Two new soluble iron–oxo complexes: [Fe₂(μ-O)(μ-O₂CCF₃)₂(O₂CCF₃)₂(C₁₀H₈N₂)₂] and [Fe₄(μ₃-O)₂(μ-O₂CCF₃)₆(O₂CCF₃)₂(C₁₀H₈N₂)₂]·CF₃CO₂H

Two new iron–oxo clusters, viz. di-μ-tri­fluoro­acetato-μ-oxo-bis­[(2,2′-bi­pyridine-κ²N,N′)(tri­fluoro­acetato-κO)­iron(III)], [Fe₂O(CF₃CO₂)₄(C₁₀H₈N₂)₂], and bis(2,2′-bi­pyridine)­di-μ₃-oxo-hexa-μ-tri­fluoro­acetato-bis­(tri­fluoro­acetato)­tetrairon(III) tri­fluoro­acetic acid solvate, [Fe₄O₂(CF₃CO₂)₈(C₁₀H₈N₂)₂]·CF₃CO₂H, contain dinuclear and tetranuclear Fe^III cores, respectively. The Fe^III atoms are in distorted octahedral environments in both compounds and are linked by oxide and tri­fluoro­acetate ions. The tri­fluoro­acetate ions are either bridging (bidentate) or coordinated to the Fe^III atoms via one O atom only. The fluorinated peripheries enhance the solubility of these compounds. Formal charges for all the Fe centers were assigned by summing valences of the chemical bonds to the Fe^III atom.

S1. Comment

Molecules containing two or more oxo-bridged Fe atoms have generated substantial interest and have been the subject of extensive investigation in a variety of contexts. These clusters exhibit interesting magnetic properties and have been found to behave as single-molecule magnets (Wernsdorfer & Sessoli, 1999). Moreover, polynuclear oxo-bridged iron units are located in the active sites of different proteins, and ferritin, the iron-storage protein found in most living organisms, contains a polynuclear oxo–iron(III) core (Gilles et al., 2002). The active sites in hemerythrin and myohemerythrin, the oxygen transport proteins, have been shown to contain dinuclear Fe^III cores bridged by oxide and carboxylate ions (Stenkamp et al., 1984). An iron-based model compound for hemerythrin contains two Fe^III ions bridged by oxide and carboxylate ions (Lippard et al., 1984). The typical hexacoordination of the iron centers in this cluster is completed by N atoms from imidazole groups. In Fe clusters, oxo, hydroxo and alkoxo bridges are a prominent feature because of the high affinity of Fe ions for oxygen-based ligands (Wilkinson et al., 1988). We report here the structures of a new dinuclear iron–oxo complex, [Fe₂(µ-O)(µ-O₂CCF₃)₂(O₂CCF₃)₂(C₁₀H₈N₂)₂], (I), and a tetranuclear complex, [Fe₄(µ₃-O)₂(µ-O₂CCF₃)₆(O₂CCF₃)₂(C₁₀H₈N₂)₂]. (HO₂CCF₃), (II). The synthesis of (II) is unusual in that it was obtained using (I) as a building block. The fluorinated peripheries of (I) and (II) enhance the solubility of the compounds as evidenced by the fact that both are soluble in acetone, tetrahydrofuran, acetonitrile, methanol, ethanol, nitromethane, dimethylformaldehyde and dimethyl sulfoxide. It is of interest to note that the trifluoroacetate ions are easily replaced by other ligands. Therefore, these compounds, together with suitable bridging ligands, can be used as precursors for new high-nuclearity clusters under mild reaction conditions. The iron centers are assigned a formal charge of +3 by summing the Fe—O bond valences (which are typical of Fe^III ions; Brown & Altermatt, 1985).

The molecular structure of (I) contains an [Fe₂O]⁴⁺ core bridged by an oxide ion and two trifluoroacetate groups (Fig. 1). Each Fe^III ion is in a distorted octahedral environment and is coordinated to a µ-oxide ion, 2,2'-bipyridine and three trifluoroacetate ions. The ortho H atoms of the bipyridine unit donate hydrogen bonds to the bridging oxide ion and to the O atoms of the coordinated trifluoroacetate ions (C1—H1···O4, C7—H7···O1, C11—H11···O3 and C20—H20···O1). These H atoms enhance the chelating nature of bipyridine and may even result in monodentate coordination of some of the trifluoroacetate ions. The 2,2'-bipyridine is a capping ligand and is less labile than the trifluoroacetate ligands. Two of the four trifluoroacetate ions are bridging (and bidentate) while the other ions coordinate to the Fe^III atom through one O atom. The trifluoro groups of the non-bridging trifluoroacetate ions are considerably disordered. The ordered trifluoro groups accept weak (but important) hydrogen bonds from the bipyridyl units (C20—H20···F22Aⁱ, C2—H2···F22Cⁱⁱⁱ, C12—H12···F24A^iv, C12—H12···F24B^v, C10—H10···F24C^vi; symmetry codes are given in Table 2). This behavior contrasts with that of the methyl groups of acetate ions, which normally donate hydrogen bonds. Thus, these trifluoro groups are anionic rather than cationic. The bridging trifluoro groups are disordered in a complicated manner; there is rotational disorder as well as displacement of the C—C axes. This disorder was modeled using three separate –CF₃ components for each disordered –CF₃ group (including C atoms) with C—F and F···F distances restrained to be equal, in order to maintain tetrahedral geometry, and refined. Only one component of the disorder is shown in Fig. 1. The C—O bond distances [1.246 (3)–1.252 (3) Å] of the bridging trifluoroacetate ions correspond to intermediate single and double bonds, while the C—O bond distances [1.213 (3) and 1.272 (3) Å] belonging to monodentate trifluoroacetate ions correspond to C—O single and double bonds. The complex is neutral and contains two Fe^III centers and an oxide ion. All four trifluoroacetate groups are deprotonated. The Fe···Fe separation is 3.1492 (6) Å, which is typical for dinuclear Fe^III complexes with bridging oxo and carboxylate groups (Christou et al., 2000). The bridging groups across the Fe···Fe internuclear axis are nearly eclipsing, with O—Fe—Fe—O torsion angles of 17.45 (8) and 16.31 (8)°. This conformation is, in part, a consequence of the rigidity of the O—C—O bond angles, which cannot accommodate a staggered arrangement across these two Fe^III ions. The bridging carboxylate ligands also have an effect on the orientation of the two FeO₄N₂ coordination polyhedra. These two corner-sharing octahedra are tilted towards one another, with the dihedral angle between the N1/N2/Fe1/O1/O4 and N3/O8/Fe2/O1/O5 square planes being 35.73 (7)°.

The molecular structure of (II) contains an [Fe₄O₂]⁴⁺ core bridged by two µ₃-oxide and six trifluoroacetate ions (Fig. 2). All Fe^III ions are in distorted octahedral environments. The two outer Fe^III ions, Fe1 and Fe2, are coordinated to 2,2'-bipyridine, a µ₃-oxide and three bridging trifluoroacetate ions. As in (I), the H atoms ortho to the N atoms of the bipyridine group form hydrogen bonds with the bridging oxide ions and the O atoms of the coordinated trifluoroacetate ions (C1—H1···O1A, C10—H10···O6, C11—H11···O1B and C20—H20···O8). The trifluoroacetic acid solvent molecule of crystallization donates a hydrogen bond to an O atom of a coordinated trifluoroacetate ion (O18—H18A···O15). All the trifluoro groups are disordered and only one component of this disorder is shown in Fig. 2. Each of the two inner Fe^III ions, Fe3 and Fe4, is coordinated to two µ₃-oxide ions, three bridging trifluoroacetate ions and one monodentate trifluoroacetate ion. Several clusters containing [Fe₄O₂]⁴⁺ cores have been reported in the literature, but the two inner Fe^III ions are usually bridged by carboxylate groups. In this new compound, the two Fe^III ions are bridged by two oxide ions. The core is non-planar, with the Fe1/Fe3/Fe4 and Fe2/Fe3/Fe4 planes forming a dihedral angle of 28.76 (3)°. The two inner Fe^III ions and two µ₃-oxide ions, however, are nearly coplanar. Atoms O1A and O1B are displaced 0.053 (11) Å from the Fe3/Fe4/O1A/O1B plane. The [Fe₄O₂]⁴⁺ core has no imposed crystallographic symmetry, even though we might expect a core of this type to have D_{2 h} or C2 symmetry. This absence of symmetry is a consequence of the two pairs of iron(III) atoms Fe1 and Fe4, and Fe2 and Fe3, being bridged by two carboxylate groups each, while the two pairs Fe1 and Fe3, and Fe2 and Fe4, are bridged by a single carboxylate ligand each. The distances between atoms Fe1 and Fe4 [3.3063 (9) Å], and Fe2 and Fe3 [3.3131 (11) Å], are therefore shorter than the distances between atoms Fe1 and Fe3 [3.4735 (11) Å], and Fe2 and Fe4 [3.4505 (12) Å]. The shortest Fe···Fe separation [Fe3···Fe4 = 2.8934 (11) Å] occurs between the two inner Fe^III atoms and is typical for [Fe₄O₂]⁴⁺ clusters.

It is worth noting some of the differences between acetate and trifluoroacetate ions. Replacing electropositive H with F atoms results in a reduction of the negative charge on the carboxylate O atoms, weaker coordination bonds to metal cations and slightly longer C—C bond distances. The carboxylate groups reduce the negative charge on the F atoms substantially. These F atoms have slight anionic character and form weak intermolecular bonds, and therefore CF₃ groups are typically disordered.

Magnetic data clearly indicate that both complexes exhibit an S = 0 ground state, which arises from antiferromagnetic coupling of the Fe^III ions. An increase in the effective moment of the complex is observed as the temperature is increased as aresult of thermal population of spin states with S greater than 0.

S2. Experimental

A suspension of FeNH₄(SO₄)₂.12(H₂O) (0.48 g, 1.0 mmol), 2,2'-bipyridine (0.16 g, 1.0 mmol), and NaO₂CCF₃ (0.82 g, 6.0 mmol) in acetone (50 ml) was stirred for 24 h at room temperature under an atmosphere of dry air, resulting in an orange solution and a precipitate of NaCl. The precipitate was removed by filtration and the solvent was evaporated. The product was dissolved in acetone (20 ml), the solution was filtered and excess diethyl ether was added to the filtrate to give a red-brown crystalline solid. The solid was extracted with tetrahydrofuran and layered with hexanes. Green crystals of (I) suitable for X-ray analysis were obtained after two or three days. A solution of (I) (0.10 g) dissolved in CF₃COOH (5 ml) was stirred for 12 h, yielding a green–brown solution and an off-white precipitate. The precipitate was removed by filtration and the filtrate was evaporated slowly at room temperature. Red block-shaped crystals of (II) were collected by filtration, washed with hexanes and dried under vacuum.

S3. Refinement

Difference electron-density syntheses revealed disorder for CF₃ groups belonging to non-bridging trifluoroacetate ions in (I) and for all trifluoroacetate ions in (II). This disorder was modeled with the following approach: Initially, the C—F and F···F distances were restrained to typical values [1.33 (1) and 2.14 (1) Å] for CF₃ groups obtained from a limited search of the Cambridge Structural Database (Allen, 2002). These values were refined once the disorder model was complete. Refinement of the model with these restraints and site occupancies of 0.5 gave CF₃ groups with sensible geometries. However, large peaks (1.55–4.53 e Å⁻³) in the difference syntheses indicated that each disordered CF₃ group occupies two or more positions. Initially, these peaks were used to add F atoms belonging to a second component to each disordered CF₃ group. The C atom of the ideal CF₃ group was duplicated, and the thermal parameters of both components were constrained to equality. After refinement, there were two separate CF₃ groups, rotated (and displaced slightly) about the first, with refined site occupancies of 0.5 (1). Large peaks (the highest being 2.48 e Å⁻³) seemingly belonging to third components were present. Three components were added to all bridging CF₃ groups in (I) and to seven of the nine CF₃ groups in (II). The C—F and F···F distances were restrained to be equal to one another and these values were refined. The maximum residual electron density in the regions of the CF₃ groups was approximately equal to the largest peaks found elsewhere in the structure after isotropic refinement with this model, but anisotropic refinement resulted in prolate ellipsoids for these F atoms. Therefore, this disorder may be better represented by a large number of components or a torus of electron density about the C—C bond axis, with total occupancy equal to three F atoms. Because of the large number of disordered groups, the high number of parameters and free variables, and the weak scattering by each component, the maximum number of components in the disorder model was limited to three (with site occupancies refined and prolate ellipsoids representing the diffuse electron density). It was necessary to restrain the C—C bond distances in each component to be equal to one another. Introducing the disorder model reduced the values of R1 appreciably [from above 0.10 to 0.0431 for (I) and from above 0.12 to 0.0603 for (II)]. Refinement with the disorder model accounted for most of the electron density, with the highest peaks being similar in magnitude to the deepest holes. In (I), the highest residual peak (0.65 e Å⁻³) is located 0.58 Å from F28B, and in (II) the highest peak (0.85 e Å⁻³) is located 0.68 Å from F24B. The H atom belonging to the carboxyl group in (II) was placed at a position where it could donate a hydrogen bond to O15 and with the C—O—H angle restrained to be tetrahedral.

Computing details

For both compounds, data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000).

Figures

	Fig. 1. A displacement ellipsoid plot of (I). The bridging trifluoroacetate ions are disordered, but only one component of each disordered group is shown for clarity. Non-H atoms are represented by ellipsoids at the 50% probability level and H atoms are shown as circles with arbitrary radii.
	Fig. 2. A displacement ellipsoid plot of (II). The trifluoro groups are disordered, but only one component of each disordered group is shown for clarity. Non-H atoms are represented by ellipsoids at he 30% probability level and H atoms are shown as circles with arbitrary radii.

(I) di-µ-trifluoroacetato-µ₃-oxo-bis[(2,2'-bipyridine- κ²N,N')(trifluoroacetato-κO)iron(III)]

Crystal data

[Fe2O(C2F3O2)4(C10H8N2)2]	F(000) = 1776
Mr = 892.15	Dx = 1.814 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 1562 reflections
a = 10.3902 (16) Å	θ = 2.3–25.3°
b = 16.751 (3) Å	µ = 1.02 mm^−1
c = 18.960 (3) Å	T = 110 K
β = 98.046 (4)°	Rectangular plate, light green
V = 3267.4 (9) Å^3	0.40 × 0.28 × 0.06 mm
Z = 4

Data collection

Bruker SMART APEX CCD area-detector diffractometer	6984 independent reflections
Radiation source: fine-focus sealed tube	5087 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
ω scans	θmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −13→13
Tmin = 0.627, Tmax = 0.942	k = −20→19
23339 measured reflections	l = −24→23

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.118	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0535P)^2 + 2.838P] where P = (Fo^2 + 2Fc^2)/3
6984 reflections	(Δ/σ)max = 0.001
529 parameters	Δρmax = 0.65 e Å^−3
53 restraints	Δρmin = −0.58 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.43527 (3)	0.74658 (2)	0.222850 (19)	0.01535 (11)
O1	0.29403 (16)	0.79834 (11)	0.18299 (9)	0.0182 (4)
N1	0.6074 (2)	0.69739 (14)	0.28681 (11)	0.0185 (5)
C1	0.6695 (3)	0.63179 (18)	0.26983 (16)	0.0248 (6)
H1	0.6328	0.6011	0.2299	0.030*
Fe2	0.14903 (3)	0.75136 (2)	0.142185 (19)	0.01513 (11)
O3	0.14830 (16)	0.65214 (11)	0.20689 (9)	0.0191 (4)
N2	0.4754 (2)	0.82587 (14)	0.31046 (11)	0.0180 (5)
C2	0.7856 (3)	0.6071 (2)	0.30852 (17)	0.0320 (7)
H2	0.8275	0.5600	0.2956	0.038*
O2	0.33033 (16)	0.67154 (11)	0.28610 (9)	0.0191 (4)
N3	−0.02584 (19)	0.71101 (14)	0.07478 (11)	0.0178 (5)
C3	0.8393 (3)	0.6522 (2)	0.36616 (17)	0.0328 (8)
H3	0.9195	0.6367	0.3931	0.039*
O5	0.24614 (16)	0.67015 (11)	0.07990 (9)	0.0181 (4)
N4	0.1236 (2)	0.83200 (14)	0.05422 (11)	0.0175 (5)
C4	0.7757 (3)	0.71981 (19)	0.38425 (16)	0.0275 (7)
H4	0.8110	0.7514	0.4239	0.033*
O4	0.42724 (16)	0.64824 (11)	0.15889 (10)	0.0185 (4)
C5	0.6589 (2)	0.74102 (17)	0.34350 (15)	0.0209 (6)
O6	0.55953 (16)	0.80036 (12)	0.16675 (10)	0.0220 (4)
C6	0.5830 (2)	0.81208 (17)	0.35773 (14)	0.0196 (6)
O7	0.4741 (2)	0.77517 (15)	0.05275 (11)	0.0345 (5)
C7	0.4017 (3)	0.88894 (18)	0.31873 (15)	0.0235 (6)
H7	0.3260	0.8975	0.2853	0.028*
O8	0.02617 (17)	0.80909 (12)	0.19572 (10)	0.0235 (4)
C8	0.4308 (3)	0.94260 (19)	0.37395 (16)	0.0279 (7)
H8	0.3774	0.9879	0.3781	0.033*
O9	0.1043 (2)	0.78789 (16)	0.31131 (11)	0.0406 (6)
C9	0.5399 (3)	0.9283 (2)	0.42299 (16)	0.0311 (7)
H9	0.5624	0.9638	0.4619	0.037*
C10	0.6156 (3)	0.86229 (19)	0.41501 (15)	0.0272 (7)
H10	0.6900	0.8515	0.4488	0.033*
C11	−0.1004 (3)	0.65146 (18)	0.09136 (15)	0.0231 (6)
H11	−0.0736	0.6220	0.1337	0.028*
C12	−0.2153 (3)	0.63058 (19)	0.04973 (17)	0.0285 (7)
H12	−0.2671	0.5882	0.0636	0.034*
C13	−0.2536 (3)	0.67242 (19)	−0.01249 (16)	0.0290 (7)
H13	−0.3313	0.6584	−0.0426	0.035*
C14	−0.1775 (3)	0.73495 (18)	−0.03045 (16)	0.0239 (6)
H14	−0.2022	0.7646	−0.0729	0.029*
C15	−0.0641 (2)	0.75357 (17)	0.01486 (15)	0.0192 (6)
C16	0.0202 (2)	0.82160 (17)	0.00319 (14)	0.0177 (6)
C17	−0.0025 (3)	0.87369 (18)	−0.05423 (14)	0.0232 (6)
H17	−0.0740	0.8652	−0.0905	0.028*
C18	0.0791 (3)	0.93755 (19)	−0.05834 (15)	0.0266 (7)
H18	0.0636	0.9740	−0.0969	0.032*
C19	0.1845 (3)	0.94819 (18)	−0.00547 (16)	0.0254 (6)
H19	0.2420	0.9921	−0.0070	0.030*
C20	0.2037 (2)	0.89333 (17)	0.04935 (14)	0.0206 (6)
H20	0.2769	0.8995	0.0850	0.025*
C21	0.2243 (2)	0.63977 (17)	0.26316 (14)	0.0178 (6)
C22	0.1846 (2)	0.57195 (19)	0.31018 (15)	0.0231 (6)
F22A	0.27309 (17)	0.51358 (11)	0.31489 (11)	0.0388 (5)
F22C	0.07078 (16)	0.53975 (12)	0.28551 (9)	0.0346 (5)
C23	0.3540 (2)	0.63930 (16)	0.10127 (14)	0.0163 (5)
C24	0.4007 (2)	0.57825 (17)	0.05008 (15)	0.0210 (6)
F24A	0.31283 (15)	0.52004 (11)	0.03609 (10)	0.0352 (5)
F22B	0.17834 (18)	0.59716 (12)	0.37621 (9)	0.0374 (5)
F24B	0.51217 (15)	0.54390 (11)	0.07640 (9)	0.0295 (4)
F24C	0.41675 (17)	0.61134 (11)	−0.01170 (9)	0.0332 (4)
C25	0.5417 (2)	0.81094 (17)	0.09976 (15)	0.0215 (6)
C27	0.0384 (3)	0.82197 (18)	0.26243 (16)	0.0261 (7)
C26A	0.6152 (8)	0.8836 (4)	0.0769 (5)	0.0305 (9)	0.36
F26A	0.5795 (6)	0.9041 (4)	0.0090 (3)	0.0381 (6)	0.36
F26B	0.7448 (7)	0.8738 (5)	0.0862 (3)	0.0381 (6)	0.36
F26C	0.5847 (6)	0.9463 (4)	0.1146 (4)	0.0381 (6)	0.36
C26B	0.6300 (10)	0.8777 (5)	0.0790 (7)	0.0305 (9)	0.28
F26D	0.6301 (11)	0.8915 (8)	0.0085 (5)	0.0381 (6)	0.28
F26E	0.7551 (10)	0.8569 (5)	0.1032 (5)	0.0381 (6)	0.28
F26F	0.6180 (8)	0.9510 (6)	0.1078 (5)	0.0381 (6)	0.28
C26C	0.6134 (8)	0.8846 (4)	0.0773 (5)	0.0305 (9)	0.36
F26G	0.6174 (9)	0.8808 (6)	0.0069 (4)	0.0381 (6)	0.36
F26H	0.7366 (6)	0.8932 (4)	0.1098 (3)	0.0381 (6)	0.36
F26I	0.5504 (6)	0.9514 (4)	0.0902 (3)	0.0381 (6)	0.36
C28A	−0.0159 (8)	0.9021 (3)	0.2839 (5)	0.0322 (17)	0.36
F28A	0.0788 (5)	0.9521 (4)	0.3117 (3)	0.0476 (7)	0.36
F28B	−0.0891 (6)	0.9421 (4)	0.2295 (3)	0.0476 (7)	0.36
F28C	−0.0999 (6)	0.8951 (5)	0.3328 (4)	0.0476 (7)	0.36
C28B	−0.0629 (6)	0.8836 (4)	0.2780 (5)	0.0322 (17)	0.43
F28D	−0.0393 (5)	0.9535 (3)	0.2465 (3)	0.0476 (7)	0.43
F28E	−0.0546 (8)	0.8979 (5)	0.3488 (3)	0.0476 (7)	0.43
F28F	−0.1852 (4)	0.8628 (3)	0.2567 (3)	0.0476 (7)	0.43
C28C	−0.0400 (9)	0.8932 (5)	0.2840 (6)	0.0322 (17)	0.21
F28G	0.0261 (10)	0.9613 (6)	0.2811 (6)	0.0476 (7)	0.21
F28H	−0.0654 (16)	0.8808 (9)	0.3504 (6)	0.0476 (7)	0.21
F28I	−0.1553 (9)	0.9041 (7)	0.2429 (5)	0.0476 (7)	0.21

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01452 (18)	0.0184 (2)	0.01215 (19)	−0.00205 (14)	−0.00165 (14)	0.00017 (16)
O1	0.0196 (9)	0.0174 (11)	0.0162 (9)	−0.0003 (7)	−0.0022 (7)	0.0000 (8)
N1	0.0178 (10)	0.0223 (13)	0.0146 (11)	−0.0022 (9)	−0.0005 (8)	0.0032 (10)
C1	0.0224 (13)	0.0270 (18)	0.0240 (15)	0.0032 (11)	−0.0008 (11)	0.0017 (13)
Fe2	0.01449 (18)	0.0181 (2)	0.01193 (19)	0.00015 (14)	−0.00136 (14)	−0.00065 (16)
O3	0.0180 (8)	0.0216 (11)	0.0165 (9)	−0.0018 (7)	−0.0014 (7)	0.0015 (8)
N2	0.0193 (10)	0.0200 (13)	0.0139 (11)	−0.0041 (9)	−0.0003 (9)	0.0011 (10)
C2	0.0228 (14)	0.035 (2)	0.0376 (18)	0.0075 (12)	0.0008 (13)	0.0026 (15)
O2	0.0167 (8)	0.0236 (11)	0.0160 (9)	−0.0028 (7)	−0.0014 (7)	0.0024 (8)
N3	0.0170 (10)	0.0195 (13)	0.0165 (11)	0.0001 (9)	0.0012 (8)	−0.0031 (10)
C3	0.0204 (13)	0.040 (2)	0.0343 (17)	0.0018 (13)	−0.0081 (12)	0.0087 (15)
O5	0.0155 (8)	0.0218 (11)	0.0162 (9)	0.0025 (7)	−0.0009 (7)	−0.0029 (8)
N4	0.0183 (10)	0.0190 (13)	0.0147 (11)	−0.0001 (9)	0.0006 (8)	−0.0030 (9)
C4	0.0241 (14)	0.0317 (18)	0.0236 (15)	−0.0056 (12)	−0.0078 (12)	0.0053 (14)
O4	0.0174 (8)	0.0199 (11)	0.0169 (9)	0.0002 (7)	−0.0023 (7)	−0.0003 (8)
C5	0.0189 (12)	0.0231 (17)	0.0193 (14)	−0.0061 (10)	−0.0016 (11)	0.0036 (12)
O6	0.0202 (9)	0.0283 (12)	0.0172 (10)	−0.0067 (8)	0.0013 (7)	0.0027 (9)
C6	0.0211 (12)	0.0227 (16)	0.0144 (13)	−0.0060 (11)	0.0005 (10)	0.0048 (12)
O7	0.0369 (12)	0.0433 (14)	0.0219 (11)	−0.0160 (10)	−0.0006 (9)	0.0001 (10)
C7	0.0236 (13)	0.0260 (17)	0.0203 (14)	−0.0028 (11)	0.0014 (11)	0.0017 (12)
O8	0.0207 (9)	0.0327 (13)	0.0164 (10)	0.0046 (8)	0.0002 (7)	−0.0047 (9)
C8	0.0280 (14)	0.0280 (18)	0.0285 (16)	−0.0013 (12)	0.0072 (12)	−0.0064 (14)
O9	0.0427 (13)	0.0572 (17)	0.0206 (11)	0.0162 (12)	−0.0003 (10)	−0.0034 (11)
C9	0.0368 (16)	0.035 (2)	0.0213 (15)	−0.0106 (14)	0.0047 (13)	−0.0115 (14)
C10	0.0262 (14)	0.0365 (19)	0.0169 (14)	−0.0077 (12)	−0.0042 (11)	−0.0002 (13)
C11	0.0220 (13)	0.0236 (17)	0.0234 (15)	−0.0032 (11)	0.0018 (11)	−0.0015 (13)
C12	0.0216 (13)	0.0296 (18)	0.0336 (17)	−0.0089 (12)	0.0017 (12)	−0.0071 (14)
C13	0.0194 (13)	0.0345 (19)	0.0306 (17)	−0.0018 (12)	−0.0056 (12)	−0.0061 (14)
C14	0.0213 (13)	0.0262 (17)	0.0218 (14)	0.0037 (11)	−0.0057 (11)	−0.0039 (12)
C15	0.0163 (12)	0.0217 (16)	0.0187 (13)	0.0041 (10)	−0.0001 (10)	−0.0058 (12)
C16	0.0178 (12)	0.0202 (15)	0.0148 (13)	0.0041 (10)	0.0012 (10)	−0.0040 (11)
C17	0.0245 (13)	0.0295 (18)	0.0142 (13)	0.0044 (11)	−0.0016 (11)	−0.0016 (12)
C18	0.0344 (15)	0.0281 (18)	0.0175 (14)	0.0048 (13)	0.0048 (12)	0.0047 (13)
C19	0.0302 (14)	0.0218 (17)	0.0245 (15)	−0.0023 (12)	0.0049 (12)	0.0019 (13)
C20	0.0208 (13)	0.0240 (17)	0.0167 (13)	−0.0020 (11)	0.0020 (10)	−0.0008 (12)
C21	0.0183 (12)	0.0191 (15)	0.0165 (13)	0.0014 (10)	0.0040 (10)	−0.0016 (11)
C22	0.0217 (13)	0.0290 (18)	0.0183 (14)	−0.0048 (11)	0.0021 (11)	0.0009 (13)
F22A	0.0353 (10)	0.0291 (11)	0.0523 (12)	0.0034 (8)	0.0077 (9)	0.0177 (9)
F22C	0.0281 (9)	0.0431 (12)	0.0315 (10)	−0.0171 (8)	−0.0001 (7)	0.0069 (9)
C23	0.0166 (11)	0.0178 (15)	0.0144 (13)	−0.0037 (10)	0.0018 (10)	0.0005 (11)
C24	0.0189 (12)	0.0224 (16)	0.0210 (14)	0.0007 (10)	0.0010 (11)	−0.0030 (12)
F24A	0.0277 (9)	0.0293 (11)	0.0498 (12)	−0.0070 (7)	0.0092 (8)	−0.0196 (9)
F22B	0.0467 (11)	0.0500 (13)	0.0169 (9)	−0.0160 (9)	0.0091 (8)	0.0004 (8)
F24B	0.0240 (8)	0.0342 (11)	0.0291 (9)	0.0109 (7)	−0.0002 (7)	−0.0055 (8)
F24C	0.0424 (10)	0.0380 (11)	0.0208 (9)	0.0096 (8)	0.0105 (8)	−0.0005 (8)
C25	0.0198 (12)	0.0244 (17)	0.0207 (14)	−0.0013 (11)	0.0042 (11)	0.0027 (12)
C27	0.0261 (14)	0.0301 (18)	0.0227 (15)	−0.0020 (12)	0.0057 (12)	−0.0036 (13)
C26A	0.036 (2)	0.035 (2)	0.0201 (15)	−0.0106 (16)	0.0051 (14)	−0.0006 (15)
F26A	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
F26B	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
F26C	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
C26B	0.036 (2)	0.035 (2)	0.0201 (15)	−0.0106 (16)	0.0051 (14)	−0.0006 (15)
F26D	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
F26E	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
F26F	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
C26C	0.036 (2)	0.035 (2)	0.0201 (15)	−0.0106 (16)	0.0051 (14)	−0.0006 (15)
F26G	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
F26H	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
F26I	0.0464 (13)	0.0376 (14)	0.0322 (10)	−0.0207 (13)	0.0120 (12)	0.0013 (9)
C28A	0.039 (4)	0.041 (3)	0.016 (2)	0.008 (3)	0.003 (3)	−0.009 (2)
F28A	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)
F28B	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)
F28C	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)
C28B	0.039 (4)	0.041 (3)	0.016 (2)	0.008 (3)	0.003 (3)	−0.009 (2)
F28D	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)
F28E	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)
F28F	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)
C28C	0.039 (4)	0.041 (3)	0.016 (2)	0.008 (3)	0.003 (3)	−0.009 (2)
F28G	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)
F28H	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)
F28I	0.0485 (18)	0.0411 (14)	0.0552 (16)	0.0100 (14)	0.0147 (12)	−0.0062 (12)

Geometric parameters (Å, º)

Fe1—O1	1.7793 (17)	C12—C13	1.382 (4)
Fe1—O6	1.9987 (18)	C12—H12	0.9500
Fe1—O4	2.0403 (19)	C13—C14	1.383 (4)
Fe1—N2	2.122 (2)	C13—H13	0.9500
Fe1—O2	2.1384 (19)	C14—C15	1.393 (4)
Fe1—N1	2.177 (2)	C14—H14	0.9500
Fe1—Fe2	3.1492 (6)	C15—C16	1.473 (4)
O1—Fe2	1.7780 (17)	C16—C17	1.389 (4)
N1—C1	1.336 (4)	C17—C18	1.374 (4)
N1—C5	1.347 (3)	C17—H17	0.9500
C1—C2	1.384 (4)	C18—C19	1.389 (4)
C1—H1	0.9500	C18—H18	0.9500
Fe2—O8	1.9894 (19)	C19—C20	1.381 (4)
Fe2—O3	2.0664 (19)	C19—H19	0.9500
Fe2—N4	2.134 (2)	C20—H20	0.9500
Fe2—O5	2.1440 (18)	C21—C22	1.535 (4)
Fe2—N3	2.177 (2)	C22—F22C	1.325 (3)
O3—C21	1.252 (3)	C22—F22B	1.332 (3)
N2—C7	1.326 (4)	C22—F22A	1.336 (3)
N2—C6	1.352 (3)	C23—C24	1.535 (4)
C2—C3	1.380 (5)	C24—F24B	1.326 (3)
C2—H2	0.9500	C24—F24C	1.327 (3)
O2—C21	1.246 (3)	C24—F24A	1.337 (3)
N3—C11	1.327 (3)	C25—C26A	1.532 (3)
N3—C15	1.353 (4)	C25—C26C	1.532 (3)
C3—C4	1.379 (5)	C25—C26B	1.532 (3)
C3—H3	0.9500	C27—C28C	1.532 (3)
O5—C23	1.249 (3)	C27—C28B	1.532 (3)
N4—C20	1.334 (3)	C27—C28A	1.533 (3)
N4—C16	1.353 (3)	C26A—F26C	1.333 (8)
C4—C5	1.390 (4)	C26A—F26A	1.334 (8)
C4—H4	0.9500	C26A—F26B	1.343 (7)
O4—C23	1.250 (3)	C26B—F26F	1.357 (8)
C5—C6	1.474 (4)	C26B—F26D	1.357 (8)
O6—C25	1.270 (3)	C26B—F26E	1.362 (9)
C6—C10	1.378 (4)	C26C—F26I	1.337 (8)
O7—C25	1.213 (3)	C26C—F26G	1.343 (8)
C7—C8	1.381 (4)	C26C—F26H	1.349 (8)
C7—H7	0.9500	C28A—F28A	1.343 (8)
O8—C27	1.272 (3)	C28A—F28C	1.366 (8)
C8—C9	1.383 (4)	C28A—F28B	1.367 (8)
C8—H8	0.9500	C28B—F28F	1.325 (7)
O9—C27	1.215 (4)	C28B—F28D	1.352 (7)
C9—C10	1.378 (4)	C28B—F28E	1.355 (7)
C9—H9	0.9500	C28C—F28H	1.337 (9)
C10—H10	0.9500	C28C—F28G	1.338 (9)
C11—C12	1.381 (4)	C28C—F28I	1.347 (9)
C11—H11	0.9500
O1—Fe1—O6	96.32 (8)	C13—C14—H14	120.6
O1—Fe1—O4	100.27 (8)	C15—C14—H14	120.6
O6—Fe1—O4	91.34 (8)	N3—C15—C14	121.6 (3)
O1—Fe1—N2	95.02 (8)	N3—C15—C16	115.0 (2)
O6—Fe1—N2	93.65 (8)	C14—C15—C16	123.4 (3)
O4—Fe1—N2	163.30 (8)	N4—C16—C17	120.7 (3)
O1—Fe1—O2	94.00 (8)	N4—C16—C15	114.9 (2)
O6—Fe1—O2	168.96 (8)	C17—C16—C15	124.4 (2)
O4—Fe1—O2	82.94 (8)	C18—C17—C16	119.7 (2)
N2—Fe1—O2	89.35 (8)	C18—C17—H17	120.2
O1—Fe1—N1	170.16 (9)	C16—C17—H17	120.2
O6—Fe1—N1	85.73 (8)	C17—C18—C19	119.3 (3)
O4—Fe1—N1	89.29 (8)	C17—C18—H18	120.3
N2—Fe1—N1	75.22 (9)	C19—C18—H18	120.3
O2—Fe1—N1	84.77 (7)	C20—C19—C18	118.3 (3)
Fe2—O1—Fe1	124.57 (11)	C20—C19—H19	120.8
C1—N1—C5	119.1 (2)	C18—C19—H19	120.8
C1—N1—Fe1	124.31 (18)	N4—C20—C19	122.6 (3)
C5—N1—Fe1	116.29 (18)	N4—C20—H20	118.7
N1—C1—C2	122.1 (3)	C19—C20—H20	118.7
N1—C1—H1	118.9	O2—C21—O3	130.4 (3)
C2—C1—H1	118.9	O2—C21—C22	114.2 (2)
O1—Fe2—O8	97.35 (8)	O3—C21—C22	115.4 (2)
O1—Fe2—O3	99.84 (8)	F22C—C22—F22B	107.6 (2)
O8—Fe2—O3	91.84 (8)	F22C—C22—F22A	107.3 (2)
O1—Fe2—N4	93.70 (8)	F22B—C22—F22A	107.0 (2)
O8—Fe2—N4	94.18 (8)	F22C—C22—C21	113.3 (2)
O3—Fe2—N4	164.35 (8)	F22B—C22—C21	111.3 (2)
O1—Fe2—O5	94.88 (8)	F22A—C22—C21	110.0 (2)
O8—Fe2—O5	167.04 (8)	O5—C23—O4	130.0 (3)
O3—Fe2—O5	81.83 (7)	O5—C23—C24	114.8 (2)
N4—Fe2—O5	89.28 (8)	O4—C23—C24	115.1 (2)
O1—Fe2—N3	168.34 (9)	F24B—C24—F24C	107.6 (2)
O8—Fe2—N3	84.72 (8)	F24B—C24—F24A	107.1 (2)
O3—Fe2—N3	91.53 (8)	F24C—C24—F24A	107.2 (2)
N4—Fe2—N3	74.68 (8)	F24B—C24—C23	112.8 (2)
O5—Fe2—N3	84.15 (7)	F24C—C24—C23	111.7 (2)
C21—O3—Fe2	125.77 (18)	F24A—C24—C23	110.1 (2)
C7—N2—C6	119.7 (2)	O7—C25—O6	130.9 (3)
C7—N2—Fe1	122.53 (18)	O7—C25—C26A	116.4 (4)
C6—N2—Fe1	117.75 (19)	O6—C25—C26A	112.7 (4)
C3—C2—C1	118.8 (3)	O7—C25—C26C	116.6 (4)
C3—C2—H2	120.6	O6—C25—C26C	112.5 (4)
C1—C2—H2	120.6	O7—C25—C26B	118.5 (5)
C21—O2—Fe1	123.42 (17)	O6—C25—C26B	110.5 (5)
C11—N3—C15	118.8 (2)	O9—C27—O8	130.3 (3)
C11—N3—Fe2	124.12 (18)	O9—C27—C28C	115.2 (5)
C15—N3—Fe2	116.89 (18)	O8—C27—C28C	114.5 (5)
C4—C3—C2	119.4 (3)	O9—C27—C28B	119.9 (4)
C4—C3—H3	120.3	O8—C27—C28B	109.3 (4)
C2—C3—H3	120.3	O9—C27—C28A	113.5 (4)
C23—O5—Fe2	123.63 (17)	O8—C27—C28A	115.0 (4)
C20—N4—C16	119.4 (2)	F26C—C26A—F26A	105.1 (6)
C20—N4—Fe2	122.12 (17)	F26C—C26A—F26B	109.6 (6)
C16—N4—Fe2	118.47 (18)	F26A—C26A—F26B	107.3 (6)
C3—C4—C5	118.9 (3)	F26C—C26A—C25	107.9 (6)
C3—C4—H4	120.6	F26A—C26A—C25	113.3 (6)
C5—C4—H4	120.6	F26B—C26A—C25	113.3 (6)
C23—O4—Fe1	125.84 (18)	F26F—C26B—F26D	104.8 (6)
N1—C5—C4	121.6 (3)	F26F—C26B—F26E	103.4 (7)
N1—C5—C6	114.9 (2)	F26D—C26B—F26E	104.1 (7)
C4—C5—C6	123.5 (3)	F26F—C26B—C25	117.7 (8)
C25—O6—Fe1	125.49 (16)	F26D—C26B—C25	117.4 (9)
N2—C6—C10	120.5 (3)	F26E—C26B—C25	107.7 (8)
N2—C6—C5	115.5 (2)	F26I—C26C—F26G	107.9 (6)
C10—C6—C5	123.9 (2)	F26I—C26C—F26H	106.6 (6)
N2—C7—C8	122.7 (3)	F26G—C26C—F26H	107.4 (6)
N2—C7—H7	118.7	F26I—C26C—C25	110.7 (6)
C8—C7—H7	118.7	F26G—C26C—C25	108.8 (7)
C27—O8—Fe2	127.44 (17)	F26H—C26C—C25	115.2 (6)
C7—C8—C9	118.0 (3)	F28A—C28A—F28C	106.8 (6)
C7—C8—H8	121.0	F28A—C28A—F28B	106.9 (6)
C9—C8—H8	121.0	F28C—C28A—F28B	102.3 (5)
C10—C9—C8	119.5 (3)	F28A—C28A—C27	112.0 (5)
C10—C9—H9	120.3	F28C—C28A—C27	113.5 (7)
C8—C9—H9	120.3	F28B—C28A—C27	114.6 (6)
C6—C10—C9	119.7 (3)	F28F—C28B—F28D	108.6 (6)
C6—C10—H10	120.2	F28F—C28B—F28E	105.9 (5)
C9—C10—H10	120.2	F28D—C28B—F28E	107.1 (6)
N3—C11—C12	122.8 (3)	F28F—C28B—C27	114.8 (5)
N3—C11—H11	118.6	F28D—C28B—C27	109.0 (5)
C12—C11—H11	118.6	F28E—C28B—C27	111.1 (7)
C11—C12—C13	118.8 (3)	F28H—C28C—F28G	109.9 (8)
C11—C12—H12	120.6	F28H—C28C—F28I	106.9 (8)
C13—C12—H12	120.6	F28G—C28C—F28I	106.3 (7)
C12—C13—C14	119.2 (3)	F28H—C28C—C27	108.2 (11)
C12—C13—H13	120.4	F28G—C28C—C27	111.0 (7)
C14—C13—H13	120.4	F28I—C28C—C27	114.4 (8)
C13—C14—C15	118.8 (3)
O6—Fe1—O1—Fe2	125.62 (12)	N3—Fe2—O8—C27	145.5 (2)
O4—Fe1—O1—Fe2	33.11 (13)	N2—C7—C8—C9	−1.3 (5)
N2—Fe1—O1—Fe2	−140.13 (12)	C7—C8—C9—C10	0.5 (5)
O2—Fe1—O1—Fe2	−50.43 (12)	N2—C6—C10—C9	−1.8 (4)
O6—Fe1—N1—C1	−84.1 (2)	C5—C6—C10—C9	178.6 (3)
O4—Fe1—N1—C1	7.3 (2)	C8—C9—C10—C6	1.0 (5)
N2—Fe1—N1—C1	−179.0 (2)	C15—N3—C11—C12	0.5 (4)
O2—Fe1—N1—C1	90.3 (2)	Fe2—N3—C11—C12	175.7 (2)
O6—Fe1—N1—C5	89.9 (2)	N3—C11—C12—C13	1.1 (5)
O4—Fe1—N1—C5	−178.7 (2)	C11—C12—C13—C14	−1.4 (5)
N2—Fe1—N1—C5	−5.00 (19)	C12—C13—C14—C15	0.2 (4)
O2—Fe1—N1—C5	−95.7 (2)	C11—N3—C15—C14	−1.7 (4)
Fe1—N1—C1—C2	173.7 (2)	Fe2—N3—C15—C14	−177.3 (2)
Fe1—O1—Fe2—O8	127.53 (12)	C11—N3—C15—C16	176.2 (2)
Fe1—O1—Fe2—O3	34.36 (13)	Fe2—N3—C15—C16	0.7 (3)
Fe1—O1—Fe2—N4	−137.77 (12)	C13—C14—C15—N3	1.4 (4)
Fe1—O1—Fe2—O5	−48.17 (12)	C13—C14—C15—C16	−176.4 (3)
Fe1—O1—Fe2—N3	−132.9 (4)	C20—N4—C16—C17	0.5 (4)
O1—Fe2—O3—C21	7.8 (2)	Fe2—N4—C16—C17	178.4 (2)
O8—Fe2—O3—C21	−90.0 (2)	C20—N4—C16—C15	−178.2 (2)
N4—Fe2—O3—C21	157.4 (3)	Fe2—N4—C16—C15	−0.3 (3)
O5—Fe2—O3—C21	101.4 (2)	N3—C15—C16—N4	−0.2 (3)
N3—Fe2—O3—C21	−174.8 (2)	C14—C15—C16—N4	177.7 (3)
O1—Fe1—N2—C7	−0.1 (2)	N3—C15—C16—C17	−178.9 (2)
O6—Fe1—N2—C7	96.5 (2)	C14—C15—C16—C17	−1.0 (4)
O4—Fe1—N2—C7	−156.4 (2)	N4—C16—C17—C18	−1.6 (4)
O2—Fe1—N2—C7	−94.1 (2)	C15—C16—C17—C18	177.0 (3)
N1—Fe1—N2—C7	−178.9 (2)	C16—C17—C18—C19	1.1 (4)
O1—Fe1—N2—C6	−177.83 (19)	C17—C18—C19—C20	0.4 (4)
O6—Fe1—N2—C6	−81.15 (19)	C16—N4—C20—C19	1.1 (4)
O4—Fe1—N2—C6	26.0 (4)	Fe2—N4—C20—C19	−176.7 (2)
O2—Fe1—N2—C6	88.22 (19)	C18—C19—C20—N4	−1.6 (4)
N1—Fe1—N2—C6	3.46 (18)	Fe1—O2—C21—O3	−12.1 (4)
N1—C1—C2—C3	−0.5 (5)	Fe1—O2—C21—C22	164.62 (17)
O1—Fe1—O2—C21	42.4 (2)	Fe2—O3—C21—O2	−16.8 (4)
O6—Fe1—O2—C21	−116.7 (4)	Fe2—O3—C21—C22	166.49 (17)
O4—Fe1—O2—C21	−57.5 (2)	O2—C21—C22—F22C	179.0 (2)
N2—Fe1—O2—C21	137.4 (2)	O3—C21—C22—F22C	−3.7 (4)
N1—Fe1—O2—C21	−147.4 (2)	O2—C21—C22—F22B	57.6 (3)
O1—Fe2—N3—C11	179.0 (4)	O3—C21—C22—F22B	−125.1 (3)
O8—Fe2—N3—C11	−80.1 (2)	O2—C21—C22—F22A	−60.9 (3)
O3—Fe2—N3—C11	11.6 (2)	O3—C21—C22—F22A	116.4 (3)
N4—Fe2—N3—C11	−175.9 (2)	Fe2—O5—C23—O4	−1.3 (4)
O5—Fe2—N3—C11	93.2 (2)	Fe2—O5—C23—C24	175.72 (16)
O1—Fe2—N3—C15	−5.7 (5)	Fe1—O4—C23—O5	−26.2 (4)
O8—Fe2—N3—C15	95.15 (19)	Fe1—O4—C23—C24	156.87 (17)
O3—Fe2—N3—C15	−173.14 (19)	O5—C23—C24—F24B	−176.7 (2)
N4—Fe2—N3—C15	−0.66 (18)	O4—C23—C24—F24B	0.8 (3)
O5—Fe2—N3—C15	−91.52 (19)	O5—C23—C24—F24C	62.0 (3)
C1—C2—C3—C4	0.8 (5)	O4—C23—C24—F24C	−120.6 (3)
O1—Fe2—O5—C23	35.9 (2)	O5—C23—C24—F24A	−57.0 (3)
O8—Fe2—O5—C23	−124.8 (3)	O4—C23—C24—F24A	120.4 (3)
O3—Fe2—O5—C23	−63.4 (2)	Fe1—O6—C25—O7	−24.1 (5)
N4—Fe2—O5—C23	129.5 (2)	Fe1—O6—C25—C26A	153.1 (4)
N3—Fe2—O5—C23	−155.8 (2)	Fe1—O6—C25—C26C	152.0 (4)
O1—Fe2—N4—C20	−2.7 (2)	Fe1—O6—C25—C26B	160.1 (5)
O8—Fe2—N4—C20	95.0 (2)	Fe2—O8—C27—O9	−21.1 (5)
O3—Fe2—N4—C20	−152.7 (3)	Fe2—O8—C27—C28C	157.2 (5)
O5—Fe2—N4—C20	−97.5 (2)	Fe2—O8—C27—C28B	167.7 (3)
N3—Fe2—N4—C20	178.3 (2)	Fe2—O8—C27—C28A	145.1 (4)
O1—Fe2—N4—C16	179.50 (19)	O7—C25—C26A—F26C	125.0 (6)
O8—Fe2—N4—C16	−82.8 (2)	O6—C25—C26A—F26A	−168.5 (5)
O3—Fe2—N4—C16	29.5 (4)	O7—C25—C26A—F26B	−113.4 (6)
O5—Fe2—N4—C16	84.66 (19)	O7—C25—C26B—F26F	124.9 (8)
N3—Fe2—N4—C16	0.53 (18)	O6—C25—C26B—F26F	−58.7 (10)
C2—C3—C4—C5	−0.3 (5)	O7—C25—C26B—F26D	−1.8 (11)
O1—Fe1—O4—C23	11.3 (2)	O6—C25—C26B—F26D	174.6 (8)
O6—Fe1—O4—C23	−85.4 (2)	O7—C25—C26B—F26E	−118.8 (7)
N2—Fe1—O4—C23	167.2 (3)	O6—C25—C26B—F26E	57.6 (8)
O2—Fe1—O4—C23	104.1 (2)	O7—C25—C26C—F26I	99.8 (7)
N1—Fe1—O4—C23	−171.1 (2)	O6—C25—C26C—F26I	−76.9 (7)
C1—N1—C5—C4	0.6 (4)	O7—C25—C26C—F26G	−18.6 (8)
Fe1—N1—C5—C4	−173.7 (2)	O6—C25—C26C—F26G	164.7 (6)
C1—N1—C5—C6	−180.0 (2)	O7—C25—C26C—F26H	−139.2 (6)
Fe1—N1—C5—C6	5.7 (3)	O6—C25—C26C—F26H	44.1 (8)
C3—C4—C5—N1	−0.4 (4)	O9—C27—C28A—F28A	57.3 (8)
C3—C4—C5—C6	−179.7 (3)	O8—C27—C28A—F28A	−111.2 (6)
O1—Fe1—O6—C25	−46.9 (2)	O9—C27—C28A—F28C	−63.7 (7)
O4—Fe1—O6—C25	53.6 (2)	O8—C27—C28A—F28C	127.8 (6)
N2—Fe1—O6—C25	−142.4 (2)	O9—C27—C28A—F28B	179.3 (5)
O2—Fe1—O6—C25	112.1 (4)	O8—C27—C28A—F28B	10.7 (8)
N1—Fe1—O6—C25	142.8 (2)	O9—C27—C28B—F28F	−113.5 (6)
C7—N2—C6—C10	1.0 (4)	O8—C27—C28B—F28F	58.8 (7)
Fe1—N2—C6—C10	178.8 (2)	O9—C27—C28B—F28D	124.4 (5)
C7—N2—C6—C5	−179.4 (2)	O8—C27—C28B—F28D	−63.3 (6)
Fe1—N2—C6—C5	−1.6 (3)	O9—C27—C28B—F28E	6.6 (7)
N1—C5—C6—N2	−2.8 (4)	O8—C27—C28B—F28E	178.9 (5)
C4—C5—C6—N2	176.6 (3)	O9—C27—C28C—F28H	−27.8 (9)
N1—C5—C6—C10	176.8 (3)	O8—C27—C28C—F28H	153.6 (7)
C4—C5—C6—C10	−3.8 (4)	O9—C27—C28C—F28G	92.8 (9)
C6—N2—C7—C8	0.6 (4)	O8—C27—C28C—F28G	−85.7 (9)
Fe1—N2—C7—C8	−177.1 (2)	O9—C27—C28C—F28I	−146.8 (8)
O1—Fe2—O8—C27	−46.1 (2)	O8—C27—C28C—F28I	34.6 (10)
O3—Fe2—O8—C27	54.1 (2)	O2—Fe1—Fe2—O3	−17.45 (8)
N4—Fe2—O8—C27	−140.4 (2)	O4—Fe1—Fe2—O5	−16.31 (8)
O5—Fe2—O8—C27	114.5 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···O4	0.95	2.49	3.059 (3)	119
C7—H7···O1	0.95	2.54	3.062 (3)	115
C20—H20···O1	0.95	2.50	3.028 (3)	115
C11—H11···O3	0.95	2.57	3.145 (3)	119
C20—H20···F22A^i	0.95	2.79	3.251 (3)	111
C17—H17···F22B^ii	0.95	2.64	3.428 (3)	141
C2—H2···F22C^iii	0.95	2.58	3.257 (3)	128
C12—H12···F24A^iv	0.95	2.61	3.095 (3)	112
C12—H12···F24B^v	0.95	2.45	3.284 (3)	146
C10—H10···F24C^vi	0.95	2.45	3.271 (3)	144

Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (ii) x−1/2, −y+3/2, z−1/2; (iii) x+1, y, z; (iv) −x, −y+1, −z; (v) x−1, y, z; (vi) x+1/2, −y+3/2, z+1/2.

(II) bis(2,2'-bipyridine)di-µ₃-oxo-hexa-µ-trifluoroacetato- bis(trifluoroacetato)tetrairon(III) trifluoroacetic acid solvate

Crystal data

[Fe4O2(C2F3O2)8(C10H8N2)2]·C2HF3O2	F(000) = 3120
Mr = 1585.96	Dx = 1.959 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2413 reflections
a = 12.733 (3) Å	θ = 2.3–26.6°
b = 19.015 (4) Å	µ = 1.23 mm^−1
c = 22.222 (4) Å	T = 173 K
β = 91.63 (3)°	Block, red brown
V = 5378 (2) Å^3	0.35 × 0.27 × 0.19 mm
Z = 4

Data collection

Bruker SMART 1000 CCD area-detector diffractometer	10470 independent reflections
Radiation source: fine-focus sealed tube	7787 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.040
ω scans	θmax = 26.9°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −14→16
Tmin = 0.670, Tmax = 0.803	k = −24→21
24224 measured reflections	l = −25→28

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.060	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.136	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0406P)^2 + 19.8269P] where P = (Fo^2 + 2Fc^2)/3
10470 reflections	(Δ/σ)max = 0.001
972 parameters	Δρmax = 0.85 e Å^−3
190 restraints	Δρmin = −0.60 e Å^−3

Special details

Experimental. The structure shows considerable disorder and this contributes to diffuse scattering. The data collection nominally covered a hemisphere of reciprocal space, by a combination of three sets of exposures; each set had a different ϕ angle for the crystal and each exposure covered 0.3° in ω. The crystal-to-detector distance was 4.97 cm. Crystal decay was monitored by repeating the initial 50 frames at the end of data collection and analyzing the duplicate reflections. Decay was found to be less than 1%, and no decay correction was therefore applied.

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. The slightly large R-factor is a consequence of residual disorder which was not treated by the disorder model. 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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.74755 (5)	0.86143 (4)	0.02426 (3)	0.02201 (17)
N1	0.6257 (3)	0.9266 (2)	0.05406 (19)	0.0271 (9)
C1	0.5431 (4)	0.9022 (3)	0.0847 (2)	0.0302 (12)
H1	0.5372	0.8531	0.0912	0.036*
Fe2	0.77697 (5)	0.57498 (3)	0.12922 (3)	0.01729 (15)
O2	0.8396 (2)	0.89221 (17)	0.09778 (15)	0.0239 (7)
N2	0.7882 (3)	0.9642 (2)	−0.00781 (19)	0.0321 (10)
C2	0.4669 (5)	0.9460 (3)	0.1067 (3)	0.0370 (13)
H2	0.4101	0.9274	0.1285	0.044*
Fe3	0.71594 (5)	0.74359 (3)	0.14182 (3)	0.01720 (15)
O3	0.7534 (2)	0.84080 (16)	0.17338 (14)	0.0216 (7)
N3	0.6472 (3)	0.5079 (2)	0.11824 (17)	0.0202 (8)
C3	0.4745 (5)	1.0167 (3)	0.0967 (3)	0.0445 (15)
H3	0.4225	1.0478	0.1111	0.053*
Fe4	0.69063 (5)	0.69184 (3)	0.01983 (3)	0.01874 (16)
O4	0.6751 (3)	0.84766 (17)	−0.05909 (15)	0.0256 (8)
N4	0.8367 (3)	0.4771 (2)	0.16003 (17)	0.0203 (8)
C4	0.5579 (5)	1.0426 (3)	0.0655 (3)	0.0410 (14)
H4	0.5640	1.0917	0.0584	0.049*
O5	0.6746 (3)	0.72999 (16)	−0.06602 (14)	0.0235 (7)
C5	0.6332 (4)	0.9966 (3)	0.0446 (2)	0.0328 (12)
O6	0.8775 (3)	0.81746 (18)	−0.01111 (15)	0.0273 (8)
C6	0.7252 (5)	1.0175 (3)	0.0096 (2)	0.0344 (13)
O7	0.8532 (2)	0.70132 (17)	0.00328 (15)	0.0240 (7)
C7	0.7468 (5)	1.0863 (3)	−0.0053 (3)	0.0456 (16)
H7	0.7022	1.1234	0.0070	0.055*
O8	0.9178 (2)	0.62230 (17)	0.14564 (15)	0.0231 (7)
C8	0.8344 (6)	1.1002 (4)	−0.0383 (3)	0.0558 (19)
H8	0.8499	1.1471	−0.0496	0.067*
O9	0.8806 (2)	0.73750 (16)	0.13930 (14)	0.0197 (7)
C9	0.8986 (5)	1.0470 (4)	−0.0548 (3)	0.0472 (17)
H9	0.9600	1.0566	−0.0767	0.057*
O10	0.8316 (2)	0.54415 (17)	0.04785 (15)	0.0241 (7)
C10	0.8734 (5)	0.9781 (3)	−0.0393 (3)	0.0432 (15)
H10	0.9174	0.9406	−0.0513	0.052*
O11	0.7180 (2)	0.59633 (16)	−0.01766 (14)	0.0220 (7)
C11	0.5530 (4)	0.5292 (3)	0.0967 (2)	0.0258 (11)
H11	0.5445	0.5768	0.0845	0.031*
O12	0.7448 (2)	0.58945 (17)	0.21833 (14)	0.0233 (7)
C12	0.4686 (4)	0.4845 (3)	0.0916 (2)	0.0303 (12)
H12	0.4028	0.5007	0.0758	0.036*
O13	0.7328 (2)	0.70677 (16)	0.22822 (14)	0.0215 (7)
C13	0.4813 (4)	0.4160 (3)	0.1098 (2)	0.0309 (12)
H13	0.4236	0.3844	0.1078	0.037*
O14	0.5644 (2)	0.75827 (17)	0.16000 (15)	0.0238 (7)
C14	0.5782 (4)	0.3935 (3)	0.1311 (2)	0.0288 (11)
H14	0.5882	0.3460	0.1430	0.035*
O15	0.5163 (3)	0.65303 (19)	0.19439 (17)	0.0352 (9)
C15	0.6608 (4)	0.4407 (2)	0.1349 (2)	0.0212 (10)
O16	0.5370 (2)	0.67776 (17)	0.01894 (15)	0.0240 (7)
C16	0.7685 (4)	0.4233 (2)	0.1577 (2)	0.0237 (10)
O17	0.4680 (3)	0.7795 (2)	−0.01451 (19)	0.0430 (10)
C17	0.7967 (4)	0.3572 (3)	0.1782 (2)	0.0277 (11)
H17	0.7471	0.3199	0.1772	0.033*
O18	0.3885 (4)	0.5480 (2)	0.21756 (19)	0.0534 (12)
H18A	0.4248	0.5848	0.2160	0.11 (4)*
C18	0.8975 (4)	0.3461 (3)	0.2003 (2)	0.0310 (12)
H18	0.9187	0.3008	0.2138	0.037*
O19	0.3677 (4)	0.5752 (3)	0.3138 (2)	0.0720 (15)
C19	0.9669 (4)	0.4009 (3)	0.2025 (2)	0.0325 (12)
H19	1.0364	0.3944	0.2181	0.039*
C20	0.9342 (4)	0.4660 (3)	0.1816 (2)	0.0275 (11)
H20	0.9827	0.5040	0.1826	0.033*
C21	0.8238 (4)	0.8778 (3)	0.1518 (2)	0.0245 (11)
C22A	0.9063 (7)	0.8984 (6)	0.2005 (4)	0.0370 (2)	0.33
F22A	1.0011 (6)	0.9099 (5)	0.1784 (4)	0.0370 (8)	0.33
F22B	0.9201 (9)	0.8480 (5)	0.2419 (5)	0.0370 (8)	0.33
F22C	0.8784 (8)	0.9563 (6)	0.2299 (6)	0.0370 (8)	0.33
C22B	0.8966 (8)	0.9129 (5)	0.1992 (4)	0.037 (2)	0.42
F22D	0.9753 (6)	0.9475 (4)	0.1743 (3)	0.0370 (8)	0.42
F22E	0.9378 (7)	0.8649 (4)	0.2367 (4)	0.0370 (8)	0.42
F22F	0.8452 (7)	0.9582 (7)	0.2330 (6)	0.0370 (8)	0.42
C22C	0.8933 (12)	0.9249 (7)	0.1926 (6)	0.0370 (2)	0.25
F22G	0.9476 (10)	0.9749 (7)	0.1660 (6)	0.0370 (8)	0.25
F22H	0.9597 (11)	0.8831 (8)	0.2231 (7)	0.0370 (8)	0.25
F22I	0.8281 (14)	0.9582 (12)	0.2284 (10)	0.0370 (8)	0.25
C23	0.6602 (4)	0.7904 (3)	−0.0852 (2)	0.0245 (11)
C24A	0.6109 (10)	0.7954 (7)	−0.1489 (3)	0.0321 (14)	0.27
F24A	0.5851 (12)	0.7333 (5)	−0.1728 (6)	0.0479 (11)	0.27
F24B	0.6819 (9)	0.8244 (7)	−0.1837 (6)	0.0479 (11)	0.27
F24C	0.5253 (9)	0.8355 (6)	−0.1531 (5)	0.0479 (11)	0.27
C24B	0.6134 (8)	0.7948 (6)	−0.1495 (3)	0.0321 (14)	0.36
F24D	0.6335 (9)	0.7376 (5)	−0.1815 (4)	0.0479 (11)	0.36
F24E	0.6508 (8)	0.8501 (5)	−0.1783 (6)	0.0479 (11)	0.36
F24F	0.5092 (6)	0.8011 (6)	−0.1482 (4)	0.0479 (11)	0.36
C24C	0.6259 (8)	0.7934 (6)	−0.1519 (3)	0.0321 (14)	0.37
F24G	0.6941 (7)	0.7613 (5)	−0.1866 (4)	0.0479 (11)	0.37
F24H	0.6122 (8)	0.8573 (4)	−0.1749 (5)	0.0479 (11)	0.37
F24I	0.5345 (7)	0.7600 (6)	−0.1601 (4)	0.0479 (11)	0.37
C25	0.9014 (4)	0.7537 (3)	−0.0148 (2)	0.0247 (11)
C26A	0.9978 (7)	0.7399 (7)	−0.0522 (5)	0.0353 (15)	0.27
F26A	1.0797 (14)	0.7795 (7)	−0.0352 (7)	0.0444 (11)	0.27
F26B	0.9781 (11)	0.7540 (7)	−0.1106 (6)	0.0444 (11)	0.27
F26C	1.0296 (13)	0.6731 (6)	−0.0504 (7)	0.0444 (11)	0.27
C26B	0.9974 (6)	0.7382 (6)	−0.0520 (5)	0.0353 (15)	0.47
F26D	1.0695 (11)	0.7886 (6)	−0.0525 (5)	0.0444 (11)	0.47
F26E	0.9607 (6)	0.7327 (5)	−0.1090 (4)	0.0444 (11)	0.47
F26F	1.0461 (8)	0.6786 (5)	−0.0381 (4)	0.0444 (11)	0.47
C26C	1.0058 (8)	0.7391 (9)	−0.0442 (8)	0.0353 (15)	0.26
F26G	1.0665 (19)	0.7956 (8)	−0.0409 (10)	0.0444 (11)	0.26
F26H	0.9951 (11)	0.7206 (9)	−0.1018 (7)	0.0444 (11)	0.26
F26I	1.0547 (12)	0.6875 (9)	−0.0153 (6)	0.0444 (11)	0.26
C27	0.9400 (4)	0.6856 (3)	0.1423 (2)	0.0205 (10)
C28A	1.0573 (4)	0.7049 (7)	0.1451 (6)	0.0272 (11)	0.26
F28A	1.0793 (9)	0.7631 (6)	0.1146 (6)	0.0391 (9)	0.26
F28B	1.1202 (11)	0.6550 (6)	0.1251 (6)	0.0391 (9)	0.26
F28C	1.0822 (9)	0.7168 (6)	0.2024 (5)	0.0391 (9)	0.26
C28B	1.0580 (4)	0.7028 (5)	0.1430 (4)	0.0272 (11)	0.52
F28D	1.0802 (5)	0.7349 (3)	0.0913 (3)	0.0391 (9)	0.52
F28E	1.1174 (6)	0.6460 (3)	0.1471 (3)	0.0391 (9)	0.52
F28F	1.0843 (5)	0.7466 (3)	0.1874 (3)	0.0391 (9)	0.52
C28C	1.0581 (4)	0.7020 (7)	0.1411 (7)	0.0272 (11)	0.22
F28G	1.0911 (11)	0.7002 (8)	0.0846 (5)	0.0391 (9)	0.22
F28H	1.1126 (12)	0.6538 (6)	0.1719 (6)	0.0391 (9)	0.22
F28I	1.0852 (11)	0.7649 (6)	0.1629 (7)	0.0391 (9)	0.22
C29	0.7929 (4)	0.5565 (2)	−0.0030 (2)	0.0224 (10)
C30A	0.8453 (8)	0.5211 (6)	−0.0568 (4)	0.0331 (14)	0.32
F30A	0.9483 (7)	0.5253 (7)	−0.0517 (6)	0.0464 (10)	0.32
F30B	0.8131 (8)	0.5461 (6)	−0.1095 (4)	0.0464 (10)	0.32
F30C	0.8172 (9)	0.4541 (5)	−0.0541 (5)	0.0464 (10)	0.32
C30B	0.8419 (11)	0.5212 (7)	−0.0579 (5)	0.0331 (14)	0.22
F30D	0.9298 (12)	0.4860 (9)	−0.0444 (6)	0.0464 (10)	0.22
F30E	0.8655 (12)	0.5686 (6)	−0.0993 (6)	0.0464 (10)	0.22
F30F	0.7760 (11)	0.4750 (8)	−0.0839 (8)	0.0464 (10)	0.22
C30C	0.8468 (7)	0.5135 (5)	−0.0521 (3)	0.0331 (14)	0.46
F30G	0.8756 (6)	0.4486 (4)	−0.0355 (3)	0.0464 (10)	0.46
F30H	0.9339 (6)	0.5457 (4)	−0.0680 (4)	0.0464 (10)	0.46
F30I	0.7861 (5)	0.5051 (5)	−0.1016 (3)	0.0464 (10)	0.46
C31	0.7335 (4)	0.6453 (3)	0.2466 (2)	0.0230 (10)
C32A	0.7182 (12)	0.6403 (8)	0.3148 (5)	0.0326 (13)	0.20
F32A	0.6986 (13)	0.5761 (7)	0.3350 (9)	0.0426 (10)	0.20
F32B	0.6407 (12)	0.6816 (8)	0.3328 (7)	0.0426 (10)	0.20
F32C	0.8061 (10)	0.6631 (8)	0.3419 (8)	0.0426 (10)	0.20
C32B	0.7152 (9)	0.6334 (6)	0.3139 (5)	0.0326 (13)	0.33
F32D	0.7812 (7)	0.5850 (5)	0.3350 (5)	0.0426 (10)	0.33
F32E	0.6182 (7)	0.6113 (5)	0.3234 (4)	0.0426 (10)	0.33
F32F	0.7290 (9)	0.6909 (4)	0.3472 (5)	0.0426 (10)	0.33
C32C	0.7175 (8)	0.6371 (5)	0.3156 (6)	0.0326 (13)	0.47
F32I	0.7414 (6)	0.5740 (3)	0.3370 (4)	0.0426 (10)	0.47
F32H	0.6176 (5)	0.6503 (4)	0.3277 (3)	0.0426 (10)	0.47
F32G	0.7760 (5)	0.6835 (4)	0.3462 (4)	0.0426 (10)	0.47
C33	0.5002 (4)	0.7141 (3)	0.1816 (2)	0.0255 (11)
C34A	0.3934 (5)	0.7460 (6)	0.1976 (5)	0.0328 (14)	0.34
F34A	0.4014 (9)	0.7568 (5)	0.2564 (4)	0.0371 (9)	0.34
F34B	0.3127 (14)	0.7035 (7)	0.1867 (7)	0.0371 (9)	0.34
F34C	0.3728 (8)	0.8070 (5)	0.1708 (4)	0.0371 (9)	0.34
C34B	0.3912 (5)	0.7443 (5)	0.1952 (5)	0.0328 (14)	0.49
F34D	0.3904 (7)	0.7765 (3)	0.2483 (3)	0.0371 (9)	0.49
F34E	0.3217 (8)	0.6922 (4)	0.1958 (6)	0.0371 (9)	0.49
F34F	0.3593 (7)	0.7917 (4)	0.1546 (3)	0.0371 (9)	0.49
C34C	0.3922 (7)	0.7491 (9)	0.1891 (9)	0.0328 (14)	0.17
F34G	0.3899 (14)	0.8004 (9)	0.2307 (8)	0.0371 (9)	0.17
F34H	0.311 (2)	0.7069 (11)	0.2020 (11)	0.0371 (9)	0.17
F34I	0.3646 (17)	0.7808 (10)	0.1370 (7)	0.0371 (9)	0.17
C35	0.4630 (4)	0.7209 (3)	0.0048 (2)	0.0314 (12)
C36A	0.3607 (7)	0.6787 (7)	0.0139 (6)	0.036 (2)	0.25
F36A	0.3576 (11)	0.6099 (6)	−0.0020 (6)	0.0515 (10)	0.25
F36B	0.2797 (9)	0.7064 (8)	−0.0184 (6)	0.0515 (10)	0.25
F36C	0.3303 (10)	0.6778 (8)	0.0713 (5)	0.0515 (10)	0.25
C36B	0.3540 (5)	0.6928 (5)	0.0223 (5)	0.036 (2)	0.40
F36D	0.3568 (7)	0.6561 (5)	0.0738 (4)	0.0515 (10)	0.40
F36E	0.3199 (6)	0.6454 (5)	−0.0192 (4)	0.0515 (10)	0.40
F36F	0.2785 (6)	0.7404 (4)	0.0244 (4)	0.0515 (10)	0.40
C36C	0.3483 (5)	0.6950 (6)	0.0095 (5)	0.036 (2)	0.35
F36G	0.3479 (8)	0.6264 (5)	0.0208 (5)	0.0515 (10)	0.35
F36H	0.2975 (7)	0.7039 (6)	−0.0425 (4)	0.0515 (10)	0.35
F36I	0.3047 (7)	0.7303 (6)	0.0522 (4)	0.0515 (10)	0.35
C37	0.3510 (4)	0.5419 (4)	0.2698 (3)	0.0452 (15)
C38A	0.2785 (9)	0.4768 (6)	0.2684 (6)	0.064 (3)	0.34
F38A	0.2770 (11)	0.4365 (7)	0.3186 (5)	0.0668 (13)	0.34
F38B	0.2893 (11)	0.4295 (8)	0.2235 (5)	0.0668 (13)	0.34
F38C	0.1785 (12)	0.4998 (9)	0.2604 (6)	0.0668 (13)	0.34
C38B	0.2722 (7)	0.4803 (5)	0.2694 (5)	0.064 (3)	0.48
F38D	0.2538 (8)	0.4618 (5)	0.3254 (4)	0.0668 (13)	0.48
F38E	0.3077 (8)	0.4252 (5)	0.2404 (4)	0.0668 (13)	0.48
F38F	0.1858 (7)	0.5051 (6)	0.2425 (5)	0.0668 (13)	0.48
C38C	0.2617 (12)	0.4886 (9)	0.2794 (9)	0.064 (3)	0.18
F38G	0.2354 (17)	0.4970 (12)	0.3359 (8)	0.0668 (13)	0.18
F38H	0.3152 (15)	0.4296 (11)	0.2744 (11)	0.0668 (13)	0.18
F38I	0.1753 (18)	0.4833 (15)	0.2456 (11)	0.0668 (13)	0.18
O1A	0.6985 (2)	0.78126 (15)	0.06003 (13)	0.0175 (7)
O1B	0.7096 (2)	0.65466 (15)	0.10133 (13)	0.0170 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0230 (4)	0.0211 (4)	0.0220 (4)	−0.0047 (3)	0.0005 (3)	0.0017 (3)
N1	0.033 (2)	0.021 (2)	0.027 (2)	0.0036 (18)	−0.0049 (18)	0.0032 (17)
C1	0.028 (3)	0.029 (3)	0.033 (3)	0.003 (2)	0.001 (2)	0.010 (2)
Fe2	0.0150 (3)	0.0170 (3)	0.0197 (4)	−0.0007 (3)	−0.0018 (2)	−0.0005 (3)
O2	0.0229 (17)	0.0236 (18)	0.025 (2)	−0.0083 (14)	0.0025 (14)	−0.0004 (14)
N2	0.038 (3)	0.034 (3)	0.025 (2)	−0.017 (2)	−0.0064 (19)	0.0063 (19)
C2	0.041 (3)	0.034 (3)	0.037 (3)	0.009 (3)	0.006 (3)	0.004 (2)
Fe3	0.0156 (3)	0.0172 (3)	0.0188 (4)	0.0000 (3)	0.0008 (2)	−0.0001 (3)
O3	0.0213 (17)	0.0174 (17)	0.0262 (19)	−0.0013 (13)	0.0041 (14)	−0.0014 (13)
N3	0.020 (2)	0.019 (2)	0.021 (2)	−0.0041 (16)	−0.0005 (16)	−0.0005 (16)
C3	0.051 (4)	0.036 (3)	0.047 (4)	0.014 (3)	−0.001 (3)	0.000 (3)
Fe4	0.0164 (3)	0.0200 (4)	0.0197 (4)	−0.0027 (3)	−0.0011 (3)	0.0006 (3)
O4	0.0326 (19)	0.0202 (18)	0.0240 (19)	−0.0044 (14)	−0.0025 (14)	0.0004 (14)
N4	0.022 (2)	0.019 (2)	0.020 (2)	−0.0005 (16)	0.0015 (16)	−0.0002 (16)
C4	0.059 (4)	0.022 (3)	0.042 (4)	0.009 (3)	−0.015 (3)	−0.001 (2)
O5	0.0282 (18)	0.0202 (18)	0.0220 (19)	−0.0028 (14)	−0.0027 (14)	0.0044 (13)
C5	0.042 (3)	0.029 (3)	0.027 (3)	−0.002 (2)	−0.011 (2)	0.003 (2)
O6	0.0235 (18)	0.030 (2)	0.029 (2)	−0.0049 (15)	0.0062 (14)	0.0010 (15)
C6	0.051 (4)	0.022 (3)	0.029 (3)	−0.007 (2)	−0.012 (2)	0.005 (2)
O7	0.0208 (17)	0.0246 (19)	0.0266 (19)	−0.0033 (14)	0.0039 (14)	−0.0028 (14)
C7	0.063 (4)	0.036 (3)	0.037 (4)	−0.017 (3)	−0.007 (3)	0.008 (3)
O8	0.0166 (16)	0.0218 (18)	0.031 (2)	−0.0010 (13)	−0.0031 (13)	−0.0009 (14)
C8	0.078 (5)	0.039 (4)	0.049 (4)	−0.022 (4)	−0.012 (4)	0.012 (3)
O9	0.0166 (16)	0.0182 (17)	0.0242 (18)	−0.0012 (13)	−0.0019 (13)	−0.0024 (13)
C9	0.054 (4)	0.059 (4)	0.029 (3)	−0.027 (3)	0.001 (3)	0.014 (3)
O10	0.0201 (17)	0.0288 (19)	0.0235 (19)	0.0049 (14)	0.0005 (14)	−0.0030 (14)
C10	0.048 (4)	0.048 (4)	0.033 (3)	−0.019 (3)	−0.002 (3)	0.002 (3)
O11	0.0230 (17)	0.0196 (17)	0.0231 (19)	−0.0008 (14)	−0.0066 (13)	−0.0032 (13)
C11	0.023 (3)	0.028 (3)	0.026 (3)	−0.004 (2)	0.000 (2)	0.001 (2)
O12	0.0266 (18)	0.0213 (18)	0.0220 (19)	0.0011 (14)	0.0004 (14)	−0.0004 (14)
C12	0.028 (3)	0.031 (3)	0.032 (3)	−0.007 (2)	−0.005 (2)	0.001 (2)
O13	0.0250 (17)	0.0173 (17)	0.0220 (18)	−0.0003 (13)	−0.0025 (13)	0.0011 (13)
C13	0.028 (3)	0.033 (3)	0.033 (3)	−0.017 (2)	0.000 (2)	−0.002 (2)
O14	0.0180 (16)	0.0259 (18)	0.0276 (19)	0.0012 (14)	0.0010 (14)	0.0006 (14)
C14	0.036 (3)	0.025 (3)	0.026 (3)	−0.007 (2)	−0.001 (2)	0.004 (2)
O15	0.0272 (19)	0.032 (2)	0.047 (2)	−0.0033 (16)	0.0071 (17)	0.0059 (17)
C15	0.027 (3)	0.022 (3)	0.014 (2)	−0.005 (2)	0.0018 (19)	−0.0044 (18)
O16	0.0135 (16)	0.0298 (19)	0.0286 (19)	−0.0016 (14)	−0.0040 (13)	0.0046 (15)
C16	0.029 (3)	0.022 (3)	0.020 (3)	0.000 (2)	0.004 (2)	−0.002 (2)
O17	0.031 (2)	0.042 (2)	0.055 (3)	0.0078 (18)	−0.0014 (18)	0.016 (2)
C17	0.035 (3)	0.020 (3)	0.028 (3)	0.000 (2)	0.003 (2)	0.002 (2)
O18	0.062 (3)	0.053 (3)	0.045 (3)	−0.025 (2)	0.017 (2)	0.001 (2)
C18	0.039 (3)	0.028 (3)	0.026 (3)	0.006 (2)	0.002 (2)	0.005 (2)
O19	0.070 (3)	0.099 (4)	0.048 (3)	−0.003 (3)	0.005 (3)	0.000 (3)
C19	0.029 (3)	0.032 (3)	0.036 (3)	0.003 (2)	−0.006 (2)	0.004 (2)
C20	0.025 (3)	0.029 (3)	0.029 (3)	−0.002 (2)	−0.003 (2)	0.003 (2)
C21	0.023 (3)	0.027 (3)	0.023 (3)	0.001 (2)	0.001 (2)	−0.010 (2)
C22A	0.036 (4)	0.053 (7)	0.022 (4)	−0.013 (4)	0.001 (3)	−0.001 (4)
F22A	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
F22B	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
F22C	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
C22B	0.036 (4)	0.053 (7)	0.022 (4)	−0.013 (4)	0.001 (3)	−0.001 (4)
F22D	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
F22E	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
F22F	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
C22C	0.036 (4)	0.053 (7)	0.022 (4)	−0.013 (4)	0.001 (3)	−0.001 (4)
F22G	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
F22H	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
F22I	0.032 (2)	0.0412 (19)	0.0376 (16)	−0.0150 (16)	−0.0043 (14)	−0.0077 (14)
C23	0.022 (2)	0.030 (3)	0.022 (3)	−0.001 (2)	0.0013 (19)	0.006 (2)
C24A	0.041 (4)	0.022 (3)	0.033 (3)	−0.007 (3)	−0.004 (3)	0.005 (2)
F24A	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
F24B	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
F24C	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
C24B	0.041 (4)	0.022 (3)	0.033 (3)	−0.007 (3)	−0.004 (3)	0.005 (2)
F24D	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
F24E	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
F24F	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
C24C	0.041 (4)	0.022 (3)	0.033 (3)	−0.007 (3)	−0.004 (3)	0.005 (2)
F24G	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
F24H	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
F24I	0.070 (3)	0.041 (3)	0.0316 (17)	−0.006 (2)	−0.017 (2)	0.0068 (16)
C25	0.025 (3)	0.032 (3)	0.017 (3)	−0.002 (2)	−0.0014 (19)	−0.001 (2)
C26A	0.031 (3)	0.038 (3)	0.038 (4)	−0.007 (3)	0.012 (3)	−0.006 (3)
F26A	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
F26B	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
F26C	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
C26B	0.031 (3)	0.038 (3)	0.038 (4)	−0.007 (3)	0.012 (3)	−0.006 (3)
F26D	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
F26E	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
F26F	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
C26C	0.031 (3)	0.038 (3)	0.038 (4)	−0.007 (3)	0.012 (3)	−0.006 (3)
F26G	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
F26H	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
F26I	0.0302 (18)	0.053 (2)	0.051 (3)	−0.0066 (14)	0.018 (2)	−0.0130 (17)
C27	0.020 (2)	0.028 (3)	0.013 (2)	−0.004 (2)	0.0012 (18)	0.0010 (19)
C28A	0.020 (2)	0.024 (3)	0.038 (3)	−0.001 (2)	0.002 (2)	−0.003 (2)
F28A	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
F28B	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
F28C	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
C28B	0.020 (2)	0.024 (3)	0.038 (3)	−0.001 (2)	0.002 (2)	−0.003 (2)
F28D	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
F28E	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
F28F	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
C28C	0.020 (2)	0.024 (3)	0.038 (3)	−0.001 (2)	0.002 (2)	−0.003 (2)
F28G	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
F28H	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
F28I	0.0224 (11)	0.034 (2)	0.061 (3)	−0.0077 (13)	0.0078 (16)	−0.0110 (19)
C29	0.021 (2)	0.023 (3)	0.024 (3)	−0.005 (2)	0.001 (2)	−0.001 (2)
C30A	0.023 (3)	0.039 (4)	0.038 (4)	−0.002 (3)	−0.004 (2)	−0.007 (3)
F30A	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
F30B	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
F30C	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
C30B	0.023 (3)	0.039 (4)	0.038 (4)	−0.002 (3)	−0.004 (2)	−0.007 (3)
F30D	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
F30E	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
F30F	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
C30C	0.023 (3)	0.039 (4)	0.038 (4)	−0.002 (3)	−0.004 (2)	−0.007 (3)
F30G	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
F30H	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
F30I	0.038 (2)	0.060 (3)	0.042 (2)	0.004 (2)	0.0073 (17)	−0.020 (2)
C31	0.019 (2)	0.029 (3)	0.021 (3)	0.000 (2)	0.0000 (19)	0.002 (2)
C32A	0.053 (4)	0.018 (3)	0.026 (3)	−0.001 (2)	−0.004 (2)	−0.002 (2)
F32A	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
F32B	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
F32C	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
C32B	0.053 (4)	0.018 (3)	0.026 (3)	−0.001 (2)	−0.004 (2)	−0.002 (2)
F32D	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
F32E	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
F32F	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
C32C	0.053 (4)	0.018 (3)	0.026 (3)	−0.001 (2)	−0.004 (2)	−0.002 (2)
F32I	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
F32H	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
F32G	0.060 (3)	0.0399 (19)	0.0280 (14)	0.005 (2)	0.0100 (18)	−0.0003 (14)
C33	0.023 (3)	0.028 (3)	0.026 (3)	−0.003 (2)	0.000 (2)	−0.007 (2)
C34A	0.023 (3)	0.045 (3)	0.032 (3)	−0.007 (2)	0.009 (2)	−0.009 (3)
F34A	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
F34B	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
F34C	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
C34B	0.023 (3)	0.045 (3)	0.032 (3)	−0.007 (2)	0.009 (2)	−0.009 (3)
F34D	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
F34E	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
F34F	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
C34C	0.023 (3)	0.045 (3)	0.032 (3)	−0.007 (2)	0.009 (2)	−0.009 (3)
F34G	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
F34H	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
F34I	0.0219 (12)	0.033 (2)	0.056 (2)	0.0026 (13)	0.0044 (13)	−0.0126 (15)
C35	0.023 (3)	0.044 (3)	0.027 (3)	−0.002 (2)	0.000 (2)	0.002 (2)
C36A	0.018 (3)	0.040 (5)	0.051 (5)	0.009 (3)	−0.011 (3)	−0.005 (4)
F36A	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
F36B	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
F36C	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
C36B	0.018 (3)	0.040 (5)	0.051 (5)	0.009 (3)	−0.011 (3)	−0.005 (4)
F36D	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
F36E	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
F36F	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
C36C	0.018 (3)	0.040 (5)	0.051 (5)	0.009 (3)	−0.011 (3)	−0.005 (4)
F36G	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
F36H	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
F36I	0.021 (2)	0.083 (3)	0.051 (3)	−0.0043 (17)	0.0053 (18)	0.006 (2)
C37	0.028 (3)	0.065 (4)	0.044 (4)	−0.001 (3)	0.008 (3)	0.009 (3)
C38A	0.025 (4)	0.113 (7)	0.054 (5)	−0.006 (4)	0.005 (3)	0.041 (5)
F38A	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
F38B	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
F38C	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
C38B	0.025 (4)	0.113 (7)	0.054 (5)	−0.006 (4)	0.005 (3)	0.041 (5)
F38D	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
F38E	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
F38F	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
C38C	0.025 (4)	0.113 (7)	0.054 (5)	−0.006 (4)	0.005 (3)	0.041 (5)
F38G	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
F38H	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
F38I	0.057 (2)	0.079 (3)	0.064 (3)	−0.0312 (19)	−0.0045 (18)	0.024 (2)
O1A	0.0178 (16)	0.0170 (16)	0.0178 (17)	−0.0010 (12)	0.0000 (12)	0.0023 (12)
O1B	0.0148 (15)	0.0147 (16)	0.0215 (18)	−0.0007 (12)	−0.0013 (12)	−0.0017 (12)

Geometric parameters (Å, º)

Fe1—O1A	1.837 (3)	C22C—F22G	1.325 (10)
Fe1—O6	2.031 (3)	C22C—F22I	1.328 (10)
Fe1—O4	2.062 (3)	C22C—F22H	1.332 (10)
Fe1—O2	2.068 (3)	C23—C24B	1.535 (7)
Fe1—N1	2.107 (4)	C23—C24C	1.535 (7)
Fe1—N2	2.148 (4)	C23—C24A	1.535 (7)
Fe1—Fe4	3.3059 (11)	C24A—F24B	1.327 (9)
Fe1—Fe3	3.4738 (11)	C24A—F24A	1.332 (9)
N1—C1	1.351 (6)	C24A—F24C	1.332 (9)
N1—C5	1.353 (6)	C24B—F24E	1.326 (8)
C1—C2	1.379 (7)	C24B—F24D	1.329 (9)
C1—H1	0.9500	C24B—F24F	1.333 (9)
Fe2—O1B	1.840 (3)	C24C—F24G	1.327 (9)
Fe2—O8	2.030 (3)	C24C—F24H	1.328 (8)
Fe2—O10	2.042 (3)	C24C—F24I	1.333 (9)
Fe2—O12	2.052 (3)	C25—C26C	1.523 (7)
Fe2—N3	2.097 (4)	C25—C26B	1.523 (7)
Fe2—N4	2.117 (4)	C25—C26A	1.523 (7)
Fe2—Fe3	3.3128 (11)	C26A—F26A	1.332 (9)
Fe2—Fe4	3.4502 (11)	C26A—F26C	1.335 (9)
O2—C21	1.252 (6)	C26A—F26B	1.342 (9)
N2—C10	1.335 (7)	C26B—F26F	1.325 (8)
N2—C6	1.356 (7)	C26B—F26D	1.327 (8)
C2—C3	1.367 (8)	C26B—F26E	1.342 (8)
C2—H2	0.9500	C26C—F26I	1.320 (9)
Fe3—O1B	1.916 (3)	C26C—F26G	1.323 (9)
Fe3—O1A	1.960 (3)	C26C—F26H	1.330 (9)
Fe3—O14	2.002 (3)	C27—C28B	1.537 (6)
Fe3—O3	2.029 (3)	C27—C28A	1.537 (6)
Fe3—O13	2.049 (3)	C27—C28C	1.537 (6)
Fe3—O9	2.102 (3)	C28A—F28C	1.323 (9)
Fe3—Fe4	2.8934 (11)	C28A—F28B	1.326 (9)
O3—C21	1.247 (6)	C28A—F28A	1.332 (9)
N3—C15	1.340 (6)	C28B—F28E	1.321 (7)
N3—C11	1.342 (6)	C28B—F28F	1.325 (8)
C3—C4	1.375 (9)	C28B—F28D	1.339 (8)
C3—H3	0.9500	C28C—F28H	1.327 (9)
Fe4—O1A	1.922 (3)	C28C—F28I	1.333 (9)
Fe4—O1B	1.953 (3)	C28C—F28G	1.335 (9)
Fe4—O16	1.974 (3)	C29—C30A	1.540 (7)
Fe4—O11	2.032 (3)	C29—C30B	1.540 (7)
Fe4—O5	2.046 (3)	C29—C30C	1.540 (7)
Fe4—O7	2.121 (3)	C30A—F30A	1.315 (9)
O4—C23	1.245 (6)	C30A—F30B	1.318 (9)
N4—C20	1.335 (6)	C30A—F30C	1.325 (9)
N4—C16	1.342 (6)	C30B—F30E	1.328 (9)
C4—C5	1.388 (8)	C30B—F30D	1.330 (9)
C4—H4	0.9500	C30B—F30F	1.335 (9)
O5—C23	1.237 (6)	C30C—F30H	1.324 (8)
C5—C6	1.478 (8)	C30C—F30I	1.336 (8)
O6—C25	1.253 (6)	C30C—F30G	1.336 (8)
C6—C7	1.378 (7)	C31—C32B	1.537 (12)
O7—C25	1.243 (6)	C31—C32A	1.537 (12)
C7—C8	1.379 (9)	C31—C32C	1.560 (14)
C7—H7	0.9500	C32A—F32A	1.327 (9)
O8—C27	1.240 (6)	C32A—F32C	1.328 (10)
C8—C9	1.358 (10)	C32A—F32B	1.330 (9)
C8—H8	0.9500	C32B—F32D	1.324 (9)
O9—C27	1.243 (5)	C32B—F32E	1.327 (9)
C9—C10	1.394 (8)	C32B—F32F	1.329 (9)
C9—H9	0.9500	C32C—F32I	1.324 (9)
O10—C29	1.243 (6)	C32C—F32G	1.330 (9)
C10—H10	0.9500	C32C—F32H	1.331 (9)
O11—C29	1.254 (6)	C33—C34A	1.540 (7)
C11—C12	1.371 (7)	C33—C34B	1.540 (7)
C11—H11	0.9500	C33—C34C	1.541 (7)
O12—C31	1.244 (6)	C34A—F34A	1.324 (9)
C12—C13	1.372 (7)	C34A—F34B	1.324 (9)
C12—H12	0.9500	C34A—F34C	1.327 (9)
O13—C31	1.239 (6)	C34B—F34E	1.328 (8)
C13—C14	1.377 (7)	C34B—F34D	1.329 (8)
C13—H13	0.9500	C34B—F34F	1.332 (8)
O14—C33	1.275 (6)	C34C—F34I	1.342 (10)
C14—C15	1.383 (7)	C34C—F34G	1.344 (9)
C14—H14	0.9500	C34C—F34H	1.344 (9)
O15—C33	1.212 (6)	C35—C36C	1.548 (7)
C15—C16	1.485 (7)	C35—C36B	1.549 (7)
O16—C35	1.282 (6)	C35—C36A	1.549 (7)
C16—C17	1.381 (7)	C36A—F36C	1.343 (9)
O17—C35	1.196 (6)	C36A—F36B	1.347 (9)
C17—C18	1.377 (7)	C36A—F36A	1.356 (9)
C17—H17	0.9500	C36B—F36F	1.322 (8)
O18—C37	1.273 (7)	C36B—F36D	1.340 (9)
O18—H18A	0.8400	C36B—F36E	1.352 (9)
C18—C19	1.365 (7)	C36C—F36I	1.301 (9)
C18—H18	0.9500	C36C—F36H	1.317 (9)
O19—C37	1.180 (8)	C36C—F36G	1.328 (9)
C19—C20	1.381 (7)	C37—C38B	1.542 (9)
C19—H19	0.9500	C37—C38C	1.542 (9)
C20—H20	0.9500	C37—C38A	1.543 (9)
C21—C22C	1.537 (7)	C38A—F38C	1.354 (9)
C21—C22B	1.537 (7)	C38A—F38A	1.354 (9)
C21—C22A	1.537 (7)	C38A—F38B	1.354 (9)
C22A—F22A	1.333 (9)	C38B—F38E	1.317 (9)
C22A—F22C	1.334 (9)	C38B—F38D	1.320 (8)
C22A—F22B	1.336 (9)	C38B—F38F	1.323 (8)
C22B—F22F	1.327 (8)	C38C—F38I	1.319 (9)
C22B—F22D	1.332 (8)	C38C—F38G	1.319 (10)
C22B—F22E	1.333 (8)	C38C—F38H	1.320 (10)
O1A—Fe1—O6	96.68 (13)	F24D—C24B—C23	112.3 (8)
O1A—Fe1—O4	97.74 (13)	F24F—C24B—C23	110.2 (8)
O6—Fe1—O4	87.05 (14)	F24G—C24C—F24H	106.1 (7)
O1A—Fe1—O2	94.88 (13)	F24G—C24C—F24I	106.5 (8)
O6—Fe1—O2	88.43 (14)	F24H—C24C—F24I	106.2 (7)
O4—Fe1—O2	167.01 (13)	F24G—C24C—C23	111.8 (7)
O1A—Fe1—N1	95.15 (15)	F24H—C24C—C23	115.9 (9)
O6—Fe1—N1	168.13 (15)	F24I—C24C—C23	109.7 (7)
O4—Fe1—N1	92.43 (15)	O7—C25—O6	129.1 (4)
O2—Fe1—N1	89.50 (15)	O7—C25—C26C	115.9 (8)
O1A—Fe1—N2	170.59 (16)	O6—C25—C26C	114.9 (8)
O6—Fe1—N2	92.27 (16)	O7—C25—C26B	115.5 (6)
O4—Fe1—N2	85.59 (15)	O6—C25—C26B	115.1 (6)
O2—Fe1—N2	82.43 (14)	O7—C25—C26A	116.8 (7)
N1—Fe1—N2	75.86 (17)	O6—C25—C26A	113.8 (7)
C1—N1—C5	118.4 (5)	F26A—C26A—F26C	107.1 (8)
C1—N1—Fe1	123.2 (3)	F26A—C26A—F26B	106.5 (8)
C5—N1—Fe1	118.3 (4)	F26C—C26A—F26B	105.4 (8)
N1—C1—C2	122.6 (5)	F26A—C26A—C25	112.7 (13)
N1—C1—H1	118.7	F26C—C26A—C25	113.4 (12)
C2—C1—H1	118.7	F26B—C26A—C25	111.2 (11)
O1B—Fe2—O8	95.55 (13)	F26F—C26B—F26D	107.5 (7)
O1B—Fe2—O10	96.06 (13)	F26F—C26B—F26E	107.6 (7)
O8—Fe2—O10	87.99 (13)	F26D—C26B—F26E	105.7 (7)
O1B—Fe2—O12	96.35 (13)	F26F—C26B—C25	114.6 (9)
O8—Fe2—O12	88.11 (13)	F26D—C26B—C25	115.5 (9)
O10—Fe2—O12	167.30 (13)	F26E—C26B—C25	105.2 (8)
O1B—Fe2—N3	95.95 (14)	F26I—C26C—F26G	108.1 (9)
O8—Fe2—N3	168.50 (14)	F26I—C26C—F26H	107.8 (9)
O10—Fe2—N3	90.54 (14)	F26G—C26C—F26H	108.1 (9)
O12—Fe2—N3	90.89 (14)	F26I—C26C—C25	109.4 (12)
O1B—Fe2—N4	173.06 (14)	F26G—C26C—C25	110.1 (14)
O8—Fe2—N4	91.38 (14)	F26H—C26C—C25	113.2 (13)
O10—Fe2—N4	84.58 (14)	O8—C27—O9	129.4 (4)
O12—Fe2—N4	83.44 (14)	O8—C27—C28B	115.5 (5)
N3—Fe2—N4	77.12 (15)	O9—C27—C28B	115.1 (5)
C21—O2—Fe1	126.3 (3)	O8—C27—C28A	116.8 (6)
C10—N2—C6	119.9 (5)	O9—C27—C28A	113.7 (6)
C10—N2—Fe1	124.1 (4)	O8—C27—C28C	115.0 (6)
C6—N2—Fe1	115.8 (3)	O9—C27—C28C	115.6 (6)
C3—C2—C1	118.7 (5)	F28C—C28A—F28B	108.3 (8)
C3—C2—H2	120.6	F28C—C28A—F28A	107.4 (8)
C1—C2—H2	120.6	F28B—C28A—F28A	106.7 (8)
O1B—Fe3—O1A	83.39 (13)	F28C—C28A—C27	106.6 (9)
O1B—Fe3—O14	100.94 (13)	F28B—C28A—C27	114.3 (10)
O1A—Fe3—O14	92.99 (13)	F28A—C28A—C27	113.3 (9)
O1B—Fe3—O3	166.56 (12)	F28E—C28B—F28F	109.3 (6)
O1A—Fe3—O3	90.39 (13)	F28E—C28B—F28D	107.3 (6)
O14—Fe3—O3	91.25 (13)	F28F—C28B—F28D	107.3 (6)
O1B—Fe3—O13	98.07 (13)	F28E—C28B—C27	112.6 (7)
O1A—Fe3—O13	178.46 (13)	F28F—C28B—C27	111.6 (6)
O14—Fe3—O13	86.24 (13)	F28D—C28B—C27	108.6 (6)
O3—Fe3—O13	88.29 (13)	F28H—C28C—F28I	107.9 (8)
O1B—Fe3—O9	88.14 (12)	F28H—C28C—F28G	107.0 (8)
O1A—Fe3—O9	94.69 (13)	F28I—C28C—F28G	106.3 (8)
O14—Fe3—O9	168.73 (13)	F28H—C28C—C27	110.4 (11)
O3—Fe3—O9	80.48 (12)	F28I—C28C—C27	114.8 (10)
O13—Fe3—O9	85.88 (13)	F28G—C28C—C27	110.2 (10)
C21—O3—Fe3	123.1 (3)	O10—C29—O11	129.0 (4)
C15—N3—C11	119.6 (4)	O10—C29—C30A	117.0 (6)
C15—N3—Fe2	116.9 (3)	O11—C29—C30A	114.0 (6)
C11—N3—Fe2	123.5 (3)	O10—C29—C30B	118.6 (7)
C2—C3—C4	119.6 (6)	O11—C29—C30B	112.3 (7)
C2—C3—H3	120.2	O10—C29—C30C	111.7 (5)
C4—C3—H3	120.2	O11—C29—C30C	119.2 (5)
O1A—Fe4—O1B	83.44 (13)	F30A—C30A—F30B	109.8 (8)
O1A—Fe4—O16	99.41 (13)	F30A—C30A—F30C	108.9 (8)
O1B—Fe4—O16	93.24 (13)	F30B—C30A—F30C	107.9 (8)
O1A—Fe4—O11	166.84 (13)	F30A—C30A—C29	111.1 (9)
O1B—Fe4—O11	92.20 (13)	F30B—C30A—C29	113.6 (8)
O16—Fe4—O11	93.21 (13)	F30C—C30A—C29	105.2 (8)
O1A—Fe4—O5	97.02 (13)	F30E—C30B—F30D	107.0 (8)
O1B—Fe4—O5	178.53 (13)	F30E—C30B—F30F	107.3 (9)
O16—Fe4—O5	88.06 (13)	F30D—C30B—F30F	106.4 (8)
O11—Fe4—O5	87.04 (13)	F30E—C30B—C29	110.9 (10)
O1A—Fe4—O7	88.10 (12)	F30D—C30B—C29	113.4 (10)
O1B—Fe4—O7	95.51 (13)	F30F—C30B—C29	111.5 (11)
O16—Fe4—O7	169.07 (13)	F30H—C30C—F30I	107.7 (7)
O11—Fe4—O7	79.94 (13)	F30H—C30C—F30G	106.1 (7)
O5—Fe4—O7	83.12 (13)	F30I—C30C—F30G	105.4 (7)
C23—O4—Fe1	126.0 (3)	F30H—C30C—C29	109.6 (7)
C20—N4—C16	119.2 (4)	F30I—C30C—C29	112.8 (7)
C20—N4—Fe2	125.2 (3)	F30G—C30C—C29	114.8 (7)
C16—N4—Fe2	115.6 (3)	O13—C31—O12	129.7 (4)
C3—C4—C5	119.6 (5)	O13—C31—C32B	117.3 (6)
C3—C4—H4	120.2	O12—C31—C32B	112.9 (6)
C5—C4—H4	120.2	O13—C31—C32A	112.5 (7)
C23—O5—Fe4	131.3 (3)	O12—C31—C32A	117.8 (7)
N1—C5—C4	121.1 (5)	O13—C31—C32C	114.7 (5)
N1—C5—C6	114.0 (5)	O12—C31—C32C	115.6 (5)
C4—C5—C6	124.9 (5)	F32A—C32A—F32C	108.1 (9)
C25—O6—Fe1	128.8 (3)	F32A—C32A—F32B	107.0 (9)
N2—C6—C7	121.1 (6)	F32C—C32A—F32B	107.2 (9)
N2—C6—C5	115.6 (4)	F32A—C32A—C31	114.8 (13)
C7—C6—C5	123.2 (6)	F32C—C32A—C31	107.3 (12)
C25—O7—Fe4	128.1 (3)	F32B—C32A—C31	112.1 (12)
C6—C7—C8	118.7 (7)	F32D—C32B—F32E	107.9 (9)
C6—C7—H7	120.7	F32D—C32B—F32F	107.7 (9)
C8—C7—H7	120.7	F32E—C32B—F32F	106.4 (8)
C27—O8—Fe2	128.4 (3)	F32D—C32B—C31	109.5 (9)
C9—C8—C7	120.3 (6)	F32E—C32B—C31	111.6 (9)
C9—C8—H8	119.9	F32F—C32B—C31	113.6 (9)
C7—C8—H8	119.9	F32I—C32C—F32G	107.3 (8)
C27—O9—Fe3	130.4 (3)	F32I—C32C—F32H	108.0 (8)
C8—C9—C10	119.2 (6)	F32G—C32C—F32H	107.3 (8)
C8—C9—H9	120.4	F32I—C32C—C31	114.1 (8)
C10—C9—H9	120.4	F32G—C32C—C31	110.5 (8)
C29—O10—Fe2	127.9 (3)	F32H—C32C—C31	109.4 (8)
N2—C10—C9	120.8 (6)	O15—C33—O14	127.9 (5)
N2—C10—H10	119.6	O15—C33—C34A	117.8 (6)
C9—C10—H10	119.6	O14—C33—C34A	114.1 (6)
C29—O11—Fe4	124.8 (3)	O15—C33—C34B	117.2 (6)
N3—C11—C12	122.2 (5)	O14—C33—C34B	114.9 (6)
N3—C11—H11	118.9	O15—C33—C34C	122.2 (8)
C12—C11—H11	118.9	O14—C33—C34C	109.9 (8)
C31—O12—Fe2	129.1 (3)	F34A—C34A—F34B	108.3 (8)
C11—C12—C13	118.6 (5)	F34A—C34A—F34C	108.4 (8)
C11—C12—H12	120.7	F34B—C34A—F34C	108.0 (8)
C13—C12—H12	120.7	F34A—C34A—C33	104.2 (9)
C31—O13—Fe3	129.1 (3)	F34B—C34A—C33	113.8 (13)
C12—C13—C14	119.5 (5)	F34C—C34A—C33	113.9 (9)
C12—C13—H13	120.2	F34E—C34B—F34D	108.2 (7)
C14—C13—H13	120.2	F34E—C34B—F34F	108.8 (7)
C33—O14—Fe3	128.0 (3)	F34D—C34B—F34F	106.2 (7)
C13—C14—C15	119.5 (5)	F34E—C34B—C33	109.2 (8)
C13—C14—H14	120.2	F34D—C34B—C33	112.1 (7)
C15—C14—H14	120.2	F34F—C34B—C33	112.2 (7)
N3—C15—C14	120.6 (4)	F34I—C34C—F34G	104.8 (9)
N3—C15—C16	114.6 (4)	F34I—C34C—F34H	105.6 (9)
C14—C15—C16	124.8 (4)	F34G—C34C—F34H	104.7 (9)
C35—O16—Fe4	129.5 (3)	F34I—C34C—C33	108.3 (15)
N4—C16—C17	121.2 (5)	F34G—C34C—C33	115.1 (14)
N4—C16—C15	115.7 (4)	F34H—C34C—C33	117.3 (18)
C17—C16—C15	123.0 (4)	O17—C35—O16	129.7 (5)
C18—C17—C16	119.2 (5)	O17—C35—C36C	112.4 (6)
C18—C17—H17	120.4	O16—C35—C36C	117.8 (6)
C16—C17—H17	120.4	O17—C35—C36B	118.0 (6)
C37—O18—H18A	109.5	O16—C35—C36B	112.0 (6)
C19—C18—C17	119.4 (5)	O17—C35—C36A	125.7 (7)
C19—C18—H18	120.3	O16—C35—C36A	104.5 (7)
C17—C18—H18	120.3	F36C—C36A—F36B	105.9 (8)
C18—C19—C20	118.9 (5)	F36C—C36A—F36A	103.2 (8)
C18—C19—H19	120.6	F36B—C36A—F36A	102.8 (8)
C20—C19—H19	120.6	F36C—C36A—C35	113.4 (11)
N4—C20—C19	122.0 (5)	F36B—C36A—C35	111.2 (10)
N4—C20—H20	119.0	F36A—C36A—C35	119.0 (11)
C19—C20—H20	119.0	F36F—C36B—F36D	109.1 (7)
O3—C21—O2	129.0 (4)	F36F—C36B—F36E	105.2 (7)
O3—C21—C22C	120.6 (7)	F36D—C36B—F36E	103.7 (7)
O2—C21—C22C	109.4 (7)	F36F—C36B—C35	115.4 (7)
O3—C21—C22B	114.0 (5)	F36D—C36B—C35	113.1 (7)
O2—C21—C22B	116.9 (5)	F36E—C36B—C35	109.3 (7)
O3—C21—C22A	110.9 (6)	F36I—C36C—F36H	111.4 (8)
O2—C21—C22A	119.6 (6)	F36I—C36C—F36G	111.3 (8)
F22A—C22A—F22C	107.5 (8)	F36H—C36C—F36G	106.7 (7)
F22A—C22A—F22B	105.6 (8)	F36I—C36C—C35	107.9 (8)
F22C—C22A—F22B	106.6 (8)	F36H—C36C—C35	109.9 (8)
F22A—C22A—C21	113.0 (8)	F36G—C36C—C35	109.6 (8)
F22C—C22A—C21	111.6 (9)	O19—C37—O18	130.1 (6)
F22B—C22A—C21	112.1 (9)	O19—C37—C38B	120.9 (7)
F22F—C22B—F22D	107.7 (7)	O18—C37—C38B	109.0 (7)
F22F—C22B—F22E	106.4 (7)	O19—C37—C38C	110.7 (9)
F22D—C22B—F22E	108.1 (7)	O18—C37—C38C	118.9 (9)
F22F—C22B—C21	111.8 (9)	O19—C37—C38A	122.7 (8)
F22D—C22B—C21	112.1 (7)	O18—C37—C38A	107.1 (8)
F22E—C22B—C21	110.5 (8)	F38C—C38A—F38A	104.9 (8)
F22G—C22C—F22I	105.6 (14)	F38C—C38A—F38B	103.5 (8)
F22G—C22C—F22H	108.9 (13)	F38A—C38A—F38B	103.5 (8)
F22I—C22C—F22H	112.2 (15)	F38C—C38A—C37	107.7 (13)
F22G—C22C—C21	116.9 (11)	F38A—C38A—C37	117.3 (11)
F22I—C22C—C21	105.8 (14)	F38B—C38A—C37	118.4 (12)
F22H—C22C—C21	107.4 (11)	F38E—C38B—F38D	108.8 (8)
O5—C23—O4	129.3 (5)	F38E—C38B—F38F	110.8 (8)
O5—C23—C24B	114.9 (6)	F38D—C38B—F38F	110.6 (7)
O4—C23—C24B	115.8 (6)	F38E—C38B—C37	112.0 (8)
O5—C23—C24C	113.7 (6)	F38D—C38B—C37	109.3 (9)
O4—C23—C24C	116.9 (6)	F38F—C38B—C37	105.3 (9)
O5—C23—C24A	115.3 (6)	F38I—C38C—F38G	108.8 (10)
O4—C23—C24A	115.4 (6)	F38I—C38C—F38H	108.2 (10)
F24B—C24A—F24A	107.4 (8)	F38G—C38C—F38H	109.1 (10)
F24B—C24A—F24C	106.8 (8)	F38I—C38C—C37	125.3 (18)
F24A—C24A—F24C	106.7 (8)	F38G—C38C—C37	105.1 (14)
F24B—C24A—C23	107.3 (9)	F38H—C38C—C37	99.3 (14)
F24A—C24A—C23	113.8 (10)	Fe1—O1A—Fe4	123.17 (16)
F24C—C24A—C23	114.4 (9)	Fe1—O1A—Fe3	132.35 (17)
F24E—C24B—F24D	108.2 (7)	Fe4—O1A—Fe3	96.36 (13)
F24E—C24B—F24F	108.1 (8)	Fe2—O1B—Fe3	123.74 (16)
F24D—C24B—F24F	107.0 (8)	Fe2—O1B—Fe4	130.90 (16)
F24E—C24B—C23	110.9 (9)	Fe3—O1B—Fe4	96.80 (13)
O1A—Fe1—N1—C1	−4.5 (4)	Fe1—O6—C25—O7	−1.8 (8)
O4—Fe1—N1—C1	93.5 (4)	Fe1—O6—C25—C26C	−179.9 (8)
O2—Fe1—N1—C1	−99.4 (4)	Fe1—O6—C25—C26B	171.7 (6)
N2—Fe1—N1—C1	178.3 (4)	Fe1—O6—C25—C26A	171.8 (6)
O1A—Fe1—N1—C5	172.2 (4)	O7—C25—C26A—F26A	−134.5 (9)
O6—Fe1—N1—C5	−2.6 (10)	O6—C25—C26A—F26A	51.1 (11)
O4—Fe1—N1—C5	−89.8 (4)	O7—C25—C26A—F26C	−12.6 (13)
O2—Fe1—N1—C5	77.4 (4)	O6—C25—C26A—F26C	173.0 (9)
N2—Fe1—N1—C5	−5.0 (4)	O7—C25—C26A—F26B	106.0 (10)
C5—N1—C1—C2	−0.4 (8)	O6—C25—C26A—F26B	−68.4 (11)
Fe1—N1—C1—C2	176.4 (4)	O7—C25—C26B—F26F	−30.1 (11)
O1A—Fe1—O2—C21	−27.5 (4)	O6—C25—C26B—F26F	155.5 (7)
O6—Fe1—O2—C21	−124.1 (4)	O7—C25—C26B—F26D	−155.9 (7)
O4—Fe1—O2—C21	166.3 (5)	O6—C25—C26B—F26D	29.7 (10)
N1—Fe1—O2—C21	67.6 (4)	O7—C25—C26B—F26E	87.9 (8)
N2—Fe1—O2—C21	143.4 (4)	O6—C25—C26B—F26E	−86.5 (8)
O6—Fe1—N2—C10	0.6 (4)	O7—C25—C26C—F26I	−37.9 (14)
O4—Fe1—N2—C10	−86.3 (4)	O6—C25—C26C—F26I	140.5 (9)
O2—Fe1—N2—C10	88.7 (4)	O7—C25—C26C—F26G	−156.6 (10)
N1—Fe1—N2—C10	−179.9 (5)	O6—C25—C26C—F26G	21.8 (12)
O6—Fe1—N2—C6	−174.7 (4)	O7—C25—C26C—F26H	82.3 (12)
O4—Fe1—N2—C6	98.5 (4)	O6—C25—C26C—F26H	−99.3 (11)
O2—Fe1—N2—C6	−86.6 (4)	Fe2—O8—C27—O9	15.0 (7)
N1—Fe1—N2—C6	4.9 (4)	Fe2—O8—C27—C28B	−166.2 (4)
N1—C1—C2—C3	0.8 (9)	Fe2—O8—C27—C28A	−168.3 (6)
O1B—Fe3—O3—C21	9.1 (8)	Fe2—O8—C27—C28C	−164.4 (6)
O1A—Fe3—O3—C21	−53.1 (4)	Fe3—O9—C27—O8	2.6 (7)
O14—Fe3—O3—C21	−146.0 (4)	Fe3—O9—C27—C28B	−176.1 (4)
O13—Fe3—O3—C21	127.8 (4)	Fe3—O9—C27—C28A	−174.2 (6)
O9—Fe3—O3—C21	41.6 (4)	Fe3—O9—C27—C28C	−177.9 (6)
O1B—Fe2—N3—C15	−178.8 (3)	O8—C27—C28A—F28C	−91.8 (9)
O8—Fe2—N3—C15	2.5 (9)	O9—C27—C28A—F28C	85.4 (9)
O10—Fe2—N3—C15	85.0 (3)	O8—C27—C28A—F28B	27.7 (12)
O12—Fe2—N3—C15	−82.4 (3)	O9—C27—C28A—F28B	−155.0 (8)
N4—Fe2—N3—C15	0.7 (3)	O8—C27—C28A—F28A	150.2 (8)
O1B—Fe2—N3—C11	0.1 (4)	O9—C27—C28A—F28A	−32.5 (11)
O8—Fe2—N3—C11	−178.6 (6)	C28B—C27—C28A—F28A	97 (18)
O10—Fe2—N3—C11	−96.1 (4)	C28C—C27—C28A—F28A	88 (11)
O12—Fe2—N3—C11	96.5 (4)	O8—C27—C28B—F28E	0.1 (9)
N4—Fe2—N3—C11	179.6 (4)	O9—C27—C28B—F28E	179.1 (6)
C1—C2—C3—C4	−0.7 (9)	O8—C27—C28B—F28F	−123.2 (7)
O1A—Fe1—O4—C23	−35.6 (4)	O9—C27—C28B—F28F	55.7 (8)
O6—Fe1—O4—C23	60.8 (4)	O8—C27—C28B—F28D	118.8 (7)
O2—Fe1—O4—C23	130.5 (6)	O9—C27—C28B—F28D	−62.3 (8)
N1—Fe1—O4—C23	−131.1 (4)	C28A—C27—C28B—F28D	−114 (18)
N2—Fe1—O4—C23	153.3 (4)	C28C—C27—C28B—F28D	45 (25)
O8—Fe2—N4—C20	1.4 (4)	O9—C27—C28C—F28H	150.1 (8)
O10—Fe2—N4—C20	89.3 (4)	O8—C27—C28C—F28I	−152.5 (9)
O12—Fe2—N4—C20	−86.5 (4)	O8—C27—C28C—F28G	87.6 (10)
N3—Fe2—N4—C20	−178.9 (4)	Fe2—O10—C29—O11	8.0 (7)
O8—Fe2—N4—C16	−179.4 (3)	Fe2—O10—C29—C30A	−174.7 (5)
O10—Fe2—N4—C16	−91.6 (3)	Fe2—O10—C29—C30B	−173.7 (6)
O12—Fe2—N4—C16	92.7 (3)	Fe2—O10—C29—C30C	−170.1 (4)
N3—Fe2—N4—C16	0.2 (3)	Fe4—O11—C29—O10	39.1 (7)
C2—C3—C4—C5	0.2 (9)	Fe4—O11—C29—C30A	−138.3 (6)
O1A—Fe4—O5—C23	−8.6 (4)	Fe4—O11—C29—C30B	−139.3 (6)
O16—Fe4—O5—C23	90.6 (4)	Fe4—O11—C29—C30C	−142.9 (5)
O11—Fe4—O5—C23	−176.0 (4)	O10—C29—C30A—F30A	−44.0 (11)
O7—Fe4—O5—C23	−95.8 (4)	O11—C29—C30A—F30A	133.7 (8)
C1—N1—C5—C4	−0.2 (8)	O10—C29—C30A—F30B	−168.4 (8)
Fe1—N1—C5—C4	−177.1 (4)	O11—C29—C30A—F30B	9.3 (11)
C1—N1—C5—C6	−178.8 (4)	O10—C29—C30A—F30C	73.7 (9)
Fe1—N1—C5—C6	4.3 (6)	O10—C29—C30B—F30E	−127.2 (10)
C3—C4—C5—N1	0.3 (8)	O10—C29—C30B—F30D	−6.8 (13)
C3—C4—C5—C6	178.8 (5)	O11—C29—C30B—F30D	171.7 (9)
O1A—Fe1—O6—C25	10.9 (4)	O10—C29—C30B—F30F	113.2 (10)
O4—Fe1—O6—C25	−86.6 (4)	O11—C29—C30B—F30F	−68.2 (12)
O2—Fe1—O6—C25	105.6 (4)	O10—C29—C30C—F30H	−83.0 (8)
N1—Fe1—O6—C25	−174.4 (7)	O11—C29—C30C—F30H	98.7 (7)
N2—Fe1—O6—C25	−172.0 (4)	O10—C29—C30C—F30I	157.0 (7)
C10—N2—C6—C7	0.9 (8)	O11—C29—C30C—F30I	−21.4 (10)
Fe1—N2—C6—C7	176.3 (4)	O10—C29—C30C—F30G	36.2 (9)
C10—N2—C6—C5	−179.7 (5)	Fe3—O13—C31—O12	15.7 (7)
Fe1—N2—C6—C5	−4.2 (6)	Fe3—O13—C31—C32B	−162.5 (5)
N1—C5—C6—N2	0.1 (7)	Fe3—O13—C31—C32A	−164.5 (7)
C4—C5—C6—N2	−178.5 (5)	Fe3—O13—C31—C32C	−164.1 (5)
N1—C5—C6—C7	179.5 (5)	Fe2—O12—C31—O13	4.5 (8)
C4—C5—C6—C7	0.9 (9)	Fe2—O12—C31—C32B	−177.2 (5)
O1A—Fe4—O7—C25	−44.8 (4)	Fe2—O12—C31—C32A	−175.3 (7)
O1B—Fe4—O7—C25	−128.0 (4)	Fe2—O12—C31—C32C	−175.7 (5)
O16—Fe4—O7—C25	89.0 (8)	O13—C31—C32A—F32A	167.9 (9)
O11—Fe4—O7—C25	140.7 (4)	O12—C31—C32A—F32A	−12.2 (14)
O5—Fe4—O7—C25	52.5 (4)	O13—C31—C32A—F32C	−71.9 (11)
N2—C6—C7—C8	−0.2 (9)	O12—C31—C32A—F32C	108.0 (10)
C5—C6—C7—C8	−179.6 (5)	O13—C31—C32A—F32B	45.5 (12)
O1B—Fe2—O8—C27	6.1 (4)	O12—C31—C32A—F32B	−134.7 (10)
O10—Fe2—O8—C27	102.0 (4)	O13—C31—C32B—F32D	−137.7 (7)
O12—Fe2—O8—C27	−90.1 (4)	O12—C31—C32B—F32D	43.8 (10)
N3—Fe2—O8—C27	−175.2 (6)	O13—C31—C32B—F32E	102.9 (8)
N4—Fe2—O8—C27	−173.4 (4)	O12—C31—C32B—F32E	−75.6 (9)
C6—C7—C8—C9	−1.1 (10)	O13—C31—C32B—F32F	−17.3 (11)
O1B—Fe3—O9—C27	−33.3 (4)	O12—C31—C32B—F32F	164.2 (7)
O1A—Fe3—O9—C27	−116.5 (4)	O13—C31—C32C—F32I	−165.7 (6)
O14—Fe3—O9—C27	110.7 (7)	O12—C31—C32C—F32I	14.5 (9)
O3—Fe3—O9—C27	153.9 (4)	O13—C31—C32C—F32G	−44.7 (9)
O13—Fe3—O9—C27	65.0 (4)	O12—C31—C32C—F32G	135.5 (6)
C7—C8—C9—C10	1.7 (10)	O13—C31—C32C—F32H	73.2 (8)
O1B—Fe2—O10—C29	−27.4 (4)	O12—C31—C32C—F32H	−106.6 (7)
O8—Fe2—O10—C29	−122.8 (4)	Fe3—O14—C33—O15	−2.1 (8)
O12—Fe2—O10—C29	165.1 (5)	Fe3—O14—C33—C34A	172.4 (5)
N3—Fe2—O10—C29	68.7 (4)	Fe3—O14—C33—C34B	175.0 (5)
N4—Fe2—O10—C29	145.7 (4)	Fe3—O14—C33—C34C	179.0 (8)
C6—N2—C10—C9	−0.2 (8)	O15—C33—C34A—F34A	76.2 (9)
Fe1—N2—C10—C9	−175.3 (4)	O14—C33—C34A—F34A	−98.9 (9)
C8—C9—C10—N2	−1.0 (9)	O15—C33—C34A—F34B	−41.5 (12)
O1A—Fe4—O11—C29	22.8 (8)	O14—C33—C34A—F34B	143.4 (8)
O1B—Fe4—O11—C29	−47.5 (4)	O15—C33—C34A—F34C	−165.9 (7)
O16—Fe4—O11—C29	−140.8 (4)	O14—C33—C34A—F34C	19.0 (11)
O5—Fe4—O11—C29	131.3 (4)	O15—C33—C34B—F34E	−25.2 (9)
O7—Fe4—O11—C29	47.7 (4)	O14—C33—C34B—F34E	157.3 (7)
C15—N3—C11—C12	0.8 (7)	O15—C33—C34B—F34D	94.7 (8)
Fe2—N3—C11—C12	−178.0 (4)	O14—C33—C34B—F34D	−82.7 (9)
O1B—Fe2—O12—C31	−30.9 (4)	O15—C33—C34B—F34F	−145.9 (6)
O8—Fe2—O12—C31	64.5 (4)	O14—C33—C34B—F34F	36.7 (9)
O10—Fe2—O12—C31	136.6 (6)	O15—C33—C34C—F34I	−128.8 (11)
N3—Fe2—O12—C31	−127.0 (4)	O14—C33—C34C—F34I	50.2 (14)
N4—Fe2—O12—C31	156.1 (4)	O15—C33—C34C—F34G	114.3 (12)
N3—C11—C12—C13	0.6 (8)	O14—C33—C34C—F34G	−66.7 (14)
O1B—Fe3—O13—C31	−2.8 (4)	O15—C33—C34C—F34H	−9.6 (16)
O14—Fe3—O13—C31	97.8 (4)	O14—C33—C34C—F34H	169.4 (11)
O3—Fe3—O13—C31	−170.9 (4)	Fe4—O16—C35—O17	4.3 (9)
O9—Fe3—O13—C31	−90.3 (4)	Fe4—O16—C35—C36C	−179.0 (5)
C11—C12—C13—C14	−1.7 (8)	Fe4—O16—C35—C36B	−168.8 (5)
O1B—Fe3—O14—C33	45.7 (4)	Fe4—O16—C35—C36A	−179.4 (6)
O1A—Fe3—O14—C33	129.5 (4)	O17—C35—C36A—F36C	−100.8 (11)
O3—Fe3—O14—C33	−140.0 (4)	O16—C35—C36A—F36C	82.8 (10)
O13—Fe3—O14—C33	−51.8 (4)	O17—C35—C36A—F36A	137.6 (10)
O9—Fe3—O14—C33	−97.5 (7)	O16—C35—C36A—F36A	−38.9 (12)
C12—C13—C14—C15	1.4 (8)	O17—C35—C36B—F36F	−11.6 (11)
C11—N3—C15—C14	−1.1 (7)	O16—C35—C36B—F36F	162.5 (7)
Fe2—N3—C15—C14	177.8 (4)	O17—C35—C36B—F36D	−138.3 (8)
C11—N3—C15—C16	179.6 (4)	O16—C35—C36B—F36D	35.8 (10)
Fe2—N3—C15—C16	−1.4 (5)	O17—C35—C36B—F36E	106.7 (8)
C13—C14—C15—N3	0.0 (7)	O16—C35—C36B—F36E	−79.2 (8)
C13—C14—C15—C16	179.2 (5)	O17—C35—C36C—F36I	−69.5 (9)
O1A—Fe4—O16—C35	46.1 (4)	O16—C35—C36C—F36I	113.3 (8)
O1B—Fe4—O16—C35	130.0 (4)	O17—C35—C36C—F36H	52.2 (10)
O11—Fe4—O16—C35	−137.6 (4)	O16—C35—C36C—F36H	−125.1 (8)
O5—Fe4—O16—C35	−50.7 (4)	O17—C35—C36C—F36G	169.2 (7)
O7—Fe4—O16—C35	−86.9 (8)	O16—C35—C36C—F36G	−8.1 (10)
C20—N4—C16—C17	1.3 (7)	O19—C37—C38A—F38C	84.1 (11)
Fe2—N4—C16—C17	−177.9 (4)	O18—C37—C38A—F38C	−98.7 (10)
C20—N4—C16—C15	178.2 (4)	O19—C37—C38A—F38A	−33.7 (15)
Fe2—N4—C16—C15	−1.1 (5)	O18—C37—C38A—F38A	143.4 (10)
N3—C15—C16—N4	1.6 (6)	O19—C37—C38A—F38B	−159.1 (10)
C14—C15—C16—N4	−177.6 (4)	O18—C37—C38A—F38B	18.1 (13)
N3—C15—C16—C17	178.5 (4)	O19—C37—C38B—F38E	−137.3 (9)
C14—C15—C16—C17	−0.8 (8)	O18—C37—C38B—F38E	43.2 (10)
N4—C16—C17—C18	−1.5 (7)	O19—C37—C38B—F38D	−16.7 (11)
C15—C16—C17—C18	−178.1 (5)	O18—C37—C38B—F38D	163.9 (7)
C16—C17—C18—C19	1.3 (8)	O19—C37—C38B—F38F	102.2 (9)
C17—C18—C19—C20	−1.0 (8)	O18—C37—C38B—F38F	−77.3 (9)
C16—N4—C20—C19	−1.0 (7)	O19—C37—C38C—F38I	124.9 (15)
Fe2—N4—C20—C19	178.2 (4)	O18—C37—C38C—F38I	−49.6 (18)
C18—C19—C20—N4	0.8 (8)	O19—C37—C38C—F38G	−2.0 (15)
Fe3—O3—C21—O2	48.3 (7)	O18—C37—C38C—F38G	−176.5 (11)
Fe3—O3—C21—C22C	−143.8 (8)	O19—C37—C38C—F38H	−114.8 (12)
Fe3—O3—C21—C22B	−135.1 (5)	O18—C37—C38C—F38H	70.7 (13)
Fe3—O3—C21—C22A	−123.3 (6)	O6—Fe1—O1A—Fe4	−46.2 (2)
C22C—C21—C22A—F22A	−85 (2)	O4—Fe1—O1A—Fe4	41.7 (2)
C22B—C21—C22A—F22A	−99 (3)	O2—Fe1—O1A—Fe4	−135.23 (18)
O3—C21—C22B—F22D	175.2 (7)	N1—Fe1—O1A—Fe4	134.8 (2)
O2—C21—C22B—F22D	−7.8 (11)	O6—Fe1—O1A—Fe3	94.6 (2)
C22C—C21—C22B—F22D	−53 (5)	O4—Fe1—O1A—Fe3	−177.5 (2)
C22A—C21—C22B—F22D	99 (3)	O2—Fe1—O1A—Fe3	5.6 (2)
O3—C21—C22B—F22E	54.6 (9)	N1—Fe1—O1A—Fe3	−84.4 (2)
O2—C21—C22B—F22E	−128.4 (7)	O1B—Fe4—O1A—Fe1	151.4 (2)
O3—C21—C22C—F22G	−163.7 (11)	O16—Fe4—O1A—Fe1	−116.43 (19)
O2—C21—C22C—F22G	6.2 (17)	O11—Fe4—O1A—Fe1	80.1 (6)
C22B—C21—C22C—F22G	144 (6)	O5—Fe4—O1A—Fe1	−27.2 (2)
C22A—C21—C22C—F22G	129 (3)	O7—Fe4—O1A—Fe1	55.59 (19)
O3—C21—C22C—F22I	−46.5 (16)	O1B—Fe4—O1A—Fe3	−0.61 (12)
O2—C21—C22C—F22I	123.4 (13)	O16—Fe4—O1A—Fe3	91.60 (14)
C22B—C21—C22C—F22I	−98 (6)	O11—Fe4—O1A—Fe3	−71.9 (6)
C22A—C21—C22C—F22I	−114 (3)	O5—Fe4—O1A—Fe3	−179.21 (12)
O3—C21—C22C—F22H	73.5 (15)	O7—Fe4—O1A—Fe3	−96.38 (13)
O2—C21—C22C—F22H	−116.5 (12)	O1B—Fe3—O1A—Fe1	−147.2 (2)
Fe4—O5—C23—O4	18.5 (8)	O14—Fe3—O1A—Fe1	112.1 (2)
Fe4—O5—C23—C24B	−158.9 (5)	O3—Fe3—O1A—Fe1	20.8 (2)
Fe4—O5—C23—C24C	−165.8 (5)	O9—Fe3—O1A—Fe1	−59.6 (2)
Fe4—O5—C23—C24A	−157.4 (6)	O1B—Fe3—O1A—Fe4	0.62 (12)
Fe1—O4—C23—O5	8.0 (7)	O14—Fe3—O1A—Fe4	−100.05 (14)
Fe1—O4—C23—C24B	−174.7 (5)	O3—Fe3—O1A—Fe4	168.68 (13)
Fe1—O4—C23—C24C	−167.6 (5)	O9—Fe3—O1A—Fe4	88.20 (13)
Fe1—O4—C23—C24A	−176.1 (6)	O8—Fe2—O1B—Fe3	−47.9 (2)
O5—C23—C24A—F24B	−114.9 (9)	O10—Fe2—O1B—Fe3	−136.49 (18)
O4—C23—C24A—F24B	68.5 (10)	O12—Fe2—O1B—Fe3	40.77 (19)
O5—C23—C24A—F24A	3.7 (12)	N3—Fe2—O1B—Fe3	132.33 (19)
O4—C23—C24A—F24A	−172.8 (8)	O8—Fe2—O1B—Fe4	92.1 (2)
O5—C23—C24A—F24C	126.8 (9)	O10—Fe2—O1B—Fe4	3.6 (2)
O4—C23—C24A—F24C	−49.8 (11)	O12—Fe2—O1B—Fe4	−179.1 (2)
C24B—C23—C24A—F24C	−160 (33)	N3—Fe2—O1B—Fe4	−87.6 (2)
C24C—C23—C24A—F24C	−153 (6)	O1A—Fe3—O1B—Fe2	150.15 (19)
O5—C23—C24B—F24E	−145.7 (7)	O14—Fe3—O1B—Fe2	−118.08 (19)
O4—C23—C24B—F24E	36.5 (10)	O3—Fe3—O1B—Fe2	87.2 (6)
O5—C23—C24B—F24D	−24.5 (10)	O13—Fe3—O1B—Fe2	−30.4 (2)
O4—C23—C24B—F24D	157.7 (7)	O9—Fe3—O1B—Fe2	55.20 (19)
O5—C23—C24B—F24F	94.6 (9)	O1A—Fe3—O1B—Fe4	−0.61 (12)
O4—C23—C24B—F24F	−83.1 (9)	O14—Fe3—O1B—Fe4	91.16 (14)
O5—C23—C24C—F24G	−56.5 (9)	O3—Fe3—O1B—Fe4	−63.5 (6)
O4—C23—C24C—F24G	119.8 (8)	O13—Fe3—O1B—Fe4	178.87 (12)
O5—C23—C24C—F24H	−178.3 (7)	O9—Fe3—O1B—Fe4	−95.56 (13)
O4—C23—C24C—F24H	−2.0 (11)	O1A—Fe4—O1B—Fe2	−146.9 (2)
O5—C23—C24C—F24I	61.5 (9)	O16—Fe4—O1B—Fe2	114.0 (2)
O4—C23—C24C—F24I	−122.3 (8)	O11—Fe4—O1B—Fe2	20.7 (2)
C24B—C23—C24C—F24I	−41 (6)	O7—Fe4—O1B—Fe2	−59.4 (2)
C24A—C23—C24C—F24I	−42 (5)	O1A—Fe4—O1B—Fe3	0.63 (12)
Fe4—O7—C25—O6	23.6 (7)	O16—Fe4—O1B—Fe3	−98.49 (14)
Fe4—O7—C25—C26C	−158.3 (8)	O11—Fe4—O1B—Fe3	168.17 (13)
Fe4—O7—C25—C26B	−149.9 (6)	O7—Fe4—O1B—Fe3	88.07 (13)
Fe4—O7—C25—C26A	−149.8 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O18—H18A···O15	0.84	1.82	2.637 (5)	164
C1—H1···O1A	0.95	2.58	3.094 (6)	114
C1—H1···O14	0.95	2.38	3.217 (6)	146
C10—H10···O6	0.95	2.56	3.118 (7)	118
C20—H20···O8	0.95	2.52	3.083 (6)	118
C11—H11···O1B	0.95	2.59	3.109 (6)	115