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The title compound, [Mn3Fe6(C5H5)6(C6H4O2)6(C10H8N2)(H2O)2]n, consists of two crystallographically unique MnII centers. One is situated on an inversion center and is octa­hedrally coordinated by two N atoms from two bridging 4,4'-bipyridine (4,4'-bipy) ligands and four O atoms, two from different bridging ferrocenecarboxyl­ate ([mu]2-FcCOO-; Fc is ferrocene) units and two from aqua ligands. The two halves of each 4,4'-bipy ligand are related by a center of symmetry. The second MnII center is in a strongly distorted tetra­gonal-pyramidal geometry, coordinated by five O atoms, three from three [mu]2-FcCOO- units and two from a fourth, chelating, [eta]2-FcCOO- unit. The FcCOO- units function as bridging ligands to adjacent MnII centers, leading to the formation of linear ...Mn1Mn2Mn2Mn1... chains. Adjacent chains are further bridged by 4,4'-bipy ligands, resulting in a two-dimensional layered polymer.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270106047196/sf3022sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270106047196/sf3022Isup2.hkl
Contains datablock I

CCDC reference: 634871

Comment top

The supramolecular assembly and crystal engineering of metal-organic coordination frameworks have recently attracted great interest, owing to their intriguing structural topologies and potential applications as functional materials (Batten & Robson, 1998; Eddaoudi et al., 2001). The construction of metal-organic coordination frameworks of mixed ligands with different metals continues to be an area of special interest in crystal engineering. The ferrocenecarboxylate (FcCOO) ligand, like most carboxylate units, has been found to be versatile when generating complexes with various labile metal units. It can act not only as a bridging ligand, giving rise to one-dimensional polymers, but also as a simple ligand when combined with other bridging bipyridyl ligands (Hou et al., 2003; Li et al., 2003). As such, the coordination modes can be tailored by introducing different neutral ligands into the complexes. Recent examples have afforded a two-dimensional coordination polymer containing a mixture of carboxylate and bipyridyl (bipy) ligands, {[Mn(maleate)(µ-4,4'-bipy)]·0.5H2O}n (Zhan et al., 2000), and one with a mixture of phosphate and bipyridine ligands, {Mn[O2PH(C6H5)]2(µ-4,4'-bipy)}n (Liao et al., 2001). We report here the crystal structure of the title two-dimensional polymeric compound, [Mn3(C10H9FeCOO)6(H2O)2(C10H8N2)]n, (I), containing ferrocenecarboxylate and 4,4'-bipy ligands.

The structural unit of (I) is shown in Fig. 1. There are two types of MnII center. Atom Mn1 is situated on an inversion center with six-coordinated geometry, in which two O atoms from two µ2-FcCOO units and two coordinated water molecules complete the equatorial plane, and two N atoms from two bridging 4,4'-bipy ligands occupy the axial positions (Table 1). Atoms Mn1, O6, O6A, O1W and O1WA [symmetry code: (A) −x + 2, −y + 1, −z + 2] are coplanar and the bond angles around each Mn1 center are 83.84 (12)–96.16 (12)° (Table 1), giving rise to a slightly distorted octahedral coordination environment. Each Mn2 center coordinates to five O atoms, two from one η2-FcCOO unit and three from three µ2-FcCOO units (Table 1). Atoms Mn2, O1, O2, O3 and O5 are nearly coplanar (the mean deviation from the plane is 0.2215 Å). The five coordinating O atoms around the Mn2 center exhibit strongly distorted tetragonal–pyramidal geometry, mainly because of the presence of a chelating unit.

The FcCOO ligands function as bridging linkers to adjacent MnII centers, leading to the formation of linear ···Mn1Mn2Mn2Mn1··· chains (Fig. 2). The Mn1···Mn1A [symmetry code: (A) −x + 1, −y + 1, −z + 2] and Mn2···Mn2B [symmetry code: (B) −x + 1, −y + 1, −z + 2] distances are 10.9891 (11) and 3.7731 (12) Å, respectively. The Mn1 centers of adjacent chains are further connected by centrosymmetric 4,4'-bipy ligands, leading to a layered structure (Fig. 3); the nearest Mn1···Mn1(−x + 2, −y + 2, −z + 2) inter-chain separation is 11.4986 (11) Å. It is noteworthy that there are three types of FcCOO unit; one is a chelating bidentate ligand (η2-FcCOO), and the other two are bridging bidentate µ2-FcCOO ligands, of which one connects two Mn2 centers and the other bridges Mn1 and Mn2 centers (Fig. 1).

Analysis of the crystal packing of (I) reveals that there are two classical intramolecular hydrogen-bonding interactions, namely O—H···O involving the aqua ligands and carboxylate groups (Table 2).

Experimental top

A mixture of sodium ferrocenecarboxylate (0.1 mmol), 4,4'-bipyridine (0.1 mmol), MnSO4·H2O (0.1 mmol), ethane-1,2-diol (1.40 ml) and water (0.70 ml) were placed in a thick Pyrex tube. The tube was sealed and heated at 353 K for 18 h to give red block-like crystals. Analysis found: C 52.78, H 3.92, N 1.96%; calculated for C76H66Fe6Mn3N2O14: C 52.73, H 3.84, N 1.62%.

Refinement top

The H atoms of CH groups were positioned geometrically and allowed to ride on their parent atoms [C—H = 0.98 (Fc) and 0.93 Å (4,4'-bipy), with Uiso(H) = 1.2Ueq(C)]. The H atoms of water molecules were located in a difference Fourier map and refined with restraints on the O—H bond lengths.

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. The structure unit of (I), showing the atom-numbering scheme and displacement ellipsoids drawn at the 35% probability level. H atoms have been omitted for clarity. [Symmetry codes: (A) −x + 2, −y + 1, −z + 2; (B) −x + 1, −y + 1, −z + 2. Unlabelled atoms are related to labelled atoms by (−x + 1, −y + 1, −z + 2) and (−x + 2, −y + 1, −z + 2).]
[Figure 2] Fig. 2. The one-dimensional polymeric chain running parallel to the a axis. Fc units and H atoms have been omitted for clarity. [Symmetry codes: (A,B) −x + 1, −y + 1, −z + 2; (C) x + 1, y, z.]
[Figure 3] Fig. 3. The crystal structure of title compound, viewed along the c axis. Ferrocene groups and H atoms have been omitted for clarity.
Poly[diaqua(µ-4,4'-bipyridine)tetrakis(µ-ferrocenecarboxylato)bis(µ- ferrocenecarboxylato)trimanganese(II)] top
Crystal data top
[Mn3Fe6(C5H5)6(C6H4O2)6(C10H8N2)(H2O)2]Z = 1
Mr = 1731.23F(000) = 879
Triclinic, P1Dx = 1.691 Mg m3
a = 10.9891 (11) ÅMo Kα radiation, λ = 0.71073 Å
b = 11.4986 (11) ÅCell parameters from 2728 reflections
c = 14.8928 (15) Åθ = 2.7–28.2°
α = 82.308 (2)°µ = 1.85 mm1
β = 83.418 (2)°T = 293 K
γ = 66.000 (2)°Block, red
V = 1699.9 (3) Å30.40 × 0.30 × 0.21 mm
Data collection top
Bruker SMART CCD 1K area-detector
diffractometer
5972 independent reflections
Radiation source: fine-focus sealed tube4258 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
ϕ and ω scansθmax = 25.0°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1013
Tmin = 0.525, Tmax = 0.698k = 1313
9365 measured reflectionsl = 1717
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)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0427P)2 + 0.8034P]
where P = (Fo2 + 2Fc2)/3
5972 reflections(Δ/σ)max = 0.001
465 parametersΔρmax = 0.71 e Å3
6 restraintsΔρmin = 0.44 e Å3
Crystal data top
[Mn3Fe6(C5H5)6(C6H4O2)6(C10H8N2)(H2O)2]γ = 66.000 (2)°
Mr = 1731.23V = 1699.9 (3) Å3
Triclinic, P1Z = 1
a = 10.9891 (11) ÅMo Kα radiation
b = 11.4986 (11) ŵ = 1.85 mm1
c = 14.8928 (15) ÅT = 293 K
α = 82.308 (2)°0.40 × 0.30 × 0.21 mm
β = 83.418 (2)°
Data collection top
Bruker SMART CCD 1K area-detector
diffractometer
5972 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
4258 reflections with I > 2σ(I)
Tmin = 0.525, Tmax = 0.698Rint = 0.027
9365 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0406 restraints
wR(F2) = 0.102H atoms treated by a mixture of independent and constrained refinement
S = 1.03Δρmax = 0.71 e Å3
5972 reflectionsΔρmin = 0.44 e Å3
465 parameters
Special details top

Experimental. FT–IR data (KBr, cm−1) 3446(m, b), 3100(w), 1577(m), 1532(s), 1473(s), 1392(s), 1357(s), 1190(w), 1105(w), 1026(w), 1002(w), 848(m), 584(s), 508(w), 485(m).

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
Mn11.00000.50001.00000.0282 (2)
Mn20.53658 (6)0.59642 (6)0.89577 (4)0.03230 (16)
O50.7154 (3)0.6198 (3)0.88344 (18)0.0409 (7)
O60.9328 (3)0.5692 (3)0.86428 (18)0.0397 (7)
Fe30.79051 (6)0.58642 (6)0.63538 (4)0.03417 (16)
C230.8042 (4)0.6750 (4)0.7411 (3)0.0315 (9)
C240.9105 (4)0.6643 (4)0.6726 (3)0.0398 (10)
H241.00630.61990.68110.048*
C250.8517 (5)0.7315 (4)0.5908 (3)0.0461 (11)
H250.90040.73950.53250.055*
C260.7115 (5)0.7813 (4)0.6067 (3)0.0451 (11)
H260.64660.82970.56140.054*
C270.6805 (4)0.7481 (4)0.6994 (3)0.0347 (9)
H270.59080.76990.72920.042*
C280.8187 (5)0.4031 (4)0.6832 (3)0.0506 (12)
H280.84010.36360.74500.061*
C290.9115 (5)0.4035 (4)0.6098 (4)0.0561 (13)
H291.00890.36430.61180.067*
C300.8402 (5)0.4704 (5)0.5332 (3)0.0585 (14)
H300.87870.48550.47230.070*
C310.7027 (5)0.5103 (5)0.5603 (3)0.0555 (13)
H310.62900.55900.52120.067*
C320.6897 (5)0.4688 (4)0.6519 (3)0.0508 (12)
H320.60550.48330.68830.061*
C330.8183 (4)0.6172 (4)0.8355 (3)0.0316 (9)
O30.6180 (3)0.4056 (3)0.85991 (19)0.0426 (7)
O40.4744 (3)0.3806 (3)0.96866 (18)0.0479 (8)
Fe20.46868 (7)0.21055 (6)0.76441 (4)0.04619 (19)
C120.5694 (4)0.2224 (4)0.8675 (3)0.0368 (9)
C130.4924 (5)0.1491 (4)0.8992 (3)0.0525 (12)
H130.42100.16960.94780.063*
C140.5337 (6)0.0442 (5)0.8478 (4)0.0721 (16)
H140.49710.02150.85470.086*
C150.6363 (6)0.0496 (5)0.7856 (4)0.0754 (17)
H150.68370.01190.74100.090*
C160.6598 (4)0.1593 (4)0.7956 (3)0.0537 (13)
H160.72680.18600.76060.064*
C170.3534 (6)0.3910 (5)0.7138 (4)0.0724 (16)
H170.34500.47000.73700.087*
C180.2719 (6)0.3237 (7)0.7424 (4)0.0794 (18)
H180.19670.34680.78820.095*
C190.3188 (6)0.2166 (6)0.6908 (4)0.0844 (19)
H190.28200.15120.69570.101*
C200.4268 (7)0.2189 (7)0.6335 (4)0.084 (2)
H200.47820.15650.59030.101*
C210.4477 (7)0.3278 (6)0.6467 (4)0.0821 (19)
H210.51600.35490.61430.098*
C220.5537 (4)0.3428 (4)0.9005 (2)0.0316 (9)
O1W0.8029 (3)0.5279 (4)1.0666 (2)0.0444 (8)
H1WA0.778 (5)0.480 (4)1.095 (3)0.071 (19)*
H1WB0.744 (4)0.574 (5)1.040 (4)0.09 (2)*
N10.9756 (3)0.6996 (3)1.0187 (2)0.0415 (9)
C340.8826 (4)0.8052 (4)0.9817 (4)0.0538 (13)
H340.81010.79820.96000.065*
C350.8862 (4)0.9245 (4)0.9734 (4)0.0545 (13)
H350.81800.99520.94690.065*
C360.9939 (4)0.9370 (3)1.0055 (3)0.0341 (9)
C371.0884 (5)0.8293 (4)1.0441 (3)0.0540 (13)
H371.16200.83331.06660.065*
C381.0757 (5)0.7139 (4)1.0501 (3)0.0540 (13)
H381.14140.64221.07780.065*
O10.4028 (3)0.7858 (3)0.8429 (2)0.0504 (8)
O20.3321 (3)0.6327 (3)0.8512 (2)0.0523 (8)
Fe10.17992 (6)0.87763 (6)0.65468 (5)0.04489 (18)
C10.1887 (4)0.8393 (4)0.7915 (3)0.0401 (10)
C20.1532 (5)0.9726 (4)0.7662 (3)0.0550 (13)
H20.20291.02250.77790.066*
C30.0336 (5)1.0195 (5)0.7215 (4)0.0689 (15)
H30.01351.10790.69580.083*
C40.0059 (5)0.9184 (6)0.7186 (4)0.0673 (15)
H40.08500.92420.69080.081*
C50.0878 (4)0.8072 (5)0.7624 (3)0.0528 (12)
H50.08530.72220.77030.063*
C60.3653 (5)0.7802 (6)0.6002 (4)0.0690 (16)
H60.44460.72990.63400.083*
C70.3216 (7)0.9108 (7)0.5693 (5)0.090 (2)
H70.36480.96830.57670.108*
C80.2066 (7)0.9415 (7)0.5227 (4)0.091 (2)
H80.15331.02570.49300.109*
C90.1817 (6)0.8319 (7)0.5257 (4)0.0807 (18)
H90.10730.82560.49910.097*
C100.2785 (6)0.7345 (6)0.5725 (4)0.0743 (16)
H100.28490.64640.58500.089*
C110.3133 (4)0.7486 (4)0.8307 (3)0.0397 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0285 (5)0.0225 (4)0.0364 (5)0.0129 (4)0.0035 (3)0.0021 (4)
Mn20.0346 (4)0.0395 (4)0.0265 (3)0.0187 (3)0.0031 (2)0.0013 (3)
O50.0375 (17)0.0568 (19)0.0332 (16)0.0260 (15)0.0040 (13)0.0053 (14)
O60.0335 (16)0.0505 (18)0.0372 (17)0.0192 (14)0.0104 (13)0.0042 (14)
Fe30.0422 (4)0.0384 (3)0.0278 (3)0.0225 (3)0.0003 (2)0.0033 (3)
C230.036 (2)0.033 (2)0.031 (2)0.0190 (19)0.0008 (17)0.0023 (17)
C240.043 (3)0.044 (3)0.042 (3)0.027 (2)0.0012 (19)0.005 (2)
C250.068 (3)0.045 (3)0.033 (3)0.034 (2)0.006 (2)0.002 (2)
C260.056 (3)0.038 (3)0.039 (3)0.019 (2)0.009 (2)0.008 (2)
C270.040 (2)0.032 (2)0.031 (2)0.0140 (19)0.0050 (17)0.0009 (18)
C280.077 (4)0.039 (3)0.044 (3)0.032 (3)0.002 (2)0.002 (2)
C290.058 (3)0.043 (3)0.066 (4)0.019 (2)0.007 (3)0.017 (3)
C300.088 (4)0.062 (3)0.037 (3)0.043 (3)0.017 (3)0.019 (3)
C310.074 (4)0.066 (3)0.044 (3)0.043 (3)0.013 (2)0.010 (3)
C320.060 (3)0.055 (3)0.052 (3)0.038 (3)0.001 (2)0.012 (2)
C330.035 (2)0.034 (2)0.034 (2)0.0204 (19)0.0025 (18)0.0052 (18)
O30.0439 (17)0.0393 (17)0.0507 (19)0.0234 (15)0.0019 (14)0.0069 (14)
O40.0473 (18)0.064 (2)0.0276 (16)0.0162 (16)0.0017 (13)0.0125 (15)
Fe20.0565 (4)0.0530 (4)0.0424 (4)0.0343 (4)0.0027 (3)0.0131 (3)
C120.040 (2)0.035 (2)0.036 (2)0.016 (2)0.0030 (18)0.0019 (19)
C130.060 (3)0.049 (3)0.051 (3)0.029 (3)0.006 (2)0.011 (2)
C140.090 (4)0.045 (3)0.092 (5)0.038 (3)0.013 (3)0.001 (3)
C150.078 (4)0.050 (3)0.101 (5)0.021 (3)0.001 (3)0.035 (3)
C160.045 (3)0.052 (3)0.068 (3)0.021 (2)0.007 (2)0.022 (3)
C170.095 (5)0.065 (4)0.065 (4)0.033 (3)0.045 (3)0.005 (3)
C180.065 (4)0.122 (6)0.058 (4)0.043 (4)0.013 (3)0.005 (4)
C190.106 (5)0.110 (5)0.076 (4)0.081 (4)0.018 (4)0.005 (4)
C200.118 (5)0.128 (6)0.043 (3)0.081 (5)0.003 (3)0.025 (4)
C210.120 (5)0.120 (5)0.043 (3)0.087 (5)0.016 (3)0.003 (3)
C220.027 (2)0.037 (2)0.025 (2)0.0064 (18)0.0069 (16)0.0013 (18)
O1W0.0314 (18)0.051 (2)0.050 (2)0.0178 (17)0.0063 (15)0.0055 (17)
N10.050 (2)0.0292 (19)0.051 (2)0.0196 (18)0.0082 (17)0.0038 (17)
C340.041 (3)0.033 (3)0.092 (4)0.016 (2)0.018 (2)0.006 (3)
C350.041 (3)0.026 (2)0.097 (4)0.012 (2)0.025 (2)0.003 (2)
C360.043 (2)0.022 (2)0.037 (2)0.0123 (18)0.0051 (18)0.0031 (18)
C370.059 (3)0.029 (2)0.081 (4)0.019 (2)0.040 (3)0.003 (2)
C380.070 (3)0.027 (2)0.069 (3)0.018 (2)0.038 (3)0.007 (2)
O10.0451 (18)0.0532 (19)0.062 (2)0.0286 (16)0.0167 (15)0.0054 (16)
O20.0504 (19)0.0391 (18)0.068 (2)0.0188 (15)0.0233 (16)0.0115 (16)
Fe10.0391 (4)0.0383 (4)0.0500 (4)0.0087 (3)0.0088 (3)0.0029 (3)
C10.036 (2)0.039 (2)0.044 (3)0.013 (2)0.0026 (19)0.004 (2)
C20.062 (3)0.034 (3)0.064 (3)0.015 (2)0.001 (3)0.009 (2)
C30.052 (3)0.050 (3)0.076 (4)0.007 (3)0.006 (3)0.002 (3)
C40.038 (3)0.078 (4)0.073 (4)0.011 (3)0.009 (2)0.002 (3)
C50.041 (3)0.063 (3)0.057 (3)0.025 (3)0.007 (2)0.000 (3)
C60.044 (3)0.096 (5)0.053 (3)0.008 (3)0.004 (2)0.028 (3)
C70.099 (5)0.100 (5)0.093 (5)0.066 (5)0.042 (4)0.039 (4)
C80.092 (5)0.079 (5)0.060 (4)0.003 (4)0.007 (3)0.023 (3)
C90.080 (4)0.107 (5)0.057 (4)0.036 (4)0.022 (3)0.004 (4)
C100.104 (5)0.060 (4)0.055 (4)0.026 (4)0.004 (3)0.014 (3)
C110.043 (3)0.041 (3)0.035 (2)0.018 (2)0.0005 (19)0.001 (2)
Geometric parameters (Å, º) top
Mn1—O62.167 (3)C13—H130.9800
Mn1—O6i2.167 (3)C14—C151.392 (7)
Mn1—O1W2.192 (3)C14—H140.9800
Mn1—O1Wi2.192 (3)C15—C161.416 (6)
Mn1—N12.252 (3)C15—H150.9800
Mn1—N1i2.252 (3)C16—H160.9800
Mn2—O4ii2.055 (3)C17—C211.395 (8)
Mn2—O52.073 (3)C17—C181.404 (7)
Mn2—O32.123 (3)C17—H170.9800
Mn2—O12.174 (3)C18—C191.421 (8)
Mn2—O22.273 (3)C18—H180.9800
Mn2—C112.573 (4)C19—C201.387 (7)
O5—C331.259 (4)C19—H190.9800
O6—C331.252 (4)C20—C211.403 (8)
Fe3—C242.027 (4)C20—H200.9800
Fe3—C312.036 (4)C21—H210.9800
Fe3—C232.036 (4)O1W—H1WA0.76 (3)
Fe3—C302.038 (4)O1W—H1WB0.76 (3)
Fe3—C292.040 (5)N1—C381.320 (5)
Fe3—C282.041 (4)N1—C341.328 (6)
Fe3—C322.046 (4)C34—C351.376 (6)
Fe3—C252.046 (4)C34—H340.9300
Fe3—C262.051 (4)C35—C361.392 (5)
Fe3—C272.052 (4)C35—H350.9300
C23—C241.436 (5)C36—C371.358 (6)
C23—C271.437 (5)C36—C36iii1.495 (7)
C23—C331.469 (5)C37—C381.380 (6)
C24—C251.422 (6)C37—H370.9300
C24—H240.9800C38—H380.9300
C25—C261.411 (6)O1—C111.260 (5)
C25—H250.9800O2—C111.263 (5)
C26—C271.423 (5)Fe1—C62.018 (5)
C26—H260.9800Fe1—C72.022 (5)
C27—H270.9800Fe1—C12.031 (4)
C28—C291.407 (6)Fe1—C82.036 (6)
C28—C321.408 (6)Fe1—C22.037 (5)
C28—H280.9800Fe1—C102.042 (5)
C29—C301.410 (7)Fe1—C32.042 (5)
C29—H290.9800Fe1—C42.047 (5)
C30—C311.415 (6)Fe1—C52.049 (5)
C30—H300.9800Fe1—C92.055 (6)
C31—C321.395 (6)C1—C21.427 (6)
C31—H310.9800C1—C51.427 (6)
C32—H320.9800C1—C111.470 (6)
O3—C221.259 (4)C2—C31.411 (7)
O4—C221.259 (4)C2—H20.9800
O4—Mn2ii2.055 (3)C3—C41.403 (7)
Fe2—C162.030 (5)C3—H30.9800
Fe2—C152.030 (6)C4—C51.407 (7)
Fe2—C172.034 (6)C4—H40.9800
Fe2—C202.035 (5)C5—H50.9800
Fe2—C212.038 (6)C6—C101.383 (7)
Fe2—C122.041 (4)C6—C71.406 (9)
Fe2—C142.042 (6)C6—H60.9800
Fe2—C132.046 (5)C7—C81.406 (9)
Fe2—C192.054 (6)C7—H70.9800
Fe2—C182.058 (6)C8—C91.388 (9)
C12—C131.425 (6)C8—H80.9800
C12—C161.427 (6)C9—C101.365 (8)
C12—C221.470 (5)C9—H90.9800
C13—C141.403 (7)C10—H100.9800
O6—Mn1—O6i180.000 (1)C22—C12—Fe2124.4 (3)
O6—Mn1—O1W96.16 (12)C14—C13—C12108.6 (4)
O6i—Mn1—O1W83.84 (12)C14—C13—Fe269.8 (3)
O6—Mn1—O1Wi83.84 (12)C12—C13—Fe269.4 (2)
O6i—Mn1—O1Wi96.16 (12)C14—C13—H13125.7
O1W—Mn1—O1Wi180.0C12—C13—H13125.7
O6—Mn1—N188.43 (12)Fe2—C13—H13125.7
O6i—Mn1—N191.57 (12)C15—C14—C13107.9 (4)
O1W—Mn1—N192.86 (13)C15—C14—Fe269.6 (3)
O1Wi—Mn1—N187.14 (13)C13—C14—Fe270.1 (3)
O6—Mn1—N1i91.57 (12)C15—C14—H14126.0
O6i—Mn1—N1i88.43 (12)C13—C14—H14126.0
O1W—Mn1—N1i87.14 (13)Fe2—C14—H14126.0
O1Wi—Mn1—N1i92.86 (13)C14—C15—C16109.3 (4)
N1—Mn1—N1i180.000 (1)C14—C15—Fe270.5 (3)
O4ii—Mn2—O587.53 (11)C16—C15—Fe269.6 (3)
O4ii—Mn2—O3116.69 (12)C14—C15—H15125.3
O5—Mn2—O396.43 (11)C16—C15—H15125.3
O4ii—Mn2—O1101.24 (12)Fe2—C15—H15125.3
O5—Mn2—O1100.32 (11)C15—C16—C12107.1 (4)
O3—Mn2—O1139.01 (12)C15—C16—Fe269.6 (3)
O4ii—Mn2—O2110.57 (12)C12—C16—Fe269.9 (2)
O5—Mn2—O2153.78 (11)C15—C16—H16126.4
O3—Mn2—O292.14 (11)C12—C16—H16126.4
O1—Mn2—O258.64 (10)Fe2—C16—H16126.4
O4ii—Mn2—C11108.33 (12)C21—C17—C18109.0 (5)
O5—Mn2—C11128.02 (12)C21—C17—Fe270.1 (3)
O3—Mn2—C11117.02 (12)C18—C17—Fe270.9 (4)
O1—Mn2—C1129.26 (11)C21—C17—H17125.5
O2—Mn2—C1129.38 (11)C18—C17—H17125.5
C33—O5—Mn2149.0 (3)Fe2—C17—H17125.5
C33—O6—Mn1131.4 (3)C17—C18—C19106.4 (5)
C24—Fe3—C31162.08 (18)C17—C18—Fe269.0 (3)
C24—Fe3—C2341.39 (15)C19—C18—Fe269.6 (4)
C31—Fe3—C23155.80 (17)C17—C18—H18126.8
C24—Fe3—C30124.03 (18)C19—C18—H18126.8
C31—Fe3—C3040.64 (18)Fe2—C18—H18126.8
C23—Fe3—C30161.9 (2)C20—C19—C18108.5 (5)
C24—Fe3—C29106.29 (19)C20—C19—Fe269.4 (3)
C31—Fe3—C2967.8 (2)C18—C19—Fe269.9 (3)
C23—Fe3—C29124.98 (19)C20—C19—H19125.7
C30—Fe3—C2940.5 (2)C18—C19—H19125.7
C24—Fe3—C28119.65 (19)Fe2—C19—H19125.7
C31—Fe3—C2867.6 (2)C19—C20—C21108.2 (5)
C23—Fe3—C28107.66 (17)C19—C20—Fe270.9 (3)
C30—Fe3—C2868.05 (19)C21—C20—Fe270.0 (3)
C29—Fe3—C2840.34 (18)C19—C20—H20125.9
C24—Fe3—C32155.33 (19)C21—C20—H20125.9
C31—Fe3—C3239.98 (18)Fe2—C20—H20125.9
C23—Fe3—C32121.01 (17)C17—C21—C20107.8 (5)
C30—Fe3—C3267.94 (18)C17—C21—Fe269.9 (3)
C29—Fe3—C3267.74 (19)C20—C21—Fe269.7 (3)
C28—Fe3—C3240.31 (18)C17—C21—H21126.1
C24—Fe3—C2540.87 (17)C20—C21—H21126.1
C31—Fe3—C25125.91 (19)Fe2—C21—H21126.1
C23—Fe3—C2568.82 (16)O4—C22—O3122.0 (4)
C30—Fe3—C25107.02 (18)O4—C22—C12118.3 (4)
C29—Fe3—C25119.63 (19)O3—C22—C12119.6 (3)
C28—Fe3—C25154.5 (2)Mn1—O1W—H1WA130 (4)
C32—Fe3—C25163.2 (2)Mn1—O1W—H1WB115 (5)
C24—Fe3—C2668.74 (18)H1WA—O1W—H1WB106 (6)
C31—Fe3—C26108.8 (2)C38—N1—C34116.0 (4)
C23—Fe3—C2668.83 (17)C38—N1—Mn1117.9 (3)
C30—Fe3—C26120.2 (2)C34—N1—Mn1124.2 (3)
C29—Fe3—C26154.41 (19)N1—C34—C35124.4 (4)
C28—Fe3—C26164.02 (18)N1—C34—H34117.8
C32—Fe3—C26127.04 (19)C35—C34—H34117.8
C25—Fe3—C2640.29 (17)C34—C35—C36118.6 (4)
C24—Fe3—C2769.21 (16)C34—C35—H35120.7
C31—Fe3—C27121.26 (19)C36—C35—H35120.7
C23—Fe3—C2741.15 (15)C37—C36—C35117.0 (4)
C30—Fe3—C27155.4 (2)C37—C36—C36iii122.1 (5)
C29—Fe3—C27163.22 (19)C35—C36—C36iii120.9 (5)
C28—Fe3—C27126.70 (17)C36—C37—C38120.3 (4)
C32—Fe3—C27109.21 (17)C36—C37—H37119.9
C25—Fe3—C2768.23 (16)C38—C37—H37119.9
C26—Fe3—C2740.58 (15)N1—C38—C37123.7 (4)
C24—C23—C27107.5 (4)N1—C38—H38118.2
C24—C23—C33126.5 (4)C37—C38—H38118.2
C27—C23—C33125.9 (3)C11—O1—Mn293.2 (3)
C24—C23—Fe369.0 (2)C11—O2—Mn288.6 (2)
C27—C23—Fe370.0 (2)C6—Fe1—C740.7 (2)
C33—C23—Fe3124.3 (3)C6—Fe1—C1106.5 (2)
C25—C24—C23107.6 (4)C7—Fe1—C1124.8 (3)
C25—C24—Fe370.3 (2)C6—Fe1—C867.5 (2)
C23—C24—Fe369.6 (2)C7—Fe1—C840.5 (3)
C25—C24—H24126.2C1—Fe1—C8163.3 (3)
C23—C24—H24126.2C6—Fe1—C2120.4 (2)
Fe3—C24—H24126.2C7—Fe1—C2108.0 (2)
C26—C25—C24108.7 (4)C1—Fe1—C241.07 (17)
C26—C25—Fe370.0 (2)C8—Fe1—C2127.2 (3)
C24—C25—Fe368.8 (2)C6—Fe1—C1039.8 (2)
C26—C25—H25125.6C7—Fe1—C1067.4 (2)
C24—C25—H25125.6C1—Fe1—C10119.8 (2)
Fe3—C25—H25125.6C8—Fe1—C1066.3 (3)
C25—C26—C27108.4 (4)C2—Fe1—C10155.0 (2)
C25—C26—Fe369.7 (2)C6—Fe1—C3156.2 (2)
C27—C26—Fe369.7 (2)C7—Fe1—C3121.9 (3)
C25—C26—H26125.8C1—Fe1—C368.4 (2)
C27—C26—H26125.8C8—Fe1—C3110.4 (2)
Fe3—C26—H26125.8C2—Fe1—C340.5 (2)
C26—C27—C23107.8 (4)C10—Fe1—C3163.0 (3)
C26—C27—Fe369.7 (2)C6—Fe1—C4161.6 (3)
C23—C27—Fe368.9 (2)C7—Fe1—C4156.5 (3)
C26—C27—H27126.1C1—Fe1—C468.47 (19)
C23—C27—H27126.1C8—Fe1—C4122.1 (3)
Fe3—C27—H27126.1C2—Fe1—C468.1 (2)
C29—C28—C32108.0 (5)C10—Fe1—C4126.0 (2)
C29—C28—Fe369.8 (3)C3—Fe1—C440.1 (2)
C32—C28—Fe370.0 (3)C6—Fe1—C5124.6 (2)
C29—C28—H28126.0C7—Fe1—C5162.0 (3)
C32—C28—H28126.0C1—Fe1—C540.95 (16)
Fe3—C28—H28126.0C8—Fe1—C5155.3 (3)
C28—C29—C30108.2 (5)C2—Fe1—C568.46 (19)
C28—C29—Fe369.9 (3)C10—Fe1—C5107.9 (2)
C30—C29—Fe369.7 (3)C3—Fe1—C567.6 (2)
C28—C29—H29125.9C4—Fe1—C540.2 (2)
C30—C29—H29125.9C6—Fe1—C966.7 (2)
Fe3—C29—H29125.9C7—Fe1—C967.5 (3)
C29—C30—C31107.2 (4)C1—Fe1—C9154.0 (2)
C29—C30—Fe369.8 (3)C8—Fe1—C939.7 (3)
C31—C30—Fe369.6 (2)C2—Fe1—C9164.3 (2)
C29—C30—H30126.4C10—Fe1—C938.9 (2)
C31—C30—H30126.4C3—Fe1—C9127.9 (2)
Fe3—C30—H30126.4C4—Fe1—C9109.6 (2)
C32—C31—C30108.6 (5)C5—Fe1—C9120.6 (2)
C32—C31—Fe370.4 (2)C2—C1—C5107.3 (4)
C30—C31—Fe369.8 (2)C2—C1—C11126.4 (4)
C32—C31—H31125.7C5—C1—C11126.0 (4)
C30—C31—H31125.7C2—C1—Fe169.7 (3)
Fe3—C31—H31125.7C5—C1—Fe170.2 (3)
C31—C32—C28108.0 (4)C11—C1—Fe1120.2 (3)
C31—C32—Fe369.6 (3)C3—C2—C1107.6 (4)
C28—C32—Fe369.6 (2)C3—C2—Fe170.0 (3)
C31—C32—H32126.0C1—C2—Fe169.2 (2)
C28—C32—H32126.0C3—C2—H2126.2
Fe3—C32—H32126.0C1—C2—H2126.2
O6—C33—O5123.5 (4)Fe1—C2—H2126.2
O6—C33—C23117.8 (3)C4—C3—C2108.8 (5)
O5—C33—C23118.7 (3)C4—C3—Fe170.1 (3)
C22—O3—Mn2111.4 (2)C2—C3—Fe169.6 (3)
C22—O4—Mn2ii143.9 (3)C4—C3—H3125.6
C16—Fe2—C1540.81 (19)C2—C3—H3125.6
C16—Fe2—C17122.5 (2)Fe1—C3—H3125.6
C15—Fe2—C17158.1 (3)C3—C4—C5108.3 (5)
C16—Fe2—C20120.1 (2)C3—C4—Fe169.8 (3)
C15—Fe2—C20106.4 (3)C5—C4—Fe170.0 (3)
C17—Fe2—C2067.5 (3)C3—C4—H4125.9
C16—Fe2—C21105.4 (2)C5—C4—H4125.9
C15—Fe2—C21121.7 (3)Fe1—C4—H4125.9
C17—Fe2—C2140.1 (2)C4—C5—C1108.1 (4)
C20—Fe2—C2140.3 (2)C4—C5—Fe169.8 (3)
C16—Fe2—C1241.03 (16)C1—C5—Fe168.8 (3)
C15—Fe2—C1268.33 (19)C4—C5—H5126.0
C17—Fe2—C12108.51 (19)C1—C5—H5126.0
C20—Fe2—C12156.7 (2)Fe1—C5—H5126.0
C21—Fe2—C12121.72 (19)C10—C6—C7107.9 (5)
C16—Fe2—C1468.5 (2)C10—C6—Fe171.0 (3)
C15—Fe2—C1440.0 (2)C7—C6—Fe169.8 (3)
C17—Fe2—C14160.9 (3)C10—C6—H6126.0
C20—Fe2—C14123.0 (2)C7—C6—H6126.0
C21—Fe2—C14157.9 (3)Fe1—C6—H6126.0
C12—Fe2—C1468.46 (19)C8—C7—C6106.4 (5)
C16—Fe2—C1368.45 (19)C8—C7—Fe170.3 (3)
C15—Fe2—C1367.3 (2)C6—C7—Fe169.5 (3)
C17—Fe2—C13125.4 (2)C8—C7—H7126.8
C20—Fe2—C13160.0 (2)C6—C7—H7126.8
C21—Fe2—C13159.3 (2)Fe1—C7—H7126.8
C12—Fe2—C1340.82 (16)C9—C8—C7108.3 (6)
C14—Fe2—C1340.13 (19)C9—C8—Fe170.9 (4)
C16—Fe2—C19156.3 (2)C7—C8—Fe169.2 (4)
C15—Fe2—C19122.4 (2)C9—C8—H8125.8
C17—Fe2—C1967.2 (2)C7—C8—H8125.8
C20—Fe2—C1939.7 (2)Fe1—C8—H8125.8
C21—Fe2—C1967.1 (2)C10—C9—C8108.1 (6)
C12—Fe2—C19162.1 (2)C10—C9—Fe170.0 (3)
C14—Fe2—C19109.5 (2)C8—C9—Fe169.4 (3)
C13—Fe2—C19126.3 (2)C10—C9—H9125.9
C16—Fe2—C18159.7 (2)C8—C9—H9125.9
C15—Fe2—C18159.1 (2)Fe1—C9—H9125.9
C17—Fe2—C1840.1 (2)C9—C10—C6109.2 (6)
C20—Fe2—C1867.7 (2)C9—C10—Fe171.1 (3)
C21—Fe2—C1867.6 (2)C6—C10—Fe169.1 (3)
C12—Fe2—C18125.1 (2)C9—C10—H10125.4
C14—Fe2—C18125.1 (2)C6—C10—H10125.4
C13—Fe2—C18111.0 (2)Fe1—C10—H10125.4
C19—Fe2—C1840.4 (2)O1—C11—O2119.6 (4)
C13—C12—C16107.0 (4)O1—C11—C1120.2 (4)
C13—C12—C22126.0 (4)O2—C11—C1120.3 (4)
C16—C12—C22126.9 (4)O1—C11—Mn257.5 (2)
C13—C12—Fe269.8 (2)O2—C11—Mn262.0 (2)
C16—C12—Fe269.1 (2)C1—C11—Mn2177.4 (3)
O4ii—Mn2—O5—C33172.6 (5)C14—Fe2—C17—C1845.4 (8)
O3—Mn2—O5—C3356.0 (5)C13—Fe2—C17—C1880.7 (4)
O1—Mn2—O5—C3386.4 (5)C19—Fe2—C17—C1838.5 (3)
O2—Mn2—O5—C3352.3 (6)C21—C17—C18—C190.0 (7)
C11—Mn2—O5—C3375.9 (6)Fe2—C17—C18—C1959.9 (4)
O6i—Mn1—O6—C3349 (100)C21—C17—C18—Fe259.9 (4)
O1W—Mn1—O6—C334.3 (3)C16—Fe2—C18—C1736.1 (8)
O1Wi—Mn1—O6—C33175.7 (3)C15—Fe2—C18—C17158.3 (6)
N1—Mn1—O6—C3388.4 (3)C20—Fe2—C18—C1781.0 (4)
N1i—Mn1—O6—C3391.6 (3)C21—Fe2—C18—C1737.3 (3)
C31—Fe3—C23—C24170.4 (4)C12—Fe2—C18—C1776.6 (4)
C30—Fe3—C23—C2441.8 (7)C14—Fe2—C18—C17163.5 (3)
C29—Fe3—C23—C2474.0 (3)C13—Fe2—C18—C17120.5 (3)
C28—Fe3—C23—C24115.1 (3)C19—Fe2—C18—C17117.7 (5)
C32—Fe3—C23—C24157.1 (3)C16—Fe2—C18—C19153.8 (6)
C25—Fe3—C23—C2438.1 (3)C15—Fe2—C18—C1940.6 (8)
C26—Fe3—C23—C2481.5 (3)C17—Fe2—C18—C19117.7 (5)
C27—Fe3—C23—C24118.8 (3)C20—Fe2—C18—C1936.7 (3)
C24—Fe3—C23—C27118.8 (3)C21—Fe2—C18—C1980.4 (4)
C31—Fe3—C23—C2751.5 (5)C12—Fe2—C18—C19165.6 (3)
C30—Fe3—C23—C27160.7 (5)C14—Fe2—C18—C1978.8 (4)
C29—Fe3—C23—C27167.2 (2)C13—Fe2—C18—C19121.8 (3)
C28—Fe3—C23—C27126.1 (2)C17—C18—C19—C200.7 (7)
C32—Fe3—C23—C2784.0 (3)Fe2—C18—C19—C2058.8 (5)
C25—Fe3—C23—C2780.7 (3)C17—C18—C19—Fe259.5 (4)
C26—Fe3—C23—C2737.4 (2)C16—Fe2—C19—C2037.7 (8)
C24—Fe3—C23—C33120.6 (4)C15—Fe2—C19—C2076.0 (5)
C31—Fe3—C23—C3369.0 (6)C17—Fe2—C19—C2081.7 (4)
C30—Fe3—C23—C3378.8 (6)C21—Fe2—C19—C2038.1 (4)
C29—Fe3—C23—C3346.7 (4)C12—Fe2—C19—C20161.3 (6)
C28—Fe3—C23—C335.6 (4)C14—Fe2—C19—C20118.4 (4)
C32—Fe3—C23—C3336.5 (4)C13—Fe2—C19—C20160.2 (4)
C25—Fe3—C23—C33158.8 (4)C18—Fe2—C19—C20119.9 (6)
C26—Fe3—C23—C33157.9 (4)C16—Fe2—C19—C18157.6 (5)
C27—Fe3—C23—C33120.5 (4)C15—Fe2—C19—C18164.1 (4)
C27—C23—C24—C250.6 (4)C17—Fe2—C19—C1838.2 (4)
C33—C23—C24—C25178.1 (3)C20—Fe2—C19—C18119.9 (6)
Fe3—C23—C24—C2560.3 (3)C21—Fe2—C19—C1881.9 (4)
C27—C23—C24—Fe359.6 (3)C12—Fe2—C19—C1841.3 (9)
C33—C23—C24—Fe3117.8 (4)C14—Fe2—C19—C18121.6 (4)
C31—Fe3—C24—C2548.7 (7)C13—Fe2—C19—C1879.8 (4)
C23—Fe3—C24—C25118.4 (4)C18—C19—C20—C211.2 (8)
C30—Fe3—C24—C2576.1 (3)Fe2—C19—C20—C2160.3 (4)
C29—Fe3—C24—C25116.7 (3)C18—C19—C20—Fe259.1 (5)
C28—Fe3—C24—C25158.3 (3)C16—Fe2—C20—C19163.5 (4)
C32—Fe3—C24—C25171.3 (4)C15—Fe2—C20—C19121.3 (4)
C26—Fe3—C24—C2536.8 (2)C17—Fe2—C20—C1980.9 (4)
C27—Fe3—C24—C2580.4 (3)C21—Fe2—C20—C19118.6 (6)
C31—Fe3—C24—C23167.1 (6)C12—Fe2—C20—C19165.6 (5)
C30—Fe3—C24—C23165.5 (3)C14—Fe2—C20—C1980.9 (5)
C29—Fe3—C24—C23124.9 (3)C13—Fe2—C20—C1952.9 (9)
C28—Fe3—C24—C2383.2 (3)C18—Fe2—C20—C1937.4 (4)
C32—Fe3—C24—C2352.9 (5)C16—Fe2—C20—C2177.9 (4)
C25—Fe3—C24—C23118.4 (4)C15—Fe2—C20—C21120.1 (4)
C26—Fe3—C24—C2381.7 (3)C17—Fe2—C20—C2137.6 (4)
C27—Fe3—C24—C2338.1 (2)C12—Fe2—C20—C2147.0 (8)
C23—C24—C25—C261.1 (5)C14—Fe2—C20—C21160.5 (4)
Fe3—C24—C25—C2658.8 (3)C13—Fe2—C20—C21171.4 (6)
C23—C24—C25—Fe359.9 (3)C19—Fe2—C20—C21118.6 (6)
C24—Fe3—C25—C26120.4 (4)C18—Fe2—C20—C2181.2 (4)
C31—Fe3—C25—C2676.2 (3)C18—C17—C21—C200.8 (7)
C23—Fe3—C25—C2681.8 (3)Fe2—C17—C21—C2059.7 (4)
C30—Fe3—C25—C26116.8 (3)C18—C17—C21—Fe260.4 (4)
C29—Fe3—C25—C26159.0 (3)C19—C20—C21—C171.2 (7)
C28—Fe3—C25—C26168.6 (4)Fe2—C20—C21—C1759.7 (4)
C32—Fe3—C25—C2647.0 (7)C19—C20—C21—Fe260.9 (5)
C27—Fe3—C25—C2637.5 (2)C16—Fe2—C21—C17122.5 (3)
C31—Fe3—C25—C24163.4 (3)C15—Fe2—C21—C17163.7 (3)
C23—Fe3—C25—C2438.6 (2)C20—Fe2—C21—C17118.8 (5)
C30—Fe3—C25—C24122.7 (3)C12—Fe2—C21—C1781.1 (4)
C29—Fe3—C25—C2480.6 (3)C14—Fe2—C21—C17166.9 (5)
C28—Fe3—C25—C2448.2 (5)C13—Fe2—C21—C1752.9 (8)
C32—Fe3—C25—C24167.4 (5)C19—Fe2—C21—C1781.3 (4)
C26—Fe3—C25—C24120.4 (4)C18—Fe2—C21—C1737.3 (3)
C27—Fe3—C25—C2482.9 (3)C16—Fe2—C21—C20118.7 (4)
C24—C25—C26—C271.1 (5)C15—Fe2—C21—C2077.5 (4)
Fe3—C25—C26—C2759.2 (3)C17—Fe2—C21—C20118.8 (5)
C24—C25—C26—Fe358.1 (3)C12—Fe2—C21—C20160.1 (3)
C24—Fe3—C26—C2537.3 (2)C14—Fe2—C21—C2048.1 (8)
C31—Fe3—C26—C25123.8 (3)C13—Fe2—C21—C20171.7 (6)
C23—Fe3—C26—C2581.8 (3)C19—Fe2—C21—C2037.5 (4)
C30—Fe3—C26—C2580.7 (3)C18—Fe2—C21—C2081.5 (4)
C29—Fe3—C26—C2546.1 (5)Mn2ii—O4—C22—O372.9 (6)
C28—Fe3—C26—C25162.0 (6)Mn2ii—O4—C22—C12107.9 (5)
C32—Fe3—C26—C25164.6 (3)Mn2—O3—C22—O415.9 (5)
C27—Fe3—C26—C25119.7 (4)Mn2—O3—C22—C12163.3 (3)
C24—Fe3—C26—C2782.5 (3)C13—C12—C22—O47.1 (6)
C31—Fe3—C26—C27116.5 (3)C16—C12—C22—O4175.6 (4)
C23—Fe3—C26—C2737.9 (2)Fe2—C12—C22—O496.0 (4)
C30—Fe3—C26—C27159.6 (3)C13—C12—C22—O3172.1 (4)
C29—Fe3—C26—C27165.8 (4)C16—C12—C22—O35.2 (7)
C28—Fe3—C26—C2742.3 (8)Fe2—C12—C22—O383.2 (4)
C32—Fe3—C26—C2775.7 (3)O6—Mn1—N1—C38130.6 (3)
C25—Fe3—C26—C27119.7 (4)O6i—Mn1—N1—C3849.4 (3)
C25—C26—C27—C230.7 (4)O1W—Mn1—N1—C38133.3 (4)
Fe3—C26—C27—C2358.5 (3)O1Wi—Mn1—N1—C3846.7 (4)
C25—C26—C27—Fe359.1 (3)N1i—Mn1—N1—C38137 (100)
C24—C23—C27—C260.0 (4)O6—Mn1—N1—C3433.2 (4)
C33—C23—C27—C26177.5 (3)O6i—Mn1—N1—C34146.8 (4)
Fe3—C23—C27—C2659.0 (3)O1W—Mn1—N1—C3462.9 (4)
C24—C23—C27—Fe359.0 (3)O1Wi—Mn1—N1—C34117.1 (4)
C33—C23—C27—Fe3118.5 (4)N1i—Mn1—N1—C3460 (100)
C24—Fe3—C27—C2681.2 (3)C38—N1—C34—C351.1 (7)
C31—Fe3—C27—C2682.6 (3)Mn1—N1—C34—C35163.0 (4)
C23—Fe3—C27—C26119.5 (3)N1—C34—C35—C360.0 (8)
C30—Fe3—C27—C2646.2 (5)C34—C35—C36—C370.7 (7)
C29—Fe3—C27—C26158.5 (6)C34—C35—C36—C36iii177.2 (5)
C28—Fe3—C27—C26166.6 (3)C35—C36—C37—C380.2 (7)
C32—Fe3—C27—C26125.0 (3)C36iii—C36—C37—C38177.7 (5)
C25—Fe3—C27—C2637.2 (2)C34—N1—C38—C371.6 (7)
C24—Fe3—C27—C2338.3 (2)Mn1—N1—C38—C37163.5 (4)
C31—Fe3—C27—C23158.0 (2)C36—C37—C38—N11.0 (8)
C30—Fe3—C27—C23165.7 (4)O4ii—Mn2—O1—C11107.5 (2)
C29—Fe3—C27—C2339.0 (7)O5—Mn2—O1—C11163.0 (2)
C28—Fe3—C27—C2373.9 (3)O3—Mn2—O1—C1150.4 (3)
C32—Fe3—C27—C23115.5 (2)O2—Mn2—O1—C110.2 (2)
C25—Fe3—C27—C2382.3 (2)O4ii—Mn2—O2—C1191.0 (3)
C26—Fe3—C27—C23119.5 (3)O5—Mn2—O2—C1140.1 (4)
C24—Fe3—C28—C2980.1 (3)O3—Mn2—O2—C11149.3 (3)
C31—Fe3—C28—C2981.6 (3)O1—Mn2—O2—C110.2 (2)
C23—Fe3—C28—C29123.7 (3)C6—Fe1—C1—C2117.7 (3)
C30—Fe3—C28—C2937.6 (3)C7—Fe1—C1—C276.9 (4)
C32—Fe3—C28—C29118.9 (4)C8—Fe1—C1—C251.6 (8)
C25—Fe3—C28—C2946.0 (5)C10—Fe1—C1—C2158.8 (3)
C26—Fe3—C28—C29161.7 (6)C3—Fe1—C1—C237.7 (3)
C27—Fe3—C28—C29165.2 (3)C4—Fe1—C1—C281.0 (3)
C24—Fe3—C28—C32161.0 (3)C5—Fe1—C1—C2118.0 (4)
C31—Fe3—C28—C3237.3 (3)C9—Fe1—C1—C2171.8 (5)
C23—Fe3—C28—C32117.4 (3)C6—Fe1—C1—C5124.3 (3)
C30—Fe3—C28—C3281.3 (3)C7—Fe1—C1—C5165.1 (3)
C29—Fe3—C28—C32118.9 (4)C8—Fe1—C1—C5169.6 (7)
C25—Fe3—C28—C32164.9 (4)C2—Fe1—C1—C5118.0 (4)
C26—Fe3—C28—C3242.8 (8)C10—Fe1—C1—C583.2 (3)
C27—Fe3—C28—C3275.9 (3)C3—Fe1—C1—C580.3 (3)
C32—C28—C29—C300.5 (5)C4—Fe1—C1—C537.0 (3)
Fe3—C28—C29—C3059.4 (3)C9—Fe1—C1—C553.8 (6)
C32—C28—C29—Fe359.9 (3)C6—Fe1—C1—C113.4 (4)
C24—Fe3—C29—C28116.9 (3)C7—Fe1—C1—C1144.2 (4)
C31—Fe3—C29—C2881.1 (3)C8—Fe1—C1—C1169.6 (8)
C23—Fe3—C29—C2875.4 (3)C2—Fe1—C1—C11121.1 (4)
C30—Fe3—C29—C28119.4 (4)C10—Fe1—C1—C1137.7 (4)
C32—Fe3—C29—C2837.7 (3)C3—Fe1—C1—C11158.8 (4)
C25—Fe3—C29—C28159.1 (3)C4—Fe1—C1—C11157.9 (4)
C26—Fe3—C29—C28168.4 (4)C5—Fe1—C1—C11120.9 (4)
C27—Fe3—C29—C2845.0 (7)C9—Fe1—C1—C1167.1 (6)
C24—Fe3—C29—C30123.8 (3)C5—C1—C2—C30.8 (5)
C31—Fe3—C29—C3038.3 (3)C11—C1—C2—C3172.9 (4)
C23—Fe3—C29—C30165.2 (3)Fe1—C1—C2—C359.7 (4)
C28—Fe3—C29—C30119.4 (4)C5—C1—C2—Fe160.5 (3)
C32—Fe3—C29—C3081.6 (3)C11—C1—C2—Fe1113.2 (4)
C25—Fe3—C29—C3081.5 (3)C6—Fe1—C2—C3161.2 (4)
C26—Fe3—C29—C3049.1 (6)C7—Fe1—C2—C3118.4 (4)
C27—Fe3—C29—C30164.4 (5)C1—Fe1—C2—C3118.8 (4)
C28—C29—C30—C310.4 (5)C8—Fe1—C2—C377.6 (4)
Fe3—C29—C30—C3159.8 (3)C10—Fe1—C2—C3166.7 (5)
C28—C29—C30—Fe359.5 (3)C4—Fe1—C2—C337.0 (3)
C24—Fe3—C30—C2974.3 (3)C5—Fe1—C2—C380.4 (3)
C31—Fe3—C30—C29118.2 (4)C9—Fe1—C2—C347.8 (9)
C23—Fe3—C30—C2942.2 (7)C6—Fe1—C2—C180.0 (3)
C28—Fe3—C30—C2937.5 (3)C7—Fe1—C2—C1122.8 (4)
C32—Fe3—C30—C2981.1 (3)C8—Fe1—C2—C1163.6 (3)
C25—Fe3—C30—C29116.0 (3)C10—Fe1—C2—C147.9 (6)
C26—Fe3—C30—C29157.8 (3)C3—Fe1—C2—C1118.8 (4)
C27—Fe3—C30—C29169.3 (4)C4—Fe1—C2—C181.9 (3)
C24—Fe3—C30—C31167.4 (3)C5—Fe1—C2—C138.5 (3)
C23—Fe3—C30—C31160.4 (5)C9—Fe1—C2—C1166.6 (8)
C29—Fe3—C30—C31118.2 (4)C1—C2—C3—C40.1 (6)
C28—Fe3—C30—C3180.8 (3)Fe1—C2—C3—C459.3 (4)
C32—Fe3—C30—C3137.1 (3)C1—C2—C3—Fe159.2 (3)
C25—Fe3—C30—C31125.8 (3)C6—Fe1—C3—C4163.6 (5)
C26—Fe3—C30—C3184.0 (3)C7—Fe1—C3—C4159.7 (4)
C27—Fe3—C30—C3151.1 (5)C1—Fe1—C3—C481.8 (3)
C29—C30—C31—C320.1 (5)C8—Fe1—C3—C4116.0 (4)
Fe3—C30—C31—C3259.9 (3)C2—Fe1—C3—C4120.0 (5)
C29—C30—C31—Fe360.0 (3)C10—Fe1—C3—C440.5 (9)
C24—Fe3—C31—C32155.3 (6)C5—Fe1—C3—C437.5 (3)
C23—Fe3—C31—C3245.8 (6)C9—Fe1—C3—C474.7 (4)
C30—Fe3—C31—C32119.5 (4)C6—Fe1—C3—C243.6 (7)
C29—Fe3—C31—C3281.3 (3)C7—Fe1—C3—C280.3 (4)
C28—Fe3—C31—C3237.6 (3)C1—Fe1—C3—C238.2 (3)
C25—Fe3—C31—C32167.3 (3)C8—Fe1—C3—C2123.9 (4)
C26—Fe3—C31—C32125.8 (3)C10—Fe1—C3—C2160.5 (7)
C27—Fe3—C31—C3282.8 (3)C4—Fe1—C3—C2120.0 (5)
C24—Fe3—C31—C3035.9 (8)C5—Fe1—C3—C282.6 (3)
C23—Fe3—C31—C30165.2 (4)C9—Fe1—C3—C2165.3 (3)
C29—Fe3—C31—C3038.1 (3)C2—C3—C4—C50.6 (6)
C28—Fe3—C31—C3081.9 (3)Fe1—C3—C4—C559.6 (4)
C32—Fe3—C31—C30119.5 (4)C2—C3—C4—Fe159.0 (4)
C25—Fe3—C31—C3073.2 (4)C6—Fe1—C4—C3158.8 (6)
C26—Fe3—C31—C30114.7 (3)C7—Fe1—C4—C347.6 (8)
C27—Fe3—C31—C30157.7 (3)C1—Fe1—C4—C381.6 (3)
C30—C31—C32—C280.3 (5)C8—Fe1—C4—C383.9 (4)
Fe3—C31—C32—C2859.3 (3)C2—Fe1—C4—C337.3 (3)
C30—C31—C32—Fe359.5 (3)C10—Fe1—C4—C3166.4 (3)
C29—C28—C32—C310.5 (5)C5—Fe1—C4—C3119.3 (5)
Fe3—C28—C32—C3159.2 (3)C9—Fe1—C4—C3126.1 (4)
C29—C28—C32—Fe359.7 (3)C6—Fe1—C4—C539.5 (8)
C24—Fe3—C32—C31162.1 (4)C7—Fe1—C4—C5166.9 (6)
C23—Fe3—C32—C31160.0 (3)C1—Fe1—C4—C537.7 (3)
C30—Fe3—C32—C3137.7 (3)C8—Fe1—C4—C5156.7 (4)
C29—Fe3—C32—C3181.6 (3)C2—Fe1—C4—C582.1 (3)
C28—Fe3—C32—C31119.3 (4)C10—Fe1—C4—C574.2 (4)
C25—Fe3—C32—C3137.9 (7)C3—Fe1—C4—C5119.3 (5)
C26—Fe3—C32—C3174.2 (3)C9—Fe1—C4—C5114.6 (4)
C27—Fe3—C32—C31116.1 (3)C3—C4—C5—C11.1 (6)
C24—Fe3—C32—C2842.7 (5)Fe1—C4—C5—C158.4 (3)
C31—Fe3—C32—C28119.3 (4)C3—C4—C5—Fe159.5 (4)
C23—Fe3—C32—C2880.7 (3)C2—C1—C5—C41.2 (5)
C30—Fe3—C32—C2881.6 (3)C11—C1—C5—C4172.6 (4)
C29—Fe3—C32—C2837.8 (3)Fe1—C1—C5—C459.0 (4)
C25—Fe3—C32—C28157.2 (5)C2—C1—C5—Fe160.1 (3)
C26—Fe3—C32—C28166.5 (3)C11—C1—C5—Fe1113.6 (4)
C27—Fe3—C32—C28124.6 (3)C6—Fe1—C5—C4165.9 (3)
Mn1—O6—C33—O59.3 (6)C7—Fe1—C5—C4163.0 (7)
Mn1—O6—C33—C23169.7 (2)C1—Fe1—C5—C4119.8 (4)
Mn2—O5—C33—O6136.9 (4)C8—Fe1—C5—C453.1 (7)
Mn2—O5—C33—C2344.1 (7)C2—Fe1—C5—C481.2 (3)
C24—C23—C33—O611.1 (6)C10—Fe1—C5—C4125.1 (4)
C27—C23—C33—O6171.8 (3)C3—Fe1—C5—C437.4 (3)
Fe3—C23—C33—O699.2 (4)C9—Fe1—C5—C484.5 (4)
C24—C23—C33—O5169.8 (3)C6—Fe1—C5—C174.3 (3)
C27—C23—C33—O57.3 (6)C7—Fe1—C5—C143.2 (8)
Fe3—C23—C33—O581.8 (4)C8—Fe1—C5—C1172.9 (5)
O4ii—Mn2—O3—C2257.6 (3)C2—Fe1—C5—C138.6 (3)
O5—Mn2—O3—C22148.0 (3)C10—Fe1—C5—C1115.1 (3)
O1—Mn2—O3—C2298.1 (3)C3—Fe1—C5—C182.4 (3)
O2—Mn2—O3—C2256.8 (3)C4—Fe1—C5—C1119.8 (4)
C11—Mn2—O3—C2273.1 (3)C9—Fe1—C5—C1155.7 (3)
C16—Fe2—C12—C13118.3 (4)C7—Fe1—C6—C10118.2 (5)
C15—Fe2—C12—C1380.0 (3)C1—Fe1—C6—C10117.0 (4)
C17—Fe2—C12—C13123.1 (3)C8—Fe1—C6—C1079.5 (4)
C20—Fe2—C12—C13161.0 (6)C2—Fe1—C6—C10159.5 (3)
C21—Fe2—C12—C13165.2 (3)C3—Fe1—C6—C10169.3 (5)
C14—Fe2—C12—C1336.8 (3)C4—Fe1—C6—C1046.0 (8)
C19—Fe2—C12—C1350.2 (8)C5—Fe1—C6—C1075.9 (4)
C18—Fe2—C12—C1381.7 (4)C9—Fe1—C6—C1036.2 (4)
C15—Fe2—C12—C1638.4 (3)C1—Fe1—C6—C7124.7 (4)
C17—Fe2—C12—C16118.6 (3)C8—Fe1—C6—C738.8 (4)
C20—Fe2—C12—C1642.7 (7)C2—Fe1—C6—C782.3 (4)
C21—Fe2—C12—C1676.5 (4)C10—Fe1—C6—C7118.2 (5)
C14—Fe2—C12—C1681.5 (3)C3—Fe1—C6—C751.0 (7)
C13—Fe2—C12—C16118.3 (4)C4—Fe1—C6—C7164.2 (7)
C19—Fe2—C12—C16168.5 (7)C5—Fe1—C6—C7165.9 (4)
C18—Fe2—C12—C16159.9 (3)C9—Fe1—C6—C782.0 (4)
C16—Fe2—C12—C22121.2 (4)C10—C6—C7—C80.2 (6)
C15—Fe2—C12—C22159.6 (4)Fe1—C6—C7—C860.9 (4)
C17—Fe2—C12—C222.6 (4)C10—C6—C7—Fe161.1 (4)
C20—Fe2—C12—C2278.5 (7)C6—Fe1—C7—C8117.1 (5)
C21—Fe2—C12—C2244.7 (4)C1—Fe1—C7—C8169.1 (4)
C14—Fe2—C12—C22157.3 (4)C2—Fe1—C7—C8126.8 (4)
C13—Fe2—C12—C22120.5 (4)C10—Fe1—C7—C879.4 (4)
C19—Fe2—C12—C2270.3 (8)C3—Fe1—C7—C884.6 (4)
C18—Fe2—C12—C2238.7 (4)C4—Fe1—C7—C850.5 (8)
C16—C12—C13—C140.4 (6)C5—Fe1—C7—C8157.7 (6)
C22—C12—C13—C14177.3 (4)C9—Fe1—C7—C837.1 (4)
Fe2—C12—C13—C1458.9 (4)C1—Fe1—C7—C673.8 (4)
C16—C12—C13—Fe259.3 (3)C8—Fe1—C7—C6117.1 (5)
C22—C12—C13—Fe2118.4 (4)C2—Fe1—C7—C6116.1 (3)
C16—Fe2—C13—C1481.7 (3)C10—Fe1—C7—C637.7 (3)
C15—Fe2—C13—C1437.5 (3)C3—Fe1—C7—C6158.3 (3)
C17—Fe2—C13—C14162.9 (3)C4—Fe1—C7—C6167.6 (5)
C20—Fe2—C13—C1437.8 (8)C5—Fe1—C7—C640.7 (9)
C21—Fe2—C13—C14158.0 (6)C9—Fe1—C7—C680.0 (4)
C12—Fe2—C13—C14120.1 (4)C6—C7—C8—C90.0 (7)
C19—Fe2—C13—C1476.9 (4)Fe1—C7—C8—C960.4 (4)
C18—Fe2—C13—C14120.0 (4)C6—C7—C8—Fe160.4 (4)
C16—Fe2—C13—C1238.4 (2)C6—Fe1—C8—C980.2 (4)
C15—Fe2—C13—C1282.6 (3)C7—Fe1—C8—C9119.2 (6)
C17—Fe2—C13—C1276.9 (3)C1—Fe1—C8—C9151.9 (7)
C20—Fe2—C13—C12157.9 (6)C2—Fe1—C8—C9167.9 (3)
C21—Fe2—C13—C1237.9 (8)C10—Fe1—C8—C936.7 (4)
C14—Fe2—C13—C12120.1 (4)C3—Fe1—C8—C9125.3 (4)
C19—Fe2—C13—C12163.0 (3)C4—Fe1—C8—C982.1 (4)
C18—Fe2—C13—C12119.8 (3)C5—Fe1—C8—C944.6 (7)
C12—C13—C14—C150.8 (6)C6—Fe1—C8—C739.0 (4)
Fe2—C13—C14—C1559.5 (4)C1—Fe1—C8—C732.7 (10)
C12—C13—C14—Fe258.7 (3)C2—Fe1—C8—C773.0 (4)
C16—Fe2—C14—C1537.3 (3)C10—Fe1—C8—C782.4 (4)
C17—Fe2—C14—C15166.0 (6)C3—Fe1—C8—C7115.5 (4)
C20—Fe2—C14—C1575.5 (4)C4—Fe1—C8—C7158.7 (4)
C21—Fe2—C14—C1540.5 (7)C5—Fe1—C8—C7163.8 (5)
C12—Fe2—C14—C1581.5 (3)C9—Fe1—C8—C7119.2 (6)
C13—Fe2—C14—C15119.0 (4)C7—C8—C9—C100.2 (7)
C19—Fe2—C14—C15117.5 (4)Fe1—C8—C9—C1059.5 (4)
C18—Fe2—C14—C15159.9 (3)C7—C8—C9—Fe159.3 (4)
C16—Fe2—C14—C1381.7 (3)C6—Fe1—C9—C1037.1 (4)
C15—Fe2—C14—C13119.0 (4)C7—Fe1—C9—C1081.5 (4)
C17—Fe2—C14—C1347.0 (8)C1—Fe1—C9—C1042.7 (7)
C20—Fe2—C14—C13165.5 (3)C8—Fe1—C9—C10119.4 (6)
C21—Fe2—C14—C13159.5 (5)C2—Fe1—C9—C10157.6 (7)
C12—Fe2—C14—C1337.4 (3)C3—Fe1—C9—C10164.9 (4)
C19—Fe2—C14—C13123.6 (3)C4—Fe1—C9—C10123.6 (4)
C18—Fe2—C14—C1381.1 (4)C5—Fe1—C9—C1080.6 (4)
C13—C14—C15—C161.0 (7)C6—Fe1—C9—C882.3 (4)
Fe2—C14—C15—C1658.9 (4)C7—Fe1—C9—C837.9 (4)
C13—C14—C15—Fe259.8 (4)C1—Fe1—C9—C8162.0 (4)
C16—Fe2—C15—C14120.5 (5)C2—Fe1—C9—C838.2 (10)
C17—Fe2—C15—C14167.7 (5)C10—Fe1—C9—C8119.4 (6)
C20—Fe2—C15—C14122.1 (3)C3—Fe1—C9—C875.8 (5)
C21—Fe2—C15—C14163.3 (3)C4—Fe1—C9—C8117.1 (4)
C12—Fe2—C15—C1481.9 (3)C5—Fe1—C9—C8160.1 (4)
C13—Fe2—C15—C1437.7 (3)C8—C9—C10—C60.3 (7)
C19—Fe2—C15—C1481.9 (4)Fe1—C9—C10—C658.8 (4)
C18—Fe2—C15—C1452.0 (8)C8—C9—C10—Fe159.1 (4)
C17—Fe2—C15—C1647.2 (7)C7—C6—C10—C90.3 (7)
C20—Fe2—C15—C16117.4 (3)Fe1—C6—C10—C960.0 (4)
C21—Fe2—C15—C1676.2 (4)C7—C6—C10—Fe160.3 (4)
C12—Fe2—C15—C1638.6 (3)C6—Fe1—C10—C9120.2 (6)
C14—Fe2—C15—C16120.5 (5)C7—Fe1—C10—C981.7 (4)
C13—Fe2—C15—C1682.8 (3)C1—Fe1—C10—C9160.0 (4)
C19—Fe2—C15—C16157.6 (3)C8—Fe1—C10—C937.4 (4)
C18—Fe2—C15—C16172.4 (6)C2—Fe1—C10—C9165.9 (5)
C14—C15—C16—C120.7 (7)C3—Fe1—C10—C944.9 (10)
Fe2—C15—C16—C1260.1 (3)C4—Fe1—C10—C976.1 (5)
C14—C15—C16—Fe259.4 (4)C5—Fe1—C10—C9116.8 (4)
C13—C12—C16—C150.2 (6)C7—Fe1—C10—C638.5 (4)
C22—C12—C16—C15177.9 (4)C1—Fe1—C10—C679.8 (4)
Fe2—C12—C16—C1559.9 (4)C8—Fe1—C10—C682.8 (4)
C13—C12—C16—Fe259.7 (3)C2—Fe1—C10—C645.7 (7)
C22—C12—C16—Fe2117.9 (4)C3—Fe1—C10—C6165.1 (7)
C17—Fe2—C16—C15161.1 (4)C4—Fe1—C10—C6163.7 (4)
C20—Fe2—C16—C1580.0 (4)C5—Fe1—C10—C6123.0 (4)
C21—Fe2—C16—C15121.0 (4)C9—Fe1—C10—C6120.2 (6)
C12—Fe2—C16—C15118.0 (4)Mn2—O1—C11—O20.3 (4)
C14—Fe2—C16—C1536.5 (3)Mn2—O1—C11—C1178.7 (3)
C13—Fe2—C16—C1579.8 (3)Mn2—O2—C11—O10.3 (4)
C19—Fe2—C16—C1553.2 (7)Mn2—O2—C11—C1178.7 (4)
C18—Fe2—C16—C15172.2 (6)C2—C1—C11—O11.9 (7)
C15—Fe2—C16—C12118.0 (4)C5—C1—C11—O1170.7 (4)
C17—Fe2—C16—C1280.9 (3)Fe1—C1—C11—O184.2 (4)
C20—Fe2—C16—C12161.9 (3)C2—C1—C11—O2179.1 (4)
C21—Fe2—C16—C12120.9 (3)C5—C1—C11—O28.3 (7)
C14—Fe2—C16—C1281.5 (3)Fe1—C1—C11—O294.8 (4)
C13—Fe2—C16—C1238.2 (3)C2—C1—C11—Mn227 (7)
C19—Fe2—C16—C12171.2 (5)C5—C1—C11—Mn2145 (7)
C18—Fe2—C16—C1254.2 (7)Fe1—C1—C11—Mn259 (7)
C16—Fe2—C17—C2174.5 (4)O4ii—Mn2—C11—O180.1 (3)
C15—Fe2—C17—C2139.8 (7)O5—Mn2—C11—O121.5 (3)
C20—Fe2—C17—C2137.8 (3)O3—Mn2—C11—O1145.4 (2)
C12—Fe2—C17—C21117.6 (3)O2—Mn2—C11—O1179.7 (4)
C14—Fe2—C17—C21164.9 (6)O4ii—Mn2—C11—O299.5 (3)
C13—Fe2—C17—C21159.8 (3)O5—Mn2—C11—O2158.8 (2)
C19—Fe2—C17—C2181.0 (3)O3—Mn2—C11—O234.9 (3)
C18—Fe2—C17—C21119.5 (5)O1—Mn2—C11—O2179.7 (4)
C16—Fe2—C17—C18166.0 (3)O4ii—Mn2—C11—C1106 (7)
C15—Fe2—C17—C18159.3 (5)O5—Mn2—C11—C15 (7)
C20—Fe2—C17—C1881.7 (4)O3—Mn2—C11—C1119 (7)
C21—Fe2—C17—C18119.5 (5)O1—Mn2—C11—C126 (7)
C12—Fe2—C17—C18122.9 (3)O2—Mn2—C11—C1154 (7)
Symmetry codes: (i) x+2, y+1, z+2; (ii) x+1, y+1, z+2; (iii) x+2, y+2, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O2ii0.76 (3)2.14 (3)2.884 (5)164 (6)
O1W—H1WB···O4ii0.76 (3)2.26 (4)2.878 (4)139 (6)
Symmetry code: (ii) x+1, y+1, z+2.

Experimental details

Crystal data
Chemical formula[Mn3Fe6(C5H5)6(C6H4O2)6(C10H8N2)(H2O)2]
Mr1731.23
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)10.9891 (11), 11.4986 (11), 14.8928 (15)
α, β, γ (°)82.308 (2), 83.418 (2), 66.000 (2)
V3)1699.9 (3)
Z1
Radiation typeMo Kα
µ (mm1)1.85
Crystal size (mm)0.40 × 0.30 × 0.21
Data collection
DiffractometerBruker SMART CCD 1K area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.525, 0.698
No. of measured, independent and
observed [I > 2σ(I)] reflections
9365, 5972, 4258
Rint0.027
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.040, 0.102, 1.03
No. of reflections5972
No. of parameters465
No. of restraints6
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.71, 0.44

Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1998), SHELXTL.

Selected geometric parameters (Å, º) top
Mn1—O62.167 (3)Mn2—O52.073 (3)
Mn1—O1W2.192 (3)Mn2—O32.123 (3)
Mn1—N12.252 (3)Mn2—O12.174 (3)
Mn2—O4i2.055 (3)Mn2—O22.273 (3)
O6—Mn1—O1W96.16 (12)O5—Mn2—O396.43 (11)
O6ii—Mn1—O1W83.84 (12)O4i—Mn2—O1101.24 (12)
O6—Mn1—N188.43 (12)O5—Mn2—O1100.32 (11)
O6ii—Mn1—N191.57 (12)O3—Mn2—O1139.01 (12)
O1W—Mn1—N192.86 (13)O4i—Mn2—O2110.57 (12)
O1Wii—Mn1—N187.14 (13)O3—Mn2—O292.14 (11)
O4i—Mn2—O587.53 (11)O1—Mn2—O258.64 (10)
O4i—Mn2—O3116.69 (12)
Symmetry codes: (i) x+1, y+1, z+2; (ii) x+2, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O2i0.76 (3)2.14 (3)2.884 (5)164 (6)
O1W—H1WB···O4i0.76 (3)2.26 (4)2.878 (4)139 (6)
Symmetry code: (i) x+1, y+1, z+2.
 

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