Iron(II) complexes of di­methyl­tri­aza­cyclo­phane

Treatment of the ortho-tri­aza­cyclo­phane 1,4-di­methyl­tribenzo[b,e,h][1,4,7]tri­aza­cyclo­nona-2,5,8-triene [(C₆H₅)₃(NH)(NCH₃)₂, L1] with Fe[N(SiMe₃)₂]₂ yields the dimeric iron(II) complex bis­(μ-1,4-di­methyl­tribenzo[b,e,h][1,4,7]tri­aza­cyclo­nona-2,5,8-trien-7-ido)bis­[(μ-1,4-di­methyl­tribenzo[b,e,h][1,4,7]tri­aza­cyclo­nona-2,5,8-trien-7-ido)iron(II)], [Fe(C₂₀H₁₈N₃)₄] or Fe₂(L1)₄ (9). Dissolution of 9 in tetra­hydro­furan (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis­(μ-1,4-di­methyl­tribenzo[b,e,h][1,4,7]tri­aza­cyclo­nona-2,5,8-trien-7-ido-κN⁷)bis­(tetra­hydro­furan-κO)iron(II), [Fe(C₂₀H₁₈N₃)₂(C₄H₈O)₂] or (L1)₂Fe(THF)₂ (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic tri­aza­cyclo­phane ligand L1⁻ is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ³-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1⁻ ligands are bound in either a η²-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η¹-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding inter­action between the two metal centers, consistent with the relatively long Fe...Fe distance of 2.912 (1) Å observed in the solid state.

Computing details

For both structures, data collection: APEX2 (Bruker, 2014); cell refinement: SAINT (Bruker, 2014); data reduction: SAINT (Bruker, 2014); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015) and SHELXLE (Hübschle et al., 2011); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis(µ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)-1:2κ²N¹,N⁷:κN⁷; 1:2κN⁷:κ²N⁷,C⁶-bis[(µ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN⁷)iron(II)] (9)

Crystal data

[Fe(C20H18N3)4]	F(000) = 2752
Mr = 1313.19	Dx = 1.059 Mg m^−3
Monoclinic, P21/c	Cu Kα radiation, λ = 1.54178 Å
a = 21.758 (2) Å	Cell parameters from 8887 reflections
b = 12.7682 (13) Å	θ = 3.0–65.8°
c = 31.382 (3) Å	µ = 3.17 mm^−1
β = 109.191 (5)°	T = 100 K
V = 8233.7 (14) Å^3	Rod, red
Z = 4	0.11 × 0.06 × 0.05 mm

Data collection

Bruker Prospector CCD diffractometer	14191 independent reflections
Radiation source: I-mu-S microsource X-ray tube	8827 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromator	Rint = 0.133
ω and phi scans	θmax = 66.9°, θmin = 2.2°
Absorption correction: multi-scan (APEX2; Bruker, 2014)	h = −25→25
Tmin = 0.478, Tmax = 0.753	k = −14→15
52565 measured reflections	l = −23→37

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)] = 0.076	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.193	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0816P)^2 + 5.4245P] where P = (Fo^2 + 2Fc^2)/3
14191 reflections	(Δ/σ)max < 0.001
855 parameters	Δρmax = 0.79 e Å^−3
0 restraints	Δρmin = −0.54 e Å^−3

Special details

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. The structure contains solvent accessible voids of 2479.0 Ang3 (30% of the unit cell volume). The the residual electron density peaks were not arranged in an interpretable pattern. The hkl file was thus corrected using reverse Fourier transform methods using the SQUEEZE routine (P. van der Sluis & Spek (1990). Acta Cryst. A46, 194-201) as implemented in the program Platon. The resultant files were used in the further refinement. (The FAB file with details of the Squeeze results is appended to this cif file). The Squeeze procedure corrected for 569.8 electrons within the solvent accesible voids, equivalent of eight molecules of tetrahydro furane (the crystallization solvent).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
C1	0.2847 (2)	0.3704 (4)	0.38404 (15)	0.0336 (11)
C2	0.2243 (2)	0.3887 (4)	0.35057 (15)	0.0339 (11)
H2	0.2097	0.3425	0.3255	0.041*
C3	0.1860 (2)	0.4723 (4)	0.35341 (17)	0.0418 (13)
H3	0.1453	0.4826	0.3304	0.050*
C4	0.2056 (3)	0.5413 (4)	0.38898 (18)	0.0509 (15)
H4	0.1784	0.5977	0.3914	0.061*
C5	0.2668 (2)	0.5262 (4)	0.42160 (17)	0.0462 (14)
H5	0.2819	0.5747	0.4457	0.055*
C6	0.3053 (2)	0.4428 (4)	0.41940 (16)	0.0367 (12)
C7	0.4093 (2)	0.5186 (4)	0.45291 (16)	0.0395 (12)
C8	0.4367 (2)	0.5861 (4)	0.48879 (17)	0.0457 (14)
H8	0.4317	0.5719	0.5172	0.055*
C9	0.4713 (3)	0.6743 (4)	0.48399 (19)	0.0510 (15)
H9	0.4911	0.7186	0.5091	0.061*
C10	0.4768 (3)	0.6969 (4)	0.4424 (2)	0.0552 (16)
H10	0.4971	0.7602	0.4383	0.066*
C11	0.4526 (2)	0.6272 (4)	0.40623 (18)	0.0487 (14)
H11	0.4584	0.6421	0.3781	0.058*
C12	0.4198 (2)	0.5352 (4)	0.41123 (16)	0.0398 (12)
C13	0.4224 (2)	0.3570 (4)	0.38532 (15)	0.0364 (12)
C14	0.4872 (2)	0.3433 (4)	0.39039 (16)	0.0413 (12)
H14	0.5136	0.4031	0.3915	0.050*
C15	0.5148 (3)	0.2450 (4)	0.39382 (17)	0.0494 (14)
H15	0.5597	0.2367	0.3975	0.059*
C16	0.4750 (2)	0.1579 (4)	0.39176 (16)	0.0446 (13)
H16	0.4925	0.0893	0.3932	0.053*
C17	0.4108 (2)	0.1712 (4)	0.38768 (15)	0.0362 (11)
H17	0.3846	0.1109	0.3861	0.043*
C18	0.3823 (2)	0.2705 (4)	0.38573 (15)	0.0336 (11)
C19	0.3620 (2)	0.4097 (4)	0.49871 (16)	0.0444 (13)
H19A	0.3348	0.3473	0.4966	0.067*
H19B	0.3417	0.4697	0.5083	0.067*
H19C	0.4052	0.3973	0.5208	0.067*
C20	0.3840 (3)	0.4952 (4)	0.33024 (16)	0.0550 (15)
H20A	0.3566	0.4434	0.3095	0.083*
H20B	0.4257	0.5011	0.3249	0.083*
H20C	0.3620	0.5633	0.3251	0.083*
C21	0.1671 (2)	0.1208 (3)	0.31601 (14)	0.0284 (10)
C22	0.1206 (2)	0.1744 (3)	0.32995 (14)	0.0285 (10)
H22	0.1141	0.1550	0.3574	0.034*
C23	0.0841 (2)	0.2552 (3)	0.30420 (15)	0.0304 (10)
H23	0.0532	0.2909	0.3143	0.036*
C24	0.0924 (2)	0.2842 (4)	0.26395 (15)	0.0334 (11)
H24	0.0662	0.3374	0.2457	0.040*
C25	0.1398 (2)	0.2342 (4)	0.25073 (15)	0.0320 (11)
H25	0.1467	0.2555	0.2237	0.038*
C26	0.1770 (2)	0.1544 (4)	0.27575 (14)	0.0313 (11)
C27	0.2018 (2)	0.0586 (4)	0.21864 (15)	0.0380 (12)
C28	0.2236 (3)	0.0819 (4)	0.18263 (17)	0.0528 (15)
H28	0.2593	0.1282	0.1870	0.063*
C29	0.1935 (3)	0.0383 (5)	0.14064 (18)	0.0631 (18)
H29	0.2095	0.0540	0.1166	0.076*
C30	0.1410 (3)	−0.0274 (5)	0.13302 (17)	0.0627 (18)
H30	0.1192	−0.0539	0.1036	0.075*
C31	0.1202 (3)	−0.0548 (4)	0.16902 (15)	0.0470 (14)
H31	0.0844	−0.1014	0.1641	0.056*
C32	0.1507 (2)	−0.0152 (4)	0.21207 (15)	0.0376 (12)
C33	0.1904 (2)	−0.0967 (4)	0.28417 (15)	0.0356 (11)
C34	0.2103 (3)	−0.1934 (4)	0.27291 (17)	0.0436 (13)
H34	0.1873	−0.2231	0.2443	0.052*
C35	0.2626 (3)	−0.2482 (4)	0.30196 (19)	0.0604 (17)
H35	0.2749	−0.3147	0.2939	0.072*
C36	0.2962 (3)	−0.2022 (5)	0.34327 (18)	0.0571 (16)
H36	0.3320	−0.2378	0.3638	0.069*
C37	0.2781 (2)	−0.1059 (4)	0.35466 (15)	0.0386 (12)
H37	0.3031	−0.0749	0.3825	0.046*
C38	0.2235 (2)	−0.0516 (4)	0.32614 (14)	0.0301 (10)
C39	0.2869 (2)	0.1660 (4)	0.27151 (16)	0.0429 (13)
H39A	0.3206	0.1233	0.2655	0.064*
H39B	0.3015	0.1867	0.3034	0.064*
H39C	0.2788	0.2288	0.2525	0.064*
C40	0.0735 (2)	−0.0973 (4)	0.24384 (15)	0.0366 (12)
H40A	0.0389	−0.0560	0.2226	0.055*
H40B	0.0650	−0.1033	0.2726	0.055*
H40C	0.0745	−0.1674	0.2314	0.055*
C41	0.2244 (2)	0.1888 (4)	0.46888 (15)	0.0305 (11)
C42	0.1949 (2)	0.2835 (4)	0.45118 (16)	0.0345 (11)
H42	0.1842	0.2963	0.4198	0.041*
C43	0.1809 (3)	0.3585 (4)	0.47771 (19)	0.0470 (13)
H43	0.1602	0.4217	0.4646	0.056*
C44	0.1968 (3)	0.3425 (4)	0.5234 (2)	0.0585 (16)
H44	0.1886	0.3953	0.5422	0.070*
C45	0.2250 (3)	0.2480 (4)	0.54172 (17)	0.0469 (14)
H45	0.2361	0.2370	0.5733	0.056*
C46	0.2375 (2)	0.1695 (4)	0.51516 (15)	0.0356 (11)
C47	0.2139 (2)	−0.0121 (4)	0.52683 (15)	0.0350 (11)
C48	0.1787 (2)	−0.0102 (4)	0.55643 (16)	0.0427 (12)
H48	0.1885	0.0425	0.5791	0.051*
C49	0.1303 (3)	−0.0812 (5)	0.55451 (17)	0.0517 (14)
H49	0.1075	−0.0789	0.5757	0.062*
C50	0.1159 (3)	−0.1555 (4)	0.52102 (17)	0.0467 (13)
H50	0.0826	−0.2054	0.5189	0.056*
C51	0.1492 (2)	−0.1588 (4)	0.49038 (16)	0.0427 (13)
H51	0.1375	−0.2096	0.4670	0.051*
C52	0.1998 (2)	−0.0884 (4)	0.49323 (14)	0.0319 (11)
C53	0.2967 (2)	−0.0500 (4)	0.47170 (15)	0.0334 (11)
C54	0.3533 (2)	−0.1058 (4)	0.49256 (15)	0.0400 (12)
H54	0.3512	−0.1785	0.4984	0.048*
C55	0.4128 (2)	−0.0553 (4)	0.50488 (17)	0.0474 (14)
H55	0.4515	−0.0936	0.5192	0.057*
C56	0.4163 (2)	0.0504 (4)	0.49650 (17)	0.0459 (13)
H56	0.4573	0.0849	0.5053	0.055*
C57	0.3599 (2)	0.1058 (4)	0.47530 (15)	0.0371 (12)
H57	0.3625	0.1784	0.4694	0.044*
C58	0.2997 (2)	0.0570 (4)	0.46250 (14)	0.0309 (11)
C59	0.3147 (2)	0.0667 (4)	0.57586 (15)	0.0479 (14)
H59A	0.3490	0.1159	0.5752	0.058*
H59B	0.3329	−0.0041	0.5817	0.058*
H59C	0.2973	0.0870	0.5998	0.058*
C60	0.2344 (3)	−0.2094 (4)	0.44436 (16)	0.0427 (13)
H60A	0.1900	−0.2332	0.4282	0.064*
H60B	0.2536	−0.2539	0.4709	0.064*
H60C	0.2607	−0.2139	0.4244	0.064*
C61	0.0408 (2)	0.0432 (3)	0.39382 (13)	0.0273 (10)
C62	0.0637 (2)	0.1056 (4)	0.43271 (14)	0.0309 (11)
H62	0.1019	0.0843	0.4561	0.037*
C63	0.0333 (2)	0.1961 (3)	0.43842 (14)	0.0313 (11)
H63	0.0513	0.2370	0.4649	0.038*
C64	−0.0238 (2)	0.2280 (4)	0.40555 (15)	0.0342 (11)
H64	−0.0452	0.2909	0.4088	0.041*
C65	−0.0486 (2)	0.1649 (3)	0.36772 (14)	0.0291 (10)
H65	−0.0884	0.1846	0.3455	0.035*
C66	−0.0181 (2)	0.0751 (3)	0.36100 (13)	0.0257 (10)
C67	−0.1073 (2)	−0.0313 (4)	0.31871 (14)	0.0325 (11)
C68	−0.1663 (2)	−0.0093 (4)	0.28458 (15)	0.0372 (12)
H68	−0.1667	0.0356	0.2604	0.045*
C69	−0.2235 (2)	−0.0522 (4)	0.28602 (16)	0.0427 (13)
H69	−0.2631	−0.0365	0.2628	0.051*
C70	−0.2242 (2)	−0.1180 (4)	0.32079 (16)	0.0411 (12)
H70	−0.2641	−0.1455	0.3221	0.049*
C71	−0.1657 (2)	−0.1435 (4)	0.35389 (15)	0.0348 (11)
H71	−0.1658	−0.1907	0.3773	0.042*
C72	−0.1073 (2)	−0.1012 (4)	0.35337 (14)	0.0317 (11)
C73	−0.0028 (2)	−0.1795 (4)	0.36796 (14)	0.0320 (11)
C74	−0.0188 (2)	−0.2791 (4)	0.34968 (15)	0.0356 (11)
H74	−0.0590	−0.3087	0.3496	0.043*
C75	0.0201 (2)	−0.3376 (4)	0.33164 (15)	0.0393 (12)
H75	0.0075	−0.4055	0.3195	0.047*
C76	0.0781 (2)	−0.2930 (4)	0.33209 (14)	0.0356 (11)
H76	0.1059	−0.3306	0.3197	0.043*
C77	0.0964 (2)	−0.1947 (4)	0.35019 (14)	0.0325 (11)
H77	0.1368	−0.1667	0.3501	0.039*
C78	0.0569 (2)	−0.1339 (3)	0.36900 (13)	0.0280 (10)
C79	−0.0450 (2)	0.0685 (4)	0.27994 (14)	0.0354 (11)
H79A	−0.0621	0.0224	0.2537	0.053*
H79B	0.0001	0.0873	0.2835	0.053*
H79C	−0.0715	0.1321	0.2754	0.053*
C80	−0.0478 (2)	−0.1707 (4)	0.42861 (15)	0.0432 (13)
H80A	−0.0658	−0.2417	0.4235	0.065*
H80B	−0.0751	−0.1268	0.4408	0.065*
H80C	−0.0035	−0.1731	0.4502	0.065*
Fe1	0.17367 (3)	0.00329 (6)	0.40199 (2)	0.02762 (18)
Fe2	0.25881 (3)	0.15927 (6)	0.38298 (2)	0.03122 (19)
N1	0.31703 (17)	0.2743 (3)	0.38190 (12)	0.0315 (9)
N2	0.36834 (18)	0.4317 (3)	0.45443 (13)	0.0384 (10)
N3	0.39530 (19)	0.4622 (3)	0.37670 (13)	0.0399 (10)
N4	0.20378 (16)	0.0392 (3)	0.34477 (11)	0.0277 (8)
N5	0.22650 (18)	0.1048 (3)	0.26126 (12)	0.0374 (10)
N6	0.13593 (18)	−0.0458 (3)	0.25134 (12)	0.0330 (9)
N7	0.24007 (17)	0.1133 (3)	0.44047 (11)	0.0292 (9)
N8	0.26247 (18)	0.0687 (3)	0.53236 (12)	0.0344 (9)
N9	0.23263 (18)	−0.0987 (3)	0.45908 (11)	0.0317 (9)
N10	0.08062 (16)	−0.0371 (3)	0.38772 (11)	0.0268 (8)
N11	−0.04708 (17)	0.0144 (3)	0.32030 (11)	0.0298 (9)
N12	−0.04644 (17)	−0.1268 (3)	0.38618 (11)	0.0282 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.028 (2)	0.033 (3)	0.035 (3)	−0.002 (2)	0.004 (2)	0.002 (2)
C2	0.034 (3)	0.026 (3)	0.035 (3)	−0.001 (2)	0.002 (2)	0.001 (2)
C3	0.031 (3)	0.034 (3)	0.046 (3)	0.003 (2)	−0.007 (2)	−0.001 (2)
C4	0.039 (3)	0.038 (3)	0.061 (4)	0.016 (2)	−0.004 (3)	−0.006 (3)
C5	0.040 (3)	0.042 (3)	0.046 (3)	0.004 (2)	−0.001 (2)	−0.009 (2)
C6	0.022 (2)	0.040 (3)	0.041 (3)	0.005 (2)	0.000 (2)	0.003 (2)
C7	0.029 (3)	0.035 (3)	0.041 (3)	0.007 (2)	−0.007 (2)	0.005 (2)
C8	0.036 (3)	0.043 (3)	0.045 (3)	0.007 (3)	−0.004 (2)	−0.004 (2)
C9	0.039 (3)	0.045 (3)	0.048 (3)	0.003 (3)	−0.014 (2)	−0.006 (3)
C10	0.040 (3)	0.043 (3)	0.063 (4)	−0.003 (3)	−0.010 (3)	0.003 (3)
C11	0.034 (3)	0.051 (3)	0.046 (3)	−0.004 (3)	−0.008 (2)	0.009 (3)
C12	0.033 (3)	0.038 (3)	0.035 (3)	0.005 (2)	−0.007 (2)	0.004 (2)
C13	0.027 (2)	0.044 (3)	0.032 (3)	0.001 (2)	0.0016 (19)	0.002 (2)
C14	0.036 (3)	0.050 (3)	0.036 (3)	−0.007 (3)	0.010 (2)	0.002 (2)
C15	0.032 (3)	0.063 (4)	0.051 (3)	0.007 (3)	0.011 (2)	0.005 (3)
C16	0.038 (3)	0.055 (4)	0.040 (3)	0.012 (3)	0.012 (2)	−0.002 (3)
C17	0.032 (3)	0.042 (3)	0.032 (3)	0.000 (2)	0.007 (2)	−0.001 (2)
C18	0.031 (3)	0.038 (3)	0.029 (2)	0.001 (2)	0.0057 (19)	0.003 (2)
C19	0.038 (3)	0.050 (3)	0.036 (3)	0.002 (3)	−0.001 (2)	−0.007 (2)
C20	0.059 (4)	0.058 (4)	0.034 (3)	−0.005 (3)	−0.003 (2)	0.011 (3)
C21	0.026 (2)	0.028 (2)	0.025 (2)	0.000 (2)	0.0004 (18)	−0.0003 (19)
C22	0.026 (2)	0.035 (3)	0.025 (2)	−0.003 (2)	0.0080 (18)	−0.001 (2)
C23	0.024 (2)	0.027 (3)	0.039 (3)	0.0000 (19)	0.0082 (19)	−0.003 (2)
C24	0.024 (2)	0.036 (3)	0.036 (3)	−0.003 (2)	0.0033 (19)	0.008 (2)
C25	0.026 (2)	0.040 (3)	0.027 (2)	−0.004 (2)	0.0046 (19)	0.003 (2)
C26	0.024 (2)	0.042 (3)	0.026 (2)	−0.007 (2)	0.0050 (18)	−0.005 (2)
C27	0.038 (3)	0.050 (3)	0.027 (3)	0.002 (2)	0.012 (2)	0.001 (2)
C28	0.067 (4)	0.062 (4)	0.036 (3)	−0.006 (3)	0.025 (3)	−0.007 (3)
C29	0.093 (5)	0.073 (4)	0.030 (3)	−0.016 (4)	0.030 (3)	−0.007 (3)
C30	0.095 (5)	0.070 (4)	0.020 (3)	−0.008 (4)	0.015 (3)	−0.008 (3)
C31	0.067 (4)	0.041 (3)	0.028 (3)	−0.002 (3)	0.008 (2)	−0.006 (2)
C32	0.041 (3)	0.043 (3)	0.024 (2)	0.010 (2)	0.005 (2)	0.002 (2)
C33	0.036 (3)	0.035 (3)	0.034 (3)	0.003 (2)	0.009 (2)	−0.005 (2)
C34	0.047 (3)	0.040 (3)	0.039 (3)	0.011 (3)	0.007 (2)	−0.005 (2)
C35	0.067 (4)	0.048 (4)	0.057 (4)	0.029 (3)	0.008 (3)	−0.014 (3)
C36	0.054 (4)	0.064 (4)	0.046 (3)	0.026 (3)	0.007 (3)	−0.001 (3)
C37	0.035 (3)	0.048 (3)	0.030 (3)	0.012 (2)	0.007 (2)	0.000 (2)
C38	0.025 (2)	0.040 (3)	0.027 (2)	0.006 (2)	0.0103 (18)	0.002 (2)
C39	0.028 (3)	0.064 (4)	0.037 (3)	−0.002 (3)	0.012 (2)	−0.002 (3)
C40	0.039 (3)	0.035 (3)	0.031 (3)	0.002 (2)	0.004 (2)	0.000 (2)
C41	0.022 (2)	0.037 (3)	0.033 (3)	−0.002 (2)	0.0090 (18)	−0.008 (2)
C42	0.035 (3)	0.035 (3)	0.036 (3)	0.000 (2)	0.016 (2)	−0.003 (2)
C43	0.050 (3)	0.037 (3)	0.059 (4)	0.000 (3)	0.024 (3)	−0.011 (3)
C44	0.073 (4)	0.042 (4)	0.072 (4)	−0.008 (3)	0.039 (3)	−0.023 (3)
C45	0.064 (4)	0.047 (3)	0.036 (3)	−0.007 (3)	0.025 (3)	−0.014 (3)
C46	0.038 (3)	0.035 (3)	0.035 (3)	−0.010 (2)	0.013 (2)	−0.013 (2)
C47	0.039 (3)	0.035 (3)	0.027 (2)	0.001 (2)	0.006 (2)	0.005 (2)
C48	0.047 (3)	0.050 (3)	0.035 (3)	−0.008 (3)	0.019 (2)	−0.003 (2)
C49	0.058 (4)	0.067 (4)	0.037 (3)	−0.008 (3)	0.025 (3)	−0.001 (3)
C50	0.044 (3)	0.055 (4)	0.042 (3)	−0.007 (3)	0.015 (2)	0.011 (3)
C51	0.041 (3)	0.045 (3)	0.034 (3)	−0.003 (3)	0.001 (2)	−0.001 (2)
C52	0.034 (3)	0.036 (3)	0.023 (2)	−0.001 (2)	0.0043 (19)	0.003 (2)
C53	0.029 (2)	0.043 (3)	0.029 (2)	0.007 (2)	0.0106 (19)	0.000 (2)
C54	0.043 (3)	0.044 (3)	0.033 (3)	0.009 (2)	0.013 (2)	0.010 (2)
C55	0.024 (3)	0.058 (4)	0.054 (3)	0.012 (3)	0.004 (2)	0.012 (3)
C56	0.032 (3)	0.054 (4)	0.050 (3)	0.001 (3)	0.010 (2)	0.006 (3)
C57	0.029 (3)	0.049 (3)	0.031 (3)	0.006 (2)	0.006 (2)	0.006 (2)
C58	0.028 (2)	0.037 (3)	0.029 (2)	0.005 (2)	0.0102 (19)	−0.003 (2)
C59	0.045 (3)	0.067 (4)	0.027 (3)	−0.012 (3)	0.006 (2)	−0.007 (3)
C60	0.053 (3)	0.033 (3)	0.035 (3)	0.003 (2)	0.004 (2)	−0.002 (2)
C61	0.027 (2)	0.034 (3)	0.021 (2)	−0.002 (2)	0.0083 (18)	−0.0014 (19)
C62	0.029 (2)	0.036 (3)	0.027 (2)	0.000 (2)	0.0081 (19)	0.002 (2)
C63	0.040 (3)	0.030 (3)	0.026 (2)	−0.008 (2)	0.013 (2)	−0.007 (2)
C64	0.033 (3)	0.033 (3)	0.035 (3)	0.005 (2)	0.009 (2)	0.000 (2)
C65	0.033 (2)	0.030 (3)	0.024 (2)	0.002 (2)	0.0077 (18)	0.005 (2)
C66	0.026 (2)	0.028 (3)	0.022 (2)	−0.0020 (19)	0.0065 (17)	0.0036 (19)
C67	0.030 (2)	0.042 (3)	0.024 (2)	0.003 (2)	0.0069 (18)	−0.004 (2)
C68	0.033 (3)	0.046 (3)	0.028 (2)	0.009 (2)	0.0038 (19)	0.000 (2)
C69	0.027 (3)	0.066 (4)	0.030 (3)	0.008 (3)	0.003 (2)	−0.004 (3)
C70	0.027 (2)	0.055 (3)	0.040 (3)	−0.001 (2)	0.008 (2)	−0.010 (3)
C71	0.031 (3)	0.045 (3)	0.029 (2)	0.001 (2)	0.011 (2)	0.000 (2)
C72	0.028 (2)	0.038 (3)	0.024 (2)	0.000 (2)	0.0025 (18)	−0.005 (2)
C73	0.033 (3)	0.035 (3)	0.024 (2)	0.007 (2)	0.0031 (19)	0.002 (2)
C74	0.030 (3)	0.034 (3)	0.037 (3)	−0.003 (2)	0.003 (2)	0.003 (2)
C75	0.040 (3)	0.040 (3)	0.032 (3)	0.006 (2)	0.004 (2)	−0.007 (2)
C76	0.035 (3)	0.041 (3)	0.027 (2)	0.013 (2)	0.0050 (19)	−0.002 (2)
C77	0.030 (2)	0.040 (3)	0.024 (2)	0.005 (2)	0.0035 (18)	0.001 (2)
C78	0.029 (2)	0.033 (3)	0.020 (2)	0.006 (2)	0.0051 (18)	0.0056 (19)
C79	0.037 (3)	0.042 (3)	0.024 (2)	0.001 (2)	0.007 (2)	0.003 (2)
C80	0.038 (3)	0.056 (3)	0.032 (3)	0.004 (3)	0.007 (2)	0.009 (2)
Fe1	0.0246 (3)	0.0327 (4)	0.0226 (3)	0.0008 (3)	0.0037 (3)	−0.0012 (3)
Fe2	0.0281 (4)	0.0352 (4)	0.0279 (4)	−0.0007 (3)	0.0058 (3)	−0.0004 (3)
N1	0.0237 (19)	0.030 (2)	0.037 (2)	−0.0012 (17)	0.0041 (16)	0.0004 (17)
N2	0.026 (2)	0.043 (3)	0.035 (2)	0.0028 (19)	−0.0040 (17)	0.0025 (19)
N3	0.037 (2)	0.038 (2)	0.034 (2)	−0.0011 (19)	−0.0020 (18)	0.0014 (19)
N4	0.0224 (18)	0.036 (2)	0.0243 (19)	0.0062 (16)	0.0071 (15)	−0.0028 (16)
N5	0.031 (2)	0.050 (3)	0.030 (2)	−0.0004 (19)	0.0092 (17)	0.0023 (19)
N6	0.032 (2)	0.037 (2)	0.025 (2)	0.0025 (18)	0.0015 (16)	0.0009 (17)
N7	0.0236 (19)	0.036 (2)	0.026 (2)	0.0035 (17)	0.0058 (15)	−0.0040 (17)
N8	0.032 (2)	0.042 (2)	0.025 (2)	−0.0081 (19)	0.0049 (16)	−0.0054 (18)
N9	0.036 (2)	0.031 (2)	0.0237 (19)	−0.0001 (18)	0.0042 (16)	−0.0003 (17)
N10	0.0184 (17)	0.029 (2)	0.028 (2)	−0.0028 (16)	0.0013 (14)	−0.0057 (16)
N11	0.031 (2)	0.033 (2)	0.0239 (19)	0.0048 (17)	0.0070 (15)	0.0022 (16)
N12	0.0223 (18)	0.034 (2)	0.0244 (19)	0.0018 (16)	0.0031 (15)	0.0019 (16)

Geometric parameters (Å, º)

C1—C6	1.401 (6)	C42—H42	0.9500
C1—C2	1.406 (6)	C43—C44	1.375 (8)
C1—N1	1.426 (6)	C43—H43	0.9500
C2—C3	1.376 (6)	C44—C45	1.390 (7)
C2—H2	0.9500	C44—H44	0.9500
C3—C4	1.375 (7)	C45—C46	1.386 (6)
C3—H3	0.9500	C45—H45	0.9500
C4—C5	1.401 (6)	C46—N8	1.432 (6)
C4—H4	0.9500	C47—C48	1.384 (6)
C5—C6	1.370 (7)	C47—C52	1.394 (6)
C5—H5	0.9500	C47—N8	1.446 (6)
C6—N2	1.456 (5)	C48—C49	1.378 (7)
C7—C8	1.388 (7)	C48—H48	0.9500
C7—C12	1.416 (7)	C49—C50	1.373 (7)
C7—N2	1.434 (6)	C49—H49	0.9500
C8—C9	1.391 (7)	C50—C51	1.381 (7)
C8—H8	0.9500	C50—H50	0.9500
C9—C10	1.378 (8)	C51—C52	1.401 (7)
C9—H9	0.9500	C51—H51	0.9500
C10—C11	1.403 (7)	C52—N9	1.476 (6)
C10—H10	0.9500	C53—C54	1.386 (6)
C11—C12	1.410 (7)	C53—C58	1.401 (6)
C11—H11	0.9500	C53—N9	1.458 (6)
C12—N3	1.395 (6)	C54—C55	1.382 (7)
C13—C14	1.377 (7)	C54—H54	0.9500
C13—C18	1.411 (7)	C55—C56	1.382 (7)
C13—N3	1.456 (6)	C55—H55	0.9500
C14—C15	1.381 (7)	C56—C57	1.383 (6)
C14—H14	0.9500	C56—H56	0.9500
C15—C16	1.397 (7)	C57—C58	1.385 (6)
C15—H15	0.9500	C57—H57	0.9500
C16—C17	1.372 (7)	C58—N7	1.446 (5)
C16—H16	0.9500	C59—N8	1.461 (5)
C17—C18	1.403 (6)	C59—H59A	0.9800
C17—H17	0.9500	C59—H59B	0.9800
C18—N1	1.386 (6)	C59—H59C	0.9800
C19—N2	1.468 (6)	C60—N9	1.492 (6)
C19—H19A	0.9800	C60—H60A	0.9800
C19—H19B	0.9800	C60—H60B	0.9800
C19—H19C	0.9800	C60—H60C	0.9800
C20—N3	1.459 (6)	C61—N10	1.395 (5)
C20—H20A	0.9800	C61—C62	1.405 (6)
C20—H20B	0.9800	C61—C66	1.414 (6)
C20—H20C	0.9800	C62—C63	1.372 (6)
C21—C22	1.404 (6)	C62—H62	0.9500
C21—C26	1.417 (6)	C63—C64	1.389 (6)
C21—N4	1.436 (5)	C63—H63	0.9500
C21—Fe2	2.426 (4)	C64—C65	1.389 (6)
C22—C23	1.388 (6)	C64—H64	0.9500
C22—H22	0.9500	C65—C66	1.375 (6)
C23—C24	1.384 (6)	C65—H65	0.9500
C23—H23	0.9500	C66—N11	1.449 (5)
C24—C25	1.386 (6)	C67—C68	1.403 (6)
C24—H24	0.9500	C67—C72	1.407 (6)
C25—C26	1.376 (6)	C67—N11	1.421 (6)
C25—H25	0.9500	C68—C69	1.375 (7)
C26—N5	1.445 (6)	C68—H68	0.9500
C27—C28	1.394 (7)	C69—C70	1.381 (7)
C27—N5	1.398 (6)	C69—H69	0.9500
C27—C32	1.419 (7)	C70—C71	1.391 (6)
C28—C29	1.381 (7)	C70—H70	0.9500
C28—H28	0.9500	C71—C72	1.387 (6)
C29—C30	1.373 (8)	C71—H71	0.9500
C29—H29	0.9500	C72—N12	1.422 (5)
C30—C31	1.393 (7)	C73—C74	1.392 (6)
C30—H30	0.9500	C73—C78	1.414 (6)
C31—C32	1.390 (6)	C73—N12	1.428 (6)
C31—H31	0.9500	C74—C75	1.383 (7)
C32—N6	1.427 (6)	C74—H74	0.9500
C33—C34	1.392 (6)	C75—C76	1.381 (7)
C33—C38	1.401 (6)	C75—H75	0.9500
C33—N6	1.444 (6)	C76—C77	1.382 (6)
C34—C35	1.390 (7)	C76—H76	0.9500
C34—H34	0.9500	C77—C78	1.423 (6)
C35—C36	1.392 (7)	C77—H77	0.9500
C35—H35	0.9500	C78—N10	1.393 (5)
C36—C37	1.373 (7)	C79—N11	1.456 (5)
C36—H36	0.9500	C79—H79A	0.9800
C37—C38	1.413 (6)	C79—H79B	0.9800
C37—H37	0.9500	C79—H79C	0.9800
C38—N4	1.426 (6)	C80—N12	1.454 (6)
C39—N5	1.470 (6)	C80—H80A	0.9800
C39—H39A	0.9800	C80—H80B	0.9800
C39—H39B	0.9800	C80—H80C	0.9800
C39—H39C	0.9800	Fe1—N10	1.992 (3)
C40—N6	1.458 (6)	Fe1—N7	2.091 (4)
C40—H40A	0.9800	Fe1—N4	2.154 (4)
C40—H40B	0.9800	Fe1—N9	2.245 (3)
C40—H40C	0.9800	Fe1—Fe2	2.9121 (10)
C41—C42	1.396 (6)	Fe2—N1	1.947 (4)
C41—C46	1.407 (6)	Fe2—N7	2.061 (4)
C41—N7	1.429 (5)	Fe2—N4	2.068 (4)
C42—C43	1.367 (6)
C6—C1—C2	117.3 (4)	C50—C51—H51	119.4
C6—C1—N1	124.8 (4)	C52—C51—H51	119.4
C2—C1—N1	117.5 (4)	C47—C52—C51	118.0 (5)
C3—C2—C1	121.2 (4)	C47—C52—N9	124.9 (4)
C3—C2—H2	119.4	C51—C52—N9	117.0 (4)
C1—C2—H2	119.4	C54—C53—C58	120.2 (5)
C4—C3—C2	121.1 (4)	C54—C53—N9	122.0 (4)
C4—C3—H3	119.4	C58—C53—N9	117.7 (4)
C2—C3—H3	119.4	C55—C54—C53	119.8 (5)
C3—C4—C5	118.1 (5)	C55—C54—H54	120.1
C3—C4—H4	120.9	C53—C54—H54	120.1
C5—C4—H4	120.9	C56—C55—C54	120.5 (5)
C6—C5—C4	121.4 (5)	C56—C55—H55	119.8
C6—C5—H5	119.3	C54—C55—H55	119.8
C4—C5—H5	119.3	C55—C56—C57	119.7 (5)
C5—C6—C1	120.8 (4)	C55—C56—H56	120.2
C5—C6—N2	118.6 (4)	C57—C56—H56	120.2
C1—C6—N2	120.7 (4)	C56—C57—C58	120.9 (5)
C8—C7—C12	120.0 (5)	C56—C57—H57	119.5
C8—C7—N2	124.0 (5)	C58—C57—H57	119.5
C12—C7—N2	115.9 (4)	C57—C58—C53	118.9 (4)
C7—C8—C9	121.2 (5)	C57—C58—N7	122.0 (4)
C7—C8—H8	119.4	C53—C58—N7	119.2 (4)
C9—C8—H8	119.4	N8—C59—H59A	109.5
C10—C9—C8	119.4 (5)	N8—C59—H59B	109.5
C10—C9—H9	120.3	H59A—C59—H59B	109.5
C8—C9—H9	120.3	N8—C59—H59C	109.5
C9—C10—C11	120.5 (5)	H59A—C59—H59C	109.5
C9—C10—H10	119.8	H59B—C59—H59C	109.5
C11—C10—H10	119.8	N9—C60—H60A	109.5
C10—C11—C12	120.5 (5)	N9—C60—H60B	109.5
C10—C11—H11	119.7	H60A—C60—H60B	109.5
C12—C11—H11	119.7	N9—C60—H60C	109.5
N3—C12—C11	123.3 (5)	H60A—C60—H60C	109.5
N3—C12—C7	118.7 (4)	H60B—C60—H60C	109.5
C11—C12—C7	118.0 (5)	N10—C61—C62	118.5 (4)
C14—C13—C18	120.8 (5)	N10—C61—C66	124.5 (4)
C14—C13—N3	118.4 (4)	C62—C61—C66	116.5 (4)
C18—C13—N3	120.7 (4)	C63—C62—C61	122.9 (4)
C13—C14—C15	121.9 (5)	C63—C62—H62	118.5
C13—C14—H14	119.1	C61—C62—H62	118.5
C15—C14—H14	119.1	C62—C63—C64	120.1 (4)
C14—C15—C16	118.2 (5)	C62—C63—H63	120.0
C14—C15—H15	120.9	C64—C63—H63	120.0
C16—C15—H15	120.9	C65—C64—C63	117.8 (4)
C17—C16—C15	120.1 (5)	C65—C64—H64	121.1
C17—C16—H16	119.9	C63—C64—H64	121.1
C15—C16—H16	119.9	C66—C65—C64	122.9 (4)
C16—C17—C18	122.6 (5)	C66—C65—H65	118.6
C16—C17—H17	118.7	C64—C65—H65	118.6
C18—C17—H17	118.7	C65—C66—C61	119.8 (4)
N1—C18—C17	117.5 (4)	C65—C66—N11	119.2 (4)
N1—C18—C13	126.2 (4)	C61—C66—N11	121.0 (4)
C17—C18—C13	116.2 (4)	C68—C67—C72	119.0 (4)
N2—C19—H19A	109.5	C68—C67—N11	123.1 (4)
N2—C19—H19B	109.5	C72—C67—N11	117.9 (4)
H19A—C19—H19B	109.5	C69—C68—C67	120.4 (5)
N2—C19—H19C	109.5	C69—C68—H68	119.8
H19A—C19—H19C	109.5	C67—C68—H68	119.8
H19B—C19—H19C	109.5	C68—C69—C70	120.9 (4)
N3—C20—H20A	109.5	C68—C69—H69	119.5
N3—C20—H20B	109.5	C70—C69—H69	119.5
H20A—C20—H20B	109.5	C69—C70—C71	119.2 (5)
N3—C20—H20C	109.5	C69—C70—H70	120.4
H20A—C20—H20C	109.5	C71—C70—H70	120.4
H20B—C20—H20C	109.5	C72—C71—C70	121.2 (5)
C22—C21—C26	117.8 (4)	C72—C71—H71	119.4
C22—C21—N4	117.8 (4)	C70—C71—H71	119.4
C26—C21—N4	124.3 (4)	C71—C72—C67	119.2 (4)
C22—C21—Fe2	95.9 (3)	C71—C72—N12	122.8 (4)
C26—C21—Fe2	112.8 (3)	C67—C72—N12	118.0 (4)
N4—C21—Fe2	58.2 (2)	C74—C73—C78	119.3 (4)
C23—C22—C21	120.9 (4)	C74—C73—N12	119.1 (4)
C23—C22—H22	119.5	C78—C73—N12	121.6 (4)
C21—C22—H22	119.5	C75—C74—C73	123.9 (5)
C24—C23—C22	120.6 (4)	C75—C74—H74	118.0
C24—C23—H23	119.7	C73—C74—H74	118.0
C22—C23—H23	119.7	C76—C75—C74	117.0 (5)
C23—C24—C25	118.9 (4)	C76—C75—H75	121.5
C23—C24—H24	120.6	C74—C75—H75	121.5
C25—C24—H24	120.6	C75—C76—C77	121.2 (5)
C26—C25—C24	121.8 (4)	C75—C76—H76	119.4
C26—C25—H25	119.1	C77—C76—H76	119.4
C24—C25—H25	119.1	C76—C77—C78	122.3 (4)
C25—C26—C21	119.9 (4)	C76—C77—H77	118.9
C25—C26—N5	120.3 (4)	C78—C77—H77	118.9
C21—C26—N5	119.7 (4)	N10—C78—C73	125.8 (4)
C28—C27—N5	124.0 (5)	N10—C78—C77	117.9 (4)
C28—C27—C32	118.9 (4)	C73—C78—C77	116.3 (4)
N5—C27—C32	117.1 (4)	N11—C79—H79A	109.5
C29—C28—C27	120.5 (6)	N11—C79—H79B	109.5
C29—C28—H28	119.8	H79A—C79—H79B	109.5
C27—C28—H28	119.8	N11—C79—H79C	109.5
C30—C29—C28	121.2 (5)	H79A—C79—H79C	109.5
C30—C29—H29	119.4	H79B—C79—H79C	109.5
C28—C29—H29	119.4	N12—C80—H80A	109.5
C29—C30—C31	119.1 (5)	N12—C80—H80B	109.5
C29—C30—H30	120.5	H80A—C80—H80B	109.5
C31—C30—H30	120.5	N12—C80—H80C	109.5
C32—C31—C30	121.2 (5)	H80A—C80—H80C	109.5
C32—C31—H31	119.4	H80B—C80—H80C	109.5
C30—C31—H31	119.4	N10—Fe1—N7	139.63 (14)
C31—C32—C27	119.0 (5)	N10—Fe1—N4	115.65 (13)
C31—C32—N6	124.6 (5)	N7—Fe1—N4	89.81 (14)
C27—C32—N6	116.4 (4)	N10—Fe1—N9	107.53 (14)
C34—C33—C38	119.8 (4)	N7—Fe1—N9	79.85 (13)
C34—C33—N6	118.0 (4)	N4—Fe1—N9	122.57 (14)
C38—C33—N6	122.3 (4)	N10—Fe1—Fe2	143.01 (11)
C35—C34—C33	122.4 (5)	N7—Fe1—Fe2	45.05 (10)
C35—C34—H34	118.8	N4—Fe1—Fe2	45.18 (10)
C33—C34—H34	118.8	N9—Fe1—Fe2	108.97 (10)
C34—C35—C36	117.7 (5)	N1—Fe2—N7	123.16 (15)
C34—C35—H35	121.1	N1—Fe2—N4	143.61 (15)
C36—C35—H35	121.1	N7—Fe2—N4	93.04 (14)
C37—C36—C35	120.9 (5)	N1—Fe2—C21	119.49 (15)
C37—C36—H36	119.6	N7—Fe2—C21	110.96 (15)
C35—C36—H36	119.6	N4—Fe2—C21	36.19 (14)
C36—C37—C38	121.8 (5)	N1—Fe2—Fe1	168.73 (11)
C36—C37—H37	119.1	N7—Fe2—Fe1	45.87 (10)
C38—C37—H37	119.1	N4—Fe2—Fe1	47.62 (10)
C33—C38—C37	117.4 (4)	C21—Fe2—Fe1	68.99 (11)
C33—C38—N4	126.0 (4)	C18—N1—C1	122.3 (4)
C37—C38—N4	116.3 (4)	C18—N1—Fe2	128.7 (3)
N5—C39—H39A	109.5	C1—N1—Fe2	108.3 (3)
N5—C39—H39B	109.5	C7—N2—C6	109.9 (4)
H39A—C39—H39B	109.5	C7—N2—C19	115.6 (4)
N5—C39—H39C	109.5	C6—N2—C19	112.0 (4)
H39A—C39—H39C	109.5	C12—N3—C13	116.3 (4)
H39B—C39—H39C	109.5	C12—N3—C20	118.6 (4)
N6—C40—H40A	109.5	C13—N3—C20	112.2 (4)
N6—C40—H40B	109.5	C38—N4—C21	120.8 (3)
H40A—C40—H40B	109.5	C38—N4—Fe2	130.2 (3)
N6—C40—H40C	109.5	C21—N4—Fe2	85.6 (2)
H40A—C40—H40C	109.5	C38—N4—Fe1	112.6 (3)
H40B—C40—H40C	109.5	C21—N4—Fe1	114.8 (3)
C42—C41—C46	118.2 (4)	Fe2—N4—Fe1	87.20 (13)
C42—C41—N7	120.6 (4)	C27—N5—C26	113.2 (4)
C46—C41—N7	121.1 (4)	C27—N5—C39	117.9 (4)
C43—C42—C41	122.0 (5)	C26—N5—C39	113.7 (4)
C43—C42—H42	119.0	C32—N6—C33	112.0 (4)
C41—C42—H42	119.0	C32—N6—C40	116.6 (4)
C42—C43—C44	120.0 (5)	C33—N6—C40	114.5 (4)
C42—C43—H43	120.0	C41—N7—C58	113.5 (3)
C44—C43—H43	120.0	C41—N7—Fe2	120.7 (3)
C43—C44—C45	119.1 (5)	C58—N7—Fe2	98.9 (3)
C43—C44—H44	120.4	C41—N7—Fe1	123.5 (3)
C45—C44—H44	120.4	C58—N7—Fe1	106.5 (3)
C46—C45—C44	121.7 (5)	Fe2—N7—Fe1	89.07 (13)
C46—C45—H45	119.1	C46—N8—C47	115.1 (4)
C44—C45—H45	119.1	C46—N8—C59	116.8 (4)
C45—C46—C41	118.7 (5)	C47—N8—C59	114.4 (4)
C45—C46—N8	123.3 (4)	C53—N9—C52	114.4 (3)
C41—C46—N8	118.0 (4)	C53—N9—C60	111.7 (4)
C48—C47—C52	119.2 (5)	C52—N9—C60	112.1 (4)
C48—C47—N8	116.8 (4)	C53—N9—Fe1	102.3 (3)
C52—C47—N8	124.1 (4)	C52—N9—Fe1	104.0 (3)
C49—C48—C47	122.9 (5)	C60—N9—Fe1	111.6 (3)
C49—C48—H48	118.6	C78—N10—C61	123.3 (3)
C47—C48—H48	118.6	C78—N10—Fe1	122.2 (3)
C50—C49—C48	117.8 (5)	C61—N10—Fe1	114.2 (3)
C50—C49—H49	121.1	C67—N11—C66	112.4 (3)
C48—C49—H49	121.1	C67—N11—C79	117.2 (3)
C49—C50—C51	121.0 (5)	C66—N11—C79	112.6 (3)
C49—C50—H50	119.5	C72—N12—C73	113.7 (3)
C51—C50—H50	119.5	C72—N12—C80	117.2 (4)
C50—C51—C52	121.1 (5)	C73—N12—C80	113.6 (4)
C6—C1—C2—C3	−2.4 (7)	N11—C67—C72—N12	−3.9 (6)
N1—C1—C2—C3	171.3 (4)	C78—C73—C74—C75	−0.7 (7)
C1—C2—C3—C4	0.4 (8)	N12—C73—C74—C75	−179.2 (4)
C2—C3—C4—C5	2.1 (9)	C73—C74—C75—C76	−0.1 (7)
C3—C4—C5—C6	−2.6 (9)	C74—C75—C76—C77	0.6 (7)
C4—C5—C6—C1	0.6 (8)	C75—C76—C77—C78	−0.4 (7)
C4—C5—C6—N2	−180.0 (5)	C74—C73—C78—N10	−177.4 (4)
C2—C1—C6—C5	1.9 (7)	N12—C73—C78—N10	1.2 (6)
N1—C1—C6—C5	−171.3 (5)	C74—C73—C78—C77	0.8 (6)
C2—C1—C6—N2	−177.6 (4)	N12—C73—C78—C77	179.4 (4)
N1—C1—C6—N2	9.2 (8)	C76—C77—C78—N10	178.0 (4)
C12—C7—C8—C9	4.0 (7)	C76—C77—C78—C73	−0.4 (6)
N2—C7—C8—C9	−174.4 (4)	C17—C18—N1—C1	173.8 (4)
C7—C8—C9—C10	2.1 (8)	C13—C18—N1—C1	−10.1 (7)
C8—C9—C10—C11	−5.5 (8)	C17—C18—N1—Fe2	4.8 (6)
C9—C10—C11—C12	2.8 (8)	C13—C18—N1—Fe2	−179.1 (3)
C10—C11—C12—N3	−179.3 (5)	C6—C1—N1—C18	−54.7 (7)
C10—C11—C12—C7	3.2 (7)	C2—C1—N1—C18	132.1 (5)
C8—C7—C12—N3	175.8 (4)	C6—C1—N1—Fe2	116.3 (5)
N2—C7—C12—N3	−5.6 (6)	C2—C1—N1—Fe2	−56.9 (5)
C8—C7—C12—C11	−6.6 (7)	C8—C7—N2—C6	121.6 (5)
N2—C7—C12—C11	171.9 (4)	C12—C7—N2—C6	−56.9 (5)
C18—C13—C14—C15	3.2 (7)	C8—C7—N2—C19	−6.4 (6)
N3—C13—C14—C15	−173.0 (4)	C12—C7—N2—C19	175.1 (4)
C13—C14—C15—C16	0.4 (7)	C5—C6—N2—C7	−63.7 (6)
C14—C15—C16—C17	−1.8 (7)	C1—C6—N2—C7	115.8 (5)
C15—C16—C17—C18	−0.4 (7)	C5—C6—N2—C19	66.3 (6)
C16—C17—C18—N1	−179.6 (4)	C1—C6—N2—C19	−114.2 (5)
C16—C17—C18—C13	3.9 (7)	C11—C12—N3—C13	118.5 (5)
C14—C13—C18—N1	178.6 (4)	C7—C12—N3—C13	−64.1 (6)
N3—C13—C18—N1	−5.3 (7)	C11—C12—N3—C20	−20.1 (7)
C14—C13—C18—C17	−5.2 (7)	C7—C12—N3—C20	157.4 (4)
N3—C13—C18—C17	170.9 (4)	C14—C13—N3—C12	−65.1 (6)
C26—C21—C22—C23	2.2 (6)	C18—C13—N3—C12	118.7 (5)
N4—C21—C22—C23	179.0 (4)	C14—C13—N3—C20	76.0 (5)
Fe2—C21—C22—C23	121.9 (4)	C18—C13—N3—C20	−100.2 (5)
C21—C22—C23—C24	0.5 (6)	C33—C38—N4—C21	−30.0 (7)
C22—C23—C24—C25	−2.7 (6)	C37—C38—N4—C21	156.3 (4)
C23—C24—C25—C26	2.2 (7)	C33—C38—N4—Fe2	−142.7 (4)
C24—C25—C26—C21	0.5 (7)	C37—C38—N4—Fe2	43.7 (6)
C24—C25—C26—N5	−179.3 (4)	C33—C38—N4—Fe1	110.9 (5)
C22—C21—C26—C25	−2.7 (6)	C37—C38—N4—Fe1	−62.7 (5)
N4—C21—C26—C25	−179.3 (4)	C22—C21—N4—C38	145.9 (4)
Fe2—C21—C26—C25	−113.1 (4)	C26—C21—N4—C38	−37.5 (6)
C22—C21—C26—N5	177.1 (4)	Fe2—C21—N4—C38	−135.0 (4)
N4—C21—C26—N5	0.5 (6)	C22—C21—N4—Fe2	−79.1 (4)
Fe2—C21—C26—N5	66.7 (5)	C26—C21—N4—Fe2	97.5 (4)
N5—C27—C28—C29	−175.5 (5)	C22—C21—N4—Fe1	5.8 (5)
C32—C27—C28—C29	3.5 (8)	C26—C21—N4—Fe1	−177.7 (3)
C27—C28—C29—C30	1.1 (10)	Fe2—C21—N4—Fe1	84.8 (2)
C28—C29—C30—C31	−3.6 (10)	C28—C27—N5—C26	124.2 (5)
C29—C30—C31—C32	1.3 (9)	C32—C27—N5—C26	−54.8 (6)
C30—C31—C32—C27	3.3 (8)	C28—C27—N5—C39	−12.1 (7)
C30—C31—C32—N6	−174.6 (5)	C32—C27—N5—C39	168.9 (4)
C28—C27—C32—C31	−5.7 (7)	C25—C26—N5—C27	−59.5 (6)
N5—C27—C32—C31	173.4 (4)	C21—C26—N5—C27	120.7 (4)
C28—C27—C32—N6	172.5 (4)	C25—C26—N5—C39	78.7 (5)
N5—C27—C32—N6	−8.5 (6)	C21—C26—N5—C39	−101.1 (5)
C38—C33—C34—C35	−0.1 (8)	C31—C32—N6—C33	116.0 (5)
N6—C33—C34—C35	179.3 (5)	C27—C32—N6—C33	−62.0 (5)
C33—C34—C35—C36	−1.2 (9)	C31—C32—N6—C40	−18.5 (7)
C34—C35—C36—C37	−0.2 (10)	C27—C32—N6—C40	163.5 (4)
C35—C36—C37—C38	2.7 (9)	C34—C33—N6—C32	−66.3 (6)
C34—C33—C38—C37	2.5 (7)	C38—C33—N6—C32	113.1 (5)
N6—C33—C38—C37	−176.8 (4)	C34—C33—N6—C40	69.3 (6)
C34—C33—C38—N4	−171.1 (5)	C38—C33—N6—C40	−111.4 (5)
N6—C33—C38—N4	9.6 (7)	C42—C41—N7—C58	144.3 (4)
C36—C37—C38—C33	−3.9 (8)	C46—C41—N7—C58	−36.4 (6)
C36—C37—C38—N4	170.3 (5)	C42—C41—N7—Fe2	27.3 (5)
C46—C41—C42—C43	2.5 (7)	C46—C41—N7—Fe2	−153.4 (3)
N7—C41—C42—C43	−178.2 (4)	C42—C41—N7—Fe1	−84.5 (5)
C41—C42—C43—C44	1.0 (8)	C46—C41—N7—Fe1	94.8 (4)
C42—C43—C44—C45	−2.2 (8)	C57—C58—N7—C41	−67.4 (6)
C43—C44—C45—C46	−0.1 (9)	C53—C58—N7—C41	111.8 (5)
C44—C45—C46—C41	3.6 (8)	C57—C58—N7—Fe2	61.8 (4)
C44—C45—C46—N8	−175.8 (5)	C53—C58—N7—Fe2	−119.0 (4)
C42—C41—C46—C45	−4.7 (7)	C57—C58—N7—Fe1	153.5 (4)
N7—C41—C46—C45	176.0 (4)	C53—C58—N7—Fe1	−27.3 (5)
C42—C41—C46—N8	174.7 (4)	C45—C46—N8—C47	95.8 (5)
N7—C41—C46—N8	−4.6 (6)	C41—C46—N8—C47	−83.6 (5)
C52—C47—C48—C49	0.5 (8)	C45—C46—N8—C59	−42.5 (7)
N8—C47—C48—C49	178.8 (5)	C41—C46—N8—C59	138.1 (4)
C47—C48—C49—C50	−1.3 (8)	C48—C47—N8—C46	−77.2 (5)
C48—C49—C50—C51	0.1 (8)	C52—C47—N8—C46	101.1 (5)
C49—C50—C51—C52	1.8 (8)	C48—C47—N8—C59	62.1 (6)
C48—C47—C52—C51	1.4 (7)	C52—C47—N8—C59	−119.6 (5)
N8—C47—C52—C51	−176.8 (4)	C54—C53—N9—C52	93.7 (5)
C48—C47—C52—N9	179.1 (4)	C58—C53—N9—C52	−85.6 (5)
N8—C47—C52—N9	0.8 (7)	C54—C53—N9—C60	−34.9 (6)
C50—C51—C52—C47	−2.6 (7)	C58—C53—N9—C60	145.8 (4)
C50—C51—C52—N9	179.6 (4)	C54—C53—N9—Fe1	−154.5 (4)
C58—C53—C54—C55	0.9 (7)	C58—C53—N9—Fe1	26.2 (4)
N9—C53—C54—C55	−178.4 (4)	C47—C52—N9—C53	21.8 (6)
C53—C54—C55—C56	−0.1 (8)	C51—C52—N9—C53	−160.5 (4)
C54—C55—C56—C57	−0.6 (8)	C47—C52—N9—C60	150.3 (4)
C55—C56—C57—C58	0.3 (8)	C51—C52—N9—C60	−32.1 (5)
C56—C57—C58—C53	0.5 (7)	C47—C52—N9—Fe1	−89.0 (4)
C56—C57—C58—N7	179.7 (4)	C51—C52—N9—Fe1	88.7 (4)
C54—C53—C58—C57	−1.1 (7)	C73—C78—N10—C61	−23.2 (6)
N9—C53—C58—C57	178.2 (4)	C77—C78—N10—C61	158.6 (4)
C54—C53—C58—N7	179.6 (4)	C73—C78—N10—Fe1	163.5 (3)
N9—C53—C58—N7	−1.0 (6)	C77—C78—N10—Fe1	−14.7 (5)
N10—C61—C62—C63	169.3 (4)	C62—C61—N10—C78	142.7 (4)
C66—C61—C62—C63	−3.2 (7)	C66—C61—N10—C78	−45.4 (6)
C61—C62—C63—C64	2.0 (7)	C62—C61—N10—Fe1	−43.5 (5)
C62—C63—C64—C65	0.8 (7)	C66—C61—N10—Fe1	128.4 (4)
C63—C64—C65—C66	−2.2 (7)	C68—C67—N11—C66	119.5 (5)
C64—C65—C66—C61	0.9 (7)	C72—C67—N11—C66	−59.9 (5)
C64—C65—C66—N11	−179.4 (4)	C68—C67—N11—C79	−13.2 (6)
N10—C61—C66—C65	−170.3 (4)	C72—C67—N11—C79	167.4 (4)
C62—C61—C66—C65	1.7 (6)	C65—C66—N11—C67	−66.3 (5)
N10—C61—C66—N11	10.0 (7)	C61—C66—N11—C67	113.4 (5)
C62—C61—C66—N11	−178.0 (4)	C65—C66—N11—C79	68.6 (5)
C72—C67—C68—C69	2.5 (7)	C61—C66—N11—C79	−111.7 (4)
N11—C67—C68—C69	−176.9 (4)	C71—C72—N12—C73	116.0 (5)
C67—C68—C69—C70	−0.2 (8)	C67—C72—N12—C73	−63.0 (5)
C68—C69—C70—C71	−2.1 (8)	C71—C72—N12—C80	−19.9 (6)
C69—C70—C71—C72	2.2 (7)	C67—C72—N12—C80	161.1 (4)
C70—C71—C72—C67	0.0 (7)	C74—C73—N12—C72	−65.5 (5)
C70—C71—C72—N12	−178.9 (4)	C78—C73—N12—C72	116.0 (4)
C68—C67—C72—C71	−2.4 (7)	C74—C73—N12—C80	72.0 (5)
N11—C67—C72—C71	177.1 (4)	C78—C73—N12—C80	−106.6 (5)
C68—C67—C72—N12	176.6 (4)

Bis(µ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN⁷)bis(tetrahydrofuran-κO)iron(II) (10)

Crystal data

[Fe(C20H18N3)2(C4H8O)2]	Dx = 1.288 Mg m^−3
Mr = 800.80	Cu Kα radiation, λ = 1.54178 Å
Orthorhombic, Pbca	Cell parameters from 9933 reflections
a = 15.9624 (12) Å	θ = 3.9–66.7°
b = 15.8047 (11) Å	µ = 3.29 mm^−1
c = 32.747 (2) Å	T = 100 K
V = 8261.5 (10) Å^3	Block, green
Z = 8	0.11 × 0.10 × 0.06 mm
F(000) = 3392

Data collection

Bruker X8 Prospector CCD diffractometer	7194 independent reflections
Radiation source: I-mu-S microsource X-ray tube	5411 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromator	Rint = 0.055
ω and phi scans	θmax = 66.7°, θmin = 3.9°
Absorption correction: multi-scan (APEX2; Bruker, 2014)	h = −10→18
Tmin = 0.569, Tmax = 0.753	k = −18→18
23792 measured reflections	l = −31→38

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) = 0.111	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0545P)^2 + 1.2424P] where P = (Fo^2 + 2Fc^2)/3
7194 reflections	(Δ/σ)max = 0.002
555 parameters	Δρmax = 0.45 e Å^−3
132 restraints	Δρmin = −0.28 e Å^−3

Special details

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. One THF ligand is disordered with two alternative orientations. The two moieties were restrained to have similar geometries, and the Uij components of their atoms' ADPs were restrained to be similar if closer than 1.7 Angstrom. Subject to these conditions the occupancy ratio refined to 0.790 (8) to 0.210 (8). Reflection 0 0 2 was affected by the beam stop and was omitted from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.01642 (16)	0.58940 (13)	0.32908 (7)	0.0168 (5)
C2	0.09943 (16)	0.58486 (14)	0.31399 (7)	0.0200 (5)
H2	0.1417	0.5615	0.3310	0.024*
C3	0.12151 (18)	0.61286 (14)	0.27560 (7)	0.0226 (5)
H3	0.1776	0.6063	0.2664	0.027*
C4	0.06276 (18)	0.65050 (15)	0.25038 (7)	0.0234 (6)
H4	0.0775	0.6699	0.2239	0.028*
C5	−0.01885 (17)	0.65892 (14)	0.26520 (7)	0.0208 (5)
H5	−0.0596	0.6861	0.2486	0.025*
C6	−0.04262 (16)	0.62894 (13)	0.30332 (7)	0.0175 (5)
C7	−0.15464 (17)	0.72340 (15)	0.31940 (7)	0.0210 (5)
C8	−0.21592 (18)	0.76162 (16)	0.29572 (8)	0.0272 (6)
H8	−0.2452	0.7293	0.2759	0.033*
C9	−0.2349 (2)	0.84726 (17)	0.30086 (9)	0.0355 (7)
H9	−0.2776	0.8730	0.2849	0.043*
C10	−0.1909 (2)	0.89430 (17)	0.32932 (9)	0.0378 (7)
H10	−0.2019	0.9531	0.3321	0.045*
C11	−0.13083 (19)	0.85648 (16)	0.35387 (8)	0.0305 (6)
H11	−0.1012	0.8895	0.3733	0.037*
C12	−0.11369 (17)	0.77097 (15)	0.35020 (7)	0.0216 (5)
C13	−0.09703 (16)	0.65585 (15)	0.39656 (7)	0.0191 (5)
C14	−0.16313 (17)	0.67221 (16)	0.42292 (7)	0.0242 (6)
H14	−0.1838	0.7284	0.4252	0.029*
C15	−0.19976 (17)	0.60877 (17)	0.44604 (8)	0.0286 (6)
H15	−0.2445	0.6212	0.4642	0.034*
C16	−0.17007 (18)	0.52737 (17)	0.44225 (8)	0.0288 (6)
H16	−0.1940	0.4833	0.4582	0.035*
C17	−0.10565 (17)	0.50939 (15)	0.41537 (8)	0.0247 (6)
H17	−0.0867	0.4526	0.4130	0.030*
C18	−0.06699 (15)	0.57262 (15)	0.39130 (7)	0.0181 (5)
C19	−0.18646 (17)	0.57902 (15)	0.29672 (8)	0.0265 (6)
H19A	−0.1868	0.5873	0.2671	0.040*
H19B	−0.2429	0.5884	0.3075	0.040*
H19C	−0.1686	0.5211	0.3030	0.040*
C20	−0.00600 (17)	0.77649 (15)	0.40344 (7)	0.0227 (6)
H20A	0.0224	0.8212	0.3880	0.034*
H20B	0.0359	0.7399	0.4164	0.034*
H20C	−0.0416	0.8020	0.4245	0.034*
C21	0.22608 (17)	0.53580 (14)	0.42264 (7)	0.0206 (5)
C22	0.16839 (18)	0.59961 (15)	0.43274 (8)	0.0264 (6)
H22	0.1155	0.6001	0.4194	0.032*
C23	0.18557 (19)	0.66182 (16)	0.46131 (8)	0.0295 (6)
H23	0.1447	0.7039	0.4671	0.035*
C24	0.26167 (19)	0.66321 (16)	0.48145 (8)	0.0307 (6)
H24	0.2739	0.7057	0.5011	0.037*
C25	0.31964 (18)	0.60072 (15)	0.47213 (7)	0.0244 (6)
H25	0.3722	0.6011	0.4857	0.029*
C26	0.30359 (16)	0.53794 (14)	0.44382 (7)	0.0191 (5)
C27	0.44191 (16)	0.50477 (14)	0.42074 (7)	0.0205 (5)
C28	0.51903 (18)	0.49602 (16)	0.43994 (8)	0.0269 (6)
H28	0.5225	0.4653	0.4648	0.032*
C29	0.59142 (19)	0.53139 (17)	0.42340 (9)	0.0333 (7)
H29	0.6437	0.5242	0.4368	0.040*
C30	0.58688 (19)	0.57695 (18)	0.38751 (9)	0.0348 (7)
H30	0.6354	0.6041	0.3770	0.042*
C31	0.51092 (19)	0.58309 (15)	0.36667 (9)	0.0310 (6)
H31	0.5084	0.6136	0.3417	0.037*
C32	0.43867 (17)	0.54505 (14)	0.38190 (8)	0.0224 (5)
C33	0.33363 (17)	0.45479 (15)	0.35471 (7)	0.0212 (5)
C34	0.38313 (18)	0.40175 (16)	0.33094 (7)	0.0261 (6)
H34	0.4316	0.4240	0.3180	0.031*
C35	0.36331 (19)	0.31719 (17)	0.32570 (8)	0.0312 (6)
H35	0.3968	0.2821	0.3087	0.037*
C36	0.29458 (19)	0.28494 (16)	0.34544 (8)	0.0311 (6)
H36	0.2814	0.2265	0.3430	0.037*
C37	0.24396 (18)	0.33734 (15)	0.36908 (8)	0.0252 (6)
H37	0.1965	0.3139	0.3824	0.030*
C38	0.26102 (17)	0.42343 (15)	0.37376 (7)	0.0207 (5)
C39	0.36655 (18)	0.40468 (15)	0.46536 (7)	0.0243 (6)
H39A	0.3106	0.3792	0.4665	0.036*
H39B	0.3818	0.4259	0.4925	0.036*
H39C	0.4074	0.3620	0.4567	0.036*
C40	0.3533 (2)	0.59413 (17)	0.32455 (8)	0.0328 (7)
H40A	0.3929	0.5744	0.3038	0.049*
H40B	0.3655	0.6532	0.3314	0.049*
H40C	0.2961	0.5899	0.3139	0.049*
C41	0.0552 (6)	0.3854 (4)	0.46578 (13)	0.0380 (12)	0.790 (8)
H41A	0.0162	0.4308	0.4744	0.046*	0.790 (8)
H41B	0.1132	0.4036	0.4719	0.046*	0.790 (8)
C42	0.0353 (3)	0.3049 (4)	0.48744 (12)	0.0405 (12)	0.790 (8)
H42A	0.0039	0.3162	0.5129	0.049*	0.790 (8)
H42B	0.0872	0.2736	0.4942	0.049*	0.790 (8)
C43	−0.0177 (3)	0.2556 (3)	0.45750 (14)	0.0388 (11)	0.790 (8)
H43A	−0.0122	0.1940	0.4621	0.047*	0.790 (8)
H43B	−0.0775	0.2717	0.4597	0.047*	0.790 (8)
C44	0.0174 (4)	0.2806 (3)	0.41696 (15)	0.0356 (12)	0.790 (8)
H44A	0.0648	0.2434	0.4093	0.043*	0.790 (8)
H44B	−0.0260	0.2771	0.3954	0.043*	0.790 (8)
C41B	0.063 (2)	0.4049 (16)	0.4631 (5)	0.038 (3)	0.210 (8)
H41C	0.0464	0.4653	0.4641	0.046*	0.210 (8)
H41D	0.1227	0.3996	0.4703	0.046*	0.210 (8)
C42B	0.0085 (12)	0.3520 (12)	0.4910 (4)	0.040 (2)	0.210 (8)
H42C	0.0338	0.3477	0.5186	0.048*	0.210 (8)
H42D	−0.0482	0.3769	0.4936	0.048*	0.210 (8)
C43B	0.0048 (15)	0.2675 (11)	0.4709 (6)	0.040 (2)	0.210 (8)
H43C	−0.0529	0.2447	0.4721	0.048*	0.210 (8)
H43D	0.0428	0.2273	0.4848	0.048*	0.210 (8)
C44B	0.0314 (18)	0.2792 (9)	0.4274 (5)	0.038 (3)	0.210 (8)
H44C	0.0832	0.2468	0.4217	0.045*	0.210 (8)
H44D	−0.0131	0.2596	0.4085	0.045*	0.210 (8)
C45	0.1079 (2)	0.36793 (17)	0.29266 (7)	0.0310 (7)
H45A	0.1274	0.3086	0.2904	0.037*
H45B	0.1574	0.4056	0.2934	0.037*
C46	0.0515 (2)	0.39048 (17)	0.25683 (8)	0.0322 (7)
H46A	0.0642	0.4480	0.2466	0.039*
H46B	0.0588	0.3496	0.2342	0.039*
C47	−0.0369 (2)	0.3863 (2)	0.27371 (8)	0.0408 (8)
H47A	−0.0640	0.4425	0.2725	0.049*
H47B	−0.0711	0.3454	0.2580	0.049*
C48	−0.0273 (2)	0.35759 (19)	0.31744 (8)	0.0374 (7)
H48A	−0.0682	0.3869	0.3352	0.045*
H48B	−0.0364	0.2958	0.3197	0.045*
N1	0.00017 (13)	0.54988 (11)	0.36630 (6)	0.0176 (4)
N2	−0.05762 (14)	0.72633 (12)	0.37581 (6)	0.0194 (4)
N3	−0.12926 (13)	0.63808 (11)	0.31516 (6)	0.0182 (4)
N4	0.20224 (13)	0.47367 (12)	0.39503 (6)	0.0184 (4)
N5	0.36636 (14)	0.47409 (12)	0.43652 (6)	0.0192 (4)
N6	0.36110 (14)	0.54189 (12)	0.36104 (6)	0.0231 (5)
Fe1	0.08313 (2)	0.45812 (2)	0.37925 (2)	0.01653 (11)
O1	0.04577 (13)	0.36799 (10)	0.42238 (5)	0.0287 (4)
O2	0.05724 (12)	0.37914 (11)	0.32899 (5)	0.0272 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0183 (14)	0.0122 (10)	0.0199 (12)	−0.0029 (9)	−0.0020 (10)	−0.0015 (9)
C2	0.0200 (15)	0.0189 (11)	0.0212 (12)	0.0012 (10)	−0.0024 (10)	0.0023 (9)
C3	0.0215 (15)	0.0225 (11)	0.0238 (13)	−0.0024 (11)	0.0046 (10)	−0.0007 (10)
C4	0.0290 (16)	0.0240 (12)	0.0172 (11)	−0.0043 (11)	0.0014 (10)	0.0021 (10)
C5	0.0253 (15)	0.0167 (11)	0.0202 (12)	−0.0013 (10)	−0.0050 (10)	0.0020 (9)
C6	0.0187 (14)	0.0131 (10)	0.0209 (12)	−0.0021 (9)	−0.0004 (10)	−0.0033 (9)
C7	0.0200 (15)	0.0211 (11)	0.0220 (12)	0.0013 (10)	0.0006 (10)	0.0000 (10)
C8	0.0245 (16)	0.0287 (13)	0.0283 (14)	0.0004 (11)	−0.0067 (11)	−0.0022 (11)
C9	0.0319 (19)	0.0312 (14)	0.0435 (17)	0.0130 (13)	−0.0122 (13)	0.0004 (12)
C10	0.045 (2)	0.0208 (12)	0.0480 (18)	0.0117 (13)	−0.0108 (15)	−0.0061 (12)
C11	0.0326 (18)	0.0245 (13)	0.0344 (15)	0.0016 (12)	−0.0078 (13)	−0.0062 (11)
C12	0.0194 (15)	0.0224 (12)	0.0230 (12)	0.0010 (10)	0.0004 (10)	−0.0012 (10)
C13	0.0176 (14)	0.0238 (12)	0.0159 (11)	−0.0032 (10)	−0.0029 (9)	0.0004 (9)
C14	0.0183 (15)	0.0304 (13)	0.0238 (13)	−0.0014 (11)	−0.0021 (10)	−0.0058 (11)
C15	0.0180 (15)	0.0432 (15)	0.0246 (13)	−0.0055 (12)	0.0062 (11)	−0.0049 (12)
C16	0.0231 (16)	0.0346 (14)	0.0288 (14)	−0.0081 (12)	0.0028 (11)	0.0063 (11)
C17	0.0220 (15)	0.0222 (12)	0.0299 (13)	−0.0017 (10)	−0.0001 (11)	0.0064 (10)
C18	0.0131 (14)	0.0226 (11)	0.0185 (12)	−0.0010 (10)	−0.0027 (9)	0.0001 (9)
C19	0.0186 (15)	0.0253 (12)	0.0356 (15)	−0.0028 (11)	−0.0017 (11)	−0.0036 (11)
C20	0.0232 (15)	0.0211 (12)	0.0237 (13)	−0.0024 (10)	−0.0027 (10)	−0.0006 (10)
C21	0.0224 (15)	0.0201 (11)	0.0192 (12)	0.0013 (10)	−0.0010 (10)	−0.0013 (10)
C22	0.0200 (15)	0.0280 (13)	0.0311 (14)	0.0033 (11)	−0.0092 (11)	−0.0051 (11)
C23	0.0271 (17)	0.0286 (13)	0.0330 (14)	0.0093 (12)	−0.0047 (12)	−0.0085 (11)
C24	0.0337 (18)	0.0279 (13)	0.0307 (14)	0.0028 (12)	−0.0056 (12)	−0.0134 (11)
C25	0.0204 (15)	0.0297 (13)	0.0230 (13)	0.0007 (11)	−0.0041 (10)	−0.0028 (10)
C26	0.0192 (14)	0.0196 (11)	0.0184 (11)	0.0009 (10)	0.0022 (9)	−0.0006 (9)
C27	0.0178 (14)	0.0192 (11)	0.0245 (13)	0.0010 (10)	0.0041 (10)	−0.0058 (10)
C28	0.0255 (16)	0.0300 (13)	0.0252 (13)	0.0030 (11)	−0.0007 (11)	−0.0105 (11)
C29	0.0183 (16)	0.0388 (15)	0.0428 (16)	−0.0010 (12)	0.0025 (12)	−0.0202 (13)
C30	0.0248 (17)	0.0324 (14)	0.0473 (17)	−0.0103 (13)	0.0118 (13)	−0.0127 (13)
C31	0.0358 (19)	0.0219 (12)	0.0351 (15)	−0.0038 (12)	0.0124 (13)	−0.0030 (11)
C32	0.0233 (15)	0.0164 (11)	0.0274 (13)	0.0021 (10)	0.0073 (11)	−0.0048 (10)
C33	0.0271 (16)	0.0224 (12)	0.0142 (11)	0.0056 (11)	−0.0040 (10)	0.0014 (9)
C34	0.0258 (16)	0.0316 (13)	0.0208 (12)	0.0042 (12)	−0.0025 (11)	−0.0022 (10)
C35	0.0303 (18)	0.0332 (14)	0.0301 (14)	0.0117 (13)	−0.0054 (12)	−0.0118 (12)
C36	0.0275 (17)	0.0230 (13)	0.0430 (16)	0.0034 (11)	−0.0079 (13)	−0.0121 (12)
C37	0.0172 (14)	0.0246 (13)	0.0339 (14)	0.0017 (11)	−0.0047 (11)	−0.0044 (11)
C38	0.0198 (14)	0.0229 (12)	0.0195 (12)	0.0061 (10)	−0.0063 (10)	−0.0032 (10)
C39	0.0245 (16)	0.0252 (12)	0.0232 (13)	0.0057 (11)	0.0027 (11)	0.0020 (10)
C40	0.0338 (18)	0.0329 (14)	0.0316 (15)	0.0056 (12)	0.0033 (12)	0.0116 (12)
C41	0.056 (3)	0.038 (3)	0.0193 (19)	−0.005 (2)	−0.0013 (19)	0.0042 (18)
C42	0.045 (3)	0.047 (3)	0.0293 (19)	−0.012 (2)	−0.0061 (17)	0.0139 (19)
C43	0.042 (3)	0.044 (2)	0.030 (2)	−0.0157 (19)	−0.0056 (18)	0.0096 (18)
C44	0.053 (3)	0.0231 (17)	0.031 (2)	−0.0130 (17)	−0.002 (2)	0.0099 (16)
C41B	0.048 (5)	0.045 (5)	0.021 (5)	−0.006 (5)	0.002 (4)	0.016 (4)
C42B	0.047 (5)	0.045 (5)	0.028 (4)	−0.009 (4)	−0.003 (4)	0.010 (4)
C43B	0.049 (5)	0.040 (4)	0.031 (5)	−0.009 (4)	−0.002 (4)	0.013 (4)
C44B	0.050 (5)	0.036 (5)	0.028 (5)	0.000 (4)	−0.005 (5)	0.014 (4)
C45	0.041 (2)	0.0278 (13)	0.0241 (13)	0.0064 (12)	−0.0021 (12)	−0.0067 (11)
C46	0.0403 (19)	0.0287 (13)	0.0277 (14)	0.0020 (12)	−0.0069 (12)	−0.0015 (11)
C47	0.047 (2)	0.0438 (16)	0.0322 (15)	0.0122 (15)	−0.0095 (14)	−0.0108 (13)
C48	0.0323 (19)	0.0430 (16)	0.0369 (16)	−0.0113 (14)	−0.0083 (13)	−0.0070 (13)
N1	0.0148 (11)	0.0189 (9)	0.0189 (9)	0.0010 (8)	−0.0010 (8)	0.0041 (8)
N2	0.0216 (12)	0.0185 (9)	0.0180 (10)	−0.0009 (8)	−0.0027 (8)	−0.0007 (8)
N3	0.0170 (12)	0.0162 (9)	0.0215 (10)	−0.0005 (8)	−0.0035 (8)	−0.0012 (8)
N4	0.0136 (12)	0.0175 (9)	0.0242 (10)	0.0030 (8)	−0.0037 (8)	−0.0020 (8)
N5	0.0173 (12)	0.0210 (9)	0.0193 (10)	0.0014 (8)	−0.0009 (8)	0.0003 (8)
N6	0.0270 (13)	0.0207 (10)	0.0217 (10)	0.0014 (9)	0.0017 (9)	0.0020 (8)
Fe1	0.0167 (2)	0.01553 (17)	0.01733 (19)	0.00079 (15)	−0.00282 (15)	0.00016 (15)
O1	0.0407 (13)	0.0233 (8)	0.0220 (9)	−0.0009 (8)	0.0016 (8)	0.0036 (7)
O2	0.0302 (12)	0.0271 (9)	0.0242 (9)	−0.0020 (8)	−0.0053 (8)	−0.0073 (7)

Geometric parameters (Å, º)

C1—N1	1.394 (3)	C31—H31	0.9500
C1—C6	1.411 (3)	C32—N6	1.415 (4)
C1—C2	1.416 (4)	C33—C34	1.390 (4)
C2—C3	1.378 (3)	C33—C38	1.406 (4)
C2—H2	0.9500	C33—N6	1.460 (3)
C3—C4	1.384 (4)	C34—C35	1.384 (4)
C3—H3	0.9500	C34—H34	0.9500
C4—C5	1.397 (4)	C35—C36	1.372 (4)
C4—H4	0.9500	C35—H35	0.9500
C5—C6	1.388 (3)	C36—C37	1.392 (4)
C5—H5	0.9500	C36—H36	0.9500
C6—N3	1.444 (3)	C37—C38	1.396 (3)
C7—C8	1.387 (4)	C37—H37	0.9500
C7—N3	1.415 (3)	C38—N4	1.413 (3)
C7—C12	1.418 (3)	C39—N5	1.448 (3)
C8—C9	1.397 (4)	C39—H39A	0.9800
C8—H8	0.9500	C39—H39B	0.9800
C9—C10	1.384 (4)	C39—H39C	0.9800
C9—H9	0.9500	C40—N6	1.458 (3)
C10—C11	1.386 (4)	C40—H40A	0.9800
C10—H10	0.9500	C40—H40B	0.9800
C11—C12	1.384 (4)	C40—H40C	0.9800
C11—H11	0.9500	C41—O1	1.455 (5)
C12—N2	1.415 (3)	C41—C42	1.490 (6)
C13—C14	1.388 (4)	C41—H41A	0.9900
C13—C18	1.411 (3)	C41—H41B	0.9900
C13—N2	1.448 (3)	C42—C43	1.512 (6)
C14—C15	1.386 (4)	C42—H42A	0.9900
C14—H14	0.9500	C42—H42B	0.9900
C15—C16	1.377 (4)	C43—C44	1.495 (5)
C15—H15	0.9500	C43—H43A	0.9900
C16—C17	1.383 (4)	C43—H43B	0.9900
C16—H16	0.9500	C44—O1	1.464 (4)
C17—C18	1.414 (3)	C44—H44A	0.9900
C17—H17	0.9500	C44—H44B	0.9900
C18—N1	1.396 (3)	C41B—O1	1.479 (14)
C19—N3	1.439 (3)	C41B—C42B	1.512 (17)
C19—H19A	0.9800	C41B—H41C	0.9900
C19—H19B	0.9800	C41B—H41D	0.9900
C19—H19C	0.9800	C42B—C43B	1.492 (16)
C20—N2	1.458 (3)	C42B—H42C	0.9900
C20—H20A	0.9800	C42B—H42D	0.9900
C20—H20B	0.9800	C43B—C44B	1.497 (15)
C20—H20C	0.9800	C43B—H43C	0.9900
C21—N4	1.388 (3)	C43B—H43D	0.9900
C21—C22	1.405 (4)	C44B—O1	1.431 (14)
C21—C26	1.419 (4)	C44B—H44C	0.9900
C22—C23	1.385 (3)	C44B—H44D	0.9900
C22—H22	0.9500	C45—O2	1.449 (3)
C23—C24	1.382 (4)	C45—C46	1.522 (4)
C23—H23	0.9500	C45—H45A	0.9900
C24—C25	1.387 (4)	C45—H45B	0.9900
C24—H24	0.9500	C46—C47	1.516 (5)
C25—C26	1.382 (3)	C46—H46A	0.9900
C25—H25	0.9500	C46—H46B	0.9900
C26—N5	1.442 (3)	C47—C48	1.510 (4)
C27—C28	1.389 (4)	C47—H47A	0.9900
C27—N5	1.399 (3)	C47—H47B	0.9900
C27—C32	1.423 (4)	C48—O2	1.442 (3)
C28—C29	1.393 (4)	C48—H48A	0.9900
C28—H28	0.9500	C48—H48B	0.9900
C29—C30	1.380 (4)	N1—Fe1	2.0092 (19)
C29—H29	0.9500	N4—Fe1	1.985 (2)
C30—C31	1.395 (4)	Fe1—O1	2.0926 (17)
C30—H30	0.9500	Fe1—O2	2.1068 (16)
C31—C32	1.393 (4)
N1—C1—C6	126.7 (2)	C33—C38—N4	124.6 (2)
N1—C1—C2	117.2 (2)	N5—C39—H39A	109.5
C6—C1—C2	116.0 (2)	N5—C39—H39B	109.5
C3—C2—C1	122.8 (2)	H39A—C39—H39B	109.5
C3—C2—H2	118.6	N5—C39—H39C	109.5
C1—C2—H2	118.6	H39A—C39—H39C	109.5
C2—C3—C4	120.6 (3)	H39B—C39—H39C	109.5
C2—C3—H3	119.7	N6—C40—H40A	109.5
C4—C3—H3	119.7	N6—C40—H40B	109.5
C3—C4—C5	117.7 (2)	H40A—C40—H40B	109.5
C3—C4—H4	121.1	N6—C40—H40C	109.5
C5—C4—H4	121.1	H40A—C40—H40C	109.5
C6—C5—C4	122.3 (2)	H40B—C40—H40C	109.5
C6—C5—H5	118.8	O1—C41—C42	106.3 (3)
C4—C5—H5	118.8	O1—C41—H41A	110.5
C5—C6—C1	120.4 (2)	C42—C41—H41A	110.5
C5—C6—N3	118.0 (2)	O1—C41—H41B	110.5
C1—C6—N3	121.6 (2)	C42—C41—H41B	110.5
C8—C7—N3	124.2 (2)	H41A—C41—H41B	108.7
C8—C7—C12	119.5 (2)	C41—C42—C43	104.5 (4)
N3—C7—C12	116.3 (2)	C41—C42—H42A	110.9
C7—C8—C9	120.5 (3)	C43—C42—H42A	110.9
C7—C8—H8	119.7	C41—C42—H42B	110.9
C9—C8—H8	119.7	C43—C42—H42B	110.9
C10—C9—C8	119.4 (3)	H42A—C42—H42B	108.9
C10—C9—H9	120.3	C44—C43—C42	103.3 (3)
C8—C9—H9	120.3	C44—C43—H43A	111.1
C9—C10—C11	120.7 (2)	C42—C43—H43A	111.1
C9—C10—H10	119.7	C44—C43—H43B	111.1
C11—C10—H10	119.7	C42—C43—H43B	111.1
C12—C11—C10	120.5 (3)	H43A—C43—H43B	109.1
C12—C11—H11	119.8	O1—C44—C43	104.9 (3)
C10—C11—H11	119.8	O1—C44—H44A	110.8
C11—C12—N2	124.1 (2)	C43—C44—H44A	110.8
C11—C12—C7	119.2 (2)	O1—C44—H44B	110.8
N2—C12—C7	116.7 (2)	C43—C44—H44B	110.8
C14—C13—C18	120.5 (2)	H44A—C44—H44B	108.8
C14—C13—N2	118.6 (2)	O1—C41B—C42B	102.9 (12)
C18—C13—N2	120.8 (2)	O1—C41B—H41C	111.2
C15—C14—C13	121.7 (2)	C42B—C41B—H41C	111.2
C15—C14—H14	119.1	O1—C41B—H41D	111.2
C13—C14—H14	119.1	C42B—C41B—H41D	111.2
C16—C15—C14	118.8 (2)	H41C—C41B—H41D	109.1
C16—C15—H15	120.6	C43B—C42B—C41B	104.4 (13)
C14—C15—H15	120.6	C43B—C42B—H42C	110.9
C15—C16—C17	120.4 (2)	C41B—C42B—H42C	110.9
C15—C16—H16	119.8	C43B—C42B—H42D	110.9
C17—C16—H16	119.8	C41B—C42B—H42D	110.9
C16—C17—C18	122.3 (2)	H42C—C42B—H42D	108.9
C16—C17—H17	118.9	C42B—C43B—C44B	107.4 (12)
C18—C17—H17	118.9	C42B—C43B—H43C	110.2
N1—C18—C13	124.9 (2)	C44B—C43B—H43C	110.2
N1—C18—C17	118.7 (2)	C42B—C43B—H43D	110.2
C13—C18—C17	116.3 (2)	C44B—C43B—H43D	110.2
N3—C19—H19A	109.5	H43C—C43B—H43D	108.5
N3—C19—H19B	109.5	O1—C44B—C43B	106.0 (12)
H19A—C19—H19B	109.5	O1—C44B—H44C	110.5
N3—C19—H19C	109.5	C43B—C44B—H44C	110.5
H19A—C19—H19C	109.5	O1—C44B—H44D	110.5
H19B—C19—H19C	109.5	C43B—C44B—H44D	110.5
N2—C20—H20A	109.5	H44C—C44B—H44D	108.7
N2—C20—H20B	109.5	O2—C45—C46	105.9 (2)
H20A—C20—H20B	109.5	O2—C45—H45A	110.6
N2—C20—H20C	109.5	C46—C45—H45A	110.6
H20A—C20—H20C	109.5	O2—C45—H45B	110.6
H20B—C20—H20C	109.5	C46—C45—H45B	110.6
N4—C21—C22	118.8 (2)	H45A—C45—H45B	108.7
N4—C21—C26	125.1 (2)	C47—C46—C45	105.0 (2)
C22—C21—C26	116.1 (2)	C47—C46—H46A	110.7
C23—C22—C21	122.6 (3)	C45—C46—H46A	110.7
C23—C22—H22	118.7	C47—C46—H46B	110.7
C21—C22—H22	118.7	C45—C46—H46B	110.7
C24—C23—C22	120.5 (2)	H46A—C46—H46B	108.8
C24—C23—H23	119.7	C48—C47—C46	105.4 (3)
C22—C23—H23	119.7	C48—C47—H47A	110.7
C23—C24—C25	118.0 (2)	C46—C47—H47A	110.7
C23—C24—H24	121.0	C48—C47—H47B	110.7
C25—C24—H24	121.0	C46—C47—H47B	110.7
C26—C25—C24	122.4 (3)	H47A—C47—H47B	108.8
C26—C25—H25	118.8	O2—C48—C47	105.8 (2)
C24—C25—H25	118.8	O2—C48—H48A	110.6
C25—C26—C21	120.5 (2)	C47—C48—H48A	110.6
C25—C26—N5	119.0 (2)	O2—C48—H48B	110.6
C21—C26—N5	120.5 (2)	C47—C48—H48B	110.6
C28—C27—N5	124.2 (2)	H48A—C48—H48B	108.7
C28—C27—C32	118.8 (2)	C1—N1—C18	122.71 (19)
N5—C27—C32	117.0 (2)	C1—N1—Fe1	112.67 (16)
C27—C28—C29	121.3 (3)	C18—N1—Fe1	124.62 (15)
C27—C28—H28	119.4	C12—N2—C13	112.8 (2)
C29—C28—H28	119.4	C12—N2—C20	117.01 (19)
C30—C29—C28	119.8 (3)	C13—N2—C20	111.86 (17)
C30—C29—H29	120.1	C7—N3—C19	118.6 (2)
C28—C29—H29	120.1	C7—N3—C6	113.33 (19)
C29—C30—C31	119.9 (3)	C19—N3—C6	115.48 (19)
C29—C30—H30	120.0	C21—N4—C38	122.4 (2)
C31—C30—H30	120.0	C21—N4—Fe1	121.30 (16)
C32—C31—C30	121.0 (3)	C38—N4—Fe1	115.99 (15)
C32—C31—H31	119.5	C27—N5—C26	114.68 (19)
C30—C31—H31	119.5	C27—N5—C39	120.1 (2)
C31—C32—N6	124.5 (2)	C26—N5—C39	115.07 (19)
C31—C32—C27	118.9 (3)	C32—N6—C40	116.8 (2)
N6—C32—C27	116.6 (2)	C32—N6—C33	111.40 (19)
C34—C33—C38	120.3 (2)	C40—N6—C33	113.1 (2)
C34—C33—N6	118.5 (2)	N4—Fe1—N1	126.64 (8)
C38—C33—N6	121.1 (2)	N4—Fe1—O1	100.46 (8)
C35—C34—C33	121.5 (3)	N1—Fe1—O1	116.49 (8)
C35—C34—H34	119.3	N4—Fe1—O2	117.67 (8)
C33—C34—H34	119.3	N1—Fe1—O2	97.67 (8)
C36—C35—C34	118.9 (3)	O1—Fe1—O2	93.90 (7)
C36—C35—H35	120.6	C41—O1—C44	109.2 (3)
C34—C35—H35	120.6	C44B—O1—C41B	108.2 (11)
C35—C36—C37	120.3 (2)	C44B—O1—Fe1	142.2 (8)
C35—C36—H36	119.8	C41—O1—Fe1	120.1 (2)
C37—C36—H36	119.8	C44—O1—Fe1	130.4 (2)
C36—C37—C38	121.8 (3)	C41B—O1—Fe1	106.7 (7)
C36—C37—H37	119.1	C48—O2—C45	106.1 (2)
C38—C37—H37	119.1	C48—O2—Fe1	121.89 (17)
C37—C38—C33	117.1 (2)	C45—O2—Fe1	127.18 (16)
C37—C38—N4	118.2 (2)
N1—C1—C2—C3	172.5 (2)	C42—C43—C44—O1	−32.1 (5)
C6—C1—C2—C3	−3.5 (3)	O1—C41B—C42B—C43B	30 (3)
C1—C2—C3—C4	2.7 (4)	C41B—C42B—C43B—C44B	−18 (3)
C2—C3—C4—C5	0.0 (3)	C42B—C43B—C44B—O1	−3 (2)
C3—C4—C5—C6	−1.9 (3)	O2—C45—C46—C47	−17.9 (3)
C4—C5—C6—C1	1.0 (3)	C45—C46—C47—C48	−2.7 (3)
C4—C5—C6—N3	−177.8 (2)	C46—C47—C48—O2	22.5 (3)
N1—C1—C6—C5	−173.9 (2)	C6—C1—N1—C18	−27.5 (3)
C2—C1—C6—C5	1.6 (3)	C2—C1—N1—C18	157.1 (2)
N1—C1—C6—N3	4.8 (3)	C6—C1—N1—Fe1	152.43 (18)
C2—C1—C6—N3	−179.66 (19)	C2—C1—N1—Fe1	−23.0 (2)
N3—C7—C8—C9	−177.5 (3)	C13—C18—N1—C1	−36.1 (3)
C12—C7—C8—C9	2.7 (4)	C17—C18—N1—C1	147.9 (2)
C7—C8—C9—C10	1.2 (5)	C13—C18—N1—Fe1	144.0 (2)
C8—C9—C10—C11	−2.7 (5)	C17—C18—N1—Fe1	−31.9 (3)
C9—C10—C11—C12	0.2 (5)	C11—C12—N2—C13	122.2 (3)
C10—C11—C12—N2	−175.6 (3)	C7—C12—N2—C13	−57.1 (3)
C10—C11—C12—C7	3.7 (4)	C11—C12—N2—C20	−9.6 (4)
C8—C7—C12—C11	−5.2 (4)	C7—C12—N2—C20	171.1 (2)
N3—C7—C12—C11	175.0 (2)	C14—C13—N2—C12	−61.2 (3)
C8—C7—C12—N2	174.2 (2)	C18—C13—N2—C12	121.1 (2)
N3—C7—C12—N2	−5.6 (3)	C14—C13—N2—C20	73.2 (3)
C18—C13—C14—C15	2.5 (4)	C18—C13—N2—C20	−104.5 (3)
N2—C13—C14—C15	−175.2 (2)	C8—C7—N3—C19	−23.0 (4)
C13—C14—C15—C16	−0.7 (4)	C12—C7—N3—C19	156.8 (2)
C14—C15—C16—C17	−0.9 (4)	C8—C7—N3—C6	117.2 (3)
C15—C16—C17—C18	0.9 (4)	C12—C7—N3—C6	−63.0 (3)
C14—C13—C18—N1	−178.5 (2)	C5—C6—N3—C7	−64.9 (3)
N2—C13—C18—N1	−0.8 (4)	C1—C6—N3—C7	116.4 (2)
C14—C13—C18—C17	−2.4 (3)	C5—C6—N3—C19	76.6 (3)
N2—C13—C18—C17	175.2 (2)	C1—C6—N3—C19	−102.2 (2)
C16—C17—C18—N1	177.1 (2)	C22—C21—N4—C38	160.3 (2)
C16—C17—C18—C13	0.8 (4)	C26—C21—N4—C38	−23.6 (4)
N4—C21—C22—C23	177.1 (2)	C22—C21—N4—Fe1	−13.7 (3)
C26—C21—C22—C23	0.6 (4)	C26—C21—N4—Fe1	162.43 (19)
C21—C22—C23—C24	−0.2 (4)	C37—C38—N4—C21	139.0 (2)
C22—C23—C24—C25	0.0 (4)	C33—C38—N4—C21	−45.0 (3)
C23—C24—C25—C26	−0.2 (4)	C37—C38—N4—Fe1	−46.7 (3)
C24—C25—C26—C21	0.6 (4)	C33—C38—N4—Fe1	129.3 (2)
C24—C25—C26—N5	−178.6 (2)	C28—C27—N5—C26	120.0 (2)
N4—C21—C26—C25	−177.0 (2)	C32—C27—N5—C26	−62.0 (3)
C22—C21—C26—C25	−0.8 (3)	C28—C27—N5—C39	−23.7 (3)
N4—C21—C26—N5	2.2 (4)	C32—C27—N5—C39	154.3 (2)
C22—C21—C26—N5	178.4 (2)	C25—C26—N5—C27	−62.8 (3)
N5—C27—C28—C29	−177.1 (2)	C21—C26—N5—C27	118.0 (2)
C32—C27—C28—C29	4.9 (3)	C25—C26—N5—C39	82.8 (3)
C27—C28—C29—C30	0.8 (4)	C21—C26—N5—C39	−96.4 (3)
C28—C29—C30—C31	−3.9 (4)	C31—C32—N6—C40	−10.8 (3)
C29—C30—C31—C32	1.2 (4)	C27—C32—N6—C40	170.5 (2)
C30—C31—C32—N6	−174.2 (2)	C31—C32—N6—C33	121.3 (2)
C30—C31—C32—C27	4.5 (4)	C27—C32—N6—C33	−57.5 (3)
C28—C27—C32—C31	−7.5 (3)	C34—C33—N6—C32	−62.3 (3)
N5—C27—C32—C31	174.4 (2)	C38—C33—N6—C32	114.5 (3)
C28—C27—C32—N6	171.4 (2)	C34—C33—N6—C40	71.6 (3)
N5—C27—C32—N6	−6.7 (3)	C38—C33—N6—C40	−111.6 (3)
C38—C33—C34—C35	−0.7 (4)	C43B—C44B—O1—C41B	23 (3)
N6—C33—C34—C35	176.1 (2)	C43B—C44B—O1—Fe1	179.4 (10)
C33—C34—C35—C36	−1.9 (4)	C42—C41—O1—C44	2.4 (8)
C34—C35—C36—C37	2.4 (4)	C42—C41—O1—Fe1	−171.7 (4)
C35—C36—C37—C38	−0.3 (4)	C43—C44—O1—C41	18.9 (6)
C36—C37—C38—C33	−2.3 (4)	C43—C44—O1—Fe1	−167.9 (2)
C36—C37—C38—N4	174.1 (2)	C42B—C41B—O1—C44B	−34 (3)
C34—C33—C38—C37	2.7 (4)	C42B—C41B—O1—Fe1	161.2 (16)
N6—C33—C38—C37	−174.0 (2)	C47—C48—O2—C45	−34.6 (3)
C34—C33—C38—N4	−173.3 (2)	C47—C48—O2—Fe1	122.5 (2)
N6—C33—C38—N4	9.9 (4)	C46—C45—O2—C48	32.7 (3)
O1—C41—C42—C43	−22.4 (7)	C46—C45—O2—Fe1	−122.7 (2)
C41—C42—C43—C44	33.5 (6)