μ2-Acetato-κ2O:O′-tris­(μ2-ferrocene­carboxyl­ato-κ2O:O′)bis­[(N,N-di­methyl­formamide-κO)copper(II)]. Corrigendum

Luo, J.-H.; Huang, C.-C.; Huang, X.-H.; Wang, J.-G.

doi:10.1107/S0108270110009443

addenda and errata

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 66| Part 4| April 2010| Pages e11-e12

doi:10.1107/S0108270110009443

μ₂-Acetato-κ²O:O′-tris(μ₂-ferrocenecarboxylato-κ²O:O′)bis[(N,N-dimethylformamide-κO)copper(II)]. Corrigendum

Jian-Hai Luo,^a Chang-Cang Huang,^a ^* Xi-He Huang ^a and Jin-Gen Wang ^a

^aDepartment of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, People's Republic of China
^*Correspondence e-mail: cchuang@fzu.edu.cn

(Received 3 March 2010; accepted 12 March 2010; online 30 March 2010)

In the paper by Luo, Huang, Huang & Wang [Acta Cryst. (2008), C64, m121–m122 ], the structure reported as [Cu₂Fe₃(C₅H₅)₃(C₂H₃O₂)(C₆H₄O₂)₃(C₃H₇NO)₂] is actually a cocrystal in which one of the ferrocenecarboxylate ligands in about 16% of the molecules has been replaced with acetate. The correct structure of [Cu₂Fe₃(C₅H₅)₃(C₂H₃O₂)(C₆H₄O₂)₃(C₃H₇NO)₂]_0.84[Cu₂Fe₂(C₅H₅)₂(C₂H₃O₂)₂(C₆H₄O₂)₂(C₃H₇NO)₂]_0.16 is now reported.

1. Comment

This corrigendum is to correct the report of the crystal structure of μ₂-acetato-κ²O:O′-tris(μ₂-ferrocenecarboxylato-κ²O:O′)bis[(N,N-dimethylformamide-κO)copper(II)] (Luo et al., 2008 ). Examination of difference electron-density maps and atomic displacement parameters suggested that the ferrocenecarboxylate ligand centred around atom Fe3 was not fully occupied. Refinement of site-occupation factors of the atoms of this ligand indicated that atom Fe3 and the C atoms of the two ferrocene rings have an occupancy of about 0.84, while the acetate part of the ligand has full occupancy. This reveals that in about 16% of the molecules, the ferrocenecarboxylate ligand centred around atom Fe3 has been replaced by acetate. Thus, the reported compound is a cocrystal of composition μ₂-acetato-κ²O:O′-tris(μ₂-ferrocenecarboxylato-κ²O:O′)bis[(N,N-dimethylformamide-κO)copper(II)]–bis(μ₂-acetato-κ²O:O′)bis(μ₂-ferrocenecarboxylato-κ²O:O′)bis[(N,N-dimethylformamide-κO)copper(II)] (0.84/0.16), (I).

Refinement of the site-occupation factors of the other ferrocenecarboxylate ligands indicated that these sites were fully occupied. The corrected refinement results are presented here.

The presence of an additional acetate ligand in some of the molecules is understandable given that Cu(OAc)₂·H₂O was used in the synthesis and the cocrystal has apparently arisen because of inadequate purification of the product prior to crystallization.

2. Experimental

2.1.1. Crystal data

[Cu₂Fe₃(C₅H₅)₃(C₂H₃O₂)(C₆H₄O₂)₃(C₃H₇NO)₂]_0.84[Cu₂Fe₂(C₅H₅)₂(C₂H₃O₂)₂(C₆H₄O₂)₂(C₃H₇NO)₂]_0.16
M_r = 992.40
Triclinic, $[P \overline 1]$
a = 10.948 (2) Å
b = 13.548 (3) Å
c = 15.828 (3) Å
α = 108.96 (3)°
β = 94.57 (3)°
γ = 110.33 (3)°
V = 2032.3 (10) Å³
Z = 2
Mo Kα radiation
μ = 2.08 mm⁻¹
T = 298 K
0.30 × 0.26 × 0.26 mm

2.1.2. Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.567, T_max = 0.607
19821 measured reflections
9106 independent reflections
6613 reflections with I > 2σ(I)
R_int = 0.045

2.1.3. Refinement

R[F² > 2σ(F²)] = 0.053
wR(F²) = 0.155
S = 1.06
9106 reflections
488 parameters
H-atom parameters constrained
Δρ_max = 0.86 e Å⁻³
Δρ_min = −0.76 e Å⁻³

H atoms bonded to C atoms were allowed for in idealized positions using the riding-model approximation, with C—H = 0.93 [cyclopentadienyl (Cp)] or 0.96 Å (methyl) and with U_iso(H) = 1.2U_eq(C) for the Cp rings and 1.5U_eq(C) for the methyl groups. The ferrocenecarboxylate ligand centred around atom Fe3 is disordered with an acetate ligand at the same site. Refinement of a common site-occupation factor for atom Fe3 and the C atoms of the two associated Cp rings, except atom C24, which also belongs to the acetate ligand, led to a value of 0.841 (3). The site-occupation factors of the methyl H atoms of the minor-component acetate ligand were refined with a complementary value of 0.159 (3). Atoms C29, C30, C31, C32 and C33 of one Cp group were refined with the same anisotropic displacement parameters using the EADP instruction in SHELXL97 (Sheldrick, 2008 ). The same type of constraint was also applied to the four methyl C atoms of the dimethylformamide ligands (C37, C38, C40 and C41).

Data collection: RAPID-AUTO (Rigaku, 1998 ); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: RAPID-AUTO (Rigaku, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL/PC (Sheldrick, 1993 ); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S0108270110009443/ln3142sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S0108270110009443/ln3142Isup2.hkl

Comment top

This corrigendum is to correct the report of the crystal structure of µ₂-acetato-κ²O:O'-tris(µ₂-ferrocenecarboxylato-κ²O:O')bis[(N,N-dimethylformamide-κO)copper(II)] (Luo et al., 2008). Examination of difference electron density maps and atomic displacement parameters suggested that the ferrocenecarboxylate ligand centred around atom Fe3 was not fully occupied. Refinement of site occupation factors of the atoms of this ligand indicated that atom Fe3 and the C atoms of the two ferrocene rings have an occupancy of about 0.84, while the acetate part of the ligand has full occupancy. This reveals that in about 16% of the molecules, the ferrocenecarboxylate ligand centred around atom Fe3 has been replaced by acetate. Thus the reported compound is a cocrystal of composition µ₂-acetato-κ²O:O'-tris(µ₂-ferrocenecarboxylato-κ²O:O')bis[(N,N-dimethylformamide-κO)copper(II)] bis(µ₂-acetato-κ²O:O')-bis(µ₂-ferrocenecarboxylato-κ²O:O')bis[(N,Ndimethylformamide-κO)copper(II)] (0.84:0.16).

Refinement of the site-occupation factors of the other ferrocenecarboxylate ligands indicated that these sites were fully occupied. The corrected refinement results are presented here.

The presence of an additional acetate ligand in some of the molecules is understandable given that Cu(OAc)₂.H₂O was used in the synthesis and the cocrystal has apparently arisen because of inadequate purification of the product prior to crystallization.

Related literature top

For related literature, see: Luo et al. (2008); Sheldrick (2008).

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: RAPID-AUTO (Rigaku, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL/PC (Sheldrick, 1993); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

µ₂-Acetato-κ²O:O'-tris(µ₂-ferrocenecarboxylato- κ²O:O')bis[(N,N- dimethylformamide-κO)copper(II)]– bis(µ₂-Acetato-κ²O:O')-bis(µ₂-ferrocenecarboxylato- κ²O:O')bis[(N,N- dimethylformamide-κO)copper(II)] (0.84/0.16) top

Crystal data top

[Cu₂Fe₃(C₅H₅)₃(C₂H₃O₂)(C₆H₄O₂)₃(C₃H₇NO)₂]_0.84 [Cu₂Fe₂(C₅H₅)₂(C₂H₃O₂)₂(C₆H₄O₂)₂(C₃H₇NO)₂]_0.16	Z = 2
M_r = 992.40	F(000) = 1012.9
Triclinic, P1	D_x = 1.622 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.948 (2) Å	Cell parameters from 14862 reflections
b = 13.548 (3) Å	θ = 3.1–27.5°
c = 15.828 (3) Å	µ = 2.08 mm⁻¹
α = 108.96 (3)°	T = 298 K
β = 94.57 (3)°	Rhombic, green
γ = 110.33 (3)°	0.30 × 0.26 × 0.26 mm
V = 2032.3 (10) Å³

Data collection top

Rigaku R-AXIS RAPID diffractometer	9106 independent reflections
Radiation source: rotating anode	6613 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.045
oscillation scans	θ_max = 27.5°, θ_min = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −14→13
T_min = 0.567, T_max = 0.607	k = −17→17
19821 measured reflections	l = −20→20

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.155	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ²(F_o²) + (0.0721P)² + 2.4777P] where P = (F_o² + 2F_c²)/3
9106 reflections	(Δ/σ)_max = 0.002
488 parameters	Δρ_max = 0.86 e Å⁻³
0 restraints	Δρ_min = −0.76 e Å⁻³

Crystal data top

[Cu₂Fe₃(C₅H₅)₃(C₂H₃O₂)(C₆H₄O₂)₃(C₃H₇NO)₂]_0.84 [Cu₂Fe₂(C₅H₅)₂(C₂H₃O₂)₂(C₆H₄O₂)₂(C₃H₇NO)₂]_0.16	γ = 110.33 (3)°
M_r = 992.40	V = 2032.3 (10) Å³
Triclinic, P1	Z = 2
a = 10.948 (2) Å	Mo Kα radiation
b = 13.548 (3) Å	µ = 2.08 mm⁻¹
c = 15.828 (3) Å	T = 298 K
α = 108.96 (3)°	0.30 × 0.26 × 0.26 mm
β = 94.57 (3)°

Data collection top

Rigaku R-AXIS RAPID diffractometer	9106 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	6613 reflections with I > 2σ(I)
T_min = 0.567, T_max = 0.607	R_int = 0.045
19821 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.053	0 restraints
wR(F²) = 0.155	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	Δρ_max = 0.86 e Å⁻³
9106 reflections	Δρ_min = −0.76 e Å⁻³
488 parameters

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cu1	0.61217 (5)	0.29677 (5)	0.14850 (4)	0.02986 (14)
Cu2	0.87074 (5)	0.35951 (5)	0.16692 (3)	0.02921 (14)
Fe1	0.76657 (7)	0.22835 (6)	0.46340 (5)	0.03879 (18)
Fe2	0.73807 (8)	0.15331 (6)	−0.19310 (5)	0.03804 (18)
Fe3	0.74858 (9)	0.73109 (7)	0.36605 (6)	0.0403 (3)	0.841 (3)
O1	0.8683 (3)	0.3497 (3)	0.2867 (2)	0.0414 (8)
O2	0.6557 (4)	0.3313 (3)	0.2818 (2)	0.0431 (8)
O3	0.8339 (3)	0.3588 (3)	0.0434 (2)	0.0367 (7)
O4	0.6113 (3)	0.2709 (3)	0.0187 (2)	0.0389 (7)
O5	0.8759 (3)	0.5148 (3)	0.2192 (2)	0.0404 (8)
O6	0.6552 (3)	0.4596 (3)	0.1752 (2)	0.0368 (7)
O7	0.8244 (3)	0.1932 (3)	0.1146 (2)	0.0394 (8)
O8	0.6111 (3)	0.1451 (3)	0.1261 (2)	0.0414 (8)
O9	1.0815 (3)	0.4090 (3)	0.1697 (3)	0.0455 (8)
O10	0.3985 (3)	0.2433 (3)	0.1349 (3)	0.0476 (9)
N1	1.2442 (5)	0.4275 (5)	0.0907 (5)	0.0694 (16)
N2	0.2139 (6)	0.2184 (6)	0.1952 (5)	0.0739 (18)
C1	0.7690 (5)	0.3446 (4)	0.3221 (3)	0.0355 (10)
C2	0.7866 (5)	0.3564 (4)	0.4189 (3)	0.0411 (11)
C3	0.9090 (6)	0.3771 (4)	0.4745 (4)	0.0472 (12)
H3	0.9892	0.3850	0.4559	0.057*
C4	0.8875 (7)	0.3833 (5)	0.5623 (4)	0.0571 (15)
H4	0.9512	0.3973	0.6120	0.069*
C5	0.7545 (7)	0.3648 (5)	0.5615 (4)	0.0580 (16)
H5	0.7137	0.3632	0.6107	0.070*
C6	0.6911 (7)	0.3489 (5)	0.4742 (4)	0.0531 (14)
H6	0.6020	0.3357	0.4562	0.064*
C7	0.6142 (7)	0.0739 (6)	0.4286 (5)	0.0698 (18)
H7	0.5253	0.0606	0.4300	0.084*
C8	0.7122 (8)	0.0912 (5)	0.4995 (5)	0.0707 (19)
H8	0.6992	0.0919	0.5571	0.085*
C9	0.8316 (8)	0.1073 (5)	0.4718 (5)	0.0714 (19)
H9	0.9122	0.1198	0.5063	0.086*
C10	0.8077 (7)	0.1012 (5)	0.3807 (5)	0.0696 (19)
H10	0.8707	0.1099	0.3446	0.084*
C11	0.6743 (7)	0.0801 (5)	0.3542 (4)	0.0617 (16)
H11	0.6322	0.0715	0.2973	0.074*
C12	0.7186 (5)	0.3072 (4)	−0.0067 (3)	0.0307 (9)
C13	0.7078 (5)	0.2852 (4)	−0.1062 (3)	0.0326 (9)
C14	0.8151 (5)	0.3259 (4)	−0.1484 (3)	0.0395 (11)
H14	0.9028	0.3745	−0.1184	0.047*
C15	0.7641 (6)	0.2789 (5)	−0.2437 (4)	0.0498 (14)
H15	0.8122	0.2906	−0.2879	0.060*
C16	0.6269 (6)	0.2108 (5)	−0.2599 (3)	0.0469 (13)
H16	0.5693	0.1697	−0.3172	0.056*
C17	0.5912 (5)	0.2150 (4)	−0.1762 (3)	0.0421 (11)
H17	0.5065	0.1784	−0.1681	0.051*
C18	0.6870 (8)	0.0107 (6)	−0.1635 (6)	0.071 (2)
H18	0.6147	−0.0172	−0.1385	0.085*
C19	0.6858 (9)	−0.0175 (6)	−0.2579 (6)	0.078 (2)
H19	0.6130	−0.0668	−0.3061	0.094*
C20	0.8141 (9)	0.0423 (6)	−0.2650 (4)	0.072 (2)
H20	0.8419	0.0398	−0.3194	0.087*
C21	0.8944 (6)	0.1070 (5)	−0.1770 (4)	0.0565 (15)
H21	0.9844	0.1544	−0.1626	0.068*
C22	0.8146 (7)	0.0872 (5)	−0.1148 (4)	0.0536 (15)
H22	0.8424	0.1198	−0.0514	0.064*
C23	0.7721 (5)	0.5335 (4)	0.2103 (3)	0.0326 (9)
C24	0.7902 (5)	0.6548 (4)	0.2446 (3)	0.0401 (11)	0.159 (3)
H24A	0.8598	0.6969	0.2990	0.060*	0.159 (3)
H24B	0.7085	0.6603	0.2583	0.060*	0.159 (3)
H24C	0.8142	0.6853	0.1985	0.060*	0.159 (3)
C24A	0.7902 (5)	0.6548 (4)	0.2446 (3)	0.0401 (11)	0.841 (3)
C25	0.9057 (6)	0.7480 (5)	0.3030 (5)	0.0447 (15)	0.841 (3)
H25	0.9856	0.7445	0.3235	0.054*	0.841 (3)
C26	0.8795 (7)	0.8478 (5)	0.3254 (5)	0.0523 (17)	0.841 (3)
H26	0.9388	0.9210	0.3627	0.063*	0.841 (3)
C27	0.7461 (7)	0.8156 (5)	0.2803 (5)	0.0502 (16)	0.841 (3)
H27	0.7027	0.8642	0.2826	0.060*	0.841 (3)
C28	0.6914 (6)	0.6976 (5)	0.2318 (4)	0.0420 (13)	0.841 (3)
H28	0.6048	0.6545	0.1970	0.050*	0.841 (3)
C29	0.7962 (12)	0.7066 (10)	0.4817 (6)	0.0900 (15)	0.841 (3)
H29	0.8759	0.7025	0.5016	0.108*	0.841 (3)
C30	0.7737 (12)	0.8062 (10)	0.5039 (6)	0.0900 (15)	0.841 (3)
H30	0.8331	0.8796	0.5407	0.108*	0.841 (3)
C31	0.6397 (11)	0.7706 (10)	0.4579 (6)	0.0900 (15)	0.841 (3)
H31	0.5949	0.8180	0.4593	0.108*	0.841 (3)
C32	0.5873 (12)	0.6547 (10)	0.4110 (6)	0.0900 (15)	0.841 (3)
H32	0.5016	0.6102	0.3752	0.108*	0.841 (3)
C33	0.6851 (11)	0.6166 (10)	0.4267 (6)	0.0900 (15)	0.841 (3)
H33	0.6763	0.5414	0.4034	0.108*	0.841 (3)
C34	0.7102 (5)	0.1218 (4)	0.1096 (3)	0.0379 (11)
C35	0.6933 (7)	−0.0001 (5)	0.0840 (4)	0.0571 (15)
H35A	0.7353	−0.0087	0.1353	0.086*
H35B	0.7340	−0.0210	0.0332	0.086*
H35C	0.6000	−0.0484	0.0673	0.086*
C36	1.1219 (6)	0.3956 (6)	0.0995 (5)	0.0613 (16)
H36	1.0570	0.3579	0.0454	0.074*
C37	1.3476 (9)	0.4906 (9)	0.1745 (8)	0.1124 (18)
H37A	1.3150	0.4687	0.2230	0.169*
H37B	1.3709	0.5705	0.1907	0.169*
H37C	1.4250	0.4740	0.1649	0.169*
C38	1.2923 (9)	0.4145 (9)	0.0108 (8)	0.1124 (18)
H38A	1.2195	0.3666	−0.0411	0.169*
H38B	1.3558	0.3804	0.0113	0.169*
H38C	1.3348	0.4876	0.0071	0.169*
C39	0.3430 (7)	0.2543 (6)	0.1983 (5)	0.0658 (19)
H39	0.3983	0.2929	0.2564	0.079*
C40	0.1220 (9)	0.1502 (9)	0.1024 (8)	0.1124 (18)
H40A	0.1665	0.1701	0.0569	0.169*
H40B	0.0431	0.1660	0.1017	0.169*
H40C	0.0978	0.0707	0.0895	0.169*
C41	0.1496 (9)	0.2281 (9)	0.2681 (8)	0.1124 (18)
H41A	0.2142	0.2770	0.3243	0.169*
H41B	0.1049	0.1543	0.2699	0.169*
H41C	0.0855	0.2597	0.2602	0.169*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0293 (3)	0.0306 (3)	0.0315 (3)	0.0123 (2)	0.0110 (2)	0.0125 (2)
Cu2	0.0289 (3)	0.0306 (3)	0.0299 (3)	0.0126 (2)	0.0083 (2)	0.0122 (2)
Fe1	0.0465 (4)	0.0343 (4)	0.0343 (3)	0.0125 (3)	0.0078 (3)	0.0154 (3)
Fe2	0.0541 (4)	0.0346 (4)	0.0327 (3)	0.0221 (3)	0.0129 (3)	0.0160 (3)
Fe3	0.0409 (5)	0.0372 (5)	0.0408 (5)	0.0199 (4)	0.0110 (4)	0.0070 (4)
O1	0.046 (2)	0.049 (2)	0.0321 (16)	0.0203 (17)	0.0112 (15)	0.0180 (15)
O2	0.051 (2)	0.052 (2)	0.0330 (16)	0.0232 (18)	0.0158 (16)	0.0192 (15)
O3	0.0376 (18)	0.0415 (18)	0.0301 (15)	0.0127 (15)	0.0067 (14)	0.0156 (14)
O4	0.0412 (18)	0.0443 (19)	0.0301 (15)	0.0158 (16)	0.0105 (14)	0.0134 (14)
O5	0.0444 (19)	0.0318 (17)	0.0453 (18)	0.0175 (16)	0.0141 (16)	0.0113 (15)
O6	0.0375 (18)	0.0305 (16)	0.0416 (17)	0.0149 (15)	0.0080 (15)	0.0114 (14)
O7	0.0414 (19)	0.0297 (17)	0.0489 (19)	0.0151 (15)	0.0158 (16)	0.0145 (15)
O8	0.0400 (18)	0.0312 (17)	0.056 (2)	0.0132 (15)	0.0191 (17)	0.0193 (16)
O9	0.0350 (18)	0.051 (2)	0.054 (2)	0.0163 (17)	0.0155 (17)	0.0235 (18)
O10	0.0340 (18)	0.048 (2)	0.067 (2)	0.0182 (17)	0.0218 (18)	0.0240 (19)
N1	0.047 (3)	0.069 (4)	0.113 (5)	0.028 (3)	0.041 (3)	0.048 (4)
N2	0.062 (3)	0.099 (5)	0.119 (5)	0.055 (3)	0.055 (4)	0.080 (4)
C1	0.047 (3)	0.032 (2)	0.031 (2)	0.017 (2)	0.008 (2)	0.0142 (19)
C2	0.054 (3)	0.042 (3)	0.031 (2)	0.019 (2)	0.009 (2)	0.017 (2)
C3	0.055 (3)	0.031 (3)	0.046 (3)	0.004 (2)	−0.001 (2)	0.019 (2)
C4	0.080 (4)	0.037 (3)	0.039 (3)	0.011 (3)	−0.003 (3)	0.012 (2)
C5	0.097 (5)	0.060 (4)	0.034 (3)	0.044 (4)	0.022 (3)	0.023 (3)
C6	0.075 (4)	0.066 (4)	0.043 (3)	0.046 (3)	0.025 (3)	0.029 (3)
C7	0.055 (4)	0.055 (4)	0.080 (5)	0.003 (3)	0.010 (4)	0.024 (3)
C8	0.104 (6)	0.047 (4)	0.059 (4)	0.019 (4)	0.017 (4)	0.029 (3)
C9	0.090 (5)	0.045 (3)	0.080 (5)	0.035 (4)	0.002 (4)	0.019 (3)
C10	0.077 (5)	0.045 (3)	0.081 (5)	0.024 (3)	0.037 (4)	0.013 (3)
C11	0.073 (4)	0.044 (3)	0.045 (3)	0.009 (3)	0.000 (3)	0.005 (3)
C12	0.039 (2)	0.025 (2)	0.032 (2)	0.016 (2)	0.008 (2)	0.0124 (17)
C13	0.043 (3)	0.033 (2)	0.030 (2)	0.019 (2)	0.010 (2)	0.0165 (18)
C14	0.051 (3)	0.034 (2)	0.042 (3)	0.018 (2)	0.017 (2)	0.022 (2)
C15	0.082 (4)	0.050 (3)	0.043 (3)	0.038 (3)	0.031 (3)	0.032 (3)
C16	0.064 (4)	0.047 (3)	0.032 (2)	0.024 (3)	0.004 (2)	0.017 (2)
C17	0.047 (3)	0.042 (3)	0.042 (3)	0.019 (2)	0.008 (2)	0.020 (2)
C18	0.081 (5)	0.050 (4)	0.116 (6)	0.036 (4)	0.043 (5)	0.058 (4)
C19	0.091 (6)	0.042 (3)	0.089 (5)	0.034 (4)	−0.014 (5)	0.009 (3)
C20	0.125 (7)	0.072 (5)	0.050 (3)	0.069 (5)	0.036 (4)	0.025 (3)
C21	0.059 (4)	0.056 (4)	0.069 (4)	0.034 (3)	0.018 (3)	0.028 (3)
C22	0.081 (4)	0.057 (3)	0.051 (3)	0.045 (4)	0.025 (3)	0.034 (3)
C23	0.041 (3)	0.033 (2)	0.030 (2)	0.019 (2)	0.013 (2)	0.0128 (18)
C24	0.047 (3)	0.028 (2)	0.046 (3)	0.017 (2)	0.016 (2)	0.011 (2)
C24A	0.047 (3)	0.028 (2)	0.046 (3)	0.017 (2)	0.016 (2)	0.011 (2)
C25	0.036 (3)	0.034 (3)	0.062 (4)	0.016 (3)	0.016 (3)	0.012 (3)
C26	0.047 (4)	0.026 (3)	0.077 (5)	0.011 (3)	0.019 (3)	0.013 (3)
C27	0.062 (4)	0.033 (3)	0.063 (4)	0.026 (3)	0.015 (3)	0.020 (3)
C28	0.046 (3)	0.039 (3)	0.043 (3)	0.021 (3)	0.006 (3)	0.014 (3)
C29	0.117 (4)	0.111 (4)	0.069 (3)	0.063 (3)	0.055 (3)	0.040 (3)
C30	0.117 (4)	0.111 (4)	0.069 (3)	0.063 (3)	0.055 (3)	0.040 (3)
C31	0.117 (4)	0.111 (4)	0.069 (3)	0.063 (3)	0.055 (3)	0.040 (3)
C32	0.117 (4)	0.111 (4)	0.069 (3)	0.063 (3)	0.055 (3)	0.040 (3)
C33	0.117 (4)	0.111 (4)	0.069 (3)	0.063 (3)	0.055 (3)	0.040 (3)
C34	0.053 (3)	0.030 (2)	0.033 (2)	0.015 (2)	0.015 (2)	0.0140 (19)
C35	0.073 (4)	0.034 (3)	0.073 (4)	0.025 (3)	0.029 (3)	0.024 (3)
C36	0.049 (3)	0.063 (4)	0.084 (4)	0.026 (3)	0.025 (3)	0.036 (4)
C37	0.087 (3)	0.123 (4)	0.180 (5)	0.065 (3)	0.071 (4)	0.087 (4)
C38	0.087 (3)	0.123 (4)	0.180 (5)	0.065 (3)	0.071 (4)	0.087 (4)
C39	0.071 (4)	0.080 (5)	0.092 (5)	0.048 (4)	0.049 (4)	0.062 (4)
C40	0.087 (3)	0.123 (4)	0.180 (5)	0.065 (3)	0.071 (4)	0.087 (4)
C41	0.087 (3)	0.123 (4)	0.180 (5)	0.065 (3)	0.071 (4)	0.087 (4)

Geometric parameters (Å, º) top

Cu1—O8	1.964 (3)	C7—H7	0.9300
Cu1—O4	1.968 (3)	C8—C9	1.381 (11)
Cu1—O6	1.977 (3)	C8—H8	0.9300
Cu1—O2	1.986 (3)	C9—C10	1.415 (10)
Cu1—O10	2.164 (3)	C9—H9	0.9300
Cu1—Cu2	2.6185 (10)	C10—C11	1.387 (10)
Cu2—O1	1.945 (3)	C10—H10	0.9300
Cu2—O3	1.961 (3)	C11—H11	0.9300
Cu2—O5	1.972 (3)	C12—C13	1.490 (6)
Cu2—O7	1.986 (3)	C13—C17	1.418 (7)
Cu2—O9	2.160 (3)	C13—C14	1.430 (6)
Fe1—C10	2.013 (6)	C14—C15	1.409 (7)
Fe1—C3	2.016 (5)	C14—H14	0.9300
Fe1—C11	2.025 (6)	C15—C16	1.413 (8)
Fe1—C2	2.027 (5)	C15—H15	0.9300
Fe1—C8	2.027 (6)	C16—C17	1.400 (7)
Fe1—C7	2.036 (7)	C16—H16	0.9300
Fe1—C9	2.037 (6)	C17—H17	0.9300
Fe1—C6	2.039 (6)	C18—C22	1.387 (10)
Fe1—C5	2.046 (6)	C18—C19	1.414 (11)
Fe1—C4	2.052 (6)	C18—H18	0.9300
Fe2—C13	2.020 (4)	C19—C20	1.392 (11)
Fe2—C22	2.030 (5)	C19—H19	0.9300
Fe2—C14	2.034 (5)	C20—C21	1.399 (9)
Fe2—C18	2.036 (6)	C20—H20	0.9300
Fe2—C20	2.039 (6)	C21—C22	1.397 (8)
Fe2—C21	2.042 (6)	C21—H21	0.9300
Fe2—C19	2.044 (6)	C22—H22	0.9300
Fe2—C16	2.048 (5)	C23—C24	1.487 (6)
Fe2—C15	2.050 (5)	C24—H24A	0.9600
Fe2—C17	2.052 (5)	C24—H24B	0.9600
Fe3—C31	2.009 (8)	C24—H24C	0.9600
Fe3—C28	2.020 (6)	C25—C26	1.419 (8)
Fe3—C29	2.023 (10)	C25—H25	0.9300
Fe3—C32	2.026 (10)	C26—C27	1.422 (10)
Fe3—C33	2.033 (11)	C26—H26	0.9300
Fe3—C30	2.035 (9)	C27—C28	1.403 (9)
Fe3—C25	2.038 (6)	C27—H27	0.9300
Fe3—C27	2.044 (7)	C28—H28	0.9300
Fe3—C26	2.051 (7)	C29—C33	1.354 (15)
O1—C1	1.253 (6)	C29—C30	1.393 (14)
O2—C1	1.273 (6)	C29—H29	0.9300
O3—C12	1.256 (6)	C30—C31	1.423 (14)
O4—C12	1.259 (5)	C30—H30	0.9300
O5—C23	1.255 (5)	C31—C32	1.377 (14)
O6—C23	1.258 (6)	C31—H31	0.9300
O7—C34	1.265 (6)	C32—C33	1.379 (14)
O8—C34	1.254 (6)	C32—H32	0.9300
O9—C36	1.211 (7)	C33—H33	0.9300
O10—C39	1.209 (7)	C34—C35	1.507 (7)
N1—C36	1.290 (7)	C35—H35A	0.9600
N1—C38	1.391 (10)	C35—H35B	0.9600
N1—C37	1.457 (12)	C35—H35C	0.9600
N2—C39	1.317 (8)	C36—H36	0.9300
N2—C41	1.392 (10)	C37—H37A	0.9600
N2—C40	1.502 (13)	C37—H37B	0.9600
C1—C2	1.477 (6)	C37—H37C	0.9600
C2—C6	1.415 (7)	C38—H38A	0.9600
C2—C3	1.428 (8)	C38—H38B	0.9600
C3—C4	1.408 (8)	C38—H38C	0.9600
C3—H3	0.9300	C39—H39	0.9300
C4—C5	1.388 (10)	C40—H40A	0.9600
C4—H4	0.9300	C40—H40B	0.9600
C5—C6	1.409 (8)	C40—H40C	0.9600
C5—H5	0.9300	C41—H41A	0.9600
C6—H6	0.9300	C41—H41B	0.9600
C7—C8	1.388 (10)	C41—H41C	0.9600
C7—C11	1.406 (9)

O8—Cu1—O4	89.62 (15)	C6—C5—H5	125.5
O8—Cu1—O6	167.71 (14)	Fe1—C5—H5	126.1
O4—Cu1—O6	89.72 (14)	C5—C6—C2	108.0 (5)
O8—Cu1—O2	88.45 (15)	C5—C6—Fe1	70.1 (3)
O4—Cu1—O2	167.38 (14)	C2—C6—Fe1	69.2 (3)
O6—Cu1—O2	89.52 (15)	C5—C6—H6	126.0
O8—Cu1—O10	95.03 (14)	C2—C6—H6	126.0
O4—Cu1—O10	96.21 (15)	Fe1—C6—H6	126.3
O6—Cu1—O10	97.24 (14)	C8—C7—C11	107.4 (6)
O2—Cu1—O10	96.38 (15)	C8—C7—Fe1	69.7 (4)
O8—Cu1—Cu2	84.27 (11)	C11—C7—Fe1	69.3 (4)
O4—Cu1—Cu2	84.57 (10)	C8—C7—H7	126.3
O6—Cu1—Cu2	83.45 (10)	C11—C7—H7	126.3
O2—Cu1—Cu2	82.84 (11)	Fe1—C7—H7	126.2
O10—Cu1—Cu2	178.96 (11)	C9—C8—C7	109.7 (6)
O1—Cu2—O3	168.39 (14)	C9—C8—Fe1	70.5 (4)
O1—Cu2—O5	89.35 (15)	C7—C8—Fe1	70.4 (4)
O3—Cu2—O5	89.87 (15)	C9—C8—H8	125.2
O1—Cu2—O7	88.18 (15)	C7—C8—H8	125.2
O3—Cu2—O7	90.15 (15)	Fe1—C8—H8	125.5
O5—Cu2—O7	167.76 (14)	C8—C9—C10	106.7 (7)
O1—Cu2—O9	99.79 (15)	C8—C9—Fe1	69.7 (4)
O3—Cu2—O9	91.81 (14)	C10—C9—Fe1	68.6 (4)
O5—Cu2—O9	96.54 (15)	C8—C9—H9	126.6
O7—Cu2—O9	95.69 (14)	C10—C9—H9	126.6
O1—Cu2—Cu1	85.09 (11)	Fe1—C9—H9	126.6
O3—Cu2—Cu1	83.30 (10)	C11—C10—C9	108.5 (6)
O5—Cu2—Cu1	84.32 (11)	C11—C10—Fe1	70.4 (4)
O7—Cu2—Cu1	83.52 (10)	C9—C10—Fe1	70.5 (4)
O9—Cu2—Cu1	175.04 (10)	C11—C10—H10	125.8
C10—Fe1—C3	108.2 (3)	C9—C10—H10	125.8
C10—Fe1—C11	40.2 (3)	Fe1—C10—H10	125.0
C3—Fe1—C11	130.6 (2)	C10—C11—C7	107.8 (6)
C10—Fe1—C2	114.8 (3)	C10—C11—Fe1	69.4 (4)
C3—Fe1—C2	41.4 (2)	C7—C11—Fe1	70.2 (4)
C11—Fe1—C2	107.5 (2)	C10—C11—H11	126.1
C10—Fe1—C8	67.5 (3)	C7—C11—H11	126.1
C3—Fe1—C8	148.4 (3)	Fe1—C11—H11	125.9
C11—Fe1—C8	67.5 (3)	O3—C12—O4	126.4 (4)
C2—Fe1—C8	170.0 (3)	O3—C12—C13	116.9 (4)
C10—Fe1—C7	67.7 (3)	O4—C12—C13	116.7 (4)
C3—Fe1—C7	169.9 (3)	C17—C13—C14	107.8 (4)
C11—Fe1—C7	40.5 (3)	C17—C13—C12	126.1 (4)
C2—Fe1—C7	130.8 (3)	C14—C13—C12	126.0 (4)
C8—Fe1—C7	40.0 (3)	C17—C13—Fe2	70.8 (3)
C10—Fe1—C9	40.9 (3)	C14—C13—Fe2	69.8 (3)
C3—Fe1—C9	116.0 (3)	C12—C13—Fe2	122.2 (3)
C11—Fe1—C9	68.1 (3)	C15—C14—C13	107.7 (5)
C2—Fe1—C9	147.9 (3)	C15—C14—Fe2	70.4 (3)
C8—Fe1—C9	39.7 (3)	C13—C14—Fe2	68.8 (3)
C7—Fe1—C9	67.6 (3)	C15—C14—H14	126.2
C10—Fe1—C6	147.5 (3)	C13—C14—H14	126.2
C3—Fe1—C6	68.5 (3)	Fe2—C14—H14	126.1
C11—Fe1—C6	116.1 (3)	C14—C15—C16	107.7 (4)
C2—Fe1—C6	40.7 (2)	C14—C15—Fe2	69.2 (3)
C8—Fe1—C6	132.5 (3)	C16—C15—Fe2	69.8 (3)
C7—Fe1—C6	109.6 (3)	C14—C15—H15	126.2
C9—Fe1—C6	170.6 (3)	C16—C15—H15	126.2
C10—Fe1—C5	170.4 (3)	Fe2—C15—H15	126.4
C3—Fe1—C5	67.6 (3)	C17—C16—C15	109.2 (5)
C11—Fe1—C5	149.0 (3)	C17—C16—Fe2	70.2 (3)
C2—Fe1—C5	68.2 (2)	C15—C16—Fe2	69.9 (3)
C8—Fe1—C5	111.2 (3)	C17—C16—H16	125.4
C7—Fe1—C5	117.8 (3)	C15—C16—H16	125.4
C9—Fe1—C5	132.1 (3)	Fe2—C16—H16	126.1
C6—Fe1—C5	40.4 (2)	C16—C17—C13	107.6 (5)
C10—Fe1—C4	131.8 (3)	C16—C17—Fe2	69.9 (3)
C3—Fe1—C4	40.5 (2)	C13—C17—Fe2	68.4 (3)
C11—Fe1—C4	169.8 (3)	C16—C17—H17	126.2
C2—Fe1—C4	68.6 (2)	C13—C17—H17	126.2
C8—Fe1—C4	117.7 (3)	Fe2—C17—H17	127.0
C7—Fe1—C4	148.9 (3)	C22—C18—C19	108.1 (6)
C9—Fe1—C4	109.8 (3)	C22—C18—Fe2	69.8 (3)
C6—Fe1—C4	67.7 (3)	C19—C18—Fe2	70.0 (4)
C5—Fe1—C4	39.6 (3)	C22—C18—H18	125.9
C13—Fe2—C22	106.6 (2)	C19—C18—H18	125.9
C13—Fe2—C14	41.31 (18)	Fe2—C18—H18	125.8
C22—Fe2—C14	115.8 (2)	C20—C19—C18	107.1 (7)
C13—Fe2—C18	116.5 (2)	C20—C19—Fe2	69.9 (4)
C22—Fe2—C18	39.9 (3)	C18—C19—Fe2	69.4 (4)
C14—Fe2—C18	149.0 (3)	C20—C19—H19	126.5
C13—Fe2—C20	166.5 (3)	C18—C19—H19	126.5
C22—Fe2—C20	67.3 (2)	Fe2—C19—H19	125.8
C14—Fe2—C20	129.1 (3)	C19—C20—C21	108.9 (6)
C18—Fe2—C20	67.2 (3)	C19—C20—Fe2	70.3 (4)
C13—Fe2—C21	127.7 (2)	C21—C20—Fe2	70.1 (3)
C22—Fe2—C21	40.1 (2)	C19—C20—H20	125.6
C14—Fe2—C21	107.0 (2)	C21—C20—H20	125.6
C18—Fe2—C21	67.3 (3)	Fe2—C20—H20	125.7
C20—Fe2—C21	40.1 (3)	C22—C21—C20	107.4 (6)
C13—Fe2—C19	150.7 (3)	C22—C21—Fe2	69.5 (3)
C22—Fe2—C19	67.6 (3)	C20—C21—Fe2	69.8 (4)
C14—Fe2—C19	167.8 (3)	C22—C21—H21	126.3
C18—Fe2—C19	40.5 (3)	C20—C21—H21	126.3
C20—Fe2—C19	39.9 (3)	Fe2—C21—H21	126.0
C21—Fe2—C19	67.5 (3)	C18—C22—C21	108.5 (6)
C13—Fe2—C16	67.92 (19)	C18—C22—Fe2	70.3 (4)
C22—Fe2—C16	167.9 (2)	C21—C22—Fe2	70.4 (3)
C14—Fe2—C16	67.9 (2)	C18—C22—H22	125.7
C18—Fe2—C16	131.6 (3)	C21—C22—H22	125.7
C20—Fe2—C16	120.4 (2)	Fe2—C22—H22	125.1
C21—Fe2—C16	151.7 (2)	O5—C23—O6	126.2 (4)
C19—Fe2—C16	111.4 (3)	O5—C23—C24	116.3 (4)
C13—Fe2—C15	68.55 (19)	O6—C23—C24	117.5 (4)
C22—Fe2—C15	149.3 (3)	C23—C24—H24A	109.5
C14—Fe2—C15	40.4 (2)	C23—C24—H24B	109.5
C18—Fe2—C15	169.9 (3)	H24A—C24—H24B	109.5
C20—Fe2—C15	110.1 (2)	C23—C24—H24C	109.5
C21—Fe2—C15	117.5 (3)	H24A—C24—H24C	109.5
C19—Fe2—C15	131.2 (3)	H24B—C24—H24C	109.5
C16—Fe2—C15	40.3 (2)	C26—C25—Fe3	70.2 (3)
C13—Fe2—C17	40.7 (2)	C26—C25—H25	125.7
C22—Fe2—C17	129.1 (2)	Fe3—C25—H25	126.0
C14—Fe2—C17	68.6 (2)	C25—C26—C27	107.5 (6)
C18—Fe2—C17	109.5 (2)	C25—C26—Fe3	69.2 (4)
C20—Fe2—C17	152.3 (3)	C27—C26—Fe3	69.4 (4)
C21—Fe2—C17	166.5 (2)	C25—C26—H26	126.2
C19—Fe2—C17	119.3 (3)	C27—C26—H26	126.2
C16—Fe2—C17	39.9 (2)	Fe3—C26—H26	126.6
C15—Fe2—C17	68.0 (2)	C28—C27—C26	108.0 (5)
C31—Fe3—C28	122.9 (4)	C28—C27—Fe3	68.9 (4)
C31—Fe3—C29	67.1 (4)	C26—C27—Fe3	69.9 (4)
C28—Fe3—C29	159.8 (4)	C28—C27—H27	126.0
C31—Fe3—C32	39.9 (4)	C26—C27—H27	126.0
C28—Fe3—C32	108.7 (4)	Fe3—C27—H27	126.8
C29—Fe3—C32	66.6 (4)	C27—C28—Fe3	70.8 (4)
C31—Fe3—C33	66.7 (4)	C27—C28—H28	125.7
C28—Fe3—C33	124.9 (4)	Fe3—C28—H28	125.1
C29—Fe3—C33	39.0 (4)	C33—C29—C30	110.1 (11)
C32—Fe3—C33	39.7 (4)	C33—C29—Fe3	70.9 (6)
C31—Fe3—C30	41.2 (4)	C30—C29—Fe3	70.4 (6)
C28—Fe3—C30	158.7 (3)	C33—C29—H29	125.0
C29—Fe3—C30	40.2 (4)	C30—C29—H29	125.0
C32—Fe3—C30	68.3 (4)	Fe3—C29—H29	125.3
C33—Fe3—C30	67.2 (4)	C29—C30—C31	104.7 (11)
C31—Fe3—C25	159.4 (4)	C29—C30—Fe3	69.5 (5)
C28—Fe3—C25	68.4 (3)	C31—C30—Fe3	68.4 (5)
C29—Fe3—C25	108.4 (4)	C29—C30—H30	127.7
C32—Fe3—C25	158.9 (3)	C31—C30—H30	127.7
C33—Fe3—C25	123.5 (3)	Fe3—C30—H30	126.0
C30—Fe3—C25	122.2 (4)	C32—C31—C30	108.9 (10)
C31—Fe3—C27	108.2 (4)	C32—C31—Fe3	70.7 (5)
C28—Fe3—C27	40.4 (2)	C30—C31—Fe3	70.4 (5)
C29—Fe3—C27	158.8 (4)	C32—C31—H31	125.5
C32—Fe3—C27	124.1 (4)	C30—C31—H31	125.5
C33—Fe3—C27	160.2 (4)	Fe3—C31—H31	125.0
C30—Fe3—C27	122.5 (4)	C31—C32—C33	107.4 (11)
C25—Fe3—C27	68.3 (3)	C31—C32—Fe3	69.4 (6)
C31—Fe3—C26	123.5 (4)	C33—C32—Fe3	70.4 (6)
C28—Fe3—C26	68.3 (3)	C31—C32—H32	126.3
C29—Fe3—C26	123.2 (4)	C33—C32—H32	126.3
C32—Fe3—C26	159.6 (3)	Fe3—C32—H32	125.5
C33—Fe3—C26	158.4 (4)	C29—C33—C32	108.9 (11)
C30—Fe3—C26	106.8 (4)	C29—C33—Fe3	70.1 (7)
C25—Fe3—C26	40.6 (2)	C32—C33—Fe3	69.9 (6)
C27—Fe3—C26	40.6 (3)	C29—C33—H33	125.6
C1—O1—Cu2	121.7 (3)	C32—C33—H33	125.6
C1—O2—Cu1	121.9 (3)	Fe3—C33—H33	126.1
C12—O3—Cu2	121.7 (3)	O8—C34—O7	125.1 (4)
C12—O4—Cu1	120.6 (3)	O8—C34—C35	117.7 (5)
C23—O5—Cu2	121.2 (3)	O7—C34—C35	117.1 (5)
C23—O6—Cu1	121.5 (3)	C34—C35—H35A	109.5
C34—O7—Cu2	121.8 (3)	C34—C35—H35B	109.5
C34—O8—Cu1	122.4 (3)	H35A—C35—H35B	109.5
C36—O9—Cu2	120.8 (4)	C34—C35—H35C	109.5
C39—O10—Cu1	124.7 (5)	H35A—C35—H35C	109.5
C36—N1—C38	128.5 (8)	H35B—C35—H35C	109.5
C36—N1—C37	117.1 (7)	O9—C36—N1	127.8 (7)
C38—N1—C37	114.3 (7)	O9—C36—H36	116.1
C39—N2—C41	128.1 (8)	N1—C36—H36	116.1
C39—N2—C40	117.2 (6)	N1—C37—H37A	109.5
C41—N2—C40	114.5 (7)	N1—C37—H37B	109.5
O1—C1—O2	125.4 (4)	H37A—C37—H37B	109.5
O1—C1—C2	116.7 (4)	N1—C37—H37C	109.5
O2—C1—C2	117.9 (4)	H37A—C37—H37C	109.5
C6—C2—C3	106.7 (4)	H37B—C37—H37C	109.5
C6—C2—C1	128.8 (5)	N1—C38—H38A	109.5
C3—C2—C1	124.5 (5)	N1—C38—H38B	109.5
C6—C2—Fe1	70.1 (3)	H38A—C38—H38B	109.5
C3—C2—Fe1	68.9 (3)	N1—C38—H38C	109.5
C1—C2—Fe1	125.4 (3)	H38A—C38—H38C	109.5
C4—C3—C2	108.3 (5)	H38B—C38—H38C	109.5
C4—C3—Fe1	71.1 (3)	O10—C39—N2	127.9 (8)
C2—C3—Fe1	69.7 (3)	O10—C39—H39	116.0
C4—C3—H3	125.8	N2—C39—H39	116.0
C2—C3—H3	125.8	N2—C40—H40A	109.5
Fe1—C3—H3	124.9	N2—C40—H40B	109.5
C5—C4—C3	107.9 (5)	H40A—C40—H40B	109.5
C5—C4—Fe1	69.9 (4)	N2—C40—H40C	109.5
C3—C4—Fe1	68.4 (3)	H40A—C40—H40C	109.5
C5—C4—H4	126.0	H40B—C40—H40C	109.5
C3—C4—H4	126.0	N2—C41—H41A	109.5
Fe1—C4—H4	127.2	N2—C41—H41B	109.5
C4—C5—C6	109.0 (5)	H41A—C41—H41B	109.5
C4—C5—Fe1	70.5 (3)	N2—C41—H41C	109.5
C6—C5—Fe1	69.6 (3)	H41A—C41—H41C	109.5
C4—C5—H5	125.5	H41B—C41—H41C	109.5

O8—Cu1—Cu2—O1	−76.80 (15)	C12—C13—C14—C15	175.7 (4)
O4—Cu1—Cu2—O1	−166.96 (15)	Fe2—C13—C14—C15	60.0 (3)
O6—Cu1—Cu2—O1	102.69 (15)	C17—C13—C14—Fe2	−60.9 (3)
O2—Cu1—Cu2—O1	12.35 (15)	C12—C13—C14—Fe2	115.7 (4)
O10—Cu1—Cu2—O1	−29 (6)	C13—Fe2—C14—C15	−118.9 (4)
O8—Cu1—Cu2—O3	102.83 (15)	C22—Fe2—C14—C15	155.0 (3)
O4—Cu1—Cu2—O3	12.67 (14)	C18—Fe2—C14—C15	−173.2 (5)
O6—Cu1—Cu2—O3	−77.68 (14)	C20—Fe2—C14—C15	74.2 (4)
O2—Cu1—Cu2—O3	−168.02 (15)	C21—Fe2—C14—C15	112.8 (4)
O10—Cu1—Cu2—O3	151 (6)	C19—Fe2—C14—C15	51.5 (13)
O8—Cu1—Cu2—O5	−166.64 (15)	C16—Fe2—C14—C15	−37.6 (3)
O4—Cu1—Cu2—O5	103.20 (15)	C17—Fe2—C14—C15	−80.8 (3)
O6—Cu1—Cu2—O5	12.86 (14)	C22—Fe2—C14—C13	−86.1 (3)
O2—Cu1—Cu2—O5	−77.48 (15)	C18—Fe2—C14—C13	−54.3 (6)
O10—Cu1—Cu2—O5	−119 (6)	C20—Fe2—C14—C13	−166.9 (3)
O8—Cu1—Cu2—O7	11.91 (14)	C21—Fe2—C14—C13	−128.3 (3)
O4—Cu1—Cu2—O7	−78.25 (15)	C19—Fe2—C14—C13	170.4 (12)
O6—Cu1—Cu2—O7	−168.59 (14)	C16—Fe2—C14—C13	81.3 (3)
O2—Cu1—Cu2—O7	101.07 (15)	C15—Fe2—C14—C13	118.9 (4)
O10—Cu1—Cu2—O7	60 (6)	C17—Fe2—C14—C13	38.1 (3)
O8—Cu1—Cu2—O9	93.1 (12)	C13—C14—C15—C16	0.4 (6)
O4—Cu1—Cu2—O9	2.9 (12)	Fe2—C14—C15—C16	59.4 (4)
O6—Cu1—Cu2—O9	−87.4 (12)	C13—C14—C15—Fe2	−59.0 (3)
O2—Cu1—Cu2—O9	−177.8 (12)	C13—Fe2—C15—C14	38.4 (3)
O10—Cu1—Cu2—O9	141 (6)	C22—Fe2—C15—C14	−48.2 (5)
O3—Cu2—O1—C1	−16.8 (9)	C18—Fe2—C15—C14	159.9 (13)
O5—Cu2—O1—C1	69.3 (4)	C20—Fe2—C15—C14	−127.3 (4)
O7—Cu2—O1—C1	−98.7 (4)	C21—Fe2—C15—C14	−84.0 (4)
O9—Cu2—O1—C1	165.9 (4)	C19—Fe2—C15—C14	−167.3 (4)
Cu1—Cu2—O1—C1	−15.0 (4)	C16—Fe2—C15—C14	119.1 (4)
O8—Cu1—O2—C1	70.2 (4)	C17—Fe2—C15—C14	82.4 (3)
O4—Cu1—O2—C1	−11.1 (9)	C13—Fe2—C15—C16	−80.7 (3)
O6—Cu1—O2—C1	−97.7 (4)	C22—Fe2—C15—C16	−167.3 (4)
O10—Cu1—O2—C1	165.0 (4)	C14—Fe2—C15—C16	−119.1 (4)
Cu2—Cu1—O2—C1	−14.3 (4)	C18—Fe2—C15—C16	40.8 (15)
O1—Cu2—O3—C12	−16.2 (9)	C20—Fe2—C15—C16	113.6 (4)
O5—Cu2—O3—C12	−102.3 (3)	C21—Fe2—C15—C16	156.9 (3)
O7—Cu2—O3—C12	65.5 (3)	C19—Fe2—C15—C16	73.6 (5)
O9—Cu2—O3—C12	161.2 (3)	C17—Fe2—C15—C16	−36.7 (3)
Cu1—Cu2—O3—C12	−18.0 (3)	C14—C15—C16—C17	0.3 (6)
O8—Cu1—O4—C12	−96.2 (3)	Fe2—C15—C16—C17	59.3 (4)
O6—Cu1—O4—C12	71.6 (3)	C14—C15—C16—Fe2	−59.0 (4)
O2—Cu1—O4—C12	−15.0 (9)	C13—Fe2—C16—C17	−37.9 (3)
O10—Cu1—O4—C12	168.8 (3)	C22—Fe2—C16—C17	27.4 (13)
Cu2—Cu1—O4—C12	−11.9 (3)	C14—Fe2—C16—C17	−82.6 (3)
O1—Cu2—O5—C23	−98.9 (4)	C18—Fe2—C16—C17	68.6 (5)
O3—Cu2—O5—C23	69.5 (4)	C20—Fe2—C16—C17	154.0 (4)
O7—Cu2—O5—C23	−20.6 (9)	C21—Fe2—C16—C17	−167.4 (5)
O9—Cu2—O5—C23	161.3 (3)	C19—Fe2—C16—C17	110.5 (4)
Cu1—Cu2—O5—C23	−13.8 (3)	C15—Fe2—C16—C17	−120.3 (4)
O8—Cu1—O6—C23	−14.3 (8)	C13—Fe2—C16—C15	82.4 (3)
O4—Cu1—O6—C23	−101.3 (3)	C22—Fe2—C16—C15	147.7 (11)
O2—Cu1—O6—C23	66.1 (3)	C14—Fe2—C16—C15	37.7 (3)
O10—Cu1—O6—C23	162.5 (3)	C18—Fe2—C16—C15	−171.1 (4)
Cu2—Cu1—O6—C23	−16.7 (3)	C20—Fe2—C16—C15	−85.7 (4)
O1—Cu2—O7—C34	70.8 (4)	C21—Fe2—C16—C15	−47.2 (6)
O3—Cu2—O7—C34	−97.7 (4)	C19—Fe2—C16—C15	−129.2 (4)
O5—Cu2—O7—C34	−7.7 (9)	C17—Fe2—C16—C15	120.3 (4)
O9—Cu2—O7—C34	170.4 (4)	C15—C16—C17—C13	−0.9 (6)
Cu1—Cu2—O7—C34	−14.5 (4)	Fe2—C16—C17—C13	58.2 (3)
O4—Cu1—O8—C34	70.5 (4)	C15—C16—C17—Fe2	−59.2 (4)
O6—Cu1—O8—C34	−16.4 (9)	C14—C13—C17—C16	1.2 (5)
O2—Cu1—O8—C34	−97.0 (4)	C12—C13—C17—C16	−175.5 (4)
O10—Cu1—O8—C34	166.7 (4)	Fe2—C13—C17—C16	−59.2 (4)
Cu2—Cu1—O8—C34	−14.1 (4)	C14—C13—C17—Fe2	60.3 (3)
O1—Cu2—O9—C36	160.3 (4)	C12—C13—C17—Fe2	−116.3 (4)
O3—Cu2—O9—C36	−19.1 (5)	C13—Fe2—C17—C16	119.4 (4)
O5—Cu2—O9—C36	−109.2 (5)	C22—Fe2—C17—C16	−172.9 (4)
O7—Cu2—O9—C36	71.2 (5)	C14—Fe2—C17—C16	80.7 (3)
Cu1—Cu2—O9—C36	−9.5 (15)	C18—Fe2—C17—C16	−132.4 (4)
O8—Cu1—O10—C39	98.9 (5)	C20—Fe2—C17—C16	−54.4 (7)
O4—Cu1—O10—C39	−171.0 (5)	C21—Fe2—C17—C16	153.8 (10)
O6—Cu1—O10—C39	−80.5 (5)	C19—Fe2—C17—C16	−88.9 (4)
O2—Cu1—O10—C39	9.9 (5)	C15—Fe2—C17—C16	37.1 (3)
Cu2—Cu1—O10—C39	51 (6)	C22—Fe2—C17—C13	67.8 (4)
Cu2—O1—C1—O2	9.0 (7)	C14—Fe2—C17—C13	−38.7 (3)
Cu2—O1—C1—C2	−170.3 (3)	C18—Fe2—C17—C13	108.2 (4)
Cu1—O2—C1—O1	7.9 (7)	C20—Fe2—C17—C13	−173.8 (5)
Cu1—O2—C1—C2	−172.8 (3)	C21—Fe2—C17—C13	34.4 (11)
O1—C1—C2—C6	−176.9 (5)	C19—Fe2—C17—C13	151.7 (4)
O2—C1—C2—C6	3.8 (8)	C16—Fe2—C17—C13	−119.4 (4)
O1—C1—C2—C3	2.4 (7)	C15—Fe2—C17—C13	−82.3 (3)
O2—C1—C2—C3	−177.0 (5)	C13—Fe2—C18—C22	−84.5 (4)
O1—C1—C2—Fe1	−84.9 (6)	C14—Fe2—C18—C22	−47.6 (6)
O2—C1—C2—Fe1	95.7 (5)	C20—Fe2—C18—C22	81.3 (4)
C10—Fe1—C2—C6	152.4 (4)	C21—Fe2—C18—C22	37.7 (3)
C3—Fe1—C2—C6	−117.9 (5)	C19—Fe2—C18—C22	119.1 (6)
C11—Fe1—C2—C6	109.9 (4)	C16—Fe2—C18—C22	−167.6 (3)
C8—Fe1—C2—C6	51.1 (15)	C15—Fe2—C18—C22	158.0 (13)
C7—Fe1—C2—C6	71.2 (4)	C17—Fe2—C18—C22	−128.3 (3)
C9—Fe1—C2—C6	−173.6 (5)	C13—Fe2—C18—C19	156.5 (4)
C5—Fe1—C2—C6	−37.5 (4)	C22—Fe2—C18—C19	−119.1 (6)
C4—Fe1—C2—C6	−80.2 (4)	C14—Fe2—C18—C19	−166.7 (5)
C10—Fe1—C2—C3	−89.7 (4)	C20—Fe2—C18—C19	−37.8 (4)
C11—Fe1—C2—C3	−132.3 (4)	C21—Fe2—C18—C19	−81.4 (5)
C8—Fe1—C2—C3	169.0 (13)	C16—Fe2—C18—C19	73.3 (5)
C7—Fe1—C2—C3	−171.0 (4)	C15—Fe2—C18—C19	38.9 (16)
C9—Fe1—C2—C3	−55.8 (6)	C17—Fe2—C18—C19	112.6 (4)
C6—Fe1—C2—C3	117.9 (5)	C22—C18—C19—C20	0.4 (7)
C5—Fe1—C2—C3	80.4 (4)	Fe2—C18—C19—C20	60.0 (5)
C4—Fe1—C2—C3	37.7 (3)	C22—C18—C19—Fe2	−59.6 (4)
C10—Fe1—C2—C1	28.4 (5)	C13—Fe2—C19—C20	−165.1 (4)
C3—Fe1—C2—C1	118.1 (6)	C22—Fe2—C19—C20	−80.8 (4)
C11—Fe1—C2—C1	−14.2 (5)	C14—Fe2—C19—C20	28.0 (15)
C8—Fe1—C2—C1	−72.9 (15)	C18—Fe2—C19—C20	−118.1 (6)
C7—Fe1—C2—C1	−52.9 (6)	C21—Fe2—C19—C20	−37.3 (4)
C9—Fe1—C2—C1	62.3 (7)	C16—Fe2—C19—C20	112.2 (4)
C6—Fe1—C2—C1	−124.0 (6)	C15—Fe2—C19—C20	70.3 (5)
C5—Fe1—C2—C1	−161.5 (5)	C17—Fe2—C19—C20	155.7 (4)
C4—Fe1—C2—C1	155.8 (5)	C13—Fe2—C19—C18	−46.9 (7)
C6—C2—C3—C4	−0.7 (6)	C22—Fe2—C19—C18	37.3 (4)
C1—C2—C3—C4	179.9 (5)	C14—Fe2—C19—C18	146.1 (11)
Fe1—C2—C3—C4	−61.0 (4)	C20—Fe2—C19—C18	118.1 (6)
C6—C2—C3—Fe1	60.2 (4)	C21—Fe2—C19—C18	80.9 (5)
C1—C2—C3—Fe1	−119.2 (5)	C16—Fe2—C19—C18	−129.7 (4)
C10—Fe1—C3—C4	−134.1 (4)	C15—Fe2—C19—C18	−171.5 (4)
C11—Fe1—C3—C4	−173.1 (4)	C17—Fe2—C19—C18	−86.1 (5)
C2—Fe1—C3—C4	118.7 (5)	C18—C19—C20—C21	−0.1 (7)
C8—Fe1—C3—C4	−57.7 (7)	Fe2—C19—C20—C21	59.6 (4)
C7—Fe1—C3—C4	161.2 (15)	C18—C19—C20—Fe2	−59.7 (4)
C9—Fe1—C3—C4	−90.5 (5)	C13—Fe2—C20—C19	147.3 (9)
C6—Fe1—C3—C4	80.4 (4)	C22—Fe2—C20—C19	81.9 (5)
C5—Fe1—C3—C4	36.7 (4)	C14—Fe2—C20—C19	−172.6 (4)
C10—Fe1—C3—C2	107.2 (4)	C18—Fe2—C20—C19	38.4 (5)
C11—Fe1—C3—C2	68.2 (4)	C21—Fe2—C20—C19	119.7 (6)
C8—Fe1—C3—C2	−176.4 (5)	C16—Fe2—C20—C19	−87.6 (5)
C7—Fe1—C3—C2	42.5 (17)	C15—Fe2—C20—C19	−131.0 (5)
C9—Fe1—C3—C2	150.7 (3)	C17—Fe2—C20—C19	−50.4 (7)
C6—Fe1—C3—C2	−38.3 (3)	C13—Fe2—C20—C21	27.6 (12)
C5—Fe1—C3—C2	−82.0 (3)	C22—Fe2—C20—C21	−37.8 (4)
C4—Fe1—C3—C2	−118.7 (5)	C14—Fe2—C20—C21	67.7 (5)
C2—C3—C4—C5	1.1 (6)	C18—Fe2—C20—C21	−81.3 (5)
Fe1—C3—C4—C5	−58.9 (4)	C19—Fe2—C20—C21	−119.7 (6)
C2—C3—C4—Fe1	60.1 (4)	C16—Fe2—C20—C21	152.7 (4)
C10—Fe1—C4—C5	−173.9 (4)	C15—Fe2—C20—C21	109.2 (4)
C3—Fe1—C4—C5	119.8 (5)	C17—Fe2—C20—C21	−170.1 (4)
C11—Fe1—C4—C5	150.9 (15)	C19—C20—C21—C22	−0.2 (7)
C2—Fe1—C4—C5	81.3 (4)	Fe2—C20—C21—C22	59.5 (4)
C8—Fe1—C4—C5	−90.2 (4)	C19—C20—C21—Fe2	−59.8 (5)
C7—Fe1—C4—C5	−53.9 (7)	C13—Fe2—C21—C22	69.2 (5)
C9—Fe1—C4—C5	−133.0 (4)	C14—Fe2—C21—C22	110.1 (4)
C6—Fe1—C4—C5	37.3 (3)	C18—Fe2—C21—C22	−37.5 (4)
C10—Fe1—C4—C3	66.3 (5)	C20—Fe2—C21—C22	−118.6 (6)
C11—Fe1—C4—C3	31.1 (17)	C19—Fe2—C21—C22	−81.5 (5)
C2—Fe1—C4—C3	−38.5 (3)	C16—Fe2—C21—C22	−175.2 (5)
C8—Fe1—C4—C3	149.9 (4)	C15—Fe2—C21—C22	152.4 (4)
C7—Fe1—C4—C3	−173.7 (5)	C17—Fe2—C21—C22	41.4 (12)
C9—Fe1—C4—C3	107.2 (4)	C13—Fe2—C21—C20	−172.2 (4)
C6—Fe1—C4—C3	−82.5 (4)	C22—Fe2—C21—C20	118.6 (6)
C5—Fe1—C4—C3	−119.8 (5)	C14—Fe2—C21—C20	−131.3 (4)
C3—C4—C5—C6	−1.1 (7)	C18—Fe2—C21—C20	81.1 (5)
Fe1—C4—C5—C6	−59.0 (4)	C19—Fe2—C21—C20	37.0 (4)
C3—C4—C5—Fe1	58.0 (4)	C16—Fe2—C21—C20	−56.6 (7)
C10—Fe1—C5—C4	28.4 (17)	C15—Fe2—C21—C20	−89.0 (5)
C3—Fe1—C5—C4	−37.5 (3)	C17—Fe2—C21—C20	160.0 (9)
C11—Fe1—C5—C4	−170.4 (5)	C19—C18—C22—C21	−0.5 (7)
C2—Fe1—C5—C4	−82.3 (4)	Fe2—C18—C22—C21	−60.3 (4)
C8—Fe1—C5—C4	108.4 (4)	C19—C18—C22—Fe2	59.8 (4)
C7—Fe1—C5—C4	151.9 (4)	C20—C21—C22—C18	0.5 (7)
C9—Fe1—C5—C4	67.9 (5)	Fe2—C21—C22—C18	60.2 (4)
C6—Fe1—C5—C4	−120.1 (5)	C20—C21—C22—Fe2	−59.8 (4)
C10—Fe1—C5—C6	148.5 (15)	C13—Fe2—C22—C18	111.6 (4)
C3—Fe1—C5—C6	82.6 (4)	C14—Fe2—C22—C18	155.0 (4)
C11—Fe1—C5—C6	−50.3 (7)	C20—Fe2—C22—C18	−81.2 (5)
C2—Fe1—C5—C6	37.8 (4)	C21—Fe2—C22—C18	−119.0 (5)
C8—Fe1—C5—C6	−131.5 (4)	C19—Fe2—C22—C18	−37.9 (4)
C7—Fe1—C5—C6	−88.0 (5)	C16—Fe2—C22—C18	50.1 (13)
C9—Fe1—C5—C6	−172.0 (4)	C15—Fe2—C22—C18	−172.6 (4)
C4—Fe1—C5—C6	120.1 (5)	C17—Fe2—C22—C18	72.5 (5)
C4—C5—C6—C2	0.6 (7)	C13—Fe2—C22—C21	−129.4 (4)
Fe1—C5—C6—C2	−59.0 (4)	C14—Fe2—C22—C21	−86.0 (4)
C4—C5—C6—Fe1	59.6 (4)	C18—Fe2—C22—C21	119.0 (5)
C3—C2—C6—C5	0.1 (6)	C20—Fe2—C22—C21	37.8 (4)
C1—C2—C6—C5	179.5 (5)	C19—Fe2—C22—C21	81.1 (5)
Fe1—C2—C6—C5	59.5 (4)	C16—Fe2—C22—C21	169.1 (10)
C3—C2—C6—Fe1	−59.5 (4)	C15—Fe2—C22—C21	−53.5 (6)
C1—C2—C6—Fe1	119.9 (5)	C17—Fe2—C22—C21	−168.5 (4)
C10—Fe1—C6—C5	−170.7 (5)	Cu2—O5—C23—O6	5.5 (6)
C3—Fe1—C6—C5	−80.4 (4)	Cu2—O5—C23—C24	−174.2 (3)
C11—Fe1—C6—C5	153.8 (4)	Cu1—O6—C23—O5	12.0 (6)
C2—Fe1—C6—C5	−119.3 (5)	Cu1—O6—C23—C24	−168.3 (3)
C8—Fe1—C6—C5	71.2 (5)	C31—Fe3—C25—C26	−46.1 (12)
C7—Fe1—C6—C5	110.2 (4)	C28—Fe3—C25—C26	81.4 (4)
C9—Fe1—C6—C5	40 (2)	C29—Fe3—C25—C26	−119.9 (5)
C4—Fe1—C6—C5	−36.6 (4)	C32—Fe3—C25—C26	167.6 (10)
C10—Fe1—C6—C2	−51.4 (6)	C33—Fe3—C25—C26	−160.2 (5)
C3—Fe1—C6—C2	38.9 (3)	C30—Fe3—C25—C26	−77.8 (6)
C11—Fe1—C6—C2	−86.9 (4)	C27—Fe3—C25—C26	37.8 (4)
C8—Fe1—C6—C2	−169.5 (4)	Fe3—C25—C26—C27	−59.1 (5)
C7—Fe1—C6—C2	−130.5 (4)	C31—Fe3—C26—C25	162.3 (5)
C9—Fe1—C6—C2	158.8 (17)	C28—Fe3—C26—C25	−81.8 (4)
C5—Fe1—C6—C2	119.3 (5)	C29—Fe3—C26—C25	79.4 (5)
C4—Fe1—C6—C2	82.7 (4)	C32—Fe3—C26—C25	−167.1 (10)
C10—Fe1—C7—C8	81.0 (5)	C33—Fe3—C26—C25	50.0 (11)
C3—Fe1—C7—C8	149.2 (15)	C30—Fe3—C26—C25	120.3 (5)
C11—Fe1—C7—C8	118.7 (6)	C27—Fe3—C26—C25	−119.1 (6)
C2—Fe1—C7—C8	−174.7 (4)	C31—Fe3—C26—C27	−78.6 (6)
C9—Fe1—C7—C8	36.6 (4)	C28—Fe3—C26—C27	37.3 (4)
C6—Fe1—C7—C8	−133.8 (4)	C29—Fe3—C26—C27	−161.5 (4)
C5—Fe1—C7—C8	−90.4 (5)	C32—Fe3—C26—C27	−48.1 (12)
C4—Fe1—C7—C8	−54.8 (8)	C33—Fe3—C26—C27	169.1 (9)
C10—Fe1—C7—C11	−37.7 (4)	C30—Fe3—C26—C27	−120.7 (5)
C3—Fe1—C7—C11	30.5 (18)	C25—Fe3—C26—C27	119.1 (6)
C2—Fe1—C7—C11	66.6 (5)	C25—C26—C27—C28	0.5 (8)
C8—Fe1—C7—C11	−118.7 (6)	Fe3—C26—C27—C28	−58.5 (5)
C9—Fe1—C7—C11	−82.0 (5)	C25—C26—C27—Fe3	59.0 (5)
C6—Fe1—C7—C11	107.6 (4)	C31—Fe3—C27—C28	−119.8 (5)
C5—Fe1—C7—C11	151.0 (4)	C29—Fe3—C27—C28	166.8 (9)
C4—Fe1—C7—C11	−173.4 (5)	C32—Fe3—C27—C28	−78.6 (5)
C11—C7—C8—C9	−0.4 (8)	C33—Fe3—C27—C28	−48.5 (11)
Fe1—C7—C8—C9	−59.8 (5)	C30—Fe3—C27—C28	−162.9 (5)
C11—C7—C8—Fe1	59.3 (5)	C25—Fe3—C27—C28	81.9 (4)
C10—Fe1—C8—C9	38.6 (4)	C26—Fe3—C27—C28	119.6 (5)
C3—Fe1—C8—C9	−49.7 (7)	C31—Fe3—C27—C26	120.6 (5)
C11—Fe1—C8—C9	82.3 (5)	C28—Fe3—C27—C26	−119.6 (5)
C2—Fe1—C8—C9	144.2 (13)	C29—Fe3—C27—C26	47.2 (10)
C7—Fe1—C8—C9	120.4 (6)	C32—Fe3—C27—C26	161.8 (5)
C6—Fe1—C8—C9	−172.3 (4)	C33—Fe3—C27—C26	−168.1 (9)
C5—Fe1—C8—C9	−131.2 (5)	C30—Fe3—C27—C26	77.5 (5)
C4—Fe1—C8—C9	−88.1 (5)	C25—Fe3—C27—C26	−37.8 (4)
C10—Fe1—C8—C7	−81.8 (5)	C26—C27—C28—Fe3	59.2 (5)
C3—Fe1—C8—C7	−170.1 (5)	C31—Fe3—C28—C27	79.2 (6)
C11—Fe1—C8—C7	−38.1 (4)	C29—Fe3—C28—C27	−166.1 (10)
C2—Fe1—C8—C7	23.8 (16)	C32—Fe3—C28—C27	121.0 (5)
C9—Fe1—C8—C7	−120.4 (6)	C33—Fe3—C28—C27	162.0 (5)
C6—Fe1—C8—C7	67.3 (5)	C30—Fe3—C28—C27	43.0 (11)
C5—Fe1—C8—C7	108.5 (5)	C25—Fe3—C28—C27	−81.4 (4)
C4—Fe1—C8—C7	151.6 (4)	C26—Fe3—C28—C27	−37.5 (4)
C7—C8—C9—C10	0.8 (8)	C31—Fe3—C29—C33	80.7 (7)
Fe1—C8—C9—C10	−58.9 (4)	C28—Fe3—C29—C33	−43.5 (13)
C7—C8—C9—Fe1	59.7 (5)	C32—Fe3—C29—C33	37.1 (6)
C10—Fe1—C9—C8	−118.3 (6)	C30—Fe3—C29—C33	120.6 (9)
C3—Fe1—C9—C8	153.6 (4)	C25—Fe3—C29—C33	−120.9 (6)
C11—Fe1—C9—C8	−80.7 (5)	C27—Fe3—C29—C33	161.9 (8)
C2—Fe1—C9—C8	−169.0 (4)	C26—Fe3—C29—C33	−163.3 (5)
C7—Fe1—C9—C8	−36.8 (4)	C31—Fe3—C29—C30	−39.9 (7)
C6—Fe1—C9—C8	37 (2)	C28—Fe3—C29—C30	−164.1 (9)
C5—Fe1—C9—C8	71.0 (6)	C32—Fe3—C29—C30	−83.5 (7)
C4—Fe1—C9—C8	109.9 (5)	C33—Fe3—C29—C30	−120.6 (9)
C3—Fe1—C9—C10	−88.2 (5)	C25—Fe3—C29—C30	118.5 (6)
C11—Fe1—C9—C10	37.5 (4)	C27—Fe3—C29—C30	41.3 (13)
C2—Fe1—C9—C10	−50.7 (7)	C26—Fe3—C29—C30	76.1 (7)
C8—Fe1—C9—C10	118.3 (6)	C33—C29—C30—C31	−0.3 (10)
C7—Fe1—C9—C10	81.4 (5)	Fe3—C29—C30—C31	59.7 (6)
C6—Fe1—C9—C10	155.6 (17)	C33—C29—C30—Fe3	−60.0 (7)
C5—Fe1—C9—C10	−170.7 (4)	C31—Fe3—C30—C29	116.1 (10)
C4—Fe1—C9—C10	−131.8 (4)	C28—Fe3—C30—C29	164.9 (9)
C8—C9—C10—C11	−0.8 (7)	C32—Fe3—C30—C29	79.0 (7)
Fe1—C9—C10—C11	−60.4 (5)	C33—Fe3—C30—C29	36.0 (6)
C8—C9—C10—Fe1	59.6 (5)	C25—Fe3—C30—C29	−80.3 (7)
C3—Fe1—C10—C11	−132.2 (4)	C27—Fe3—C30—C29	−163.5 (6)
C2—Fe1—C10—C11	−88.1 (4)	C26—Fe3—C30—C29	−121.9 (7)
C8—Fe1—C10—C11	81.3 (5)	C28—Fe3—C30—C31	48.9 (13)
C7—Fe1—C10—C11	37.9 (4)	C29—Fe3—C30—C31	−116.1 (10)
C9—Fe1—C10—C11	118.9 (6)	C32—Fe3—C30—C31	−37.0 (6)
C6—Fe1—C10—C11	−53.9 (7)	C33—Fe3—C30—C31	−80.1 (7)
C5—Fe1—C10—C11	165.1 (15)	C25—Fe3—C30—C31	163.7 (6)
C4—Fe1—C10—C11	−170.9 (4)	C27—Fe3—C30—C31	80.4 (7)
C3—Fe1—C10—C9	109.0 (5)	C26—Fe3—C30—C31	122.0 (6)
C11—Fe1—C10—C9	−118.9 (6)	C29—C30—C31—C32	0.0 (10)
C2—Fe1—C10—C9	153.0 (4)	Fe3—C30—C31—C32	60.5 (6)
C8—Fe1—C10—C9	−37.5 (5)	C29—C30—C31—Fe3	−60.4 (6)
C7—Fe1—C10—C9	−80.9 (5)	C28—Fe3—C31—C32	79.7 (7)
C6—Fe1—C10—C9	−172.8 (5)	C29—Fe3—C31—C32	−80.4 (7)
C5—Fe1—C10—C9	46.2 (17)	C33—Fe3—C31—C32	−37.8 (7)
C4—Fe1—C10—C9	70.2 (5)	C30—Fe3—C31—C32	−119.3 (10)
C9—C10—C11—C7	0.5 (7)	C25—Fe3—C31—C32	−161.8 (9)
Fe1—C10—C11—C7	−59.9 (5)	C27—Fe3—C31—C32	121.8 (6)
C9—C10—C11—Fe1	60.5 (5)	C26—Fe3—C31—C32	164.0 (6)
C8—C7—C11—C10	−0.1 (8)	C28—Fe3—C31—C30	−160.9 (6)
Fe1—C7—C11—C10	59.5 (5)	C29—Fe3—C31—C30	39.0 (7)
C8—C7—C11—Fe1	−59.6 (5)	C32—Fe3—C31—C30	119.3 (10)
C3—Fe1—C11—C10	67.9 (5)	C33—Fe3—C31—C30	81.5 (7)
C2—Fe1—C11—C10	108.0 (4)	C25—Fe3—C31—C30	−42.5 (14)
C8—Fe1—C11—C10	−81.2 (5)	C27—Fe3—C31—C30	−118.9 (6)
C7—Fe1—C11—C10	−118.8 (6)	C26—Fe3—C31—C30	−76.7 (7)
C9—Fe1—C11—C10	−38.2 (4)	C30—C31—C32—C33	0.2 (10)
C6—Fe1—C11—C10	151.1 (4)	Fe3—C31—C32—C33	60.5 (6)
C5—Fe1—C11—C10	−175.2 (5)	C30—C31—C32—Fe3	−60.3 (6)
C4—Fe1—C11—C10	41.7 (17)	C28—Fe3—C32—C31	−119.3 (6)
C10—Fe1—C11—C7	118.8 (6)	C29—Fe3—C32—C31	81.8 (7)
C3—Fe1—C11—C7	−173.3 (4)	C33—Fe3—C32—C31	118.2 (10)
C2—Fe1—C11—C7	−133.2 (4)	C30—Fe3—C32—C31	38.2 (7)
C8—Fe1—C11—C7	37.6 (5)	C25—Fe3—C32—C31	162.3 (9)
C9—Fe1—C11—C7	80.7 (5)	C27—Fe3—C32—C31	−77.2 (7)
C6—Fe1—C11—C7	−90.1 (5)	C26—Fe3—C32—C31	−41.4 (14)
C5—Fe1—C11—C7	−56.4 (7)	C31—Fe3—C32—C33	−118.2 (10)
C4—Fe1—C11—C7	160.5 (14)	C28—Fe3—C32—C33	122.5 (6)
Cu2—O3—C12—O4	15.3 (6)	C29—Fe3—C32—C33	−36.4 (6)
Cu2—O3—C12—C13	−163.7 (3)	C30—Fe3—C32—C33	−80.1 (7)
Cu1—O4—C12—O3	2.0 (6)	C25—Fe3—C32—C33	44.0 (14)
Cu1—O4—C12—C13	−179.0 (3)	C27—Fe3—C32—C33	164.6 (6)
O3—C12—C13—C17	170.3 (4)	C26—Fe3—C32—C33	−159.6 (9)
O4—C12—C13—C17	−8.8 (7)	C30—C29—C33—C32	0.4 (10)
O3—C12—C13—C14	−5.8 (7)	Fe3—C29—C33—C32	−59.3 (6)
O4—C12—C13—C14	175.1 (4)	C30—C29—C33—Fe3	59.7 (7)
O3—C12—C13—Fe2	81.5 (5)	C31—C32—C33—C29	−0.4 (10)
O4—C12—C13—Fe2	−97.5 (4)	Fe3—C32—C33—C29	59.4 (7)
C22—Fe2—C13—C17	−131.4 (3)	C31—C32—C33—Fe3	−59.8 (6)
C14—Fe2—C13—C17	118.2 (4)	C31—Fe3—C33—C29	−82.0 (7)
C18—Fe2—C13—C17	−89.6 (4)	C28—Fe3—C33—C29	163.2 (5)
C20—Fe2—C13—C17	167.5 (10)	C32—Fe3—C33—C29	−120.0 (9)
C21—Fe2—C13—C17	−170.4 (3)	C30—Fe3—C33—C29	−37.0 (6)
C19—Fe2—C13—C17	−57.6 (6)	C25—Fe3—C33—C29	77.5 (7)
C16—Fe2—C13—C17	37.1 (3)	C27—Fe3—C33—C29	−160.6 (8)
C15—Fe2—C13—C17	80.7 (3)	C26—Fe3—C33—C29	40.8 (12)
C22—Fe2—C13—C14	110.3 (3)	C31—Fe3—C33—C32	38.0 (6)
C18—Fe2—C13—C14	152.1 (4)	C28—Fe3—C33—C32	−76.9 (7)
C20—Fe2—C13—C14	49.3 (11)	C29—Fe3—C33—C32	120.0 (9)
C21—Fe2—C13—C14	71.4 (4)	C30—Fe3—C33—C32	82.9 (7)
C19—Fe2—C13—C14	−175.8 (5)	C25—Fe3—C33—C32	−162.5 (6)
C16—Fe2—C13—C14	−81.1 (3)	C27—Fe3—C33—C32	−40.6 (13)
C15—Fe2—C13—C14	−37.5 (3)	C26—Fe3—C33—C32	160.8 (8)
C17—Fe2—C13—C14	−118.2 (4)	Cu1—O8—C34—O7	7.6 (7)
C22—Fe2—C13—C12	−10.2 (4)	Cu1—O8—C34—C35	−173.9 (4)
C14—Fe2—C13—C12	−120.6 (5)	Cu2—O7—C34—O8	8.8 (7)
C18—Fe2—C13—C12	31.6 (5)	Cu2—O7—C34—C35	−169.7 (4)
C20—Fe2—C13—C12	−71.3 (11)	Cu2—O9—C36—N1	175.1 (5)
C21—Fe2—C13—C12	−49.2 (5)	C38—N1—C36—O9	−178.8 (7)
C19—Fe2—C13—C12	63.6 (7)	C37—N1—C36—O9	−2.3 (11)
C16—Fe2—C13—C12	158.3 (4)	Cu1—O10—C39—N2	−176.0 (5)
C15—Fe2—C13—C12	−158.1 (5)	C41—N2—C39—O10	177.9 (7)
C17—Fe2—C13—C12	121.2 (5)	C40—N2—C39—O10	3.4 (10)
C17—C13—C14—C15	−1.0 (5)

Experimental details

Crystal data
Chemical formula	[Cu₂Fe₃(C₅H₅)₃(C₂H₃O₂)(C₆H₄O₂)₃(C₃H₇NO)₂]_0.84 [Cu₂Fe₂(C₅H₅)₂(C₂H₃O₂)₂(C₆H₄O₂)₂(C₃H₇NO)₂]_0.16
M_r	992.40
Crystal system, space group	Triclinic, P1
Temperature (K)	298
a, b, c (Å)	10.948 (2), 13.548 (3), 15.828 (3)
α, β, γ (°)	108.96 (3), 94.57 (3), 110.33 (3)
V (Å³)	2032.3 (10)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	2.08
Crystal size (mm)	0.30 × 0.26 × 0.26

Data collection
Diffractometer	Rigaku R-AXIS RAPID diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.567, 0.607
No. of measured, independent and observed [I > 2σ(I)] reflections	19821, 9106, 6613
R_int	0.045
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.053, 0.155, 1.06
No. of reflections	9106
No. of parameters	488
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.86, −0.76

Computer programs: RAPID-AUTO (Rigaku, 1998), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL/PC (Sheldrick, 1993).

References

Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
Luo, J.-H., Huang, C.-C., Huang, X.-H. & Wang, J.-G. (2008). Acta Cryst. C64, m121–m122. Web of Science CSD CrossRef CAS IUCr Journals Google Scholar
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan. Google Scholar
Sheldrick, G. M. (1993). SHELXTL/PC. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar

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ISSN: 2053-2296

Volume 66| Part 4| April 2010| Pages e11-e12

doi:10.1107/S0108270110009443

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