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The title compound, [Fe10(C14H11O2)10(CH3O)20], takes the form of a so-called `ferric wheel', consisting of ten Fe cations, linked by carboxyl­ate and methoxo anions. The complex is ring-shaped with the moiety formula [FeIII(carboxyl­ate)(methoxo)2]10 and is located on a crystallographic inversion centre. The unit cell contains two independent regions filled with disordered solvent of unknown composition.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802002465/bt6110sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802002465/bt6110Isup2.hkl
Contains datablock I

CCDC reference: 182579

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.078
  • wR factor = 0.173
  • Data-to-parameter ratio = 16.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
RINTA_01 Alert C The value of Rint is greater than 0.10 Rint given 0.119 PLAT_213 Alert C Atom C31A has ADP max/min Ratio ........... 3.20 prolate PLAT_213 Alert C Atom C107 has ADP max/min Ratio ........... 3.30 prolate PLAT_213 Alert C Atom C205 has ADP max/min Ratio ........... 3.30 prolate PLAT_213 Alert C Atom C206 has ADP max/min Ratio ........... 3.80 prolate PLAT_213 Alert C Atom C207 has ADP max/min Ratio ........... 3.50 prolate PLAT_213 Alert C Atom C208 has ADP max/min Ratio ........... 3.50 prolate PLAT_213 Alert C Atom C209 has ADP max/min Ratio ........... 3.40 prolate PLAT_368 Alert C Short C(sp2)-C(sp2) Bond C(413) - C(414) = 1.19 Ang. PLAT_602 Alert C VERY LARGE Solvent Accessible VOID(S) in Structure !
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
10 Alert Level C = Please check

Comment top

The title compound, (I), was obtained as a side product in the study of the coordination behaviour of a tridentate nitrogen-containing organic ligand in the presence of various carboxylates (Mimmi et al., 2002)

The decairon complex presented here is a so-called `ferric wheel', a circular array containing ten segments (see Fig. 1). Each segment consists of an iron cation, connected to the next Fe cation by a triple link formed by two methoxo anions and one carboxylate anion. The moiety formula of the wheel is therefore [FeIII(carboxylate)(methoxo)2]10. The wheel is located on the crystallographic inversion centre with coordinates (1/2,0,0). The FeO6 chromophores display a distorted octahedral coordination sphere, with deviations from ideal angles up to 12°. All Fe cations lie in one plane [maximum deviation of the least-squares plane through the ten Fe ions is 0.030 (1) Å]. Similar structures have been reported with other carboxylate anions: chloroacetate (Taft et al., 1994), acetate (Benelli, 1996) and 3-(4-methylbenzoyl)proprionate (Frey et al., 2000). In all these structures, the triple link between pairs of adjacent iron cations is formed by one carboxylate anion and two methoxo anions. The Fe···Fe distances and Fe···Fe···Fe angles in (I) lie in the same ranges as found for the previously reported ferric-wheel structures.

The methoxo ions pointing inward (i.e. to the `axle' of the wheel) are disordered over two positions, which can be characterized as axial or equatorial with respect to the Fe10 plane. In both orientations, the angle between the vector O—Me and the plane Fe—O—F–e is equal, however. An all-equatorial conformation is not possible due to the occurrence of collisions between the methyl moieties. The phenyl moieties display high anistropicity in their atomic displacement parameters, indicative of slight disorder (see Fig. 1). Attempts to refine two-site disorder models to describe this disorder gave unsatisfactory results. The crystal structure contains two separate areas filled with disordered solvent molecules, each located on a crystallographic inversion centre. The nature of the solvent could not be established unambiguously (see Experimental).

Experimental top

The title compound was obtained as a side product in the preparation of complexes of FeIII cations with N,N-bis(2-ethyl-5-methylimidazol-4-ylmethyl)aminopropane in the presence of 2,2-diphenylacetate anions. Crystals were obtained by vapor diffusion of diethyl ether and toluene into a solution of the complex mixture in methanol.

Refinement top

The disorder of the Me moieties of the methoxo ions located on the inside of the ring is described with a two-site model. The occupation factor of the major component refined to a value of 0.696 (4). Disordered solvent is present in two voids per unit cell, each located on a crystallographic inversion centre. Solvents used in synthesis and crystallization (toluene, diethyl ether and methanol) could not be recognized in the disordered electron density. The contribution of the disordered solved to the diffraction pattern was therefore incorporated in the model using PLATON/SQUEEZE (van der Sluis & Spek, 1990; Spek, 2002). A total of 75 e were found in a void of 453 Å3 [located at (0,0,0)], whereas 92 e were found in a void of 323 Å3 [located at (0,1/2,0)]. Methyl moieties were described as rigid groups with the C atom as carrier and were allowed to rotate around the C—C bond. All other H atoms were included at calculated positions, riding on their carrier atoms. Isotropic displacement parameters of the H atoms were coupled to the equivalent isotropic displacement parameter of their carrier atoms by a fixed factor.

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2002); software used to prepare material for publication: PLATON.

Figures top
[Figure 1] Fig. 1. View of the title compound with the atom-numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 30% probability level. H atoms have been omitted for clarity.
(I) top
Crystal data top
[Fe10(C14H11O2)10(CH3O)20]Z = 1
Mr = 3291.47F(000) = 1710
Triclinic, P1Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set.
Hall symbol: -P 1Dx = 1.235 Mg m3
a = 12.4268 (12) ÅMo Kα radiation, λ = 0.71073 Å
b = 18.8782 (16) ÅCell parameters from 408 reflections
c = 19.5576 (16) Åθ = 2.0–25.0°
α = 82.98 (1)°µ = 0.86 mm1
β = 77.686 (10)°T = 150 K
γ = 82.656 (10)°Block, brown
V = 4424.4 (7) Å30.20 × 0.15 × 0.10 mm
Data collection top
Nonius KappaCCD area-detector
diffractometer
8452 reflections with I > 2σ(I)
Radiation source: Rotating AnodeRint = 0.119
Graphite monochromatorθmax = 25.4°, θmin = 1.1°
Detector resolution: 18.4 pixels mm-1h = 1414
ϕ scans and ω scans with κ offsetk = 2222
91822 measured reflectionsl = 2323
16169 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.078Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.173H atoms treated by a mixture of independent and constrained refinement
S = 1.11 w = 1/[σ2(Fo2) + (0.05P)2 + 5.P]
where P = (Fo2 + 2Fc2)/3
16169 reflections(Δ/σ)max = 0.008
977 parametersΔρmax = 0.79 e Å3
960 restraintsΔρmin = 0.52 e Å3
Crystal data top
[Fe10(C14H11O2)10(CH3O)20]γ = 82.656 (10)°
Mr = 3291.47V = 4424.4 (7) Å3
Triclinic, P1Z = 1
a = 12.4268 (12) ÅMo Kα radiation
b = 18.8782 (16) ŵ = 0.86 mm1
c = 19.5576 (16) ÅT = 150 K
α = 82.98 (1)°0.20 × 0.15 × 0.10 mm
β = 77.686 (10)°
Data collection top
Nonius KappaCCD area-detector
diffractometer
8452 reflections with I > 2σ(I)
91822 measured reflectionsRint = 0.119
16169 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.078960 restraints
wR(F2) = 0.173H atoms treated by a mixture of independent and constrained refinement
S = 1.11Δρmax = 0.79 e Å3
16169 reflectionsΔρmin = 0.52 e Å3
977 parameters
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs 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*/UeqOcc. (<1)
Fe10.27243 (7)0.22868 (4)1.05187 (4)0.0440 (3)
Fe20.38596 (7)0.23537 (4)0.89897 (4)0.0532 (3)
Fe30.53431 (8)0.15450 (4)0.78439 (4)0.0620 (3)
Fe40.67531 (8)0.01627 (4)0.74884 (4)0.0584 (3)
Fe50.75093 (7)0.13007 (4)0.81350 (4)0.0442 (3)
O110.2990 (3)0.17064 (17)0.97046 (16)0.0470 (13)
O120.3970 (3)0.27267 (18)0.98749 (16)0.0483 (11)
O210.5269 (3)0.17301 (18)0.88311 (16)0.0498 (13)
O220.3775 (4)0.1885 (2)0.81577 (18)0.0672 (15)
O310.5270 (4)0.04968 (18)0.80112 (17)0.0555 (14)
O320.6932 (3)0.11705 (18)0.76016 (18)0.0638 (14)
O410.7340 (3)0.02857 (17)0.83229 (16)0.0476 (13)
O420.6505 (3)0.08477 (18)0.75033 (17)0.0547 (14)
O510.6352 (3)0.16310 (17)0.89202 (16)0.0408 (11)
O520.8387 (3)0.17137 (18)0.88552 (17)0.0481 (12)
O1010.1591 (3)0.2966 (2)1.00747 (18)0.0582 (14)
O1020.2465 (3)0.3024 (2)0.89440 (18)0.0672 (16)
O2010.4661 (4)0.31626 (19)0.83888 (19)0.0724 (14)
O2020.5745 (4)0.2568 (2)0.75261 (19)0.0805 (16)
O3010.5180 (4)0.1501 (2)0.68360 (18)0.0829 (16)
O3020.6266 (4)0.0494 (2)0.65520 (18)0.0756 (16)
O4010.8317 (4)0.0017 (2)0.68881 (18)0.0703 (14)
O4020.8872 (3)0.11053 (19)0.73759 (17)0.0572 (14)
O5010.7637 (3)0.22763 (18)0.77654 (16)0.0493 (13)
O5020.7471 (3)0.30137 (17)0.87623 (17)0.0461 (14)
C11A0.2131 (8)0.1324 (5)0.9576 (4)0.062 (3)0.696 (4)
C120.4332 (6)0.3404 (3)0.9930 (3)0.075 (3)
C21A0.6207 (8)0.1884 (5)0.9066 (5)0.069 (3)0.696 (4)
C220.2929 (7)0.2041 (5)0.7743 (3)0.105 (3)
C31A0.4379 (10)0.0178 (6)0.8070 (10)0.158 (7)0.696 (4)
C320.7784 (6)0.1578 (3)0.7226 (4)0.095 (3)
C41A0.8120 (9)0.0035 (5)0.8586 (5)0.075 (4)0.696 (4)
C420.6230 (7)0.1182 (4)0.6955 (4)0.095 (3)
C51A0.5295 (7)0.1819 (5)0.8812 (4)0.064 (3)0.696 (4)
C520.9546 (5)0.1881 (4)0.8747 (4)0.084 (3)
C1030.1654 (5)0.3173 (3)0.9433 (3)0.063 (2)
C1040.0666 (6)0.3656 (4)0.9217 (3)0.082 (3)
C1050.0902 (8)0.4446 (4)0.9044 (4)0.096 (3)
C1060.0015 (8)0.4963 (5)0.9144 (4)0.131 (4)
C1070.0141 (11)0.5698 (6)0.8968 (6)0.144 (4)
C1080.1177 (13)0.5889 (7)0.8751 (7)0.180 (6)
C1090.2063 (11)0.5398 (5)0.8667 (7)0.190 (6)
C1100.1924 (10)0.4681 (5)0.8832 (6)0.146 (4)
C1110.0366 (6)0.3337 (5)0.8609 (4)0.087 (3)
C1120.0183 (8)0.2740 (6)0.8765 (5)0.121 (4)
C1130.0414 (8)0.2419 (6)0.8220 (5)0.143 (5)
C1140.0100 (8)0.2683 (7)0.7531 (5)0.130 (5)
C1150.0435 (7)0.3304 (6)0.7373 (4)0.117 (4)
C1160.0653 (6)0.3614 (5)0.7919 (4)0.097 (3)
C2030.5387 (6)0.3124 (3)0.7835 (3)0.078 (3)
C2040.5870 (7)0.3808 (4)0.7503 (4)0.104 (3)
C2050.5170 (10)0.4241 (4)0.7023 (4)0.128 (3)
C2060.4150 (10)0.4059 (7)0.6992 (8)0.234 (6)
C2070.3496 (11)0.4375 (9)0.6451 (9)0.303 (8)
C2080.3971 (13)0.4987 (9)0.6048 (9)0.264 (7)
C2090.4950 (13)0.5162 (6)0.6067 (6)0.181 (5)
C2100.5557 (10)0.4789 (4)0.6535 (4)0.145 (4)
C2110.6163 (9)0.4226 (4)0.8068 (5)0.114 (3)
C2120.7147 (11)0.4078 (7)0.8251 (8)0.190 (6)
C2130.7404 (11)0.4401 (8)0.8798 (9)0.221 (7)
C2140.6609 (12)0.4878 (7)0.9142 (8)0.186 (6)
C2150.5623 (10)0.5030 (4)0.8966 (6)0.130 (4)
C2160.5394 (8)0.4699 (4)0.8422 (4)0.122 (3)
C3030.5678 (6)0.1066 (3)0.6403 (3)0.073 (3)
C3040.5549 (7)0.1239 (3)0.5638 (3)0.081 (2)
C3050.5971 (6)0.1949 (4)0.5334 (3)0.078 (3)
C3060.6725 (9)0.1953 (6)0.4728 (5)0.176 (5)
C3070.7116 (11)0.2539 (8)0.4403 (8)0.227 (7)
C3080.6879 (9)0.3182 (7)0.4735 (7)0.150 (5)
C3090.6058 (9)0.3221 (5)0.5303 (5)0.129 (4)
C3100.5602 (8)0.2561 (4)0.5613 (4)0.102 (3)
C3110.4395 (8)0.1174 (4)0.5547 (3)0.088 (3)
C3120.3435 (8)0.1598 (5)0.5880 (4)0.112 (3)
C3130.2367 (9)0.1546 (6)0.5768 (5)0.130 (4)
C3140.2237 (11)0.1089 (7)0.5294 (6)0.164 (6)
C3150.3162 (12)0.0755 (6)0.4896 (6)0.147 (5)
C3160.4175 (11)0.0823 (6)0.5007 (6)0.142 (5)
C4030.9013 (6)0.0559 (3)0.6940 (3)0.063 (2)
C4041.0114 (6)0.0529 (4)0.6428 (3)0.078 (2)
C4051.0205 (6)0.0994 (4)0.5842 (3)0.076 (3)
C4060.9820 (7)0.1637 (4)0.5939 (4)0.106 (3)
C4070.9998 (9)0.2071 (5)0.5400 (4)0.155 (5)
C4081.0575 (10)0.1802 (6)0.4722 (5)0.158 (5)
C4091.0974 (8)0.1160 (5)0.4644 (4)0.116 (4)
C4101.0804 (6)0.0764 (4)0.5179 (3)0.087 (3)
C4111.1088 (9)0.0740 (7)0.6795 (5)0.151 (5)
C4121.1442 (8)0.1446 (8)0.7013 (5)0.169 (5)
C4131.2340 (11)0.1691 (11)0.7309 (9)0.257 (8)
C4141.3002 (17)0.1280 (13)0.7293 (10)0.321 (10)
C4151.2887 (15)0.0626 (13)0.7022 (11)0.326 (10)
C4161.1887 (13)0.0387 (10)0.6724 (9)0.267 (8)
C5030.7563 (5)0.2889 (3)0.8106 (3)0.0472 (19)
C5040.7601 (6)0.3518 (3)0.7690 (3)0.0632 (19)
C5050.8749 (7)0.3770 (3)0.7346 (3)0.078 (3)
C5060.8982 (9)0.4436 (4)0.7111 (4)0.124 (4)
C5071.0007 (12)0.4698 (7)0.6775 (6)0.164 (6)
C5081.0854 (12)0.4299 (7)0.6699 (7)0.190 (6)
C5091.0715 (9)0.3613 (6)0.6932 (6)0.187 (5)
C5100.9638 (8)0.3377 (4)0.7253 (4)0.118 (3)
C5110.6794 (8)0.3330 (3)0.7173 (4)0.083 (3)
C5120.5708 (10)0.3480 (5)0.7384 (6)0.148 (4)
C5130.4946 (12)0.3267 (6)0.6940 (8)0.193 (6)
C5140.5360 (15)0.2923 (6)0.6267 (9)0.191 (6)
C5150.6415 (12)0.2784 (6)0.6062 (6)0.152 (5)
C5160.7160 (9)0.2974 (4)0.6514 (4)0.114 (3)
C11B0.3198 (17)0.0941 (11)0.9716 (10)0.0610*0.304 (4)
C21B0.5560 (17)0.1179 (11)0.9380 (11)0.0700*0.304 (4)
C31B0.469 (3)0.013 (2)0.871 (2)0.1570*0.304 (4)
C41B0.7069 (19)0.0030 (12)0.8996 (11)0.0750*0.304 (4)
C51B0.5432 (16)0.1179 (11)0.9245 (10)0.0640*0.304 (4)
H12C0.433600.345001.042300.1120*
H21A0.615600.169800.956000.1040*0.696 (4)
H11A0.246800.092100.930400.0920*0.696 (4)
H11B0.165200.165000.931200.0920*0.696 (4)
H11C0.169100.114201.002600.0920*0.696 (4)
H12A0.382700.379200.975500.1120*
H12B0.508200.343200.964800.1120*
H31A0.456300.025600.782200.2350*0.696 (4)
H31B0.382700.050400.786400.2350*0.696 (4)
H31C0.407700.004800.856900.2350*0.696 (4)
H32A0.846900.125900.710400.1420*
H32B0.790400.193500.751900.1420*
H32C0.757200.182200.679600.1420*
H41A0.797800.055900.851200.1120*0.696 (4)
H41B0.887000.011800.833800.1120*0.696 (4)
H41C0.805200.011300.909000.1120*0.696 (4)
H42A0.572100.084900.672000.1420*
H21B0.623400.240500.901800.1040*0.696 (4)
H21C0.688000.165800.878100.1040*0.696 (4)
H22A0.316300.239600.734700.1580*
H22B0.223700.223300.803500.1580*
H22C0.281300.160000.756400.1580*
H52A0.976200.203400.920100.1250*
H52B0.990900.145500.852600.1250*
H52C0.977200.226900.844000.1250*
H1040.002400.363100.962300.0980*
H1060.073600.482300.932900.1570*
H1070.047800.605200.900200.1720*
H1080.128200.638400.865500.2150*
H1090.278400.554400.849600.2280*
H1100.256100.434000.879600.1750*
H1120.040400.254800.923900.1450*
H1130.080200.200400.832800.1710*
H1140.024700.244500.716500.1560*
H1150.064300.350600.690100.1410*
H1160.101700.403900.781700.1160*
H2040.659200.365500.719200.1250*
H2060.383800.370500.734000.2800*
H2070.285100.419500.638300.3630*
H2080.355100.528400.574900.3170*
H2090.524500.554800.575600.2170*
H2100.627700.491700.652000.1740*
H2120.768800.374700.800600.2280*
H2130.810600.429100.892600.2650*
H2140.676600.510500.951200.2230*
H2150.508000.536100.921000.1570*
H2160.468800.480500.829700.1460*
H3040.604500.086400.536800.0970*
H3060.698200.151200.453000.2110*
H3070.756100.253500.394300.2730*
H3080.729200.357800.455900.1800*
H3090.578700.366400.549300.1550*
H3100.503000.256600.602200.1220*
H3120.352100.192900.619000.1340*
H3130.174200.182000.601500.1560*
H3140.151800.100800.524600.1960*
H3150.308900.047500.453900.1770*
H3160.479400.061500.469400.1700*
H4041.015900.002300.621400.0930*
H4060.941600.179700.638900.1270*
H4070.974500.253400.547500.1860*
H4081.067600.207400.433100.1900*
H4091.138100.098800.419900.1390*
H4101.109700.031400.511100.1050*
H4121.100600.180100.694700.2030*
H4131.243300.217000.752000.3080*
H4141.363800.144200.748900.3860*
H4151.342500.030800.701200.3910*
H4161.185400.006900.646000.3210*
H5040.731400.392200.803200.0760*
H5060.839700.473400.718600.1490*
H5071.012000.515400.659700.1970*
H5081.157300.448800.648000.2280*
H5091.131300.333000.687600.2250*
H5100.950900.291500.741800.1420*
H5120.547300.372900.783200.1780*
H5130.418900.335000.708500.2310*
H5140.487000.278600.595000.2290*
H5150.666100.255500.560500.1830*
H5160.790400.286100.637400.1370*
H42B0.587500.161600.715600.1420*
H42C0.690700.131100.661300.1420*
H51A0.484700.198500.926500.0950*0.696 (4)
H51B0.543600.220100.849800.0950*0.696 (4)
H51C0.489500.139600.860100.0950*0.696 (4)
H11D0.249200.073100.981700.0920*0.304 (4)
H11E0.361800.075301.008200.0920*0.304 (4)
H11F0.362600.081300.925800.0920*0.304 (4)
H21D0.635200.101500.926200.1040*0.304 (4)
H21E0.513000.077200.941200.1040*0.304 (4)
H21F0.539300.138300.983300.1040*0.304 (4)
H31D0.430900.049500.901500.2350*0.304 (4)
H31E0.524000.017500.893200.2350*0.304 (4)
H31F0.415000.016400.861700.2350*0.304 (4)
H41D0.762600.027600.904000.1120*0.304 (4)
H41E0.705400.043800.935900.1120*0.304 (4)
H41F0.633900.024800.905600.1120*0.304 (4)
H51D0.474700.132900.916500.0950*0.304 (4)
H51E0.550300.068100.904400.0950*0.304 (4)
H51F0.541200.121300.975200.0950*0.304 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0642 (6)0.0314 (4)0.0294 (4)0.0070 (4)0.0046 (4)0.0030 (3)
Fe20.0879 (7)0.0296 (5)0.0305 (4)0.0104 (4)0.0006 (4)0.0031 (3)
Fe30.1128 (8)0.0301 (5)0.0278 (4)0.0158 (5)0.0025 (4)0.0030 (3)
Fe40.1044 (7)0.0287 (5)0.0296 (4)0.0134 (5)0.0008 (4)0.0024 (3)
Fe50.0676 (6)0.0292 (4)0.0298 (4)0.0042 (4)0.0054 (4)0.0034 (3)
O110.077 (3)0.031 (2)0.0300 (18)0.0001 (18)0.0094 (17)0.0001 (15)
O120.071 (2)0.031 (2)0.0353 (19)0.0029 (18)0.0015 (17)0.0035 (15)
O210.082 (3)0.029 (2)0.0292 (18)0.0089 (19)0.0020 (18)0.0057 (15)
O220.110 (3)0.054 (3)0.0290 (19)0.025 (2)0.013 (2)0.0076 (17)
O310.100 (3)0.026 (2)0.0318 (19)0.011 (2)0.0064 (19)0.0012 (15)
O320.106 (3)0.027 (2)0.039 (2)0.003 (2)0.021 (2)0.0003 (16)
O410.080 (3)0.0288 (19)0.0272 (18)0.0021 (18)0.0002 (17)0.0013 (14)
O420.095 (3)0.029 (2)0.036 (2)0.0164 (19)0.0200 (19)0.0011 (15)
O510.049 (2)0.0274 (19)0.0394 (19)0.0064 (17)0.0046 (16)0.0046 (15)
O520.057 (2)0.046 (2)0.038 (2)0.0027 (19)0.0098 (17)0.0059 (16)
O1010.073 (3)0.053 (2)0.036 (2)0.020 (2)0.0053 (18)0.0073 (18)
O1020.093 (3)0.056 (3)0.034 (2)0.030 (2)0.003 (2)0.0114 (18)
O2010.114 (3)0.027 (2)0.049 (2)0.012 (2)0.028 (2)0.0043 (17)
O2020.142 (4)0.029 (2)0.041 (2)0.016 (2)0.026 (2)0.0078 (17)
O3010.163 (4)0.040 (2)0.026 (2)0.036 (3)0.006 (2)0.0021 (17)
O3020.143 (4)0.040 (2)0.031 (2)0.027 (2)0.014 (2)0.0024 (17)
O4010.115 (3)0.033 (2)0.040 (2)0.012 (2)0.017 (2)0.0078 (18)
O4020.080 (3)0.041 (2)0.038 (2)0.002 (2)0.0064 (19)0.0042 (17)
O5010.082 (3)0.0264 (19)0.0339 (19)0.0108 (18)0.0108 (18)0.0003 (15)
O5020.074 (3)0.027 (2)0.0298 (19)0.0118 (18)0.0061 (18)0.0013 (15)
C11A0.087 (7)0.056 (6)0.044 (5)0.014 (5)0.014 (4)0.006 (4)
C120.114 (6)0.046 (4)0.058 (4)0.027 (4)0.012 (4)0.012 (3)
C21A0.077 (6)0.068 (7)0.056 (5)0.004 (5)0.006 (4)0.024 (5)
C220.130 (6)0.133 (7)0.050 (4)0.038 (6)0.033 (4)0.027 (4)
C31A0.088 (7)0.040 (7)0.31 (2)0.002 (6)0.044 (11)0.031 (10)
C320.131 (6)0.033 (4)0.092 (5)0.005 (4)0.041 (5)0.008 (4)
C41A0.123 (9)0.034 (5)0.068 (6)0.004 (5)0.025 (6)0.002 (4)
C420.155 (7)0.062 (5)0.082 (5)0.025 (5)0.076 (5)0.012 (4)
C51A0.070 (6)0.047 (6)0.065 (6)0.004 (5)0.006 (5)0.014 (4)
C520.059 (4)0.111 (6)0.076 (5)0.015 (4)0.019 (4)0.025 (4)
C1030.078 (4)0.054 (4)0.043 (3)0.018 (3)0.006 (3)0.008 (3)
C1040.087 (5)0.091 (4)0.053 (4)0.039 (4)0.017 (3)0.006 (3)
C1050.129 (6)0.081 (4)0.067 (5)0.051 (4)0.042 (5)0.007 (4)
C1060.168 (7)0.107 (6)0.102 (6)0.088 (6)0.056 (6)0.007 (5)
C1070.202 (9)0.102 (6)0.122 (8)0.099 (7)0.084 (8)0.019 (6)
C1080.226 (11)0.093 (7)0.202 (12)0.074 (7)0.070 (12)0.010 (7)
C1090.194 (9)0.063 (6)0.281 (14)0.035 (6)0.030 (10)0.025 (8)
C1100.152 (7)0.067 (5)0.202 (10)0.033 (5)0.045 (8)0.020 (6)
C1110.087 (5)0.107 (6)0.054 (4)0.025 (4)0.014 (4)0.011 (4)
C1120.145 (8)0.136 (8)0.075 (5)0.015 (6)0.017 (5)0.007 (5)
C1130.145 (8)0.189 (10)0.098 (6)0.042 (7)0.019 (6)0.010 (6)
C1140.096 (7)0.210 (11)0.090 (5)0.020 (6)0.023 (5)0.022 (6)
C1150.091 (7)0.189 (10)0.065 (5)0.002 (6)0.016 (5)0.003 (5)
C1160.094 (6)0.132 (7)0.057 (4)0.005 (5)0.025 (4)0.020 (4)
C2030.122 (6)0.032 (3)0.054 (4)0.007 (3)0.024 (4)0.008 (3)
C2040.142 (6)0.037 (4)0.091 (5)0.006 (4)0.056 (4)0.006 (3)
C2050.184 (8)0.044 (4)0.098 (5)0.025 (5)0.060 (5)0.031 (4)
C2060.128 (8)0.187 (11)0.288 (13)0.036 (7)0.026 (7)0.187 (10)
C2070.154 (10)0.291 (15)0.354 (16)0.028 (8)0.002 (9)0.255 (13)
C2080.200 (12)0.191 (12)0.281 (14)0.073 (9)0.051 (10)0.172 (11)
C2090.257 (12)0.077 (7)0.127 (8)0.038 (8)0.072 (8)0.059 (6)
C2100.266 (10)0.046 (5)0.078 (6)0.010 (6)0.051 (6)0.011 (4)
C2110.143 (7)0.034 (4)0.125 (6)0.008 (5)0.059 (5)0.005 (4)
C2120.140 (8)0.154 (10)0.267 (14)0.003 (8)0.027 (8)0.124 (10)
C2130.147 (9)0.199 (12)0.327 (16)0.017 (8)0.002 (9)0.157 (11)
C2140.193 (11)0.129 (10)0.223 (12)0.036 (9)0.043 (9)0.095 (9)
C2150.184 (9)0.035 (5)0.139 (8)0.027 (6)0.056 (7)0.018 (5)
C2160.172 (7)0.034 (4)0.112 (6)0.005 (5)0.068 (5)0.001 (4)
C3030.136 (6)0.042 (4)0.029 (3)0.020 (4)0.008 (3)0.000 (3)
C3040.142 (5)0.054 (4)0.026 (3)0.035 (4)0.000 (3)0.002 (3)
C3050.087 (5)0.082 (4)0.045 (4)0.024 (4)0.004 (3)0.020 (3)
C3060.168 (9)0.124 (7)0.143 (8)0.072 (6)0.073 (7)0.079 (6)
C3070.177 (11)0.149 (9)0.256 (14)0.028 (9)0.098 (10)0.072 (8)
C3080.118 (8)0.150 (8)0.169 (10)0.049 (7)0.035 (6)0.087 (7)
C3090.196 (10)0.110 (6)0.099 (6)0.053 (7)0.073 (6)0.039 (5)
C3100.188 (8)0.068 (4)0.046 (4)0.029 (5)0.020 (4)0.019 (3)
C3110.149 (6)0.063 (5)0.045 (4)0.003 (4)0.004 (4)0.013 (3)
C3120.142 (6)0.115 (7)0.077 (5)0.004 (6)0.021 (5)0.016 (5)
C3130.128 (6)0.169 (9)0.088 (6)0.008 (7)0.006 (6)0.025 (5)
C3140.177 (9)0.173 (11)0.150 (10)0.080 (8)0.003 (8)0.049 (7)
C3150.212 (11)0.115 (8)0.130 (9)0.002 (9)0.061 (8)0.041 (6)
C3160.195 (9)0.118 (8)0.117 (7)0.035 (8)0.050 (7)0.047 (6)
C4030.104 (4)0.038 (4)0.037 (3)0.003 (3)0.002 (3)0.001 (3)
C4040.095 (4)0.063 (4)0.056 (4)0.001 (4)0.010 (3)0.020 (3)
C4050.090 (5)0.048 (4)0.060 (4)0.033 (3)0.017 (3)0.018 (3)
C4060.143 (7)0.070 (5)0.072 (5)0.003 (5)0.046 (5)0.012 (4)
C4070.247 (11)0.098 (7)0.087 (6)0.033 (7)0.063 (7)0.031 (5)
C4080.233 (11)0.112 (7)0.090 (6)0.013 (7)0.070 (7)0.038 (5)
C4090.154 (8)0.078 (5)0.072 (5)0.037 (5)0.033 (5)0.013 (4)
C4100.096 (5)0.071 (5)0.061 (4)0.032 (4)0.020 (4)0.015 (3)
C4110.132 (6)0.196 (10)0.121 (7)0.083 (6)0.039 (6)0.093 (7)
C4120.091 (7)0.249 (10)0.114 (7)0.043 (7)0.012 (5)0.068 (8)
C4130.101 (9)0.372 (17)0.238 (13)0.031 (9)0.014 (9)0.179 (13)
C4140.222 (15)0.43 (2)0.293 (16)0.118 (13)0.124 (13)0.250 (16)
C4150.197 (12)0.41 (2)0.38 (2)0.112 (14)0.167 (13)0.200 (17)
C4160.196 (12)0.345 (15)0.280 (15)0.119 (11)0.142 (11)0.158 (13)
C5030.067 (4)0.028 (3)0.041 (3)0.012 (3)0.010 (3)0.001 (2)
C5040.114 (4)0.029 (3)0.044 (3)0.004 (3)0.017 (3)0.003 (2)
C5050.130 (5)0.038 (4)0.045 (4)0.030 (4)0.002 (4)0.007 (3)
C5060.182 (8)0.077 (5)0.098 (6)0.042 (5)0.007 (6)0.047 (5)
C5070.207 (11)0.123 (9)0.130 (9)0.086 (7)0.002 (9)0.051 (8)
C5080.196 (10)0.131 (10)0.164 (10)0.067 (8)0.082 (10)0.003 (8)
C5090.160 (7)0.114 (8)0.201 (11)0.032 (6)0.106 (8)0.023 (7)
C5100.125 (6)0.065 (5)0.119 (7)0.026 (4)0.051 (6)0.002 (5)
C5110.160 (6)0.032 (4)0.072 (4)0.002 (4)0.061 (5)0.004 (3)
C5120.194 (8)0.074 (6)0.220 (9)0.065 (7)0.139 (7)0.043 (6)
C5130.244 (10)0.100 (8)0.292 (13)0.067 (8)0.191 (10)0.050 (9)
C5140.323 (13)0.075 (7)0.244 (12)0.048 (10)0.215 (12)0.018 (7)
C5150.301 (13)0.080 (7)0.107 (7)0.007 (9)0.126 (8)0.009 (5)
C5160.219 (8)0.070 (5)0.063 (4)0.019 (5)0.064 (5)0.015 (4)
Geometric parameters (Å, º) top
Fe1—Fe23.0170 (11)C52—H52B0.9806
Fe2—Fe33.0175 (12)C52—H52C0.9792
Fe3—Fe43.0196 (12)C203—C2041.509 (10)
Fe4—Fe53.0172 (11)C204—C2111.560 (12)
Fe5—Fe1i3.0161 (11)C104—H1040.9997
Fe1—O111.989 (3)C204—C2051.512 (13)
Fe1—O121.978 (4)C205—C2061.370 (18)
Fe1—O1012.042 (4)C205—C2101.379 (12)
Fe1—O51i1.974 (4)C206—C2071.49 (2)
Fe1—O52i1.978 (4)C106—H1060.9500
Fe1—O502i2.040 (3)C107—H1070.9489
Fe2—O111.973 (3)C207—C2081.43 (2)
Fe2—O121.984 (3)C108—H1080.9504
Fe2—O211.970 (4)C208—C2091.31 (2)
Fe2—O221.972 (4)C109—H1090.9505
Fe2—O1022.022 (4)C209—C2101.380 (17)
Fe2—O2012.039 (4)C110—H1100.9503
Fe3—O211.985 (3)C211—C2121.333 (18)
Fe3—O221.963 (5)C211—C2161.357 (12)
Fe3—O311.976 (4)C112—H1120.9492
Fe3—O321.987 (4)C212—C2131.40 (2)
Fe3—O2022.046 (4)C113—H1130.9506
Fe3—O3012.037 (4)C213—C2141.37 (2)
Fe4—O311.974 (5)C214—C2151.33 (2)
Fe4—O321.988 (4)C114—H1140.9503
Fe4—O411.981 (3)C215—C2161.393 (14)
Fe4—O421.967 (4)C115—H1150.9496
Fe4—O3022.051 (4)C116—H1160.9504
Fe4—O4012.056 (5)C303—C3041.530 (8)
Fe5—O411.972 (3)C304—C3051.509 (10)
Fe5—O421.985 (4)C304—C3111.504 (13)
Fe5—O511.967 (3)C204—H2041.0011
Fe5—O521.988 (4)C305—C3101.325 (11)
Fe5—O4022.040 (4)C305—C3061.345 (12)
Fe5—O5012.035 (3)C306—C3071.303 (19)
O11—C11A1.442 (11)C206—H2060.9501
O11—C11B1.43 (2)C307—C3081.41 (2)
O12—C121.432 (7)C207—H2070.9496
O21—C21A1.415 (11)C308—C3091.341 (16)
O21—C21B1.47 (2)C208—H2080.9508
O22—C221.441 (9)C209—H2090.9488
O31—C31A1.304 (14)C309—C3101.446 (13)
O31—C31B1.53 (4)C210—H2100.9498
O32—C321.411 (8)C311—C3121.428 (13)
O41—C41A1.418 (11)C311—C3161.403 (14)
O41—C41B1.42 (2)C312—C3131.408 (15)
O42—C421.429 (9)C212—H2120.9489
O51—C51A1.467 (10)C213—H2130.9492
O51—C51B1.42 (2)C313—C3141.387 (16)
O52—C521.410 (8)C314—C3151.370 (19)
O101—C1031.257 (7)C214—H2140.9501
O102—C1031.262 (7)C215—H2150.9493
O201—C2031.256 (7)C315—C3161.35 (2)
O202—C2031.259 (7)C216—H2160.9509
O301—C3031.261 (7)C403—C4041.516 (10)
O302—C3031.264 (7)C404—C4051.504 (9)
O401—C4031.261 (8)C404—C4111.522 (13)
O402—C4031.260 (7)C304—H3041.0005
O501—C5031.266 (7)C405—C4061.339 (11)
O502—C5031.260 (7)C405—C4101.399 (9)
C103—C1041.536 (10)C406—C4071.377 (11)
C104—C1051.540 (11)C306—H3060.9503
C104—C1111.529 (10)C307—H3070.9506
C105—C1061.399 (13)C407—C4081.433 (13)
C105—C1101.362 (16)C408—C4091.347 (15)
C106—C1071.416 (15)C308—H3080.9490
C107—C1081.35 (2)C309—H3090.9495
C108—C1091.341 (19)C409—C4101.325 (11)
C109—C1101.377 (14)C310—H3100.9502
C111—C1121.361 (14)C411—C4161.24 (2)
C111—C1161.375 (11)C411—C4121.394 (19)
C11A—H11C0.9800C412—C4131.368 (19)
C11A—H11A0.9796C312—H3120.9522
C11A—H11B0.9795C413—C4141.19 (3)
C11B—H11D0.9807C313—H3130.9500
C11B—H11E0.9801C414—C4151.29 (3)
C11B—H11F0.9800C314—H3140.9512
C12—H12A0.9800C315—H3150.9511
C112—C1131.385 (14)C415—C4161.48 (3)
C12—H12B0.9807C316—H3160.9494
C12—H12C0.9797C503—C5041.510 (8)
C113—C1141.370 (14)C504—C5051.486 (11)
C114—C1151.391 (16)C504—C5111.552 (11)
C115—C1161.369 (12)C404—H4040.9984
C21A—H21C0.9799C505—C5101.377 (12)
C21A—H21A0.9785C505—C5061.366 (9)
C21A—H21B0.9807C506—C5071.364 (17)
C21B—H21D0.9800C406—H4060.9504
C21B—H21E0.9792C407—H4070.9506
C21B—H21F0.9802C507—C5081.34 (2)
C22—H22C0.9797C408—H4080.9501
C22—H22B0.9790C508—C5091.403 (17)
C22—H22A0.9800C409—H4090.9507
C31A—H31A0.9802C509—C5101.393 (15)
C31A—H31B0.9803C410—H4100.9501
C31A—H31C0.9810C511—C5121.380 (16)
C31B—H31D0.9754C511—C5161.391 (11)
C31B—H31F0.9815C412—H4120.9503
C31B—H31E0.9757C512—C5131.407 (19)
C32—H32B0.9805C413—H4130.9507
C32—H32A0.9806C513—C5141.42 (2)
C32—H32C0.9786C514—C5151.34 (2)
C41A—H41C0.9798C414—H4140.9507
C41A—H41A0.9808C515—C5161.398 (17)
C41A—H41B0.9798C415—H4150.9497
C41B—H41D0.9798C416—H4160.9490
C41B—H41E0.9808C504—H5040.9997
C41B—H41F0.9798C506—H5060.9515
C42—H42B0.9799C507—H5070.9505
C42—H42C0.9808C508—H5080.9496
C42—H42A0.9789C509—H5090.9498
C51A—H51C0.9801C510—H5100.9495
C51A—H51B0.9787C512—H5120.9483
C51A—H51A0.9795C513—H5130.9502
C51B—H51E0.9809C514—H5140.9506
C51B—H51D0.9790C515—H5150.9497
C51B—H51F0.9810C516—H5160.9505
C52—H52A0.9813
Fe1···H41Ei3.4486H11F···C21B2.6495
Fe2···H31D3.4778H11F···Fe33.3785
Fe2···H51Fi3.2664H11F···O222.7608
Fe3···H11F3.3785H12B···H21B2.5394
Fe3···H41F3.4935H12B···O2012.7424
Fe4···H51E3.4115H12C···O502i2.6240
Fe5···H31E3.5073H21A···H51Ai2.4572
O102···C1163.327 (9)H21B···C2032.8652
O102···C1103.105 (10)H21B···O2012.6948
O11···H51Fi2.4750H21B···H12B2.5394
O11···H41Ei2.8301H21C···H41A2.3832
O12···H51Fi2.9080H21C···O322.5713
O12···H21F2.9001H21C···C323.0241
O12···H51Ai2.6276H21C···H32B2.5494
O21···H11F2.7724H21D···C41B2.1354
O21···H31D2.7041H21D···H41F1.5526
O21···H51Fi2.8103H21D···H41D1.9828
O22···H31B2.7273H21E···H11E2.0504
O22···H11F2.7608H21E···C41B2.7005
O31···H21E2.8155H21E···O312.8155
O31···H41F2.6314H21E···C11B2.3369
O32···H41A2.5087H21E···C31B2.1329
O32···H21C2.5713H21E···H51Fi1.8814
O41···H31E2.6208H21E···H31E2.0950
O41···H51E2.5617H21E···H11F1.9461
O42···H31A2.5099H21E···H31D1.5782
O42···H51C2.7995H21E···H41F1.7501
O51···H11Ei2.7193H21E···C51Bi2.7479
O51···H41E2.8042H21F···H11E2.5667
O52···H41E2.8946H21F···C11B3.0139
O52···H11Ci2.5342H21F···O122.9001
O101···H107ii2.7763H21F···H51Ei2.5382
O101···H52Ai2.6571H21F···C51Bi1.8957
O201···C2063.173 (15)H21F···H51Di1.9213
O201···C2163.161 (9)H21F···H51Fi1.1977
O102···H1102.4810H22A···O3012.8979
O102···H11B2.8584H22A···H3122.4604
O102···H22B2.5382H22B···H11B2.5953
O202···C2063.418 (14)H22B···O1022.5382
O201···H21B2.6948H22B···C1113.0380
O201···H2062.5329H22B···C1163.0752
O201···H12B2.7424H22C···H31B2.3590
O301···C3123.127 (10)H31A···C422.9194
O301···C3102.926 (8)H31A···C415v3.0500
O202···H32C2.7328H31A···O422.5099
O202···H32B2.7919H31A···H415v2.3555
O301···H22A2.8979H31A···H51C2.5224
O301···H3102.4207H31B···O222.7273
O301···H3122.6334H31B···H415v2.5595
O302···H42A2.6711H31B···C222.9728
O302···H315iii2.8968H31B···H22C2.3590
O402···C4123.120 (11)H31D···O212.7041
O402···C4063.044 (8)H31D···Fe23.4778
O401···H409iv2.6677H31D···H41F2.5227
O401···H32A2.5329H31D···C21B2.4095
O501···C5103.103 (9)H31D···H21E1.5782
O501···C5163.112 (9)H31E···H41E2.5379
O402···H41B2.8051H31E···Fe53.5073
O402···H4122.8091H31E···O412.6208
O402···H52B2.7950H31E···C21B2.9009
O402···H4062.3919H31E···C41B2.3548
O501···H42B2.7966H31E···H21E2.0950
O501···H51B2.7987H31E···H41F1.7404
O501···H5102.4771H31F···H51D2.4253
O502···H51B2.8962H31F···C51B2.6827
O502···H12Ci2.6240H32A···O4012.5329
C11A···C1033.452 (11)H32B···C113vi3.0166
C11B···C41Bi2.85 (3)H32B···C114vi3.0125
C11B···C51Bi3.02 (3)H32B···H21C2.5494
C11B···C21B2.95 (3)H32B···H113vi2.5090
C21A···C2033.372 (11)H32B···H114vi2.5318
C21B···C41B2.83 (3)H32B···O2022.7919
C21B···C11B2.95 (3)H32C···O2022.7328
C21B···C31B2.93 (4)H41A···O322.5087
C21B···C51Bi2.71 (3)H41A···C323.0070
C31B···C41B3.10 (5)H41A···H21C2.3832
C31B···C21B2.93 (4)H41B···C4032.9175
C41A···C4033.449 (11)H41B···O4022.8051
C41B···C31B3.10 (5)H41C···H11Ci2.4740
C41B···C21B2.83 (3)H41D···C21B2.8930
C41B···C51B3.09 (3)H41D···H21D1.9828
C41B···C11Bi2.85 (3)H41E···H11Ei1.3509
C42···C5163.579 (11)H41E···C51B2.6567
C42···C315iii3.550 (14)H41E···H31E2.5379
C51A···C5033.391 (11)H41E···O512.8042
C51B···C21Bi2.71 (3)H41E···O522.8946
C51B···C11Bi3.02 (3)H41E···H11Di1.8197
C51B···C41B3.09 (3)H41E···Fe1i3.4486
C103···C11A3.452 (11)H41E···H51E2.2597
C106···C106ii3.376 (11)H41E···H51F2.5912
C110···C1163.555 (14)H41E···O11i2.8301
C110···O1023.105 (10)H41E···C11Bi1.9202
C11B···H21F3.0139H41F···O312.6314
C11B···H51Fi2.3353H41F···Fe33.4935
C11B···H41Ei1.9202H41F···H31D2.5227
C11B···H21E2.3369H41F···H31E1.7404
C116···C1103.555 (14)H41F···C21B2.0008
C116···O1023.327 (9)H41F···C31B2.3349
C21B···H11E2.6774H41F···C51B3.0032
C21B···H51Di2.8337H41F···H21D1.5526
C21B···H41F2.0008H41F···H21E1.7501
C21B···H41D2.8930H41F···H11Ei2.3769
C21B···H31E2.9009H41F···H51E2.1545
C21B···H51Fi1.8647H42A···O3022.6711
C21B···H31D2.4095H42B···O5012.7966
C21B···H11F2.6495H42B···C5163.0958
C22···H3122.9959H42C···H315iii2.5875
C22···H31B2.9728H42C···C315iii3.0243
C31A···H51C3.0597H51A···O12i2.6276
C31A···H415v2.8840H51A···H21Ai2.4572
C31B···H21E2.1329H51B···O5012.7987
C31B···H41F2.3349H51B···O5022.8962
C31B···H51D2.7859H51B···C5032.7861
C31B···H11E3.0338H51C···C31A3.0597
C32···H41A3.0070H51C···H31A2.5224
C32···H21C3.0241H51C···O422.7995
C32···H409iv3.0519H51D···C21Bi2.8337
C32···H114vi3.0874H51D···H31F2.4253
C41B···H31E2.3548H51D···H21Fi1.9213
C41B···H11Di2.6538H51D···C31B2.7859
C41B···H21D2.1354H51E···Fe43.4115
C41B···H21E2.7005H51E···O412.5617
C41B···H11Ei2.2098H51E···C41B2.4107
C41B···H51E2.4107H51E···H41E2.2597
C42···H31A2.9194H51E···H41F2.1545
C42···H315iii3.0522H51E···H11Ei2.1989
C51B···H11Ei2.2220H51E···H21Fi2.5382
C51B···H41F3.0032H51F···H21Ei1.8814
C51B···H21Ei2.7479H51F···H21Fi1.1977
C51B···H21Fi1.8957H51F···O12i2.9080
C51B···H31F2.6827H51F···O21i2.8103
C51B···H41E2.6567H51F···C11Bi2.3353
C52···H11Ci2.9605H51F···C21Bi1.8647
C103···H1102.6535H51F···H11Ei1.6781
C103···H11B2.9139H51F···H41E2.5912
C203···C21A3.372 (11)H51F···Fe2i3.2664
C103···H1123.0613H51F···O11i2.4750
C105···H1162.5779H52A···O101i2.6571
C206···O2023.418 (14)H52B···O4022.7950
C106···H213v2.9253H52C···H5102.5623
C206···O2013.173 (15)H104···H1062.3787
C209···C513vii3.597 (17)H104···H1122.4188
C110···H1162.9277H106···C213v2.9585
C111···H22B3.0380H106···H1042.3787
C113···H32Bv3.0166H106···H213v2.1789
C114···H32Bv3.0125H107···O101ii2.7763
C116···H22B3.0752H109···H2162.5675
C216···O2013.161 (9)H110···O1022.4810
C203···H21B2.8652H110···C1032.6535
C203···H2062.4168H112···H1042.4188
C205···H2162.7476H112···C1033.0613
C306···C410iv3.588 (14)H113···H32Bv2.5090
C306···C409iv3.447 (15)H114···H32Bv2.5318
C307···C514iii3.55 (2)H114···C32v3.0874
C207···H508viii2.9969H115···H507viii2.5597
C208···H508viii2.9920H116···C1102.9277
C210···H3093.0659H116···C1052.5779
C310···C3123.354 (14)H204···H2122.3393
C310···O3012.926 (8)H206···C2032.4168
C312···C3103.354 (14)H206···O2012.5329
C312···O3013.127 (10)H208···H508viii2.5792
C213···H106vi2.9585H208···C308ix2.9526
C214···H504vii3.0177H208···H308ix2.3352
C314···C408iii3.586 (19)H212···H2042.3393
C314···C407iii3.559 (17)H213···C106vi2.9253
C215···H512vii3.0392H213···H106vi2.1789
C315···C42iii3.550 (14)H216···C2052.7476
C216···H512vii3.0557H216···H1092.5675
C316···C316iii3.497 (17)H304···H3062.1444
C303···H3102.8948H304···H3162.3638
C303···H3123.0342H306···H3042.1444
C403···C41A3.449 (11)H306···C410iv3.0603
C306···H514iii2.8239H307···C412iv2.9253
C406···C4123.284 (13)H307···C413iv3.0536
C406···O4023.044 (8)H307···H412iv2.5995
C407···C314iii3.559 (17)H307···H509iv2.4019
C307···H514iii2.6718H308···H208ix2.3352
C308···H514iii2.9966H309···C2103.0659
C408···C314iii3.586 (19)H310···C3122.9377
C308···H208ix2.9526H310···H3122.2995
C409···C306iv3.447 (15)H310···O3012.4207
C310···H3122.9325H310···C3032.8948
C410···C306iv3.588 (14)H312···H3102.2995
C410···C410iv3.381 (11)H312···C3033.0342
C412···C4063.284 (13)H312···O3012.6334
C412···O4023.120 (11)H312···C222.9959
C312···H3102.9377H312···C3102.9325
C313···H416v3.0293H312···H22A2.4604
C314···H416v2.7987H314···C408iii2.8235
C315···H42Ciii3.0243H314···C409iii3.0368
C316···H316iii2.8975H314···C407iii2.9328
C403···H4062.6383H315···O302iii2.8968
C503···C51A3.391 (11)H315···C42iii3.0522
C403···H41B2.9175H315···H42Ciii2.5875
C405···H4122.7762H316···H3042.3638
C406···H4122.6698H316···C316iii2.8975
C506···C5163.585 (13)H316···H316iii2.5228
C407···H314iii2.9328H404···H4102.3168
C408···H314iii2.8235H404···H4162.2901
C409···H404iv3.0122H404···C409iv3.0122
C409···H314iii3.0368H406···O4022.3919
C510···O5013.103 (9)H406···C4032.6383
C410···H410iv3.0173H406···H4122.4513
C410···H306iv3.0603H409···O401iv2.6677
C412···H307iv2.9253H409···C32iv3.0519
C513···C209x3.597 (17)H410···H4042.3168
C413···H307iv3.0536H410···C410iv3.0173
C514···C307iii3.55 (2)H412···C4062.6698
C415···H31Avi3.0500H412···O4022.8091
C516···O5013.112 (9)H412···C4052.7762
C516···C423.579 (11)H412···H4062.4513
C516···C5063.585 (13)H412···H307iv2.5995
C503···H51B2.7861H415···H31Avi2.3555
C503···H5102.5018H415···C31Avi2.8840
C505···H5162.6934H415···H31Bvi2.5595
C510···H5163.0301H416···C314vi2.7987
C516···H42B3.0958H416···C313vi3.0293
H11B···C1032.9139H416···H4042.2901
H11B···O1022.8584H504···H5122.3777
H11B···H22B2.5953H504···C214x3.0177
H11C···H41Ci2.4740H504···H5062.4579
H11C···O52i2.5342H506···H5042.4579
H11C···C52i2.9605H507···H115xi2.5597
H11D···H41Ei1.8197H508···C207xi2.9969
H11D···C41Bi2.6538H508···C208xi2.9920
H11E···C21B2.6774H508···H208xi2.5792
H11E···C31B3.0338H509···H307iv2.4019
H11E···C51Bi2.2220H510···O5012.4771
H11E···H41Ei1.3509H510···C5032.5018
H11E···H41Fi2.3769H510···H52C2.5623
H11E···H51Ei2.1989H512···C215x3.0392
H11E···H51Fi1.6781H512···C216x3.0557
H11E···H21F2.5667H512···H5042.3777
H11E···O51i2.7193H514···C306iii2.8239
H11E···C41Bi2.2098H514···C307iii2.6718
H11E···H21E2.0504H514···C308iii2.9966
H11F···H21E1.9461H516···C5052.6934
H11F···O212.7724H516···C5103.0301
Fe5i—Fe1—Fe2141.90 (4)O42—C42—H42A109.51
Fe1—Fe2—Fe3145.88 (4)H51B—C51A—H51C109.47
Fe2—Fe3—Fe4145.94 (4)O51—C51A—H51C109.53
Fe3—Fe4—Fe5142.30 (4)O51—C51A—H51A109.49
Fe4—Fe5—Fe1i143.88 (4)O51—C51A—H51B109.46
O11—Fe1—O1278.01 (14)H51A—C51A—H51B109.49
O11—Fe1—O10189.32 (15)H51A—C51A—H51C109.39
O11—Fe1—O51i96.48 (14)O51—C51B—H51F109.46
O11—Fe1—O52i96.87 (14)O51—C51B—H51E109.46
O11—Fe1—O502i170.87 (14)H51E—C51B—H51F109.32
O12—Fe1—O10191.58 (15)H51D—C51B—H51E109.54
O12—Fe1—O51i95.88 (15)H51D—C51B—H51F109.48
O12—Fe1—O52i171.74 (15)O51—C51B—H51D109.57
O12—Fe1—O502i94.26 (14)H52B—C52—H52C109.48
O51i—Fe1—O101171.35 (15)O52—C52—H52C109.53
O52i—Fe1—O10194.86 (15)O52—C52—H52B109.42
O101—Fe1—O502i86.00 (14)O52—C52—H52A109.40
O51i—Fe1—O52i78.12 (15)H52A—C52—H52B109.47
O51i—Fe1—O502i89.09 (14)H52A—C52—H52C109.52
O52i—Fe1—O502i91.34 (14)O202—C203—C204116.7 (6)
O11—Fe2—O1278.25 (14)O201—C203—O202126.1 (6)
O11—Fe2—O2198.28 (14)O201—C203—C204117.2 (5)
O11—Fe2—O2297.47 (15)C105—C104—H104107.89
O11—Fe2—O10289.56 (15)C103—C104—H104107.84
O11—Fe2—O201169.01 (14)C205—C204—C211115.5 (6)
O12—Fe2—O2199.23 (15)C203—C204—C211111.0 (6)
O12—Fe2—O22174.23 (15)C111—C104—H104107.79
O12—Fe2—O10290.25 (15)C203—C204—C205111.9 (7)
O12—Fe2—O20192.14 (15)C204—C205—C210122.7 (11)
O21—Fe2—O2277.41 (17)C204—C205—C206121.5 (9)
O21—Fe2—O102168.73 (14)C206—C205—C210115.4 (10)
O21—Fe2—O20188.44 (16)C205—C206—C207124.8 (12)
O22—Fe2—O10293.62 (17)C105—C106—H106120.38
O22—Fe2—O20192.46 (16)C107—C106—H106120.23
O102—Fe2—O20185.11 (17)C206—C207—C208110.9 (13)
O21—Fe3—O2277.29 (16)C108—C107—H107120.39
O21—Fe3—O3197.75 (14)C106—C107—H107120.30
O21—Fe3—O3298.93 (15)C109—C108—H108119.20
O21—Fe3—O20288.94 (15)C107—C108—H108119.17
O21—Fe3—O301169.35 (17)C207—C208—C209123.9 (15)
O22—Fe3—O31100.06 (18)C108—C109—H109120.20
O22—Fe3—O32175.62 (15)C110—C109—H109120.12
O22—Fe3—O20291.93 (18)C208—C209—C210120.6 (12)
O22—Fe3—O30193.33 (18)C105—C110—H110119.07
O31—Fe3—O3278.15 (18)C109—C110—H110118.91
O31—Fe3—O202167.29 (18)C205—C210—C209123.3 (12)
O31—Fe3—O30188.75 (15)C204—C211—C212120.1 (9)
O32—Fe3—O20290.18 (17)C212—C211—C216118.9 (10)
O32—Fe3—O30190.63 (17)C204—C211—C216120.8 (9)
O202—Fe3—O30186.34 (16)C211—C212—C213121.6 (12)
O31—Fe4—O3278.20 (16)C111—C112—H112120.51
O31—Fe4—O4196.07 (15)C113—C112—H112120.68
O31—Fe4—O4297.33 (16)C114—C113—H113119.18
O31—Fe4—O30290.48 (17)C212—C213—C214117.9 (13)
O31—Fe4—O401170.93 (15)C112—C113—H113118.94
O32—Fe4—O4196.79 (14)C213—C214—C215121.2 (13)
O32—Fe4—O42172.88 (14)C113—C114—H114120.39
O32—Fe4—O30290.05 (15)C115—C114—H114120.33
O32—Fe4—O40193.60 (16)C214—C215—C216119.5 (10)
O41—Fe4—O4278.05 (14)C116—C115—H115121.07
O41—Fe4—O302171.36 (15)C114—C115—H115121.02
O41—Fe4—O40188.68 (15)C111—C116—H116118.64
O42—Fe4—O30295.56 (15)C211—C216—C215121.0 (10)
O42—Fe4—O40191.21 (15)C115—C116—H116118.60
O302—Fe4—O40185.62 (17)O301—C303—C304117.5 (5)
O41—Fe5—O4277.83 (14)O302—C303—C304117.3 (5)
O41—Fe5—O5197.61 (14)O301—C303—O302125.2 (5)
O41—Fe5—O5298.82 (14)C303—C304—C311112.4 (6)
O41—Fe5—O40288.89 (15)C305—C304—C311114.0 (6)
O41—Fe5—O501169.64 (13)C211—C204—H204105.97
O42—Fe5—O5196.89 (15)C303—C304—C305110.9 (5)
O42—Fe5—O52173.62 (15)C203—C204—H204105.80
O42—Fe5—O40291.41 (15)C205—C204—H204105.88
O42—Fe5—O50193.06 (14)C304—C305—C306117.0 (7)
O51—Fe5—O5278.06 (15)C306—C305—C310119.3 (8)
O51—Fe5—O402170.37 (15)C304—C305—C310123.6 (6)
O51—Fe5—O50188.29 (14)C205—C206—H206117.57
O52—Fe5—O40293.97 (15)C207—C206—H206117.68
O52—Fe5—O50190.71 (14)C305—C306—C307122.4 (11)
O402—Fe5—O50186.39 (14)C206—C207—H207124.48
Fe1—O11—Fe299.22 (15)C306—C307—C308120.0 (13)
Fe1—O11—C11A121.0 (4)C208—C207—H207124.57
Fe1—O11—C11B127.3 (8)C209—C208—H208117.93
Fe2—O11—C11A124.3 (4)C307—C308—C309118.7 (12)
Fe2—O11—C11B122.0 (8)C207—C208—H208118.15
Fe1—O12—Fe299.19 (16)C210—C209—H209119.69
Fe1—O12—C12125.7 (3)C208—C209—H209119.76
Fe2—O12—C12125.8 (3)C308—C309—C310117.2 (9)
Fe2—O21—Fe399.47 (16)C205—C210—H210118.47
Fe2—O21—C21A121.7 (4)C305—C310—C309120.9 (8)
Fe2—O21—C21B121.2 (9)C209—C210—H210118.24
Fe3—O21—C21A122.0 (4)C312—C311—C316111.8 (9)
Fe3—O21—C21B124.0 (8)C304—C311—C312123.6 (7)
Fe2—O22—Fe3100.1 (2)C304—C311—C316123.0 (8)
Fe2—O22—C22126.7 (4)C311—C312—C313122.6 (8)
Fe3—O22—C22127.9 (4)C211—C212—H212119.30
Fe3—O31—Fe499.71 (19)C213—C212—H212119.12
Fe3—O31—C31A125.2 (6)C312—C313—C314119.3 (10)
Fe3—O31—C31B122.8 (14)C212—C213—H213121.01
Fe4—O31—C31A125.0 (7)C214—C213—H213121.06
Fe4—O31—C31B124.7 (15)C213—C214—H214119.39
Fe3—O32—Fe498.88 (17)C215—C214—H214119.45
Fe3—O32—C32124.7 (3)C313—C314—C315118.9 (12)
Fe4—O32—C32126.8 (3)C216—C215—H215120.37
Fe4—O41—Fe599.52 (15)C214—C215—H215120.18
Fe4—O41—C41A121.6 (4)C314—C315—C316120.3 (11)
Fe4—O41—C41B125.4 (9)C211—C216—H216119.42
Fe5—O41—C41A124.1 (5)C311—C316—C315125.6 (11)
Fe5—O41—C41B125.7 (9)C215—C216—H216119.59
Fe4—O42—Fe599.54 (16)O401—C403—O402125.9 (6)
Fe4—O42—C42127.3 (4)O402—C403—C404118.6 (6)
Fe5—O42—C42125.2 (4)O401—C403—C404115.4 (5)
Fe5—O51—C51A122.2 (4)C403—C404—C405111.6 (6)
Fe5—O51—C51B124.1 (8)C303—C304—H304106.32
Fe1i—O51—Fe599.88 (17)C305—C304—H304106.38
Fe1i—O51—C51A121.7 (4)C311—C304—H304106.27
Fe1i—O51—C51B121.4 (8)C403—C404—C411111.8 (6)
Fe5—O52—C52126.8 (4)C405—C404—C411109.9 (7)
Fe1i—O52—Fe599.01 (17)C404—C405—C406123.2 (6)
Fe1i—O52—C52125.8 (4)C406—C405—C410118.9 (6)
Fe1—O101—C103127.1 (4)C404—C405—C410117.7 (6)
Fe2—O102—C103128.9 (4)C307—C306—H306118.84
Fe2—O201—C203128.1 (4)C305—C306—H306118.74
Fe3—O202—C203127.6 (4)C405—C406—C407121.3 (7)
Fe3—O301—C303128.8 (4)C306—C307—H307120.07
Fe4—O302—C303127.2 (4)C406—C407—C408117.9 (9)
Fe4—O401—C403127.7 (4)C308—C307—H307119.93
Fe5—O402—C403128.1 (4)C407—C408—C409119.4 (9)
Fe5—O501—C503129.0 (3)C307—C308—H308120.69
Fe1i—O502—C503127.7 (3)C309—C308—H308120.65
O101—C103—O102125.8 (6)C408—C409—C410120.8 (8)
O101—C103—C104117.8 (5)C308—C309—H309121.33
O102—C103—C104116.4 (5)C310—C309—H309121.43
C103—C104—C105112.1 (6)C305—C310—H310119.53
C103—C104—C111107.5 (6)C309—C310—H310119.61
C105—C104—C111113.5 (6)C405—C410—C409121.5 (7)
C104—C105—C106116.6 (8)C404—C411—C412123.8 (10)
C104—C105—C110125.6 (8)C404—C411—C416124.6 (12)
C106—C105—C110117.7 (8)C412—C411—C416107.1 (13)
C105—C106—C107119.4 (10)C311—C312—H312118.68
C106—C107—C108119.3 (11)C313—C312—H312118.71
C107—C108—C109121.6 (12)C411—C412—C413128.0 (14)
C108—C109—C110119.7 (13)C412—C413—C414117 (2)
C105—C110—C109122.0 (11)C312—C313—H313120.37
C104—C111—C112117.7 (7)C314—C313—H313120.37
C104—C111—C116123.0 (8)C413—C414—C415123 (2)
C112—C111—C116119.3 (8)C313—C314—H314120.62
O11—C11A—H11B109.35C315—C314—H314120.47
O11—C11A—H11C109.40C314—C315—H315119.92
H11A—C11A—H11B109.64C316—C315—H315119.82
H11A—C11A—H11C109.46C414—C415—C416117.6 (19)
H11B—C11A—H11C109.53C411—C416—C415124.6 (17)
O11—C11A—H11A109.44C311—C316—H316117.13
O11—C11B—H11D109.54C315—C316—H316117.27
O11—C11B—H11E109.55O501—C503—O502125.0 (5)
H11E—C11B—H11F109.39O502—C503—C504117.7 (5)
H11D—C11B—H11E109.30O501—C503—C504117.2 (5)
H11D—C11B—H11F109.45C505—C504—C511113.7 (5)
O11—C11B—H11F109.60C503—C504—C511109.5 (5)
O12—C12—H12A109.39C503—C504—C505112.3 (6)
H12A—C12—H12B109.46C403—C404—H404107.82
O12—C12—H12C109.46C411—C404—H404107.76
C111—C112—C113118.8 (9)C405—C404—H404107.75
O12—C12—H12B109.37C504—C505—C506120.2 (8)
H12B—C12—H12C109.50C504—C505—C510124.2 (6)
H12A—C12—H12C109.64C506—C505—C510115.6 (8)
C112—C113—C114121.9 (10)C405—C406—H406119.30
C113—C114—C115119.3 (10)C407—C406—H406119.38
C114—C115—C116117.9 (8)C505—C506—C507123.7 (10)
C111—C116—C115122.8 (8)C506—C507—C508118.8 (12)
O21—C21A—H21C109.46C408—C407—H407121.03
H21B—C21A—H21C109.37C406—C407—H407121.07
O21—C21A—H21A109.49C507—C508—C509122.4 (13)
O21—C21A—H21B109.42C407—C408—H408120.34
H21A—C21A—H21B109.44C409—C408—H408120.28
H21A—C21A—H21C109.65C508—C509—C510115.3 (11)
O21—C21B—H21F109.43C410—C409—H409119.55
O21—C21B—H21D109.51C408—C409—H409119.60
O21—C21B—H21E109.58C405—C410—H410119.27
H21D—C21B—H21E109.43C505—C510—C509124.2 (8)
H21D—C21B—H21F109.43C409—C410—H410119.23
H21E—C21B—H21F109.44C504—C511—C516119.4 (8)
O22—C22—H22A109.43C512—C511—C516120.7 (9)
H22A—C22—H22B109.47C504—C511—C512119.9 (7)
H22A—C22—H22C109.46C413—C412—H412116.03
O22—C22—H22B109.54C411—C412—H412115.93
H22B—C22—H22C109.48C511—C512—C513120.6 (11)
O22—C22—H22C109.45C512—C513—C514116.9 (14)
H31A—C31A—H31C109.61C412—C413—H413121.28
O31—C31A—H31C109.37C414—C413—H413121.25
H31A—C31A—H31B109.50C513—C514—C515122.3 (15)
O31—C31A—H31B109.42C413—C414—H414118.78
H31B—C31A—H31C109.43C415—C414—H414118.69
O31—C31A—H31A109.51C416—C415—H415121.16
H31D—C31B—H31F109.62C514—C515—C516120.6 (12)
O31—C31B—H31D109.27C414—C415—H415121.27
O31—C31B—H31E109.22C411—C416—H416117.63
O31—C31B—H31F108.83C511—C516—C515118.9 (10)
H31D—C31B—H31E110.20C415—C416—H416117.73
H31E—C31B—H31F109.68C505—C504—H504107.02
H32B—C32—H32C109.52C503—C504—H504107.01
O32—C32—H32A109.41C511—C504—H504106.89
O32—C32—H32B109.45C507—C506—H506118.12
H32A—C32—H32B109.39C505—C506—H506118.22
H32A—C32—H32C109.57C508—C507—H507120.60
O32—C32—H32C109.49C506—C507—H507120.62
H41A—C41A—H41C109.38C507—C508—H508118.86
H41B—C41A—H41C109.46C509—C508—H508118.75
H41A—C41A—H41B109.43C508—C509—H509122.38
O41—C41A—H41A109.52C510—C509—H509122.37
O41—C41A—H41C109.55C509—C510—H510117.86
O41—C41A—H41B109.48C505—C510—H510117.89
H41D—C41B—H41F109.52C511—C512—H512119.72
O41—C41B—H41D109.50C513—C512—H512119.71
H41D—C41B—H41E109.44C514—C513—H513121.56
H41E—C41B—H41F109.40C512—C513—H513121.55
O41—C41B—H41E109.47C513—C514—H514118.83
O41—C41B—H41F109.50C515—C514—H514118.84
O42—C42—H42C109.42C516—C515—H515119.71
O42—C42—H42B109.48C514—C515—H515119.72
H42B—C42—H42C109.46C515—C516—H516120.56
H42A—C42—H42B109.45C511—C516—H516120.53
H42A—C42—H42C109.50
O12—Fe1—O11—Fe217.52 (15)O52—Fe5—O402—C403138.2 (5)
O12—Fe1—O11—C11A157.3 (5)O501—Fe5—O402—C403131.3 (5)
O101—Fe1—O11—Fe274.24 (17)O42—Fe5—O501—C503133.7 (5)
O101—Fe1—O11—C11A65.6 (5)O51—Fe5—O501—C50336.9 (5)
O51i—Fe1—O11—Fe2112.18 (16)O52—Fe5—O501—C50341.2 (5)
O51i—Fe1—O11—C11A108.0 (5)O402—Fe5—O501—C503135.1 (5)
O52i—Fe1—O11—Fe2169.06 (16)Fe2—O201—C203—C204178.4 (5)
O52i—Fe1—O11—C11A29.2 (5)Fe2—O201—C203—O2022.2 (10)
O11—Fe1—O12—Fe217.42 (15)Fe3—O202—C203—O2013.9 (10)
O11—Fe1—O12—C12165.1 (4)Fe3—O202—C203—C204176.8 (5)
O101—Fe1—O12—Fe271.56 (16)Fe4—O401—C403—O4020.6 (9)
O101—Fe1—O12—C1276.1 (4)Fe4—O401—C403—C404178.8 (4)
O51i—Fe1—O12—Fe2112.82 (15)Fe5—O402—C403—C404179.0 (4)
O51i—Fe1—O12—C1299.5 (4)Fe5—O402—C403—O4010.3 (9)
O502i—Fe1—O12—Fe2157.66 (15)O101—C103—C104—H10414.36
O502i—Fe1—O12—C1210.0 (4)O102—C103—C104—H104166.13
O11—Fe1—O101—C10338.5 (5)O201—C203—C204—C21145.3 (10)
O12—Fe1—O101—C10339.5 (5)O202—C203—C204—C20594.1 (8)
O52i—Fe1—O101—C103135.3 (5)O201—C203—C204—C20585.3 (8)
O502i—Fe1—O101—C103133.7 (5)O202—C203—C204—C211135.2 (7)
O11—Fe1—O51i—Fe5i112.64 (15)H104—C104—C105—C10634.09
O11—Fe1—O51i—C51Ai109.3 (4)H104—C104—C105—C110143.00
O12—Fe1—O51i—Fe5i168.81 (14)C203—C204—C205—C2068.5 (12)
O12—Fe1—O51i—C51Ai30.8 (4)C203—C204—C205—C210164.0 (7)
O11—Fe1—O52i—Fe5i111.94 (15)C211—C204—C205—C206119.8 (11)
O11—Fe1—O52i—C52i98.5 (5)C211—C204—C205—C21067.7 (11)
O101—Fe1—O52i—Fe5i158.16 (15)C203—C204—C211—C21287.0 (12)
O101—Fe1—O52i—C52i8.6 (5)C203—C204—C211—C21687.4 (9)
O12—Fe1—O502i—C503i131.9 (5)C205—C204—C211—C212144.3 (10)
O101—Fe1—O502i—C503i136.8 (5)C205—C204—C211—C21641.3 (12)
O12—Fe2—O11—Fe117.45 (15)H104—C104—C111—C116141.45
O12—Fe2—O11—C11A155.4 (5)H104—C104—C111—C11240.43
O21—Fe2—O11—Fe1115.23 (16)C210—C205—C206—C2074.1 (18)
O21—Fe2—O11—C11A106.8 (5)C204—C205—C206—C207168.9 (12)
O22—Fe2—O11—Fe1166.49 (18)C104—C105—C106—H1062.61
O22—Fe2—O11—C11A28.5 (5)C204—C205—C210—C209176.3 (8)
O102—Fe2—O11—Fe172.90 (16)C206—C205—C210—C2093.3 (14)
O102—Fe2—O11—C11A65.1 (5)C106—C105—C110—H110175.19
O11—Fe2—O12—Fe117.55 (15)C110—C105—C106—H106174.72
O11—Fe2—O12—C12165.2 (5)C104—C105—C110—H1101.88
O21—Fe2—O12—Fe1114.17 (16)C205—C206—C207—C20811 (2)
O21—Fe2—O12—C1298.2 (5)C105—C106—C107—H107175.59
O102—Fe2—O12—Fe171.95 (16)H106—C106—C107—C108175.58
O102—Fe2—O12—C1275.7 (5)H106—C106—C107—H1074.51
O201—Fe2—O12—Fe1157.07 (18)C106—C107—C108—H108176.97
O201—Fe2—O12—C129.4 (5)H107—C107—C108—C109176.86
O11—Fe2—O21—Fe3113.83 (15)H107—C107—C108—H1083.12
O11—Fe2—O21—C21A108.9 (5)C206—C207—C208—C20912 (2)
O12—Fe2—O21—Fe3166.82 (15)C107—C108—C109—H109177.56
O12—Fe2—O21—C21A29.5 (5)H108—C108—C109—H1092.42
O22—Fe2—O21—Fe317.97 (16)H108—C108—C109—C110177.35
O22—Fe2—O21—C21A155.3 (5)C207—C208—C209—C2106 (2)
O201—Fe2—O21—Fe374.90 (17)C108—C109—C110—H110176.43
O201—Fe2—O21—C21A62.4 (5)C208—C209—C210—C2052.8 (17)
O11—Fe2—O22—Fe3115.08 (17)H109—C109—C110—H1103.34
O11—Fe2—O22—C2289.2 (5)H109—C109—C110—C105176.55
O21—Fe2—O22—Fe318.22 (15)C104—C111—C116—H1163.72
O21—Fe2—O22—C22173.9 (5)C116—C111—C112—H112178.44
O102—Fe2—O22—Fe3154.89 (16)C104—C111—C112—H1123.37
O102—Fe2—O22—C220.8 (5)C112—C111—C116—H116178.19
O201—Fe2—O22—Fe369.63 (19)C212—C211—C216—C2150.3 (14)
O201—Fe2—O22—C2286.1 (5)C204—C211—C216—C215174.8 (8)
O11—Fe2—O102—C10335.7 (5)C204—C211—C212—C213174.7 (11)
O12—Fe2—O102—C10342.6 (5)C216—C211—C212—C2130.2 (19)
O22—Fe2—O102—C103133.1 (5)H112—C112—C113—C114179.69
O201—Fe2—O102—C103134.7 (5)C111—C112—C113—H113179.56
O12—Fe2—O201—C203138.7 (6)H112—C112—C113—H1130.36
O21—Fe2—O201—C20339.5 (6)C211—C212—C213—C2140 (2)
O22—Fe2—O201—C20337.8 (6)H113—C113—C114—C115177.86
O102—Fe2—O201—C203131.2 (6)H113—C113—C114—H1142.04
O22—Fe3—O21—Fe218.07 (16)C112—C113—C114—H114178.01
O22—Fe3—O21—C21A155.2 (5)C212—C213—C214—C2150 (2)
O31—Fe3—O21—Fe2116.70 (19)H114—C114—C115—H1151.68
O31—Fe3—O21—C21A106.2 (5)C113—C114—C115—H115178.22
O32—Fe3—O21—Fe2164.17 (15)H114—C114—C115—C116178.25
O32—Fe3—O21—C21A27.1 (5)C213—C214—C215—C2160.0 (19)
O202—Fe3—O21—Fe274.15 (19)C214—C215—C216—C2110.2 (15)
O202—Fe3—O21—C21A62.9 (5)H115—C115—C116—H1160.18
O21—Fe3—O22—Fe218.08 (15)C114—C115—C116—H116179.89
O21—Fe3—O22—C22173.4 (6)H115—C115—C116—C111179.92
O31—Fe3—O22—Fe2113.84 (17)O402—C403—C404—C40576.4 (7)
O31—Fe3—O22—C2290.9 (6)O402—C403—C404—C41147.2 (9)
O202—Fe3—O22—Fe270.39 (17)O302—C303—C304—H3045.42
O202—Fe3—O22—C2284.9 (6)O301—C303—C304—H304175.32
O301—Fe3—O22—Fe2156.83 (17)O401—C403—C404—C405104.2 (7)
O301—Fe3—O22—C221.6 (6)O401—C403—C404—C411132.3 (8)
O21—Fe3—O31—Fe4114.70 (17)C411—C404—C405—C40685.9 (10)
O21—Fe3—O31—C31A98.9 (10)C403—C404—C411—C416130.2 (13)
O22—Fe3—O31—Fe4166.92 (16)C411—C404—C405—C41088.6 (9)
O22—Fe3—O31—C31A20.5 (11)C403—C404—C411—C41276.8 (11)
O32—Fe3—O31—Fe417.15 (16)C403—C404—C405—C410146.7 (7)
O32—Fe3—O31—C31A163.6 (11)C403—C404—C405—C40638.8 (10)
O301—Fe3—O31—Fe473.8 (2)H304—C304—C305—C30611.57
O301—Fe3—O31—C31A72.7 (11)H304—C304—C305—C310171.70
O21—Fe3—O32—Fe4113.10 (15)H304—C304—C311—C312177.12
O21—Fe3—O32—C3299.1 (4)H304—C304—C311—C31618.55
O31—Fe3—O32—Fe416.98 (14)C405—C404—C411—C41247.7 (11)
O31—Fe3—O32—C32164.8 (5)C405—C404—C411—C416105.3 (14)
O202—Fe3—O32—Fe4157.95 (16)C404—C405—C406—C407174.7 (8)
O202—Fe3—O32—C3210.2 (5)C410—C405—C406—C4070.3 (13)
O301—Fe3—O32—Fe471.61 (16)C404—C405—C410—C409176.4 (8)
O301—Fe3—O32—C3276.2 (5)C406—C405—C410—C4091.6 (12)
O21—Fe3—O202—C20336.4 (6)C310—C305—C306—H306179.63
O22—Fe3—O202—C20340.8 (6)C304—C305—C310—H3101.28
O32—Fe3—O202—C203135.4 (6)C304—C305—C306—H3062.74
O301—Fe3—O202—C203134.0 (6)C306—C305—C310—H310175.38
O22—Fe3—O301—C303146.3 (5)C405—C406—C407—C4082.3 (15)
O31—Fe3—O301—C30346.3 (6)H306—C306—C307—H3079.48
O32—Fe3—O301—C30331.8 (5)C305—C306—C307—H307170.56
O202—Fe3—O301—C303122.0 (6)H306—C306—C307—C308170.47
O32—Fe4—O31—Fe317.14 (16)C406—C407—C408—C4093.7 (16)
O32—Fe4—O31—C31A163.6 (10)H307—C307—C308—H30815.12
O41—Fe4—O31—Fe3112.83 (16)H307—C307—C308—C309164.80
O41—Fe4—O31—C31A100.7 (10)C306—C307—C308—H308164.83
O42—Fe4—O31—Fe3168.49 (16)H308—C308—C309—H30910.89
O42—Fe4—O31—C31A22.0 (10)C307—C308—C309—H309169.03
O302—Fe4—O31—Fe372.82 (18)H308—C308—C309—C310169.21
O302—Fe4—O31—C31A73.7 (10)C407—C408—C409—C4102.5 (17)
O31—Fe4—O32—Fe317.00 (15)H309—C309—C310—C305178.53
O31—Fe4—O32—C32163.8 (5)H309—C309—C310—H3101.44
O41—Fe4—O32—Fe3111.82 (16)C308—C309—C310—H310178.66
O41—Fe4—O32—C32101.4 (5)C408—C409—C410—C4050.2 (14)
O302—Fe4—O32—Fe373.47 (18)C304—C311—C312—H3122.28
O302—Fe4—O32—C3273.3 (5)C404—C411—C412—C413176.0 (12)
O401—Fe4—O32—Fe3159.09 (16)C416—C411—C412—C41319.0 (18)
O401—Fe4—O32—C3212.3 (5)C404—C411—C416—C415173.5 (15)
O31—Fe4—O41—Fe5113.35 (17)C412—C411—C416—C41517 (2)
O31—Fe4—O41—C41A106.3 (5)C316—C311—C312—H312168.16
O32—Fe4—O41—Fe5167.86 (16)C304—C311—C316—H3160.87
O32—Fe4—O41—C41A27.5 (5)C312—C311—C316—H316166.83
O42—Fe4—O41—Fe517.12 (15)C311—C312—C313—H313177.05
O42—Fe4—O41—C41A157.5 (5)H312—C312—C313—C314177.18
O401—Fe4—O41—Fe574.40 (17)H312—C312—C313—H3132.96
O401—Fe4—O41—C41A66.0 (5)C411—C412—C413—C41412 (2)
O31—Fe4—O42—Fe5111.68 (16)H313—C313—C314—C315173.69
O31—Fe4—O42—C4298.8 (5)H313—C313—C314—H3146.39
O41—Fe4—O42—Fe516.99 (15)C312—C313—C314—H314173.48
O41—Fe4—O42—C42166.5 (5)C412—C413—C414—C4151 (3)
O302—Fe4—O42—Fe5157.11 (17)H314—C314—C315—H3155.79
O302—Fe4—O42—C427.6 (5)C413—C414—C415—C4160 (3)
O401—Fe4—O42—Fe571.40 (17)C313—C314—C315—H315174.28
O401—Fe4—O42—C4278.1 (5)H314—C314—C315—C316174.38
O31—Fe4—O302—C30341.1 (6)C314—C315—C316—H316174.99
O32—Fe4—O302—C30337.1 (6)H315—C315—C316—C311175.02
O42—Fe4—O302—C303138.5 (5)H315—C315—C316—H3164.85
O401—Fe4—O302—C303130.7 (6)C414—C415—C416—C41110 (3)
O32—Fe4—O401—C403135.5 (5)O501—C503—C504—H504163.62
O41—Fe4—O401—C40338.8 (5)O502—C503—C504—H50417.04
O42—Fe4—O401—C40339.2 (5)H504—C504—C505—C50645.24
O302—Fe4—O401—C403134.7 (5)H504—C504—C505—C510133.39
O42—Fe5—O41—Fe416.96 (15)H504—C504—C511—C51225.62
O42—Fe5—O41—C41A156.0 (5)H504—C504—C511—C516158.02
O51—Fe5—O41—Fe4112.42 (16)C504—C505—C506—H5061.73
O51—Fe5—O41—C41A108.6 (5)C510—C505—C506—H506177.00
O52—Fe5—O41—Fe4168.56 (16)C504—C505—C510—H5100.18
O52—Fe5—O41—C41A29.5 (5)C506—C505—C510—H510178.86
O402—Fe5—O41—Fe474.72 (16)C505—C506—C507—H507176.37
O402—Fe5—O41—C41A64.3 (5)H506—C506—C507—C508176.46
O41—Fe5—O42—Fe417.09 (15)H506—C506—C507—H5073.67
O41—Fe5—O42—C42167.5 (5)C506—C507—C508—H508177.80
O51—Fe5—O42—Fe4113.43 (15)H507—C507—C508—C509177.72
O51—Fe5—O42—C4296.1 (5)H507—C507—C508—H5082.33
O402—Fe5—O42—Fe471.47 (16)C507—C508—C509—H509179.66
O402—Fe5—O42—C4279.0 (5)H508—C508—C509—C510179.45
O501—Fe5—O42—Fe4157.92 (15)H508—C508—C509—H5090.39
O501—Fe5—O42—C427.5 (5)C508—C509—C510—H510179.97
O41—Fe5—O51—C51A108.0 (5)H509—C509—C510—C505179.86
O41—Fe5—O51—Fe1i114.33 (15)H509—C509—C510—H5100.18
O42—Fe5—O51—C51A29.4 (5)C504—C511—C512—H5124.58
O42—Fe5—O51—Fe1i167.10 (14)C516—C511—C512—H512179.11
O52—Fe5—O51—C51A154.6 (5)C504—C511—C516—H5162.16
O52—Fe5—O51—Fe1i16.87 (14)C512—C511—C516—H516178.49
O501—Fe5—O51—C51A63.5 (5)C511—C512—C513—H513177.54
O501—Fe5—O51—Fe1i74.22 (15)H512—C512—C513—C514177.52
O41—Fe5—O52—C5298.1 (5)H512—C512—C513—H5132.49
O41—Fe5—O52—Fe1i112.77 (15)C512—C513—C514—H514178.11
O51—Fe5—O52—C52165.9 (5)H513—C513—C514—C515178.08
O51—Fe5—O52—Fe1i16.79 (14)H513—C513—C514—H5141.90
O402—Fe5—O52—C528.6 (5)C513—C514—C515—H515179.60
O402—Fe5—O52—Fe1i157.75 (15)H514—C514—C515—C516179.70
O501—Fe5—O52—C5277.8 (5)H514—C514—C515—H5150.42
O501—Fe5—O52—Fe1i71.32 (15)C514—C515—C516—H516177.92
O41—Fe5—O402—C40339.5 (5)H515—C515—C516—C511177.93
O42—Fe5—O402—C40338.3 (5)H515—C515—C516—H5162.20
Symmetry codes: (i) x+1, y, z+2; (ii) x, y+1, z+2; (iii) x+1, y, z+1; (iv) x+2, y, z+1; (v) x1, y, z; (vi) x+1, y, z; (vii) x, y+1, z; (viii) x1, y+1, z; (ix) x+1, y+1, z+1; (x) x, y1, z; (xi) x+1, y1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C11A—H11C···O52i0.982.533.156 (8)121
C21A—H21C···O320.982.573.219 (10)124
C22—H22B···O1020.982.543.083 (8)115
C31A—H31A···O420.982.513.150 (14)123
C32—H32A···O4010.982.533.120 (7)118
C41A—H41A···O320.982.513.143 (11)122
C110—H110···O1020.952.483.105 (10)123
C206—H206···O2010.952.533.173 (15)125
C310—H310···O3010.952.422.926 (8)113
C406—H406···O4020.952.393.044 (8)126
C510—H510···O5010.952.483.103 (9)124
Symmetry code: (i) x+1, y, z+2.

Experimental details

Crystal data
Chemical formula[Fe10(C14H11O2)10(CH3O)20]
Mr3291.47
Crystal system, space groupTriclinic, P1
Temperature (K)150
a, b, c (Å)12.4268 (12), 18.8782 (16), 19.5576 (16)
α, β, γ (°)82.98 (1), 77.686 (10), 82.656 (10)
V3)4424.4 (7)
Z1
Radiation typeMo Kα
µ (mm1)0.86
Crystal size (mm)0.20 × 0.15 × 0.10
Data collection
DiffractometerNonius KappaCCD area-detector
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
91822, 16169, 8452
Rint0.119
(sin θ/λ)max1)0.604
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.078, 0.173, 1.11
No. of reflections16169
No. of parameters977
No. of restraints960
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.79, 0.52

Computer programs: COLLECT (Nonius, 1998), DENZO (Otwinowski & Minor, 1997), DENZO, SHELXS86 (Sheldrick, 1985), SHELXL97 (Sheldrick, 1997), PLATON (Spek, 2002), PLATON.

Selected geometric parameters (Å, º) top
Fe1—Fe23.0170 (11)Fe4—Fe53.0172 (11)
Fe2—Fe33.0175 (12)Fe5—Fe1i3.0161 (11)
Fe3—Fe43.0196 (12)
Fe5i—Fe1—Fe2141.90 (4)Fe3—Fe4—Fe5142.30 (4)
Fe1—Fe2—Fe3145.88 (4)Fe4—Fe5—Fe1i143.88 (4)
Fe2—Fe3—Fe4145.94 (4)
Symmetry code: (i) x+1, y, z+2.
 

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