[N,N′-Bis(2,6-diisopropyl­phenyl)acenaphthene-1,2-diimine-1κ²N,N′]hepta­carbonyl-1κC,2κ³C,3κ³C-di-μ₃-tellurido-triiiron(II)(2 Fe—Fe)

The sterically hindered title complex, [Fe₃Te₂(C₃₆H₄₀N₂)(CO)₇], was obtained by substitution of two carbonyl groups in the [Fe₃(μ₃-Te)₂(CO)₉] cluster by the bulky redox-active N,N′-bis­(2,6-diisopropyl­phenyl)­acenaphthene-1,2-diimine (dpp-BIAN) ligand. The asymmetric unit contains two mol­ecules of the same geometry. The C=N bond lengths in dpp-BIAN indicate a rather low level of electron transfer from the cluster core to the dpp-BIAN ligand.

S1. Comment

Iron chalcogenide carbonyl clusters (ICCCs) attract a great deal of interest because of their similarity to the active subsites of [FeFe]-hydrogenase and related biological systems (Groysman & Holm, 2009; Tard & Pickett, 2009; Harb et al., 2011; Song, Gai et al., 2009). Recently, interest in ICCCs has increased due to the demonstration of catalytic activity in some complexes based on the {Fe₂S₂(CO)₆} group towards photoreduction of H⁺ to H₂ (Song et al., 2007, 2010; Song, Yan et al., 2009; Gao et al., 2007). The molecules of these catalytically active complexes contain the {Fe₂S₂(CO)₆} group coupled with a redox-active organic or organometallic ligand. Related compounds containing Se and Te have not yet been considered, but knowledge of their synthesis and structure is desirable. The structure of [Fe₃(µ₃-Te)₂(CO)₉], (I) (Hieber & Grube, 1958), was determined previously at 170 K using reflection data up to 2θ = 45° (Schumann et al., 1982). It was recently redetermined by us with higher precision (Piryazev & Ogienko, 2012). We describe here the structure of its derivative, the title compound, [Fe₃(µ₃-Te)₂(dpp-BIAN)(CO)₇] [dpp-BIAN is N,N'-bis(2,6-diisopropylphenyl)acenaphthene-1,2-diimine], (II), containing the redox-active dpp-BIAN ligand (Fedushkin et al., 2003). Compound (II) was prepared by direct ligand substitution in (I).

The asymmetric unit of (II) contains two molecules with very similar geometry, labelled A and B (Table 1). The bulky dpp-BIAN ligand in (II) (Fig. 1) interacts with the carbonyl groups of the trinuclear iron cluster and sterically hinders the resulting complex. Two types of shortened intramolecular contacts appear. The first group of contacts are between the H atoms of the Me₂CH methylene groups of dpp-BIAN and the C atom of one of the carbonyl groups of the apical Fe(CO)₃ group (C3A···H17A = 2.42, C3A···H37A = 2.56, C2B···H20A = 2.62 and C2B···H40A = 2.55 Å). The second type of contacts, between one H atom of the methyl groups of dpp-BIAN and the terminal O atom of a carbonyl group of the Fe atom that is coordinated by dpp-BIAN, are longer and less hindered (O1A···H41D = 2.71, O1A···H22D = 2.80, O1B···H19D = 2.72 and O1B···H38C = 2.80 Å).

The coordination of dpp-BIAN noticeably influences the whole iron–carbonyl core. Thus, one of the Fe—Fe single-bond distances (Fe1A—Fe2A and Fe1B—Fe2B), from the Fe atom coordinated by the dpp-BIAN ligand to the apical one, increases by approximately 0.1 Å compared with the other (Fe2A—Fe3A and Fe2B—Fe3B; Table 1).

The influence of the dpp-BIAN coordination on the position of the CO group at the coordinated Fe atom is even more notable: the angle between the Fe—C bond and the Fe₂Te₂ plane changes from obtuse [97.62 (4) and 98.68 (4)° in (I), according to our data; Piryazev & Ogienko, 2012] to acute [83.1 (1) and 84.1 (1)° in (II)]. At the same time, the Fe—Te bonds are not affected.

It has been found previously that the total charge of dpp-BIAN correlates with the C═N bond length (Fedushkin et al., 2003). The values of the C═N bond lengths in (II) (Table 1) lie between those attributed to (BIAN)⁰ [1.2791 (13) Å; Coventry et al., 2004] and (BIAN)^-1 [1.329 (18)–1.3326 (19) Å; Fedushkin et al., 2003], which might be explained as a result of partial electron transfer from the cluster core to the ligand. This electronic effect seems to be rather small and therefore the above-mentioned changes in intramolecular geometry from (I) to (II) could rather be attributed to steric factors.

Related literature

For related literature, see: Coventry et al. (2004); Fedushkin et al. (2003); Gao et al. (2007); Groysman & Holm (2009); Harb et al. (2011); Hieber & Grube (1958); Piryazev & Ogienko (2012); Schumann et al. (1982); Song et al. (2007, 2010); Song, Gai, Wang & Hu (2009); Song, Yan, Li, Wang & Hu (2009); Tard & Pickett (2009).

S2. Experimental

All manipulations were performed under an argon atmosphere using standard Schlenk techniques. Tetrahydrofuran (40 ml) was added to a solid mixture of (I) (0.135 g, 0.200 mmol) and dpp-BIAN (0.100 g, 0.200 mmol) at ambient temperature. The mixture was heated under reflux for 36 h and then evaporated to dryness. The solid was extracted with hexane (20 ml). The solution was filtered and cooled to 273 K. After one week, crystallization of brown crystals of (II) together with some unreacted dpp-BIAN was observed. Crystals of (II) were separated manually. IR (n-hexane, ν_CO): 2050 (s), 2033 (s), 2012 (s), 1991 (m), 1979 (w), 1967 (m), 1946 (w), 1930 (w) cm^-1.

S3. Refinement

H atoms were located in a difference Fourier map and subsequently positioned geometrically, with C—H = 0.95–1.00 Å. They were refined as riding, with U_iso(H) = 1.2U_eq(C), or 1.5U_eq(C) for methyl groups. [Please check added text]

Computing details

Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures

Fig. 1. The two crystallographically independent molecules of (II), with the atom-labelling schemes. Displacement ellipsoids are drawn at the 50% probability level.

[N,N'-Bis(2,6-diisopropylphenyl)acenaphthene-1,2-diimine- 1κ²N,N']heptacarbonyl- 1κC,2κ³C,3κ³C-di-µ₃-tellurido- triiiron(II)(2 Fe—Fe)

Crystal data

[Fe3Te2(CO)7(C36H40N2)(CO)7]	F(000) = 4400
Mr = 1119.52	Dx = 1.726 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 9975 reflections
a = 11.5954 (2) Å	θ = 2.2–29.1°
b = 31.7767 (6) Å	µ = 2.37 mm^−1
c = 23.7179 (5) Å	T = 150 K
β = 99.580 (1)°	Plate, brown
V = 8617.3 (3) Å^3	0.50 × 0.20 × 0.05 mm
Z = 8

Data collection

Bruker X8 APEXII CCD detector diffractometer	15647 independent reflections
Radiation source: fine-focus sealed tube	11164 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
Detector resolution: 25 pixels mm^-1	θmax = 25.7°, θmin = 2.2°
combined ω and ϕ scans	h = −14→11
Absorption correction: empirical (using intensity measurements) (based on intensities; SADABS, Bruker, 2008)	k = −37→38
Tmin = 0.855, Tmax = 1	l = −28→22
50905 measured reflections

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)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.097	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0337P)^2 + 35.0506P] where P = (Fo^2 + 2Fc^2)/3
15649 reflections	(Δ/σ)max = 0.002
1043 parameters	Δρmax = 0.74 e Å^−3
0 restraints	Δρmin = −1.20 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
Te1A	1.01678 (3)	0.756188 (12)	0.555765 (17)	0.02485 (10)
Te2A	1.13188 (3)	0.711233 (12)	0.448513 (17)	0.02678 (10)
Fe1A	0.94799 (7)	0.75265 (2)	0.44963 (3)	0.02003 (18)
Fe3A	1.00756 (7)	0.68078 (3)	0.51794 (4)	0.0256 (2)
Fe2A	1.21043 (7)	0.71959 (3)	0.55450 (4)	0.0270 (2)
C1A	1.0286 (5)	0.7983 (2)	0.4441 (3)	0.0304 (14)
C2A	0.9831 (6)	0.6657 (2)	0.5879 (3)	0.0388 (16)
C3A	0.8663 (6)	0.67095 (19)	0.4779 (3)	0.0307 (14)
C4A	1.0705 (6)	0.6309 (2)	0.5082 (3)	0.0378 (16)
C5A	1.3012 (6)	0.7653 (2)	0.5527 (3)	0.0400 (17)
C6A	1.2226 (5)	0.71369 (19)	0.6298 (3)	0.0340 (15)
C7A	1.3084 (5)	0.67754 (19)	0.5463 (3)	0.0323 (15)
O1A	1.0884 (4)	0.82758 (14)	0.4422 (2)	0.0457 (12)
O2A	0.9710 (5)	0.65414 (16)	0.6318 (2)	0.0590 (15)
O3A	0.7744 (4)	0.66114 (14)	0.4540 (2)	0.0413 (11)
O4A	1.1069 (4)	0.59779 (15)	0.5050 (3)	0.0597 (15)
O5A	1.3577 (4)	0.79398 (16)	0.5511 (3)	0.0635 (16)
O6A	1.2286 (4)	0.70981 (15)	0.6785 (2)	0.0481 (13)
O7A	1.3687 (4)	0.65008 (14)	0.5403 (2)	0.0497 (13)
C01A	0.7115 (4)	0.76096 (15)	0.4095 (2)	0.0174 (12)
C02A	0.7602 (5)	0.74351 (16)	0.3614 (2)	0.0217 (12)
C11A	0.7449 (4)	0.79569 (17)	0.4984 (2)	0.0203 (12)
C12A	0.7443 (5)	0.83942 (18)	0.4911 (3)	0.0293 (14)
C13A	0.7036 (6)	0.8637 (2)	0.5317 (3)	0.0425 (18)
H13B	0.7040	0.8935	0.5278	0.051*
C14A	0.6633 (6)	0.8468 (2)	0.5768 (3)	0.054 (2)
H14B	0.6337	0.8644	0.6034	0.065*
C15A	0.6652 (6)	0.8040 (2)	0.5840 (3)	0.0420 (17)
H15B	0.6378	0.7924	0.6162	0.050*
C16A	0.7061 (5)	0.77689 (19)	0.5454 (3)	0.0276 (14)
C17A	0.7041 (5)	0.7297 (2)	0.5540 (3)	0.0332 (15)
H17A	0.7679	0.7175	0.5354	0.040*
C18A	0.7292 (7)	0.7170 (3)	0.6169 (3)	0.058 (2)
H18D	0.7982	0.7322	0.6362	0.086*
H18E	0.7437	0.6867	0.6199	0.086*
H18F	0.6617	0.7241	0.6351	0.086*
C19A	0.5902 (6)	0.7099 (2)	0.5253 (3)	0.0482 (19)
H19A	0.5799	0.7149	0.4840	0.072*
H19B	0.5248	0.7225	0.5407	0.072*
H19C	0.5924	0.6795	0.5328	0.072*
C20A	0.7843 (6)	0.86106 (18)	0.4408 (3)	0.0343 (15)
H20B	0.8216	0.8393	0.4193	0.041*
C21A	0.6819 (7)	0.8797 (2)	0.4001 (4)	0.057 (2)
H21D	0.6266	0.8573	0.3858	0.085*
H21E	0.7106	0.8930	0.3679	0.085*
H21F	0.6424	0.9007	0.4203	0.085*
C22A	0.8762 (6)	0.8953 (2)	0.4600 (3)	0.0493 (19)
H22D	0.9404	0.8834	0.4874	0.074*
H22E	0.8399	0.9184	0.4782	0.074*
H22F	0.9067	0.9061	0.4267	0.074*
C31A	0.9275 (4)	0.73016 (17)	0.3200 (2)	0.0202 (12)
C32A	0.9555 (5)	0.76509 (17)	0.2878 (2)	0.0234 (13)
C33A	1.0056 (5)	0.75689 (19)	0.2401 (3)	0.0326 (15)
H33B	1.0259	0.7798	0.2179	0.039*
C34A	1.0271 (6)	0.7163 (2)	0.2237 (3)	0.0367 (16)
H34B	1.0607	0.7115	0.1904	0.044*
C35A	0.9996 (5)	0.68293 (19)	0.2558 (3)	0.0305 (14)
H35A	1.0144	0.6551	0.2443	0.037*
C36A	0.9507 (5)	0.68892 (17)	0.3048 (2)	0.0245 (13)
C37A	0.9185 (6)	0.65064 (18)	0.3373 (3)	0.0326 (15)
H37A	0.8984	0.6606	0.3745	0.039*
C38A	0.8124 (6)	0.6280 (2)	0.3048 (4)	0.055 (2)
H38D	0.7444	0.6468	0.3008	0.083*
H38E	0.7967	0.6027	0.3259	0.083*
H38F	0.8277	0.6201	0.2669	0.083*
C39A	1.0183 (6)	0.6192 (2)	0.3504 (3)	0.0406 (17)
H39A	0.9978	0.5976	0.3765	0.061*
H39B	1.0894	0.6339	0.3683	0.061*
H39C	1.0319	0.6059	0.3148	0.061*
C40A	0.9313 (5)	0.81038 (18)	0.3032 (3)	0.0259 (13)
H40B	0.9109	0.8104	0.3426	0.031*
C41A	1.0373 (6)	0.8388 (2)	0.3036 (3)	0.0402 (17)
H41D	1.1042	0.8272	0.3297	0.060*
H41E	1.0195	0.8670	0.3165	0.060*
H41F	1.0562	0.8405	0.2649	0.060*
C42A	0.8264 (5)	0.82796 (19)	0.2621 (3)	0.0373 (16)
H42A	0.7580	0.8100	0.2629	0.056*
H42B	0.8447	0.8286	0.2232	0.056*
H42C	0.8094	0.8566	0.2738	0.056*
C51A	0.5850 (5)	0.76689 (16)	0.3905 (2)	0.0212 (12)
C52A	0.4933 (5)	0.78198 (16)	0.4150 (3)	0.0229 (13)
H52A	0.5064	0.7930	0.4527	0.027*
C53A	0.3797 (5)	0.78059 (18)	0.3826 (3)	0.0285 (14)
H53A	0.3161	0.7905	0.3995	0.034*
C54A	0.3579 (5)	0.76553 (17)	0.3282 (3)	0.0279 (14)
H54A	0.2798	0.7649	0.3082	0.034*
C55A	0.4500 (5)	0.75085 (16)	0.3011 (3)	0.0243 (13)
C56A	0.4425 (5)	0.73406 (18)	0.2456 (3)	0.0298 (14)
H56A	0.3684	0.7319	0.2217	0.036*
C57A	0.5407 (6)	0.7208 (2)	0.2258 (3)	0.0342 (15)
H57A	0.5322	0.7095	0.1883	0.041*
C58A	0.6526 (5)	0.72307 (19)	0.2581 (3)	0.0291 (14)
H58A	0.7191	0.7143	0.2425	0.035*
C59A	0.6641 (5)	0.73846 (16)	0.3132 (2)	0.0218 (13)
C60A	0.5620 (5)	0.75201 (16)	0.3340 (2)	0.0207 (12)
N1A	0.7865 (4)	0.77046 (13)	0.45494 (19)	0.0172 (10)
N2A	0.8737 (4)	0.73902 (13)	0.37012 (19)	0.0184 (10)
Te1B	0.21484 (3)	0.551411 (11)	0.225178 (15)	0.01909 (9)
Te2B	0.33091 (3)	0.502528 (11)	0.121751 (15)	0.01795 (9)
Fe1B	0.39913 (6)	0.50933 (2)	0.22733 (3)	0.01493 (16)
Fe3B	0.33728 (6)	0.57917 (2)	0.15355 (3)	0.01795 (17)
Fe2B	0.13519 (6)	0.53781 (2)	0.12046 (3)	0.02020 (18)
C1B	0.3185 (5)	0.46403 (17)	0.2351 (2)	0.0230 (13)
C2B	0.4817 (5)	0.58992 (17)	0.1911 (2)	0.0238 (13)
C3B	0.3557 (5)	0.59051 (18)	0.0816 (3)	0.0297 (14)
C4B	0.2742 (5)	0.6300 (2)	0.1621 (3)	0.0284 (14)
C5B	0.0355 (5)	0.58089 (19)	0.1222 (3)	0.0273 (14)
C6B	0.0486 (5)	0.49328 (19)	0.1339 (3)	0.0266 (13)
C7B	0.1158 (5)	0.53575 (19)	0.0442 (3)	0.0289 (14)
O1B	0.2592 (4)	0.43509 (13)	0.23785 (19)	0.0356 (11)
O2B	0.5736 (3)	0.59964 (13)	0.21298 (19)	0.0336 (10)
O3B	0.3657 (4)	0.59935 (15)	0.0360 (2)	0.0477 (13)
O4B	0.2357 (4)	0.66240 (13)	0.1649 (2)	0.0425 (12)
O5B	−0.0253 (4)	0.60906 (14)	0.1240 (2)	0.0446 (12)
O6B	−0.0030 (4)	0.46474 (13)	0.14355 (19)	0.0370 (11)
O7B	0.1033 (4)	0.53398 (16)	−0.0047 (2)	0.0467 (12)
C01B	0.5842 (4)	0.52331 (16)	0.3153 (2)	0.0177 (11)
C02B	0.6345 (4)	0.50247 (16)	0.2700 (2)	0.0183 (12)
C11B	0.4121 (4)	0.53676 (17)	0.3540 (2)	0.0195 (12)
C12B	0.3878 (5)	0.57862 (18)	0.3661 (2)	0.0233 (13)
C13B	0.3350 (5)	0.5863 (2)	0.4140 (3)	0.0348 (15)
H13A	0.3186	0.6144	0.4236	0.042*
C14B	0.3065 (6)	0.5542 (2)	0.4471 (3)	0.0437 (18)
H14A	0.2704	0.5600	0.4794	0.052*
C15B	0.3300 (5)	0.5134 (2)	0.4337 (3)	0.0375 (16)
H15A	0.3100	0.4913	0.4574	0.045*
C16B	0.3818 (5)	0.50335 (18)	0.3872 (2)	0.0251 (13)
C17B	0.4076 (5)	0.45793 (19)	0.3758 (3)	0.0328 (15)
H17B	0.4302	0.4564	0.3370	0.039*
C18B	0.5099 (7)	0.4417 (2)	0.4185 (3)	0.055 (2)
H18A	0.5789	0.4592	0.4168	0.082*
H18B	0.5266	0.4125	0.4092	0.082*
H18C	0.4903	0.4429	0.4571	0.082*
C19B	0.3003 (6)	0.4293 (2)	0.3756 (3)	0.0490 (19)
H19D	0.2335	0.4409	0.3494	0.073*
H19E	0.2812	0.4278	0.4142	0.073*
H19F	0.3178	0.4010	0.3629	0.073*
C20B	0.4198 (5)	0.61570 (17)	0.3312 (3)	0.0281 (14)
H20A	0.4387	0.6044	0.2944	0.034*
C21B	0.3189 (5)	0.64729 (19)	0.3165 (3)	0.0355 (15)
H21A	0.2483	0.6324	0.2983	0.053*
H21B	0.3401	0.6686	0.2902	0.053*
H21C	0.3038	0.6609	0.3516	0.053*
C22B	0.5281 (6)	0.6390 (2)	0.3620 (4)	0.050 (2)
H22A	0.5936	0.6193	0.3704	0.076*
H22B	0.5111	0.6511	0.3977	0.076*
H22C	0.5488	0.6617	0.3374	0.076*
C31B	0.6062 (4)	0.45965 (16)	0.1892 (2)	0.0205 (12)
C32B	0.6436 (5)	0.47318 (17)	0.1390 (2)	0.0233 (13)
C33B	0.6890 (5)	0.44255 (19)	0.1068 (3)	0.0348 (15)
H33A	0.7159	0.4506	0.0727	0.042*
C34B	0.6960 (6)	0.4010 (2)	0.1230 (3)	0.0423 (18)
H34A	0.7272	0.3809	0.1000	0.051*
C35B	0.6582 (6)	0.38868 (19)	0.1719 (3)	0.0400 (17)
H35B	0.6635	0.3598	0.1825	0.048*
C36B	0.6119 (5)	0.41738 (17)	0.2066 (3)	0.0280 (14)
C37B	0.5778 (5)	0.40233 (18)	0.2626 (3)	0.0331 (15)
H37B	0.5370	0.4261	0.2787	0.040*
C38B	0.4936 (6)	0.3651 (2)	0.2535 (3)	0.051 (2)
H38A	0.4695	0.3577	0.2900	0.076*
H38B	0.5326	0.3410	0.2392	0.076*
H38C	0.4245	0.3728	0.2257	0.076*
C39B	0.6863 (7)	0.3908 (2)	0.3066 (3)	0.060 (2)
H39D	0.7357	0.4157	0.3153	0.090*
H39E	0.7307	0.3687	0.2908	0.090*
H39F	0.6616	0.3805	0.3417	0.090*
C40B	0.6429 (5)	0.51869 (17)	0.1217 (2)	0.0235 (13)
H40A	0.5836	0.5332	0.1410	0.028*
C41B	0.7599 (5)	0.54044 (19)	0.1418 (3)	0.0378 (16)
H41A	0.7801	0.5383	0.1835	0.057*
H41B	0.7540	0.5701	0.1306	0.057*
H41C	0.8209	0.5268	0.1241	0.057*
C42B	0.6046 (6)	0.5246 (2)	0.0574 (3)	0.0431 (17)
H42D	0.5317	0.5091	0.0449	0.065*
H42E	0.6656	0.5139	0.0372	0.065*
H42F	0.5918	0.5546	0.0490	0.065*
C51B	0.6780 (5)	0.52975 (17)	0.3646 (2)	0.0226 (13)
C52B	0.6858 (5)	0.54637 (18)	0.4184 (3)	0.0285 (14)
H52B	0.6186	0.5570	0.4316	0.034*
C53B	0.7971 (6)	0.54728 (19)	0.4536 (3)	0.0328 (15)
H53B	0.8036	0.5593	0.4907	0.039*
C54B	0.8960 (6)	0.5315 (2)	0.4366 (3)	0.0372 (16)
H54B	0.9686	0.5323	0.4620	0.045*
C55B	0.8903 (5)	0.51398 (18)	0.3815 (3)	0.0291 (14)
C56B	0.9836 (5)	0.4966 (2)	0.3573 (3)	0.0401 (17)
H56B	1.0602	0.4962	0.3791	0.048*
C57B	0.9650 (5)	0.4803 (2)	0.3028 (3)	0.0386 (17)
H57B	1.0294	0.4690	0.2877	0.046*
C58B	0.8528 (5)	0.47989 (18)	0.2686 (3)	0.0308 (14)
H58B	0.8412	0.4680	0.2314	0.037*
C59B	0.7608 (5)	0.49704 (17)	0.2904 (3)	0.0237 (13)
C60B	0.7802 (5)	0.51379 (17)	0.3469 (2)	0.0231 (13)
N1B	0.4705 (4)	0.52675 (13)	0.30563 (18)	0.0163 (9)
N2B	0.5607 (4)	0.48980 (13)	0.22585 (19)	0.0183 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te1A	0.0240 (2)	0.0261 (2)	0.0243 (2)	0.00252 (15)	0.00362 (17)	−0.00364 (16)
Te2A	0.0212 (2)	0.0302 (2)	0.0300 (2)	0.00205 (15)	0.00740 (17)	−0.00360 (17)
Fe1A	0.0185 (4)	0.0208 (4)	0.0219 (5)	0.0017 (3)	0.0065 (3)	−0.0010 (3)
Fe3A	0.0224 (4)	0.0241 (4)	0.0307 (5)	0.0005 (3)	0.0057 (4)	−0.0029 (4)
Fe2A	0.0220 (4)	0.0267 (5)	0.0316 (5)	0.0012 (3)	0.0020 (4)	−0.0032 (4)
C1A	0.029 (3)	0.037 (4)	0.024 (4)	0.003 (3)	0.000 (3)	0.000 (3)
C2A	0.041 (4)	0.036 (4)	0.041 (5)	0.002 (3)	0.011 (3)	0.000 (3)
C3A	0.033 (4)	0.029 (3)	0.032 (4)	−0.001 (3)	0.010 (3)	−0.006 (3)
C4A	0.036 (4)	0.033 (4)	0.048 (5)	−0.006 (3)	0.015 (3)	−0.007 (3)
C5A	0.027 (4)	0.033 (4)	0.060 (5)	0.002 (3)	0.010 (3)	−0.006 (3)
C6A	0.025 (3)	0.031 (4)	0.043 (5)	0.003 (3)	−0.003 (3)	−0.005 (3)
C7A	0.028 (3)	0.029 (3)	0.039 (4)	−0.002 (3)	0.002 (3)	−0.001 (3)
O1A	0.044 (3)	0.040 (3)	0.052 (3)	−0.019 (2)	0.005 (2)	0.002 (2)
O2A	0.089 (4)	0.054 (3)	0.039 (3)	0.001 (3)	0.023 (3)	0.011 (3)
O3A	0.030 (3)	0.047 (3)	0.046 (3)	−0.009 (2)	0.006 (2)	−0.012 (2)
O4A	0.053 (3)	0.032 (3)	0.096 (5)	0.012 (2)	0.017 (3)	−0.008 (3)
O5A	0.043 (3)	0.041 (3)	0.108 (5)	−0.012 (3)	0.019 (3)	−0.009 (3)
O6A	0.053 (3)	0.054 (3)	0.033 (3)	0.007 (2)	−0.005 (2)	−0.006 (2)
O7A	0.043 (3)	0.035 (3)	0.072 (4)	0.012 (2)	0.010 (3)	0.000 (2)
C01A	0.020 (3)	0.012 (3)	0.022 (3)	0.003 (2)	0.008 (3)	0.000 (2)
C02A	0.023 (3)	0.016 (3)	0.028 (3)	−0.003 (2)	0.007 (3)	0.001 (2)
C11A	0.014 (3)	0.026 (3)	0.021 (3)	0.001 (2)	0.002 (2)	−0.007 (2)
C12A	0.023 (3)	0.026 (3)	0.039 (4)	−0.002 (2)	0.003 (3)	−0.009 (3)
C13A	0.048 (4)	0.029 (4)	0.053 (5)	0.000 (3)	0.017 (4)	−0.013 (3)
C14A	0.060 (5)	0.050 (5)	0.060 (6)	−0.003 (4)	0.035 (4)	−0.027 (4)
C15A	0.040 (4)	0.055 (5)	0.035 (4)	−0.001 (3)	0.021 (3)	−0.007 (3)
C16A	0.019 (3)	0.039 (4)	0.027 (4)	0.000 (2)	0.008 (3)	−0.003 (3)
C17A	0.025 (3)	0.040 (4)	0.037 (4)	−0.001 (3)	0.015 (3)	0.008 (3)
C18A	0.069 (5)	0.065 (5)	0.045 (5)	0.011 (4)	0.025 (4)	0.023 (4)
C19A	0.034 (4)	0.037 (4)	0.075 (6)	−0.003 (3)	0.014 (4)	0.005 (4)
C20A	0.046 (4)	0.021 (3)	0.038 (4)	0.001 (3)	0.010 (3)	0.000 (3)
C21A	0.065 (5)	0.027 (4)	0.074 (6)	−0.002 (3)	0.002 (5)	0.010 (4)
C22A	0.054 (5)	0.037 (4)	0.058 (5)	−0.010 (3)	0.015 (4)	−0.005 (4)
C31A	0.018 (3)	0.025 (3)	0.017 (3)	−0.003 (2)	0.001 (2)	−0.006 (2)
C32A	0.016 (3)	0.026 (3)	0.028 (4)	0.005 (2)	0.005 (3)	0.001 (3)
C33A	0.034 (4)	0.035 (4)	0.030 (4)	0.013 (3)	0.011 (3)	0.012 (3)
C34A	0.043 (4)	0.049 (4)	0.021 (4)	0.020 (3)	0.013 (3)	0.005 (3)
C35A	0.039 (4)	0.029 (3)	0.024 (4)	0.013 (3)	0.008 (3)	−0.004 (3)
C36A	0.021 (3)	0.026 (3)	0.028 (4)	0.001 (2)	0.009 (3)	−0.003 (3)
C37A	0.049 (4)	0.020 (3)	0.032 (4)	−0.001 (3)	0.017 (3)	−0.011 (3)
C38A	0.034 (4)	0.031 (4)	0.104 (7)	−0.003 (3)	0.019 (4)	−0.003 (4)
C39A	0.049 (4)	0.034 (4)	0.037 (4)	−0.004 (3)	0.002 (3)	0.004 (3)
C40A	0.026 (3)	0.028 (3)	0.025 (3)	−0.001 (2)	0.007 (3)	0.002 (3)
C41A	0.043 (4)	0.035 (4)	0.044 (4)	−0.008 (3)	0.009 (3)	0.003 (3)
C42A	0.037 (4)	0.027 (3)	0.047 (4)	0.013 (3)	0.005 (3)	−0.001 (3)
C51A	0.025 (3)	0.011 (3)	0.028 (3)	−0.001 (2)	0.005 (3)	−0.002 (2)
C52A	0.028 (3)	0.015 (3)	0.026 (3)	0.003 (2)	0.006 (3)	−0.002 (2)
C53A	0.019 (3)	0.025 (3)	0.042 (4)	0.005 (2)	0.009 (3)	0.002 (3)
C54A	0.022 (3)	0.020 (3)	0.040 (4)	0.003 (2)	0.001 (3)	0.007 (3)
C55A	0.027 (3)	0.015 (3)	0.031 (4)	−0.001 (2)	0.006 (3)	0.003 (2)
C56A	0.026 (3)	0.030 (3)	0.031 (4)	−0.003 (3)	−0.006 (3)	0.002 (3)
C57A	0.042 (4)	0.038 (4)	0.022 (4)	−0.010 (3)	0.002 (3)	−0.008 (3)
C58A	0.028 (3)	0.039 (4)	0.022 (3)	−0.006 (3)	0.009 (3)	−0.007 (3)
C59A	0.026 (3)	0.017 (3)	0.023 (3)	−0.006 (2)	0.008 (3)	−0.001 (2)
C60A	0.021 (3)	0.012 (3)	0.029 (4)	0.000 (2)	0.005 (3)	0.005 (2)
N1A	0.018 (2)	0.016 (2)	0.018 (3)	0.0011 (18)	0.002 (2)	−0.0012 (19)
N2A	0.020 (2)	0.018 (2)	0.018 (3)	−0.0015 (18)	0.006 (2)	−0.0053 (19)
Te1B	0.01660 (18)	0.02140 (19)	0.0197 (2)	0.00048 (14)	0.00435 (15)	−0.00400 (15)
Te2B	0.01752 (18)	0.01773 (18)	0.0184 (2)	−0.00023 (14)	0.00237 (15)	−0.00453 (15)
Fe1B	0.0150 (4)	0.0142 (4)	0.0154 (4)	−0.0011 (3)	0.0020 (3)	−0.0011 (3)
Fe3B	0.0182 (4)	0.0162 (4)	0.0193 (5)	−0.0009 (3)	0.0028 (3)	−0.0019 (3)
Fe2B	0.0153 (4)	0.0239 (4)	0.0204 (5)	−0.0002 (3)	−0.0001 (3)	−0.0033 (3)
C1B	0.021 (3)	0.019 (3)	0.027 (4)	−0.002 (2)	−0.002 (3)	−0.003 (2)
C2B	0.035 (4)	0.019 (3)	0.020 (3)	0.001 (2)	0.011 (3)	−0.002 (2)
C3B	0.034 (4)	0.022 (3)	0.033 (4)	0.000 (3)	0.007 (3)	−0.005 (3)
C4B	0.021 (3)	0.035 (4)	0.029 (4)	0.000 (3)	0.006 (3)	−0.001 (3)
C5B	0.017 (3)	0.034 (4)	0.029 (4)	−0.005 (3)	−0.003 (3)	−0.005 (3)
C6B	0.017 (3)	0.032 (4)	0.030 (4)	0.001 (3)	0.001 (3)	−0.009 (3)
C7B	0.021 (3)	0.034 (4)	0.031 (4)	0.003 (2)	0.002 (3)	−0.002 (3)
O1B	0.036 (2)	0.029 (2)	0.041 (3)	−0.015 (2)	0.004 (2)	0.003 (2)
O2B	0.017 (2)	0.042 (3)	0.041 (3)	−0.0120 (18)	0.001 (2)	−0.011 (2)
O3B	0.074 (4)	0.049 (3)	0.022 (3)	−0.004 (3)	0.011 (2)	0.004 (2)
O4B	0.050 (3)	0.025 (2)	0.054 (3)	0.016 (2)	0.011 (2)	0.000 (2)
O5B	0.032 (3)	0.035 (3)	0.065 (4)	0.010 (2)	0.001 (2)	−0.005 (2)
O6B	0.029 (2)	0.032 (3)	0.050 (3)	−0.009 (2)	0.007 (2)	−0.004 (2)
O7B	0.038 (3)	0.072 (4)	0.027 (3)	0.001 (2)	−0.004 (2)	0.000 (3)
C01B	0.022 (3)	0.016 (3)	0.014 (3)	−0.002 (2)	0.000 (2)	0.003 (2)
C02B	0.019 (3)	0.013 (3)	0.023 (3)	0.000 (2)	0.004 (2)	0.005 (2)
C11B	0.016 (3)	0.032 (3)	0.009 (3)	−0.004 (2)	−0.001 (2)	−0.002 (2)
C12B	0.023 (3)	0.032 (3)	0.014 (3)	−0.001 (2)	0.000 (2)	−0.006 (2)
C13B	0.035 (4)	0.048 (4)	0.021 (4)	0.008 (3)	0.004 (3)	−0.006 (3)
C14B	0.037 (4)	0.078 (6)	0.019 (4)	0.012 (4)	0.013 (3)	0.003 (4)
C15B	0.036 (4)	0.053 (4)	0.025 (4)	−0.001 (3)	0.009 (3)	0.015 (3)
C16B	0.021 (3)	0.035 (3)	0.019 (3)	−0.003 (2)	0.002 (2)	0.005 (3)
C17B	0.041 (4)	0.036 (4)	0.022 (4)	−0.001 (3)	0.007 (3)	0.011 (3)
C18B	0.060 (5)	0.049 (5)	0.054 (5)	0.005 (4)	0.003 (4)	0.023 (4)
C19B	0.056 (5)	0.048 (4)	0.048 (5)	−0.015 (4)	0.021 (4)	0.005 (4)
C20B	0.035 (3)	0.023 (3)	0.028 (4)	−0.005 (3)	0.011 (3)	−0.010 (3)
C21B	0.035 (4)	0.028 (3)	0.042 (4)	−0.002 (3)	0.004 (3)	−0.004 (3)
C22B	0.038 (4)	0.034 (4)	0.075 (6)	−0.003 (3)	−0.001 (4)	−0.004 (4)
C31B	0.018 (3)	0.014 (3)	0.029 (3)	0.003 (2)	0.004 (2)	−0.006 (2)
C32B	0.019 (3)	0.025 (3)	0.026 (3)	−0.001 (2)	0.006 (3)	−0.005 (2)
C33B	0.040 (4)	0.035 (4)	0.032 (4)	0.001 (3)	0.015 (3)	−0.011 (3)
C34B	0.047 (4)	0.030 (4)	0.056 (5)	0.005 (3)	0.026 (4)	−0.016 (3)
C35B	0.040 (4)	0.018 (3)	0.064 (5)	0.004 (3)	0.017 (4)	−0.006 (3)
C36B	0.027 (3)	0.017 (3)	0.040 (4)	0.002 (2)	0.007 (3)	−0.003 (3)
C37B	0.043 (4)	0.018 (3)	0.041 (4)	0.004 (3)	0.012 (3)	0.009 (3)
C38B	0.056 (5)	0.026 (4)	0.075 (6)	−0.004 (3)	0.026 (4)	0.008 (4)
C39B	0.067 (6)	0.052 (5)	0.057 (6)	−0.001 (4)	−0.003 (4)	0.027 (4)
C40B	0.019 (3)	0.024 (3)	0.029 (3)	−0.001 (2)	0.009 (3)	0.002 (3)
C41B	0.030 (3)	0.025 (3)	0.058 (5)	−0.005 (3)	0.004 (3)	0.005 (3)
C42B	0.043 (4)	0.048 (4)	0.039 (4)	−0.007 (3)	0.010 (3)	0.009 (3)
C51B	0.025 (3)	0.018 (3)	0.023 (3)	0.000 (2)	−0.001 (3)	0.008 (2)
C52B	0.025 (3)	0.036 (4)	0.023 (3)	−0.006 (3)	0.000 (3)	0.004 (3)
C53B	0.043 (4)	0.038 (4)	0.016 (3)	−0.012 (3)	−0.001 (3)	0.003 (3)
C54B	0.034 (4)	0.040 (4)	0.032 (4)	−0.012 (3)	−0.011 (3)	0.013 (3)
C55B	0.025 (3)	0.027 (3)	0.032 (4)	−0.002 (2)	−0.008 (3)	0.011 (3)
C56B	0.019 (3)	0.042 (4)	0.053 (5)	0.000 (3)	−0.012 (3)	0.012 (4)
C57B	0.018 (3)	0.045 (4)	0.051 (5)	0.007 (3)	−0.001 (3)	0.004 (3)
C58B	0.026 (3)	0.028 (3)	0.040 (4)	0.003 (3)	0.010 (3)	0.001 (3)
C59B	0.019 (3)	0.021 (3)	0.031 (4)	−0.002 (2)	0.002 (3)	0.006 (3)
C60B	0.020 (3)	0.021 (3)	0.026 (3)	−0.005 (2)	−0.002 (3)	0.007 (2)
N1B	0.017 (2)	0.015 (2)	0.016 (3)	0.0000 (17)	0.0024 (19)	0.0010 (18)
N2B	0.018 (2)	0.016 (2)	0.020 (3)	0.0023 (18)	0.002 (2)	0.0020 (19)

Geometric parameters (Å, º)

Te1A—Fe1A	2.5134 (9)	Te1B—Fe1B	2.5142 (8)
Te1A—Fe2A	2.5334 (9)	Te1B—Fe2B	2.5387 (9)
Te1A—Fe3A	2.5547 (9)	Te1B—Fe3B	2.5461 (8)
Te2A—Fe1A	2.5095 (8)	Te2B—Fe1B	2.5067 (8)
Te2A—Fe2A	2.5410 (10)	Te2B—Fe2B	2.5270 (8)
Te2A—Fe3A	2.5526 (9)	Te2B—Fe3B	2.5469 (8)
Fe1A—C1A	1.743 (6)	Fe1B—C1B	1.743 (5)
Fe1A—N1A	1.980 (4)	Fe1B—N2B	1.979 (4)
Fe1A—N2A	1.986 (5)	Fe1B—N1B	1.982 (4)
Fe1A—Fe3A	2.8186 (12)	Fe1B—Fe3B	2.8433 (11)
Fe3A—C4A	1.777 (7)	Fe3B—C3B	1.790 (7)
Fe3A—C3A	1.779 (7)	Fe3B—C2B	1.794 (6)
Fe3A—C2A	1.794 (7)	Fe3B—C4B	1.798 (6)
Fe3A—Fe2A	2.6698 (12)	Fe3B—Fe2B	2.6873 (11)
Fe2A—C6A	1.778 (8)	Fe2B—C7B	1.787 (7)
Fe2A—C7A	1.785 (6)	Fe2B—C6B	1.794 (6)
Fe2A—C5A	1.798 (7)	Fe2B—C5B	1.797 (6)
C1A—O1A	1.165 (7)	C1B—O1B	1.157 (6)
C2A—O2A	1.135 (8)	C2B—O2B	1.147 (7)
C3A—O3A	1.163 (7)	C3B—O3B	1.143 (7)
C4A—O4A	1.140 (7)	C4B—O4B	1.129 (7)
C5A—O5A	1.127 (7)	C5B—O5B	1.144 (7)
C6A—O6A	1.153 (8)	C6B—O6B	1.131 (7)
C7A—O7A	1.141 (7)	C7B—O7B	1.145 (7)
C01A—N1A	1.302 (7)	C01B—N1B	1.304 (6)
C01A—C02A	1.465 (7)	C01B—C02B	1.463 (7)
C01A—C51A	1.474 (7)	C01B—C51B	1.473 (8)
C02A—N2A	1.306 (7)	C02B—N2B	1.301 (7)
C02A—C59A	1.465 (8)	C02B—C59B	1.475 (7)
C11A—C12A	1.400 (8)	C11B—C12B	1.400 (8)
C11A—C16A	1.403 (8)	C11B—C16B	1.401 (7)
C11A—N1A	1.450 (6)	C11B—N1B	1.460 (6)
C12A—C13A	1.377 (8)	C12B—C13B	1.398 (8)
C12A—C20A	1.515 (8)	C12B—C20B	1.522 (8)
C13A—C14A	1.349 (10)	C13B—C14B	1.360 (9)
C13A—H13B	0.9500	C13B—H13A	0.9500
C14A—C15A	1.371 (10)	C14B—C15B	1.374 (9)
C14A—H14B	0.9500	C14B—H14A	0.9500
C15A—C16A	1.396 (8)	C15B—C16B	1.380 (8)
C15A—H15B	0.9500	C15B—H15A	0.9500
C16A—C17A	1.514 (8)	C16B—C17B	1.507 (8)
C17A—C19A	1.518 (9)	C17B—C18B	1.517 (9)
C17A—C18A	1.526 (9)	C17B—C19B	1.540 (9)
C17A—H17A	1.0000	C17B—H17B	1.0000
C18A—H18D	0.9800	C18B—H18A	0.9800
C18A—H18E	0.9800	C18B—H18B	0.9800
C18A—H18F	0.9800	C18B—H18C	0.9800
C19A—H19A	0.9800	C19B—H19D	0.9800
C19A—H19B	0.9800	C19B—H19E	0.9800
C19A—H19C	0.9800	C19B—H19F	0.9800
C20A—C21A	1.520 (9)	C20B—C22B	1.535 (9)
C20A—C22A	1.539 (9)	C20B—C21B	1.537 (8)
C20A—H20B	1.0000	C20B—H20A	1.0000
C21A—H21D	0.9800	C21B—H21A	0.9800
C21A—H21E	0.9800	C21B—H21B	0.9800
C21A—H21F	0.9800	C21B—H21C	0.9800
C22A—H22D	0.9800	C22B—H22A	0.9800
C22A—H22E	0.9800	C22B—H22B	0.9800
C22A—H22F	0.9800	C22B—H22C	0.9800
C31A—C36A	1.397 (7)	C31B—C32B	1.402 (8)
C31A—C32A	1.417 (7)	C31B—C36B	1.404 (7)
C31A—N2A	1.458 (6)	C31B—N2B	1.451 (6)
C32A—C33A	1.379 (8)	C32B—C33B	1.392 (8)
C32A—C40A	1.523 (8)	C32B—C40B	1.503 (8)
C33A—C34A	1.382 (8)	C33B—C34B	1.372 (9)
C33A—H33B	0.9500	C33B—H33A	0.9500
C34A—C35A	1.373 (8)	C34B—C35B	1.364 (9)
C34A—H34B	0.9500	C34B—H34A	0.9500
C35A—C36A	1.388 (8)	C35B—C36B	1.396 (8)
C35A—H35A	0.9500	C35B—H35B	0.9500
C36A—C37A	1.519 (8)	C36B—C37B	1.522 (8)
C37A—C38A	1.519 (9)	C37B—C38B	1.526 (9)
C37A—C39A	1.521 (9)	C37B—C39B	1.540 (9)
C37A—H37A	1.0000	C37B—H37B	1.0000
C38A—H38D	0.9800	C38B—H38A	0.9800
C38A—H38E	0.9800	C38B—H38B	0.9800
C38A—H38F	0.9800	C38B—H38C	0.9800
C39A—H39A	0.9800	C39B—H39D	0.9800
C39A—H39B	0.9800	C39B—H39E	0.9800
C39A—H39C	0.9800	C39B—H39F	0.9800
C40A—C41A	1.524 (8)	C40B—C42B	1.527 (8)
C40A—C42A	1.533 (8)	C40B—C41B	1.527 (8)
C40A—H40B	1.0000	C40B—H40A	1.0000
C41A—H41D	0.9800	C41B—H41A	0.9800
C41A—H41E	0.9800	C41B—H41B	0.9800
C41A—H41F	0.9800	C41B—H41C	0.9800
C42A—H42A	0.9800	C42B—H42D	0.9800
C42A—H42B	0.9800	C42B—H42E	0.9800
C42A—H42C	0.9800	C42B—H42F	0.9800
C51A—C52A	1.379 (7)	C51B—C52B	1.369 (8)
C51A—C60A	1.404 (8)	C51B—C60B	1.416 (8)
C52A—C53A	1.411 (8)	C52B—C53B	1.417 (8)
C52A—H52A	0.9500	C52B—H52B	0.9500
C53A—C54A	1.361 (8)	C53B—C54B	1.372 (9)
C53A—H53A	0.9500	C53B—H53B	0.9500
C54A—C55A	1.414 (8)	C54B—C55B	1.411 (9)
C54A—H54A	0.9500	C54B—H54B	0.9500
C55A—C60A	1.401 (8)	C55B—C60B	1.398 (8)
C55A—C56A	1.409 (8)	C55B—C56B	1.419 (9)
C56A—C57A	1.368 (8)	C56B—C57B	1.376 (9)
C56A—H56A	0.9500	C56B—H56B	0.9500
C57A—C58A	1.394 (9)	C57B—C58B	1.414 (9)
C57A—H57A	0.9500	C57B—H57B	0.9500
C58A—C59A	1.383 (8)	C58B—C59B	1.373 (8)
C58A—H58A	0.9500	C58B—H58B	0.9500
C59A—C60A	1.422 (7)	C59B—C60B	1.424 (8)
Fe1A—Te1A—Fe2A	95.84 (3)	Fe1B—Te1B—Fe2B	95.68 (3)
Fe1A—Te1A—Fe3A	67.57 (3)	Fe1B—Te1B—Fe3B	68.37 (2)
Fe2A—Te1A—Fe3A	63.30 (3)	Fe2B—Te1B—Fe3B	63.81 (3)
Fe1A—Te2A—Fe2A	95.74 (3)	Fe1B—Te2B—Fe2B	96.16 (3)
Fe1A—Te2A—Fe3A	67.66 (3)	Fe1B—Te2B—Fe3B	68.47 (3)
Fe2A—Te2A—Fe3A	63.22 (3)	Fe2B—Te2B—Fe3B	63.96 (3)
C1A—Fe1A—N1A	106.9 (2)	C1B—Fe1B—N2B	105.6 (2)
C1A—Fe1A—N2A	105.3 (2)	C1B—Fe1B—N1B	106.2 (2)
N1A—Fe1A—N2A	81.80 (18)	N2B—Fe1B—N1B	81.68 (18)
C1A—Fe1A—Te2A	88.2 (2)	C1B—Fe1B—Te2B	87.09 (19)
N1A—Fe1A—Te2A	164.73 (13)	N2B—Fe1B—Te2B	95.60 (13)
N2A—Fe1A—Te2A	96.36 (12)	N1B—Fe1B—Te2B	166.69 (12)
C1A—Fe1A—Te1A	87.3 (2)	C1B—Fe1B—Te1B	88.41 (18)
N1A—Fe1A—Te1A	93.98 (13)	N2B—Fe1B—Te1B	165.97 (12)
N2A—Fe1A—Te1A	167.39 (13)	N1B—Fe1B—Te1B	95.24 (12)
Te2A—Fe1A—Te1A	84.58 (3)	Te2B—Fe1B—Te1B	84.25 (3)
C1A—Fe1A—Fe3A	129.4 (2)	C1B—Fe1B—Fe3B	128.69 (19)
N1A—Fe1A—Fe3A	109.81 (13)	N2B—Fe1B—Fe3B	112.11 (13)
N2A—Fe1A—Fe3A	113.28 (13)	N1B—Fe1B—Fe3B	112.44 (12)
Te2A—Fe1A—Fe3A	56.90 (2)	Te2B—Fe1B—Fe3B	56.44 (2)
Te1A—Fe1A—Fe3A	56.91 (3)	Te1B—Fe1B—Fe3B	56.35 (2)
C4A—Fe3A—C3A	97.8 (3)	C3B—Fe3B—C2B	100.6 (3)
C4A—Fe3A—C2A	90.8 (3)	C3B—Fe3B—C4B	92.4 (3)
C3A—Fe3A—C2A	100.0 (3)	C2B—Fe3B—C4B	97.9 (3)
C4A—Fe3A—Te2A	88.1 (2)	C3B—Fe3B—Te1B	150.9 (2)
C3A—Fe3A—Te2A	106.9 (2)	C2B—Fe3B—Te1B	108.25 (17)
C2A—Fe3A—Te2A	153.0 (2)	C4B—Fe3B—Te1B	87.35 (18)
C4A—Fe3A—Te1A	152.7 (2)	C3B—Fe3B—Te2B	84.98 (18)
C3A—Fe3A—Te1A	109.46 (19)	C2B—Fe3B—Te2B	107.92 (17)
C2A—Fe3A—Te1A	86.0 (2)	C4B—Fe3B—Te2B	154.12 (19)
Te2A—Fe3A—Te1A	82.87 (3)	Te1B—Fe3B—Te2B	82.79 (2)
C4A—Fe3A—Fe2A	95.5 (2)	C3B—Fe3B—Fe2B	93.3 (2)
C3A—Fe3A—Fe2A	159.7 (2)	C2B—Fe3B—Fe2B	159.19 (18)
C2A—Fe3A—Fe2A	95.1 (2)	C4B—Fe3B—Fe2B	96.92 (19)
Te2A—Fe3A—Fe2A	58.18 (3)	Te1B—Fe3B—Fe2B	57.96 (2)
Te1A—Fe3A—Fe2A	57.96 (3)	Te2B—Fe3B—Fe2B	57.66 (2)
C4A—Fe3A—Fe1A	135.6 (2)	C3B—Fe3B—Fe1B	133.27 (19)
C3A—Fe3A—Fe1A	73.7 (2)	C2B—Fe3B—Fe1B	73.99 (18)
C2A—Fe3A—Fe1A	133.4 (2)	C4B—Fe3B—Fe1B	134.24 (19)
Te2A—Fe3A—Fe1A	55.44 (2)	Te1B—Fe3B—Fe1B	55.28 (2)
Te1A—Fe3A—Fe1A	55.52 (2)	Te2B—Fe3B—Fe1B	55.09 (2)
Fe2A—Fe3A—Fe1A	86.03 (3)	Fe2B—Fe3B—Fe1B	85.21 (3)
C6A—Fe2A—C7A	94.8 (3)	C7B—Fe2B—C6B	99.9 (3)
C6A—Fe2A—C5A	99.2 (3)	C7B—Fe2B—C5B	94.5 (3)
C7A—Fe2A—C5A	102.5 (3)	C6B—Fe2B—C5B	102.4 (2)
C6A—Fe2A—Te1A	87.65 (19)	C7B—Fe2B—Te2B	87.56 (18)
C7A—Fe2A—Te1A	157.9 (2)	C6B—Fe2B—Te2B	100.12 (18)
C5A—Fe2A—Te1A	98.8 (2)	C5B—Fe2B—Te2B	156.62 (18)
C6A—Fe2A—Te2A	159.8 (2)	C7B—Fe2B—Te1B	163.91 (19)
C7A—Fe2A—Te2A	86.8 (2)	C6B—Fe2B—Te1B	94.78 (19)
C5A—Fe2A—Te2A	100.1 (2)	C5B—Fe2B—Te1B	88.76 (19)
Te1A—Fe2A—Te2A	83.52 (3)	Te2B—Fe2B—Te1B	83.33 (3)
C6A—Fe2A—Fe3A	101.3 (2)	C7B—Fe2B—Fe3B	105.69 (19)
C7A—Fe2A—Fe3A	99.3 (2)	C6B—Fe2B—Fe3B	145.1 (2)
C5A—Fe2A—Fe3A	148.5 (2)	C5B—Fe2B—Fe3B	98.86 (18)
Te1A—Fe2A—Fe3A	58.74 (3)	Te2B—Fe2B—Fe3B	58.38 (2)
Te2A—Fe2A—Fe3A	58.60 (3)	Te1B—Fe2B—Fe3B	58.23 (2)
O1A—C1A—Fe1A	175.8 (6)	O1B—C1B—Fe1B	175.6 (5)
O2A—C2A—Fe3A	176.2 (6)	O2B—C2B—Fe3B	174.9 (5)
O3A—C3A—Fe3A	174.1 (6)	O3B—C3B—Fe3B	177.2 (5)
O4A—C4A—Fe3A	175.0 (6)	O4B—C4B—Fe3B	176.6 (6)
O5A—C5A—Fe2A	179.5 (8)	O5B—C5B—Fe2B	178.0 (5)
O6A—C6A—Fe2A	178.9 (6)	O6B—C6B—Fe2B	177.9 (6)
O7A—C7A—Fe2A	178.2 (6)	O7B—C7B—Fe2B	179.3 (6)
N1A—C01A—C02A	116.2 (5)	N1B—C01B—C02B	115.1 (5)
N1A—C01A—C51A	135.9 (5)	N1B—C01B—C51B	135.9 (5)
C02A—C01A—C51A	107.6 (5)	C02B—C01B—C51B	108.3 (5)
N2A—C02A—C01A	115.2 (5)	N2B—C02B—C01B	116.2 (5)
N2A—C02A—C59A	136.7 (5)	N2B—C02B—C59B	135.4 (5)
C01A—C02A—C59A	107.9 (5)	C01B—C02B—C59B	107.9 (5)
C12A—C11A—C16A	121.6 (5)	C12B—C11B—C16B	121.8 (5)
C12A—C11A—N1A	117.2 (5)	C12B—C11B—N1B	120.3 (5)
C16A—C11A—N1A	121.2 (5)	C16B—C11B—N1B	117.9 (5)
C13A—C12A—C11A	117.8 (6)	C13B—C12B—C11B	117.6 (5)
C13A—C12A—C20A	118.7 (6)	C13B—C12B—C20B	119.2 (5)
C11A—C12A—C20A	123.5 (5)	C11B—C12B—C20B	123.2 (5)
C14A—C13A—C12A	122.2 (6)	C14B—C13B—C12B	121.3 (6)
C14A—C13A—H13B	118.9	C14B—C13B—H13A	119.3
C12A—C13A—H13B	118.9	C12B—C13B—H13A	119.3
C13A—C14A—C15A	119.7 (6)	C13B—C14B—C15B	119.9 (6)
C13A—C14A—H14B	120.1	C13B—C14B—H14A	120.1
C15A—C14A—H14B	120.1	C15B—C14B—H14A	120.1
C14A—C15A—C16A	122.0 (6)	C14B—C15B—C16B	122.1 (6)
C14A—C15A—H15B	119.0	C14B—C15B—H15A	118.9
C16A—C15A—H15B	119.0	C16B—C15B—H15A	118.9
C15A—C16A—C11A	116.6 (6)	C15B—C16B—C11B	117.3 (6)
C15A—C16A—C17A	120.4 (5)	C15B—C16B—C17B	119.3 (5)
C11A—C16A—C17A	122.9 (5)	C11B—C16B—C17B	123.3 (5)
C16A—C17A—C19A	112.4 (5)	C16B—C17B—C18B	111.2 (6)
C16A—C17A—C18A	112.9 (6)	C16B—C17B—C19B	112.4 (5)
C19A—C17A—C18A	109.8 (6)	C18B—C17B—C19B	110.1 (5)
C16A—C17A—H17A	107.1	C16B—C17B—H17B	107.6
C19A—C17A—H17A	107.1	C18B—C17B—H17B	107.6
C18A—C17A—H17A	107.1	C19B—C17B—H17B	107.6
C17A—C18A—H18D	109.5	C17B—C18B—H18A	109.5
C17A—C18A—H18E	109.5	C17B—C18B—H18B	109.5
H18D—C18A—H18E	109.5	H18A—C18B—H18B	109.5
C17A—C18A—H18F	109.5	C17B—C18B—H18C	109.5
H18D—C18A—H18F	109.5	H18A—C18B—H18C	109.5
H18E—C18A—H18F	109.5	H18B—C18B—H18C	109.5
C17A—C19A—H19A	109.5	C17B—C19B—H19D	109.5
C17A—C19A—H19B	109.5	C17B—C19B—H19E	109.5
H19A—C19A—H19B	109.5	H19D—C19B—H19E	109.5
C17A—C19A—H19C	109.5	C17B—C19B—H19F	109.5
H19A—C19A—H19C	109.5	H19D—C19B—H19F	109.5
H19B—C19A—H19C	109.5	H19E—C19B—H19F	109.5
C12A—C20A—C21A	111.6 (6)	C12B—C20B—C22B	111.7 (5)
C12A—C20A—C22A	112.1 (5)	C12B—C20B—C21B	112.6 (5)
C21A—C20A—C22A	110.0 (5)	C22B—C20B—C21B	108.9 (5)
C12A—C20A—H20B	107.7	C12B—C20B—H20A	107.8
C21A—C20A—H20B	107.7	C22B—C20B—H20A	107.8
C22A—C20A—H20B	107.7	C21B—C20B—H20A	107.8
C20A—C21A—H21D	109.5	C20B—C21B—H21A	109.5
C20A—C21A—H21E	109.5	C20B—C21B—H21B	109.5
H21D—C21A—H21E	109.5	H21A—C21B—H21B	109.5
C20A—C21A—H21F	109.5	C20B—C21B—H21C	109.5
H21D—C21A—H21F	109.5	H21A—C21B—H21C	109.5
H21E—C21A—H21F	109.5	H21B—C21B—H21C	109.5
C20A—C22A—H22D	109.5	C20B—C22B—H22A	109.5
C20A—C22A—H22E	109.5	C20B—C22B—H22B	109.5
H22D—C22A—H22E	109.5	H22A—C22B—H22B	109.5
C20A—C22A—H22F	109.5	C20B—C22B—H22C	109.5
H22D—C22A—H22F	109.5	H22A—C22B—H22C	109.5
H22E—C22A—H22F	109.5	H22B—C22B—H22C	109.5
C36A—C31A—C32A	121.6 (5)	C32B—C31B—C36B	122.6 (5)
C36A—C31A—N2A	121.2 (5)	C32B—C31B—N2B	120.1 (5)
C32A—C31A—N2A	117.2 (5)	C36B—C31B—N2B	117.3 (5)
C33A—C32A—C31A	117.4 (5)	C33B—C32B—C31B	116.7 (5)
C33A—C32A—C40A	119.7 (5)	C33B—C32B—C40B	120.6 (5)
C31A—C32A—C40A	122.8 (5)	C31B—C32B—C40B	122.6 (5)
C32A—C33A—C34A	121.8 (6)	C34B—C33B—C32B	122.0 (6)
C32A—C33A—H33B	119.1	C34B—C33B—H33A	119.0
C34A—C33A—H33B	119.1	C32B—C33B—H33A	119.0
C35A—C34A—C33A	119.7 (5)	C35B—C34B—C33B	120.1 (6)
C35A—C34A—H34B	120.2	C35B—C34B—H34A	120.0
C33A—C34A—H34B	120.2	C33B—C34B—H34A	120.0
C34A—C35A—C36A	121.6 (5)	C34B—C35B—C36B	121.6 (6)
C34A—C35A—H35A	119.2	C34B—C35B—H35B	119.2
C36A—C35A—H35A	119.2	C36B—C35B—H35B	119.2
C35A—C36A—C31A	117.9 (5)	C35B—C36B—C31B	117.0 (6)
C35A—C36A—C37A	119.0 (5)	C35B—C36B—C37B	119.4 (5)
C31A—C36A—C37A	123.1 (5)	C31B—C36B—C37B	123.4 (5)
C38A—C37A—C36A	111.6 (6)	C36B—C37B—C38B	112.0 (6)
C38A—C37A—C39A	108.5 (5)	C36B—C37B—C39B	111.4 (5)
C36A—C37A—C39A	112.7 (5)	C38B—C37B—C39B	110.0 (5)
C38A—C37A—H37A	107.9	C36B—C37B—H37B	107.8
C36A—C37A—H37A	107.9	C38B—C37B—H37B	107.8
C39A—C37A—H37A	107.9	C39B—C37B—H37B	107.8
C37A—C38A—H38D	109.5	C37B—C38B—H38A	109.5
C37A—C38A—H38E	109.5	C37B—C38B—H38B	109.5
H38D—C38A—H38E	109.5	H38A—C38B—H38B	109.5
C37A—C38A—H38F	109.5	C37B—C38B—H38C	109.5
H38D—C38A—H38F	109.5	H38A—C38B—H38C	109.5
H38E—C38A—H38F	109.5	H38B—C38B—H38C	109.5
C37A—C39A—H39A	109.5	C37B—C39B—H39D	109.5
C37A—C39A—H39B	109.5	C37B—C39B—H39E	109.5
H39A—C39A—H39B	109.5	H39D—C39B—H39E	109.5
C37A—C39A—H39C	109.5	C37B—C39B—H39F	109.5
H39A—C39A—H39C	109.5	H39D—C39B—H39F	109.5
H39B—C39A—H39C	109.5	H39E—C39B—H39F	109.5
C32A—C40A—C41A	112.4 (5)	C32B—C40B—C42B	112.2 (5)
C32A—C40A—C42A	110.5 (5)	C32B—C40B—C41B	112.7 (5)
C41A—C40A—C42A	110.0 (5)	C42B—C40B—C41B	110.6 (5)
C32A—C40A—H40B	108.0	C32B—C40B—H40A	107.0
C41A—C40A—H40B	108.0	C42B—C40B—H40A	107.0
C42A—C40A—H40B	108.0	C41B—C40B—H40A	107.0
C40A—C41A—H41D	109.5	C40B—C41B—H41A	109.5
C40A—C41A—H41E	109.5	C40B—C41B—H41B	109.5
H41D—C41A—H41E	109.5	H41A—C41B—H41B	109.5
C40A—C41A—H41F	109.5	C40B—C41B—H41C	109.5
H41D—C41A—H41F	109.5	H41A—C41B—H41C	109.5
H41E—C41A—H41F	109.5	H41B—C41B—H41C	109.5
C40A—C42A—H42A	109.5	C40B—C42B—H42D	109.5
C40A—C42A—H42B	109.5	C40B—C42B—H42E	109.5
H42A—C42A—H42B	109.5	H42D—C42B—H42E	109.5
C40A—C42A—H42C	109.5	C40B—C42B—H42F	109.5
H42A—C42A—H42C	109.5	H42D—C42B—H42F	109.5
H42B—C42A—H42C	109.5	H42E—C42B—H42F	109.5
C52A—C51A—C60A	118.8 (5)	C52B—C51B—C60B	119.0 (5)
C52A—C51A—C01A	135.5 (5)	C52B—C51B—C01B	136.0 (5)
C60A—C51A—C01A	105.7 (4)	C60B—C51B—C01B	105.0 (5)
C51A—C52A—C53A	118.4 (5)	C51B—C52B—C53B	118.1 (6)
C51A—C52A—H52A	120.8	C51B—C52B—H52B	121.0
C53A—C52A—H52A	120.8	C53B—C52B—H52B	121.0
C54A—C53A—C52A	122.4 (5)	C54B—C53B—C52B	122.9 (6)
C54A—C53A—H53A	118.8	C54B—C53B—H53B	118.6
C52A—C53A—H53A	118.8	C52B—C53B—H53B	118.6
C53A—C54A—C55A	120.8 (6)	C53B—C54B—C55B	120.3 (6)
C53A—C54A—H54A	119.6	C53B—C54B—H54B	119.9
C55A—C54A—H54A	119.6	C55B—C54B—H54B	119.9
C60A—C55A—C56A	116.0 (5)	C60B—C55B—C54B	116.3 (6)
C60A—C55A—C54A	116.0 (5)	C60B—C55B—C56B	116.4 (6)
C56A—C55A—C54A	128.0 (6)	C54B—C55B—C56B	127.3 (6)
C57A—C56A—C55A	120.8 (6)	C57B—C56B—C55B	121.1 (6)
C57A—C56A—H56A	119.6	C57B—C56B—H56B	119.5
C55A—C56A—H56A	119.6	C55B—C56B—H56B	119.5
C56A—C57A—C58A	123.2 (6)	C56B—C57B—C58B	121.8 (6)
C56A—C57A—H57A	118.4	C56B—C57B—H57B	119.1
C58A—C57A—H57A	118.4	C58B—C57B—H57B	119.1
C59A—C58A—C57A	118.2 (5)	C59B—C58B—C57B	118.6 (6)
C59A—C58A—H58A	120.9	C59B—C58B—H58B	120.7
C57A—C58A—H58A	120.9	C57B—C58B—H58B	120.7
C58A—C59A—C60A	118.7 (5)	C58B—C59B—C60B	119.5 (5)
C58A—C59A—C02A	135.9 (5)	C58B—C59B—C02B	135.6 (6)
C60A—C59A—C02A	105.4 (5)	C60B—C59B—C02B	105.0 (5)
C55A—C60A—C51A	123.5 (5)	C55B—C60B—C51B	123.5 (6)
C55A—C60A—C59A	123.2 (5)	C55B—C60B—C59B	122.7 (5)
C51A—C60A—C59A	113.3 (5)	C51B—C60B—C59B	113.8 (5)
C01A—N1A—C11A	117.4 (4)	C01B—N1B—C11B	117.9 (4)
C01A—N1A—Fe1A	112.9 (3)	C01B—N1B—Fe1B	113.1 (3)
C11A—N1A—Fe1A	129.3 (3)	C11B—N1B—Fe1B	128.4 (3)
C02A—N2A—C31A	116.6 (5)	C02B—N2B—C31B	115.5 (4)
C02A—N2A—Fe1A	113.2 (4)	C02B—N2B—Fe1B	112.7 (3)
C31A—N2A—Fe1A	129.7 (3)	C31B—N2B—Fe1B	131.1 (4)