—C8—C9165.9 (10)
C2—Fe1—C3—C4119.1 (5)C10—Fe1—C8—C937.5 (6)
C7—Fe1—C3—C4159.4 (4)C7—C8—C9—C100.3 (7)
C5—Fe1—C3—C437.2 (3)Fe1—C8—C9—C1059.6 (4)
C6—Fe1—C3—C4171.0 (5)C7—C8—C9—Fe159.8 (4)
C1—Fe1—C3—C481.2 (4)C3—Fe1—C9—C10166.6 (4)
C8—Fe1—C3—C4118.8 (4)C2—Fe1—C9—C10159.5 (7)
C9—Fe1—C3—C478.3 (4)C7—Fe1—C9—C1081.4 (5)
C10—Fe1—C3—C451.2 (8)C5—Fe1—C9—C1082.5 (5)
C7—Fe1—C3—C281.5 (4)C6—Fe1—C9—C1037.6 (4)
C5—Fe1—C3—C282.0 (4)C4—Fe1—C9—C10124.8 (4)
C6—Fe1—C3—C251.9 (7)C1—Fe1—C9—C1048.2 (12)
C4—Fe1—C3—C2119.1 (5)C8—Fe1—C9—C10119.1 (8)
C1—Fe1—C3—C237.9 (3)C3—Fe1—C9—C874.3 (7)
C8—Fe1—C3—C2122.1 (4)C2—Fe1—C9—C840.3 (12)
C9—Fe1—C3—C2162.6 (3)C7—Fe1—C9—C837.7 (6)
C10—Fe1—C3—C2170.3 (6)C5—Fe1—C9—C8158.3 (6)
C2—C3—C4—C51.2 (7)C6—Fe1—C9—C881.5 (6)
Fe1—C3—C4—C558.5 (4)C4—Fe1—C9—C8116.0 (6)
C2—C3—C4—Fe159.8 (4)C1—Fe1—C9—C8167.3 (9)
C2—Fe1—C4—C338.0 (3)C10—Fe1—C9—C8119.1 (8)
C7—Fe1—C4—C346.0 (7)C7—C6—C10—C90.2 (7)
C5—Fe1—C4—C3120.3 (5)Fe1—C6—C10—C959.6 (4)
C6—Fe1—C4—C3167.4 (7)C7—C6—C10—Fe159.8 (4)
C1—Fe1—C4—C382.3 (3)C8—C9—C10—C60.0 (7)
C8—Fe1—C4—C378.1 (4)Fe1—C9—C10—C659.3 (4)
C9—Fe1—C4—C3120.6 (4)C8—C9—C10—Fe159.3 (4)
C10—Fe1—C4—C3161.5 (3)C3—Fe1—C10—C6155.1 (7)
C3—Fe1—C4—C5120.3 (5)C2—Fe1—C10—C642.0 (8)
C2—Fe1—C4—C582.3 (4)C7—Fe1—C10—C638.0 (4)
C7—Fe1—C4—C5166.3 (5)C5—Fe1—C10—C6123.9 (4)
C6—Fe1—C4—C547.2 (10)C4—Fe1—C10—C6166.5 (4)
C1—Fe1—C4—C538.0 (3)C1—Fe1—C10—C680.4 (4)
C8—Fe1—C4—C5161.7 (3)C8—Fe1—C10—C681.2 (5)
C9—Fe1—C4—C5119.1 (4)C9—Fe1—C10—C6118.9 (6)
C10—Fe1—C4—C578.2 (4)C3—Fe1—C10—C936.1 (9)
C3—C4—C5—C11.4 (7)C2—Fe1—C10—C9160.9 (6)
Fe1—C4—C5—C159.8 (4)C7—Fe1—C10—C981.0 (5)
C3—C4—C5—Fe158.4 (4)C5—Fe1—C10—C9117.2 (4)
C2—C1—C5—C41.0 (6)C6—Fe1—C10—C9118.9 (6)
C11—C1—C5—C4175.4 (5)C4—Fe1—C10—C974.6 (5)
Fe1—C1—C5—C459.8 (4)C1—Fe1—C10—C9160.7 (4)
C2—C1—C5—Fe158.8 (3)C8—Fe1—C10—C937.7 (5)
C11—C1—C5—Fe1124.8 (6)C5—C1—C11—O12149.8 (5)
C3—Fe1—C5—C436.9 (4)C2—C1—C11—O1234.5 (7)
C2—Fe1—C5—C480.9 (4)Fe1—C1—C11—O1258.0 (6)
C7—Fe1—C5—C4160.2 (8)C5—C1—C11—C1693.7 (6)
C6—Fe1—C5—C4164.5 (4)C2—C1—C11—C1682.0 (7)
C1—Fe1—C5—C4119.0 (5)Fe1—C1—C11—C16174.5 (4)
C8—Fe1—C5—C442.9 (8)C5—C1—C11—C1535.6 (7)
C9—Fe1—C5—C479.7 (5)C2—C1—C11—C15148.7 (5)
C10—Fe1—C5—C4122.6 (4)Fe1—C1—C11—C1556.1 (6)
C3—Fe1—C5—C182.1 (4)C1—C11—O12—C13133.0 (5)
C2—Fe1—C5—C138.1 (4)C16—C11—O12—C13106.9 (5)
C7—Fe1—C5—C141.2 (10)C15—C11—O12—C1311.9 (6)
C6—Fe1—C5—C176.5 (4)C11—O12—C13—O13178.5 (6)
C4—Fe1—C5—C1119.0 (5)C11—O12—C13—C141.4 (7)
C8—Fe1—C5—C1161.8 (7)O13—C13—C14—C15165.4 (7)
C9—Fe1—C5—C1161.3 (5)O12—C13—C14—C1514.5 (7)
C10—Fe1—C5—C1118.4 (4)C13—C14—C15—C1120.7 (6)
C3—Fe1—C6—C741.5 (7)C1—C11—C15—C14135.8 (5)
C2—Fe1—C6—C778.7 (4)O12—C11—C15—C1419.9 (5)
C5—Fe1—C6—C7164.7 (4)C16—C11—C15—C1494.9 (6)
C4—Fe1—C6—C7158.8 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8···O13i0.932.473.290 (9)147
C14—H14A···Cg1ii0.972.893.777 (9)153
Symmetry codes: (i) x+1, y+1/2, z+2; (ii) x+1, y1/2, z+1.
 

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