Synthesis, structure and magnetism of a new ionic penta­nuclear iron cluster

A new ionic penta­nuclear Fe^III cluster, namely, tri­ethyl­aza­nium tetra­kis­(μ₂-5-amino-1,2,3,4-tetra­zolido)tetra­kis­(μ₃-4-chloro-2-{[(1H-tetra­zol-1-id-5-yl)imino]­meth­yl}phenolato)di-μ₃-oxido-penta­iron(III) aceto­nitrile monosolvate monohydrate, (C₆H₁₆N)[Fe₅(C₈H₄ClN₅O)₄(CH₂N₅)₄O₂]·CH₃CN·H₂O, was syn­thesized using microvial synthesis methods and characterized by elemental analysis, FT–IR spectroscopy, single-crystal X-ray diffraction and thermogravimetric analysis. Magnetic studies reveal that the com­plex displays dominant anti­ferromagnetic intra­cluster inter­actions between the Fe^III ions through the μ₃-oxide bridges.

Computing details

Data collection: CrysAlis PRO (Rigaku OD, 2019); cell refinement: CrysAlis PRO (Rigaku OD, 2019); data reduction: CrysAlis PRO (Rigaku OD, 2019); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b), OLEX2 (Dolomanov et al., 2009), olex2.refine (Bourhis et al., 2015); molecular graphics: SHELXTL (Sheldrick, 2015b); software used to prepare material for publication: SHELXL2018 (Sheldrick, 2015b).

Triethylazanium tetrakis(µ₂-5-amino-1,2,3,4-tetrazolido)tetrakis(µ₃-4-chloro-2-{[(1H-tetrazol-1-id-5-yl)imino]methyl}phenolato)di-µ₃-oxido-pentairon(III) acetonitrile monosolvate monohydrate

Crystal data

(C6H16N)[Fe5(C8H4ClN5O)4(CH2N5)4O2]·C2H3N·H2O	F(000) = 3428
Mr = 1695.27	Dx = 1.755 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.2862 (3) Å	Cell parameters from 11461 reflections
b = 29.3083 (8) Å	θ = 3.7–27.6°
c = 19.6024 (6) Å	µ = 1.36 mm^−1
β = 98.393 (2)°	T = 293 K
V = 6414.6 (3) Å^3	Prism, bright black
Z = 4	0.23 × 0.19 × 0.16 mm

Data collection

Rigaku OD SuperNova Single source diffractometer with an Eos detector	8624 reflections with I > 2σ(I)
Detector resolution: 15.9784 pixels mm^-1	Rint = 0.041
phi and ω scans	θmax = 25.0°, θmin = 3.3°
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2019)	h = −13→13
Tmin = 0.741, Tmax = 0.806	k = −34→34
41127 measured reflections	l = −23→23
11282 independent reflections

Refinement

Refinement on F^2	66 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.054	H-atom parameters constrained
wR(F^2) = 0.175	w = 1/[σ^2(Fo^2) + (0.0967P)^2 + 14.1292P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.001
11282 reflections	Δρmax = 0.87 e Å^−3
942 parameters	Δρmin = −0.61 e Å^−3

Special details

Experimental. CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

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 diffraction data were collected on an SuperNova, Single source at offset, Eos with graphite monochromatic Mo-Kα radiation (λ = 0.71073 Å) using an ω scan mode in the range 3.33 ≤ θ ≤ 25.01°. Raw frame data were integrated with the SAINT program (Sheldrick, 2015). The structure of 1 was solved by direct methods using SHELXS (Sheldrick, 2015, Sheldrick, 2015a) and refined by full-matrix least-squares on F² using SHELXL-2018 within the OLEX2 GUI (Dolomanov, et al. 2009). An empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. All non-hydrogen atoms were refined anisotropically. All hydrogen atoms were positioned geometrically and refined as riding. Calculations and graphics were performed with SHELXTL (Sheldrick, 2015). Computer programs: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171.NET) (compiled Aug 13 2014), SHELXL (Sheldrick, 2015), Olex2 (Bourhis et al., 2015; Dolomanov et al., 2009).

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.41940 (6)	0.30919 (2)	0.20281 (4)	0.03719 (19)
Cl1	1.00954 (16)	0.28073 (8)	0.11593 (13)	0.0938 (7)
O1	0.4983 (3)	0.28539 (13)	0.13112 (18)	0.0459 (9)
N1	0.5401 (4)	0.36763 (14)	0.2045 (2)	0.0368 (9)
C1	0.5182 (4)	0.41023 (16)	0.2327 (2)	0.0329 (10)
Fe2	0.31230 (7)	0.28437 (2)	0.34661 (4)	0.0386 (2)
Cl2	−0.0188 (2)	0.11173 (7)	0.51002 (13)	0.0957 (7)
O2	0.3332 (3)	0.32735 (11)	0.27598 (16)	0.0351 (7)
N2	0.4177 (3)	0.41894 (13)	0.2569 (2)	0.0319 (8)
C2	0.6450 (5)	0.36249 (18)	0.1848 (3)	0.0406 (12)
H2	0.6980	0.3868	0.1928	0.049*
Fe3	0.26109 (6)	0.38498 (2)	0.27349 (3)	0.03139 (18)
Cl3	0.34363 (19)	0.63157 (6)	0.62415 (9)	0.0753 (5)
O3	0.3164 (3)	0.23882 (13)	0.4152 (2)	0.0533 (10)
N3	0.4280 (3)	0.46274 (13)	0.2793 (2)	0.0335 (9)
C3	0.6863 (5)	0.3234 (2)	0.1522 (3)	0.0451 (13)
Fe4	0.27481 (6)	0.49355 (2)	0.31801 (3)	0.03286 (18)
Cl4	−0.34703 (17)	0.51879 (7)	−0.09080 (8)	0.0755 (5)
O4	0.1900 (3)	0.44339 (11)	0.27279 (16)	0.0326 (7)
N4	0.5315 (4)	0.47874 (15)	0.2685 (2)	0.0446 (11)
C4	0.6119 (5)	0.28650 (19)	0.1262 (3)	0.0422 (12)
Fe5	0.02991 (6)	0.45325 (2)	0.22644 (3)	0.03444 (19)
O5	0.3621 (3)	0.54543 (12)	0.35688 (17)	0.0416 (8)
N5	0.5902 (4)	0.44670 (15)	0.2386 (2)	0.0447 (10)
C5	0.6620 (5)	0.2504 (2)	0.0925 (3)	0.0516 (14)
H5	0.6127	0.2273	0.0720	0.062*
O6	−0.1326 (3)	0.46345 (14)	0.18686 (17)	0.0454 (9)
N6	0.1184 (4)	0.28887 (14)	0.3511 (2)	0.0403 (10)
C6	0.7832 (6)	0.2489 (2)	0.0897 (3)	0.0593 (16)
H6	0.8159	0.2243	0.0691	0.071*
N7	0.0921 (3)	0.35967 (14)	0.2907 (2)	0.0350 (9)
C7	0.8557 (6)	0.2840 (2)	0.1175 (3)	0.0605 (17)
O7	−0.3731 (5)	0.5687 (2)	0.3614 (3)	0.0975 (18)
H7A	−0.4142	0.5780	0.3270	0.146*
H7B	−0.3132	0.5848	0.3722	0.146*
N8	−0.0016 (4)	0.38750 (15)	0.2702 (2)	0.0383 (10)
C8	0.8082 (5)	0.3211 (2)	0.1459 (3)	0.0549 (15)
H8	0.8579	0.3454	0.1613	0.066*
N9	−0.0999 (4)	0.36907 (18)	0.2876 (3)	0.0533 (12)
C9	0.0470 (5)	0.32472 (18)	0.3208 (3)	0.0408 (12)
N10	−0.0708 (4)	0.32938 (18)	0.3194 (3)	0.0571 (13)
C10	0.0624 (5)	0.25876 (18)	0.3832 (3)	0.0479 (13)
H10	−0.0189	0.2637	0.3835	0.057*
N11	0.3260 (4)	0.46264 (13)	0.4211 (2)	0.0358 (9)
C11	0.1132 (6)	0.21851 (18)	0.4183 (3)	0.0499 (14)
N12	0.3170 (3)	0.38577 (13)	0.38234 (19)	0.0327 (9)
C12	0.2363 (6)	0.20986 (18)	0.4297 (3)	0.0494 (14)
N13	0.3262 (4)	0.34435 (14)	0.4130 (2)	0.0382 (9)
C13	0.2761 (7)	0.1681 (2)	0.4607 (4)	0.0692 (19)
H13	0.3571	0.1608	0.4660	0.083*
N14	0.3397 (4)	0.34980 (15)	0.4797 (2)	0.0468 (11)
C14	0.1967 (7)	0.1381 (2)	0.4831 (4)	0.0704 (19)
H14	0.2236	0.1106	0.5035	0.084*
N15	0.3404 (4)	0.39454 (15)	0.4942 (2)	0.0478 (11)
C15	0.0765 (7)	0.1491 (2)	0.4752 (4)	0.0677 (19)
N16	0.0487 (4)	0.42303 (14)	0.1252 (2)	0.0384 (9)
C16	0.0329 (7)	0.1885 (2)	0.4427 (3)	0.0627 (17)
H16	−0.0486	0.1950	0.4369	0.075*
N17	0.2155 (4)	0.37604 (14)	0.1654 (2)	0.0363 (9)
C17	0.3263 (4)	0.41544 (17)	0.4331 (2)	0.0349 (11)
N18	0.2821 (4)	0.34534 (15)	0.1365 (2)	0.0400 (10)
C18	0.3408 (5)	0.48841 (18)	0.4760 (3)	0.0439 (12)
H18	0.3455	0.4737	0.5183	0.053*
N19	0.2425 (4)	0.34304 (19)	0.0701 (2)	0.0564 (13)
C19	0.3504 (5)	0.53648 (17)	0.4773 (3)	0.0408 (12)
N20	0.1511 (5)	0.37151 (19)	0.0551 (2)	0.0593 (14)
C20	0.3618 (4)	0.56385 (17)	0.4187 (3)	0.0391 (11)
N21	0.5383 (4)	0.27773 (15)	0.2862 (2)	0.0450 (11)
C21	0.3745 (5)	0.61070 (18)	0.4273 (3)	0.0496 (14)
H21	0.3862	0.6287	0.3898	0.060*
N22	0.6443 (5)	0.26012 (19)	0.2880 (3)	0.0613 (14)
C22	0.3702 (6)	0.6312 (2)	0.4899 (3)	0.0548 (15)
H22	0.3777	0.6627	0.4944	0.066*
N23	0.6766 (5)	0.2401 (2)	0.3503 (3)	0.0741 (17)
C23	0.3544 (5)	0.6043 (2)	0.5470 (3)	0.0528 (14)
N24	0.4962 (4)	0.27067 (15)	0.3466 (2)	0.0424 (10)
C24	0.3482 (5)	0.55804 (19)	0.5421 (3)	0.0487 (13)
H24	0.3424	0.5405	0.5810	0.058*
N25	0.5830 (6)	0.2344 (2)	0.4502 (3)	0.0830 (19)
H25A	0.6435	0.2203	0.4725	0.100*
H25B	0.5213	0.2401	0.4699	0.100*
C25	0.1372 (5)	0.39184 (18)	0.1145 (3)	0.0412 (12)
N26	0.2707 (4)	0.23936 (15)	0.2606 (2)	0.0453 (11)
C26	−0.0171 (5)	0.43764 (19)	0.0693 (3)	0.0431 (12)
H26	0.0068	0.4294	0.0275	0.052*
C27	−0.1224 (5)	0.46505 (18)	0.0659 (3)	0.0409 (12)
N27	0.2163 (6)	0.20047 (19)	0.2543 (3)	0.0734 (12)
C28	−0.1803 (4)	0.47505 (19)	0.1242 (3)	0.0409 (12)
N28	0.2215 (6)	0.18469 (19)	0.1907 (3)	0.0734 (12)
N29	0.3145 (4)	0.25004 (15)	0.2019 (2)	0.0466 (11)
C29	−0.2919 (5)	0.4954 (2)	0.1119 (3)	0.0485 (13)
H29	−0.3338	0.5003	0.1488	0.058*
N30	0.3074 (6)	0.2132 (2)	0.0948 (3)	0.086 (2)
H30A	0.3459	0.2350	0.0785	0.104*
H30B	0.2846	0.1899	0.0695	0.104*
C30	−0.3424 (5)	0.5086 (2)	0.0474 (3)	0.0511 (14)
H30	−0.4171	0.5226	0.0408	0.061*
N31	0.1061 (4)	0.50810 (15)	0.3523 (2)	0.0418 (10)
C31	−0.2818 (5)	0.5011 (2)	−0.0087 (3)	0.0486 (13)
N32	0.0759 (4)	0.5352 (2)	0.3990 (3)	0.0625 (15)
C32	−0.1761 (5)	0.4793 (2)	0.0000 (3)	0.0494 (14)
H32	−0.1377	0.4735	−0.0380	0.059*
N33	−0.0438 (5)	0.5363 (2)	0.3949 (3)	0.0683 (16)
C33	0.5850 (6)	0.2474 (2)	0.3850 (3)	0.0588 (16)
N34	0.0045 (4)	0.49026 (15)	0.3146 (2)	0.0381 (9)
C34	0.2824 (6)	0.2156 (2)	0.1606 (3)	0.0626 (17)
N35	−0.2011 (4)	0.5002 (2)	0.3217 (3)	0.0705 (17)
H35A	−0.2225	0.4821	0.2876	0.085*
H35B	−0.2544	0.5131	0.3423	0.085*
C35	0.2252 (5)	0.57096 (18)	0.1992 (3)	0.0449 (13)
N36	0.1048 (4)	0.51459 (15)	0.1923 (2)	0.0401 (10)
C36	−0.0850 (5)	0.5083 (2)	0.3425 (3)	0.0494 (14)
N37	0.0619 (5)	0.54431 (17)	0.1466 (2)	0.0529 (12)
C37	0.194 (2)	0.3940 (12)	−0.1808 (14)	0.141 (6)	0.484 (10)
H37A	0.1231	0.4091	−0.2040	0.169*	0.484 (10)
H37B	0.2597	0.4157	−0.1773	0.169*	0.484 (10)
C37'	0.233 (2)	0.3846 (11)	−0.1770 (13)	0.141 (6)	0.516 (10)
H37C	0.2024	0.4120	−0.2011	0.169*	0.516 (10)
H37D	0.3197	0.3861	−0.1709	0.169*	0.516 (10)
N38	0.1345 (5)	0.58063 (18)	0.1491 (3)	0.0639 (14)
C38	0.173 (13)	0.380 (3)	−0.107 (2)	0.137 (10)	0.484 (10)
H38A	0.1023	0.3619	−0.1103	0.206*	0.484 (10)
H38B	0.1626	0.4075	−0.0813	0.206*	0.484 (10)
H38C	0.2407	0.3636	−0.0852	0.206*	0.484 (10)
C38'	0.192 (11)	0.384 (2)	−0.105 (2)	0.137 (10)	0.516 (10)
H38D	0.1095	0.3752	−0.1098	0.206*	0.516 (10)
H38E	0.2012	0.4141	−0.0854	0.206*	0.516 (10)
H38F	0.2401	0.3629	−0.0759	0.206*	0.516 (10)
N39	0.2094 (4)	0.53055 (14)	0.2282 (2)	0.0382 (9)
C39	0.3483 (13)	0.3569 (7)	−0.2244 (10)	0.117 (5)	0.484 (10)
H39A	0.3901	0.3665	−0.1799	0.140*	0.484 (10)
H39B	0.3649	0.3790	−0.2585	0.140*	0.484 (10)
C39'	0.2622 (15)	0.3437 (7)	−0.2752 (10)	0.117 (5)	0.516 (10)
H39C	0.2694	0.3745	−0.2926	0.140*	0.516 (10)
H39D	0.2163	0.3262	−0.3118	0.140*	0.516 (10)
N40	0.3217 (5)	0.59789 (18)	0.2180 (3)	0.0645 (15)
H40A	0.3772	0.5893	0.2502	0.077*
H40B	0.3276	0.6236	0.1976	0.077*
C40	0.396 (3)	0.3097 (9)	−0.243 (2)	0.135 (7)	0.484 (10)
H40C	0.3864	0.3064	−0.2919	0.202*	0.484 (10)
H40D	0.3512	0.2862	−0.2236	0.202*	0.484 (10)
H40E	0.4789	0.3072	−0.2240	0.202*	0.484 (10)
C40'	0.389 (2)	0.3230 (11)	−0.2606 (18)	0.135 (7)	0.516 (10)
H40F	0.4365	0.3343	−0.2936	0.202*	0.516 (10)
H40G	0.3834	0.2903	−0.2639	0.202*	0.516 (10)
H40H	0.4254	0.3314	−0.2150	0.202*	0.516 (10)
N41	0.2219 (15)	0.3560 (8)	−0.2219 (9)	0.103 (4)	0.484 (10)
H41	0.1988	0.3282	−0.2008	0.124*	0.484 (10)
C41	0.1588 (15)	0.3621 (9)	−0.2902 (10)	0.147 (7)	0.484 (10)
H41A	0.1931	0.3424	−0.3220	0.177*	0.484 (10)
H41B	0.1671	0.3935	−0.3046	0.177*	0.484 (10)
N41'	0.1951 (15)	0.3460 (8)	−0.2190 (9)	0.103 (4)	0.516 (10)
H41'	0.2069	0.3189	−0.1914	0.124*	0.516 (10)
C41'	0.0704 (13)	0.3512 (9)	−0.2460 (12)	0.147 (7)	0.516 (10)
H41C	0.0473	0.3220	−0.2670	0.177*	0.516 (10)
H41D	0.0305	0.3531	−0.2055	0.177*	0.516 (10)
N42	−0.0147 (11)	0.3378 (4)	0.5054 (5)	0.149 (3)
C42	0.0241 (18)	0.3506 (10)	−0.2923 (16)	0.128 (9)	0.484 (10)
H42A	−0.0224	0.3780	−0.2999	0.192*	0.484 (10)
H42B	0.0117	0.3372	−0.2492	0.192*	0.484 (10)
H42C	−0.0003	0.3294	−0.3290	0.192*	0.484 (10)
C42'	0.011 (2)	0.3837 (9)	−0.2920 (15)	0.139 (10)	0.516 (10)
H42D	0.0401	0.4137	−0.2786	0.208*	0.516 (10)
H42E	−0.0734	0.3823	−0.2906	0.208*	0.516 (10)
H42F	0.0266	0.3773	−0.3379	0.208*	0.516 (10)
C43	−0.0137 (14)	0.3727 (5)	0.4832 (7)	0.149 (3)
C44	−0.0170 (10)	0.4147 (3)	0.4516 (5)	0.102 (3)
H44A	−0.0018	0.4111	0.4049	0.153*
H44B	0.0431	0.4341	0.4762	0.153*
H44C	−0.0945	0.4282	0.4515	0.153*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0378 (4)	0.0362 (4)	0.0384 (4)	−0.0008 (3)	0.0084 (3)	−0.0070 (3)
Cl1	0.0531 (10)	0.1021 (15)	0.1332 (19)	0.0037 (10)	0.0371 (11)	−0.0379 (14)
O1	0.046 (2)	0.051 (2)	0.042 (2)	−0.0027 (17)	0.0117 (16)	−0.0159 (17)
N1	0.036 (2)	0.038 (2)	0.037 (2)	−0.0013 (18)	0.0073 (17)	−0.0079 (18)
C1	0.031 (2)	0.035 (3)	0.033 (2)	0.004 (2)	0.0067 (19)	−0.002 (2)
Fe2	0.0452 (4)	0.0296 (4)	0.0421 (4)	−0.0017 (3)	0.0106 (3)	−0.0010 (3)
Cl2	0.1143 (16)	0.0631 (12)	0.1173 (17)	−0.0273 (11)	0.0420 (14)	0.0211 (11)
O2	0.0399 (18)	0.0295 (17)	0.0372 (18)	0.0011 (14)	0.0098 (14)	−0.0030 (14)
N2	0.035 (2)	0.026 (2)	0.034 (2)	−0.0036 (17)	0.0042 (16)	−0.0037 (16)
C2	0.039 (3)	0.044 (3)	0.039 (3)	−0.002 (2)	0.009 (2)	−0.006 (2)
Fe3	0.0334 (4)	0.0298 (4)	0.0312 (4)	−0.0006 (3)	0.0056 (3)	−0.0024 (3)
Cl3	0.1142 (15)	0.0578 (10)	0.0535 (9)	−0.0009 (10)	0.0111 (9)	−0.0205 (8)
O3	0.056 (2)	0.041 (2)	0.066 (3)	−0.0027 (18)	0.0150 (19)	0.0148 (19)
N3	0.033 (2)	0.032 (2)	0.034 (2)	−0.0048 (17)	0.0031 (17)	−0.0017 (17)
C3	0.040 (3)	0.054 (3)	0.042 (3)	0.004 (3)	0.009 (2)	−0.012 (3)
Fe4	0.0359 (4)	0.0306 (4)	0.0319 (4)	0.0006 (3)	0.0041 (3)	−0.0025 (3)
Cl4	0.0784 (11)	0.1013 (14)	0.0436 (8)	0.0271 (10)	−0.0020 (8)	0.0135 (9)
O4	0.0322 (17)	0.0324 (17)	0.0327 (17)	0.0009 (14)	0.0025 (13)	−0.0013 (14)
N4	0.038 (2)	0.038 (2)	0.059 (3)	−0.003 (2)	0.010 (2)	−0.005 (2)
C4	0.044 (3)	0.050 (3)	0.034 (3)	0.002 (2)	0.010 (2)	−0.003 (2)
Fe5	0.0339 (4)	0.0393 (4)	0.0296 (4)	0.0019 (3)	0.0031 (3)	−0.0014 (3)
O5	0.053 (2)	0.0368 (19)	0.0351 (18)	−0.0050 (16)	0.0084 (16)	−0.0026 (15)
N5	0.036 (2)	0.042 (3)	0.058 (3)	−0.005 (2)	0.013 (2)	−0.004 (2)
C5	0.053 (3)	0.055 (4)	0.048 (3)	−0.004 (3)	0.014 (3)	−0.013 (3)
O6	0.0331 (18)	0.068 (3)	0.0345 (19)	0.0040 (17)	0.0034 (15)	0.0035 (17)
N6	0.043 (2)	0.035 (2)	0.043 (2)	−0.0073 (19)	0.0102 (19)	0.0002 (19)
C6	0.069 (4)	0.058 (4)	0.054 (4)	0.009 (3)	0.019 (3)	−0.011 (3)
N7	0.035 (2)	0.035 (2)	0.036 (2)	0.0009 (18)	0.0076 (17)	−0.0014 (18)
C7	0.049 (3)	0.068 (4)	0.068 (4)	0.004 (3)	0.022 (3)	−0.016 (3)
O7	0.091 (4)	0.113 (5)	0.089 (4)	0.005 (3)	0.016 (3)	−0.020 (3)
N8	0.034 (2)	0.046 (3)	0.035 (2)	0.0000 (19)	0.0066 (17)	0.0013 (19)
C8	0.053 (3)	0.057 (4)	0.058 (4)	−0.001 (3)	0.018 (3)	−0.014 (3)
N9	0.036 (2)	0.062 (3)	0.062 (3)	−0.003 (2)	0.008 (2)	0.008 (3)
C9	0.040 (3)	0.040 (3)	0.044 (3)	−0.008 (2)	0.009 (2)	−0.004 (2)
N10	0.038 (3)	0.059 (3)	0.075 (4)	−0.003 (2)	0.012 (2)	0.019 (3)
C10	0.051 (3)	0.039 (3)	0.055 (3)	−0.002 (3)	0.013 (3)	−0.002 (3)
N11	0.042 (2)	0.028 (2)	0.037 (2)	−0.0019 (17)	0.0043 (18)	−0.0036 (17)
C11	0.067 (4)	0.038 (3)	0.048 (3)	−0.011 (3)	0.019 (3)	0.001 (2)
N12	0.041 (2)	0.027 (2)	0.031 (2)	0.0004 (17)	0.0073 (17)	0.0010 (16)
C12	0.064 (4)	0.036 (3)	0.050 (3)	−0.001 (3)	0.017 (3)	−0.001 (2)
N13	0.046 (2)	0.029 (2)	0.039 (2)	0.0019 (18)	0.0028 (18)	0.0000 (18)
C13	0.076 (5)	0.042 (3)	0.090 (5)	−0.002 (3)	0.017 (4)	0.011 (3)
N14	0.071 (3)	0.034 (2)	0.035 (2)	−0.001 (2)	0.007 (2)	0.0002 (18)
C14	0.088 (5)	0.040 (3)	0.085 (5)	0.002 (3)	0.020 (4)	0.012 (3)
N15	0.071 (3)	0.035 (2)	0.035 (2)	0.004 (2)	0.002 (2)	−0.0008 (19)
C15	0.092 (5)	0.040 (3)	0.075 (5)	−0.019 (3)	0.021 (4)	0.000 (3)
N16	0.038 (2)	0.042 (2)	0.034 (2)	−0.0015 (19)	0.0030 (18)	−0.0005 (18)
C16	0.076 (4)	0.045 (3)	0.070 (4)	−0.009 (3)	0.020 (3)	0.004 (3)
N17	0.036 (2)	0.037 (2)	0.037 (2)	−0.0025 (18)	0.0082 (18)	−0.0087 (18)
C17	0.038 (3)	0.036 (3)	0.030 (2)	0.002 (2)	0.004 (2)	−0.004 (2)
N18	0.041 (2)	0.046 (3)	0.035 (2)	0.001 (2)	0.0106 (18)	−0.0092 (19)
C18	0.058 (3)	0.039 (3)	0.035 (3)	−0.003 (3)	0.004 (2)	−0.003 (2)
N19	0.060 (3)	0.072 (3)	0.037 (3)	0.015 (3)	0.005 (2)	−0.012 (2)
C19	0.048 (3)	0.036 (3)	0.038 (3)	−0.004 (2)	0.004 (2)	−0.007 (2)
N20	0.064 (3)	0.078 (4)	0.034 (2)	0.021 (3)	−0.001 (2)	−0.010 (2)
C20	0.039 (3)	0.035 (3)	0.042 (3)	0.001 (2)	0.003 (2)	−0.005 (2)
N21	0.047 (3)	0.037 (2)	0.051 (3)	0.002 (2)	0.009 (2)	−0.002 (2)
C21	0.065 (4)	0.033 (3)	0.049 (3)	−0.001 (3)	0.001 (3)	−0.002 (2)
N22	0.060 (3)	0.061 (3)	0.065 (3)	0.022 (3)	0.019 (3)	0.012 (3)
C22	0.068 (4)	0.035 (3)	0.061 (4)	−0.004 (3)	0.006 (3)	−0.011 (3)
N23	0.064 (3)	0.089 (4)	0.073 (4)	0.031 (3)	0.024 (3)	0.026 (3)
C23	0.061 (4)	0.048 (3)	0.049 (3)	0.000 (3)	0.007 (3)	−0.015 (3)
N24	0.046 (3)	0.037 (2)	0.044 (2)	0.004 (2)	0.008 (2)	0.0011 (19)
C24	0.063 (4)	0.046 (3)	0.037 (3)	0.000 (3)	0.007 (3)	−0.005 (2)
N25	0.076 (4)	0.108 (5)	0.067 (4)	0.031 (4)	0.017 (3)	0.034 (4)
C25	0.042 (3)	0.046 (3)	0.034 (3)	0.002 (2)	0.003 (2)	−0.003 (2)
N26	0.050 (3)	0.035 (2)	0.052 (3)	−0.009 (2)	0.012 (2)	−0.007 (2)
C26	0.047 (3)	0.050 (3)	0.032 (3)	0.002 (3)	0.004 (2)	−0.005 (2)
C27	0.040 (3)	0.045 (3)	0.035 (3)	−0.003 (2)	−0.003 (2)	0.000 (2)
N27	0.099 (3)	0.052 (2)	0.074 (3)	−0.028 (2)	0.029 (2)	−0.0225 (19)
C28	0.035 (3)	0.049 (3)	0.039 (3)	−0.007 (2)	0.003 (2)	0.003 (2)
N28	0.099 (3)	0.052 (2)	0.074 (3)	−0.028 (2)	0.029 (2)	−0.0225 (19)
N29	0.051 (3)	0.037 (2)	0.053 (3)	−0.003 (2)	0.012 (2)	−0.011 (2)
C29	0.042 (3)	0.057 (4)	0.047 (3)	0.005 (3)	0.010 (2)	0.008 (3)
N30	0.110 (5)	0.085 (4)	0.070 (4)	−0.039 (4)	0.032 (4)	−0.035 (3)
C30	0.040 (3)	0.057 (4)	0.054 (3)	0.008 (3)	−0.003 (3)	0.002 (3)
N31	0.037 (2)	0.049 (3)	0.038 (2)	0.002 (2)	0.0025 (18)	−0.012 (2)
C31	0.048 (3)	0.053 (3)	0.042 (3)	0.004 (3)	−0.003 (2)	0.005 (3)
N32	0.045 (3)	0.080 (4)	0.063 (3)	0.001 (3)	0.008 (2)	−0.035 (3)
C32	0.052 (3)	0.060 (4)	0.036 (3)	0.002 (3)	0.006 (2)	0.000 (3)
N33	0.047 (3)	0.089 (4)	0.070 (4)	0.009 (3)	0.011 (3)	−0.039 (3)
C33	0.061 (4)	0.057 (4)	0.058 (4)	0.014 (3)	0.008 (3)	0.008 (3)
N34	0.034 (2)	0.045 (2)	0.035 (2)	0.0053 (19)	0.0064 (17)	−0.0013 (19)
C34	0.068 (4)	0.060 (4)	0.064 (4)	−0.014 (3)	0.023 (3)	−0.024 (3)
N35	0.037 (3)	0.097 (4)	0.079 (4)	0.002 (3)	0.015 (3)	−0.032 (3)
C35	0.059 (3)	0.030 (3)	0.048 (3)	0.000 (3)	0.013 (3)	0.002 (2)
N36	0.044 (2)	0.042 (2)	0.034 (2)	0.005 (2)	0.0052 (18)	0.0007 (19)
C36	0.042 (3)	0.057 (4)	0.050 (3)	0.004 (3)	0.013 (2)	−0.008 (3)
N37	0.061 (3)	0.052 (3)	0.043 (3)	0.005 (2)	0.000 (2)	0.008 (2)
C37	0.172 (11)	0.116 (10)	0.138 (8)	−0.011 (8)	0.036 (8)	−0.028 (7)
C37'	0.172 (11)	0.116 (10)	0.138 (8)	−0.011 (8)	0.036 (8)	−0.028 (7)
N38	0.082 (4)	0.051 (3)	0.055 (3)	−0.005 (3)	−0.004 (3)	0.017 (2)
C38	0.19 (3)	0.125 (13)	0.087 (7)	0.009 (12)	−0.006 (11)	−0.011 (7)
C38'	0.19 (3)	0.125 (13)	0.087 (7)	0.009 (12)	−0.006 (11)	−0.011 (7)
N39	0.043 (2)	0.034 (2)	0.037 (2)	0.0010 (19)	0.0071 (19)	−0.0002 (18)
C39	0.115 (8)	0.132 (9)	0.104 (8)	−0.021 (7)	0.017 (6)	−0.004 (7)
C39'	0.115 (8)	0.132 (9)	0.104 (8)	−0.021 (7)	0.017 (6)	−0.004 (7)
N40	0.078 (4)	0.048 (3)	0.065 (3)	−0.015 (3)	0.003 (3)	0.013 (3)
C40	0.126 (8)	0.143 (11)	0.137 (12)	0.003 (8)	0.025 (7)	0.001 (9)
C40'	0.126 (8)	0.143 (11)	0.137 (12)	0.003 (8)	0.025 (7)	0.001 (9)
N41	0.121 (8)	0.087 (10)	0.101 (6)	−0.005 (8)	0.015 (7)	−0.009 (6)
C41	0.139 (10)	0.161 (10)	0.136 (10)	0.012 (8)	0.000 (7)	0.012 (8)
N41'	0.121 (8)	0.087 (10)	0.101 (6)	−0.005 (8)	0.015 (7)	−0.009 (6)
C41'	0.139 (10)	0.161 (10)	0.136 (10)	0.012 (8)	0.000 (7)	0.012 (8)
N42	0.204 (8)	0.123 (7)	0.123 (6)	0.034 (6)	0.039 (5)	0.052 (5)
C42	0.117 (11)	0.125 (12)	0.137 (12)	−0.006 (9)	0.002 (9)	0.000 (9)
C42'	0.17 (2)	0.117 (18)	0.13 (2)	0.060 (17)	0.036 (16)	0.045 (16)
C43	0.204 (8)	0.123 (7)	0.123 (6)	0.034 (6)	0.039 (5)	0.052 (5)
C44	0.133 (8)	0.096 (7)	0.079 (6)	0.009 (6)	0.022 (5)	−0.004 (5)

Geometric parameters (Å, º)

Fe1—O1	1.903 (3)	C21—C22	1.373 (8)
Fe1—O2	1.922 (3)	C21—H21	0.9300
Fe1—N29	2.098 (4)	N22—N23	1.356 (7)
Fe1—N18	2.151 (4)	C22—C23	1.401 (9)
Fe1—N21	2.164 (5)	C22—H22	0.9300
Fe1—N1	2.186 (4)	N23—C33	1.334 (8)
Cl1—C7	1.744 (6)	C23—C24	1.359 (8)
O1—C4	1.300 (6)	N24—C33	1.347 (7)
N1—C2	1.306 (6)	C24—H24	0.9300
N1—C1	1.403 (6)	N25—C33	1.339 (8)
C1—N2	1.317 (6)	N25—H25A	0.8600
C1—N5	1.337 (6)	N25—H25B	0.8600
Fe2—O3	1.891 (4)	N26—N27	1.292 (7)
Fe2—O2	1.912 (3)	N26—N29	1.354 (6)
Fe2—N24	2.114 (4)	C26—C27	1.428 (7)
Fe2—N26	2.138 (4)	C26—H26	0.9300
Fe2—N13	2.179 (4)	C27—C32	1.408 (7)
Fe2—N6	2.207 (4)	C27—C28	1.428 (7)
Cl2—C15	1.742 (7)	N27—N28	1.340 (8)
O2—Fe3	1.872 (3)	C28—C29	1.383 (7)
N2—N3	1.356 (5)	N28—C34	1.326 (8)
N2—Fe3	2.095 (4)	N29—C34	1.313 (7)
C2—C3	1.423 (7)	C29—C30	1.366 (8)
C2—H2	0.9300	C29—H29	0.9300
Fe3—O4	1.890 (3)	N30—C34	1.361 (9)
Fe3—N7	2.118 (4)	N30—H30A	0.8600
Fe3—N17	2.123 (4)	N30—H30B	0.8600
Fe3—N12	2.135 (4)	C30—C31	1.395 (8)
Cl3—C23	1.731 (6)	C30—H30	0.9300
O3—C12	1.301 (7)	N31—N32	1.294 (6)
N3—N4	1.304 (6)	N31—N34	1.373 (6)
N3—Fe4	2.183 (4)	C31—C32	1.342 (8)
C3—C8	1.401 (8)	N32—N33	1.341 (7)
C3—C4	1.417 (8)	C32—H32	0.9300
Fe4—O4	1.901 (3)	N33—C36	1.343 (7)
Fe4—O5	1.909 (3)	N34—C36	1.328 (7)
Fe4—N39	2.107 (4)	N35—C36	1.336 (7)
Fe4—N31	2.153 (4)	N35—H35A	0.8600
Fe4—N11	2.212 (4)	N35—H35B	0.8600
Cl4—C31	1.747 (5)	C35—N39	1.337 (6)
O4—Fe5	1.923 (3)	C35—N38	1.341 (8)
N4—N5	1.333 (6)	C35—N40	1.352 (7)
C4—C5	1.409 (7)	N36—N37	1.291 (6)
Fe5—O6	1.908 (3)	N36—N39	1.367 (6)
Fe5—N34	2.095 (4)	N37—N38	1.340 (7)
Fe5—N36	2.135 (4)	C37—N41	1.435 (10)
Fe5—N8	2.160 (4)	C37—C38	1.542 (10)
Fe5—N16	2.212 (4)	C37—H37A	0.9700
O5—C20	1.328 (6)	C37—H37B	0.9700
C5—C6	1.378 (8)	C37'—N41'	1.428 (10)
C5—H5	0.9300	C37'—C38'	1.542 (10)
O6—C28	1.311 (6)	C37'—H37C	0.9700
N6—C10	1.300 (7)	C37'—H37D	0.9700
N6—C9	1.403 (7)	C38—H38A	0.9600
C6—C7	1.377 (9)	C38—H38B	0.9600
C6—H6	0.9300	C38—H38C	0.9600
N7—C9	1.321 (6)	C38'—H38D	0.9600
N7—N8	1.350 (6)	C38'—H38E	0.9600
C7—C8	1.365 (8)	C38'—H38F	0.9600
O7—H7A	0.8086	C39—N41	1.435 (10)
O7—H7B	0.8275	C39—C40	1.544 (10)
N8—N9	1.323 (6)	C39—H39A	0.9700
C8—H8	0.9300	C39—H39B	0.9700
N9—N10	1.338 (7)	C39'—N41'	1.428 (10)
C9—N10	1.332 (7)	C39'—C40'	1.541 (10)
C10—C11	1.442 (8)	C39'—H39C	0.9700
C10—H10	0.9300	C39'—H39D	0.9700
N11—C18	1.306 (6)	N40—H40A	0.8600
N11—C17	1.404 (6)	N40—H40B	0.8600
C11—C16	1.396 (8)	C40—H40C	0.9600
C11—C12	1.398 (9)	C40—H40D	0.9600
N12—C17	1.315 (6)	C40—H40E	0.9600
N12—N13	1.352 (5)	C40'—H40F	0.9600
C12—C13	1.411 (8)	C40'—H40G	0.9600
N13—N14	1.303 (6)	C40'—H40H	0.9600
C13—C14	1.373 (9)	N41—C41	1.434 (10)
C13—H13	0.9300	N41—H41	0.9664
N14—N15	1.342 (6)	C41—C42	1.552 (10)
C14—C15	1.381 (10)	C41—H41A	0.9700
C14—H14	0.9300	C41—H41B	0.9700
N15—C17	1.334 (6)	N41'—C41'	1.437 (10)
C15—C16	1.375 (9)	N41'—H41'	0.9577
N16—C26	1.303 (6)	C41'—C42'	1.41 (3)
N16—C25	1.392 (7)	C41'—H41C	0.9700
C16—H16	0.9300	C41'—H41D	0.9700
N17—C25	1.317 (6)	N42—C43	1.112 (14)
N17—N18	1.350 (6)	C42—H42A	0.9600
N18—N19	1.313 (6)	C42—H42B	0.9600
C18—C19	1.413 (7)	C42—H42C	0.9600
C18—H18	0.9300	C42'—H42D	0.9600
N19—N20	1.326 (7)	C42'—H42E	0.9600
C19—C24	1.421 (7)	C42'—H42F	0.9600
C19—C20	1.422 (7)	C43—C44	1.377 (14)
N20—C25	1.336 (7)	C44—H44A	0.9600
C20—C21	1.388 (7)	C44—H44B	0.9600
N21—N22	1.298 (6)	C44—H44C	0.9600
N21—N24	1.356 (6)
O1—Fe1—O2	174.36 (15)	O5—C20—C21	119.9 (5)
O1—Fe1—N29	90.87 (17)	O5—C20—C19	121.4 (4)
O2—Fe1—N29	83.59 (15)	C21—C20—C19	118.7 (5)
O1—Fe1—N18	96.17 (16)	N22—N21—N24	110.7 (4)
O2—Fe1—N18	85.21 (14)	N22—N21—Fe1	131.2 (4)
N29—Fe1—N18	92.63 (18)	N24—N21—Fe1	117.8 (3)
O1—Fe1—N21	95.49 (17)	C22—C21—C20	121.6 (6)
O2—Fe1—N21	83.13 (15)	C22—C21—H21	119.2
N29—Fe1—N21	86.65 (18)	C20—C21—H21	119.2
N18—Fe1—N21	168.32 (16)	N21—N22—N23	108.9 (5)
O1—Fe1—N1	86.57 (15)	C21—C22—C23	119.5 (5)
O2—Fe1—N1	98.89 (14)	C21—C22—H22	120.2
N29—Fe1—N1	175.86 (17)	C23—C22—H22	120.2
N18—Fe1—N1	90.89 (16)	C33—N23—N22	105.2 (5)
N21—Fe1—N1	90.34 (16)	C24—C23—C22	121.0 (5)
C4—O1—Fe1	128.2 (3)	C24—C23—Cl3	120.9 (5)
C2—N1—C1	116.0 (4)	C22—C23—Cl3	118.1 (4)
C2—N1—Fe1	119.7 (3)	C33—N24—N21	103.7 (4)
C1—N1—Fe1	123.9 (3)	C33—N24—Fe2	138.3 (4)
N2—C1—N5	111.0 (4)	N21—N24—Fe2	116.2 (3)
N2—C1—N1	121.7 (4)	C23—C24—C19	120.0 (5)
N5—C1—N1	127.3 (4)	C23—C24—H24	120.0
O3—Fe2—O2	170.98 (16)	C19—C24—H24	120.0
O3—Fe2—N24	86.78 (17)	C33—N25—H25A	120.0
O2—Fe2—N24	84.28 (15)	C33—N25—H25B	120.0
O3—Fe2—N26	96.03 (18)	H25A—N25—H25B	120.0
O2—Fe2—N26	82.62 (15)	N17—C25—N20	110.6 (5)
N24—Fe2—N26	89.15 (17)	N17—C25—N16	122.2 (4)
O3—Fe2—N13	98.76 (17)	N20—C25—N16	127.0 (5)
O2—Fe2—N13	84.00 (14)	N27—N26—N29	110.5 (4)
N24—Fe2—N13	99.67 (16)	N27—N26—Fe2	131.8 (4)
N26—Fe2—N13	163.14 (17)	N29—N26—Fe2	117.5 (3)
O3—Fe2—N6	86.27 (16)	N16—C26—C27	126.3 (5)
O2—Fe2—N6	102.56 (15)	N16—C26—H26	116.8
N24—Fe2—N6	172.14 (16)	C27—C26—H26	116.8
N26—Fe2—N6	87.92 (17)	C32—C27—C28	119.2 (5)
N13—Fe2—N6	85.03 (16)	C32—C27—C26	116.9 (5)
Fe3—O2—Fe2	120.95 (17)	C28—C27—C26	123.6 (5)
Fe3—O2—Fe1	119.71 (17)	N26—N27—N28	108.0 (5)
Fe2—O2—Fe1	119.17 (16)	O6—C28—C29	120.9 (5)
C1—N2—N3	105.2 (4)	O6—C28—C27	121.6 (5)
C1—N2—Fe3	139.0 (3)	C29—C28—C27	117.4 (5)
N3—N2—Fe3	115.7 (3)	C34—N28—N27	106.0 (5)
N1—C2—C3	126.5 (5)	C34—N29—N26	104.2 (5)
N1—C2—H2	116.7	C34—N29—Fe1	138.2 (4)
C3—C2—H2	116.7	N26—N29—Fe1	117.3 (3)
O2—Fe3—O4	178.83 (14)	C30—C29—C28	122.0 (5)
O2—Fe3—N2	93.40 (15)	C30—C29—H29	119.0
O4—Fe3—N2	86.29 (14)	C28—C29—H29	119.0
O2—Fe3—N7	94.46 (15)	C34—N30—H30A	120.0
O4—Fe3—N7	85.85 (14)	C34—N30—H30B	120.0
N2—Fe3—N7	172.13 (15)	H30A—N30—H30B	120.0
O2—Fe3—N17	87.47 (15)	C29—C30—C31	120.0 (5)
O4—Fe3—N17	93.65 (15)	C29—C30—H30	120.0
N2—Fe3—N17	89.50 (15)	C31—C30—H30	120.0
N7—Fe3—N17	91.31 (15)	N32—N31—N34	109.2 (4)
O2—Fe3—N12	85.41 (14)	N32—N31—Fe4	132.7 (4)
O4—Fe3—N12	93.47 (14)	N34—N31—Fe4	117.6 (3)
N2—Fe3—N12	90.96 (15)	C32—C31—C30	120.3 (5)
N7—Fe3—N12	89.21 (15)	C32—C31—Cl4	120.4 (5)
N17—Fe3—N12	172.88 (15)	C30—C31—Cl4	119.3 (4)
C12—O3—Fe2	132.1 (4)	N31—N32—N33	109.8 (4)
N4—N3—N2	108.9 (4)	C31—C32—C27	120.9 (5)
N4—N3—Fe4	132.9 (3)	C31—C32—H32	119.6
N2—N3—Fe4	118.0 (3)	C27—C32—H32	119.6
C8—C3—C4	118.0 (5)	N32—N33—C36	105.3 (4)
C8—C3—C2	118.0 (5)	N23—C33—N25	124.2 (6)
C4—C3—C2	124.1 (5)	N23—C33—N24	111.5 (6)
O4—Fe4—O5	175.77 (14)	N25—C33—N24	124.3 (6)
O4—Fe4—N39	85.27 (15)	C36—N34—N31	104.6 (4)
O5—Fe4—N39	91.20 (15)	C36—N34—Fe5	138.6 (4)
O4—Fe4—N31	83.73 (15)	N31—N34—Fe5	115.9 (3)
O5—Fe4—N31	98.42 (16)	N29—C34—N28	111.3 (6)
N39—Fe4—N31	86.61 (17)	N29—C34—N30	123.2 (6)
O4—Fe4—N3	83.57 (14)	N28—C34—N30	125.4 (6)
O5—Fe4—N3	94.56 (15)	C36—N35—H35A	120.0
N39—Fe4—N3	96.94 (15)	C36—N35—H35B	120.0
N31—Fe4—N3	166.48 (16)	H35A—N35—H35B	120.0
O4—Fe4—N11	98.95 (14)	N39—C35—N38	111.3 (5)
O5—Fe4—N11	84.89 (14)	N39—C35—N40	123.6 (5)
N39—Fe4—N11	170.57 (15)	N38—C35—N40	125.1 (5)
N31—Fe4—N11	85.48 (16)	N37—N36—N39	109.5 (4)
N3—Fe4—N11	91.93 (15)	N37—N36—Fe5	131.3 (4)
Fe3—O4—Fe4	120.87 (16)	N39—N36—Fe5	118.6 (3)
Fe3—O4—Fe5	120.55 (16)	N34—C36—N35	125.1 (5)
Fe4—O4—Fe5	118.58 (16)	N34—C36—N33	111.1 (5)
N3—N4—N5	109.4 (4)	N35—C36—N33	123.9 (5)
O1—C4—C5	118.9 (5)	N36—N37—N38	110.2 (5)
O1—C4—C3	122.1 (5)	N41—C37—C38	114 (3)
C5—C4—C3	119.0 (5)	N41—C37—H37A	108.8
O6—Fe5—O4	175.84 (14)	C38—C37—H37A	108.8
O6—Fe5—N34	90.87 (16)	N41—C37—H37B	108.8
O4—Fe5—N34	85.43 (14)	C38—C37—H37B	108.8
O6—Fe5—N36	98.13 (16)	H37A—C37—H37B	107.7
O4—Fe5—N36	83.52 (15)	N41'—C37'—C38'	114.5 (11)
N34—Fe5—N36	86.03 (16)	N41'—C37'—H37C	108.6
O6—Fe5—N8	95.56 (16)	C38'—C37'—H37C	108.6
O4—Fe5—N8	82.88 (14)	N41'—C37'—H37D	108.6
N34—Fe5—N8	94.82 (16)	C38'—C37'—H37D	108.6
N36—Fe5—N8	166.27 (16)	H37C—C37'—H37D	107.6
O6—Fe5—N16	84.85 (15)	N37—N38—C35	104.8 (4)
O4—Fe5—N16	99.05 (14)	C37—C38—H38A	109.5
N34—Fe5—N16	171.91 (16)	C37—C38—H38B	109.5
N36—Fe5—N16	87.78 (16)	H38A—C38—H38B	109.5
N8—Fe5—N16	92.43 (16)	C37—C38—H38C	109.5
C20—O5—Fe4	128.2 (3)	H38A—C38—H38C	109.5
N4—N5—C1	105.4 (4)	H38B—C38—H38C	109.5
C6—C5—C4	120.7 (5)	C37'—C38'—H38D	109.5
C6—C5—H5	119.6	C37'—C38'—H38E	109.5
C4—C5—H5	119.6	H38D—C38'—H38E	109.5
C28—O6—Fe5	131.3 (3)	C37'—C38'—H38F	109.5
C10—N6—C9	115.1 (4)	H38D—C38'—H38F	109.5
C10—N6—Fe2	122.3 (4)	H38E—C38'—H38F	109.5
C9—N6—Fe2	122.7 (3)	C35—N39—N36	104.0 (4)
C5—C6—C7	119.8 (6)	C35—N39—Fe4	139.4 (4)
C5—C6—H6	120.1	N36—N39—Fe4	115.2 (3)
C7—C6—H6	120.1	N41—C39—C40	112 (2)
C9—N7—N8	105.3 (4)	N41—C39—H39A	109.3
C9—N7—Fe3	139.2 (4)	C40—C39—H39A	109.3
N8—N7—Fe3	115.2 (3)	N41—C39—H39B	109.3
C8—C7—C6	120.7 (6)	C40—C39—H39B	109.3
C8—C7—Cl1	120.2 (5)	H39A—C39—H39B	107.9
C6—C7—Cl1	119.1 (5)	N41'—C39'—C40'	117 (2)
H7A—O7—H7B	111.6	N41'—C39'—H39C	108.0
N9—N8—N7	109.1 (4)	C40'—C39'—H39C	108.0
N9—N8—Fe5	131.3 (3)	N41'—C39'—H39D	108.0
N7—N8—Fe5	119.3 (3)	C40'—C39'—H39D	108.0
C7—C8—C3	121.6 (6)	H39C—C39'—H39D	107.3
C7—C8—H8	119.2	C35—N40—H40A	120.0
C3—C8—H8	119.2	C35—N40—H40B	120.0
N8—N9—N10	108.5 (4)	H40A—N40—H40B	120.0
N7—C9—N10	111.1 (5)	C39—C40—H40C	109.5
N7—C9—N6	122.3 (4)	C39—C40—H40D	109.5
N10—C9—N6	126.6 (5)	H40C—C40—H40D	109.5
C9—N10—N9	106.0 (4)	C39—C40—H40E	109.5
N6—C10—C11	126.8 (5)	H40C—C40—H40E	109.5
N6—C10—H10	116.6	H40D—C40—H40E	109.5
C11—C10—H10	116.6	C39'—C40'—H40F	109.5
C18—N11—C17	115.7 (4)	C39'—C40'—H40G	109.5
C18—N11—Fe4	120.1 (3)	H40F—C40'—H40G	109.5
C17—N11—Fe4	123.5 (3)	C39'—C40'—H40H	109.5
C16—C11—C12	120.7 (6)	H40F—C40'—H40H	109.5
C16—C11—C10	116.5 (6)	H40G—C40'—H40H	109.5
C12—C11—C10	122.8 (5)	C41—N41—C39	109.1 (10)
C17—N12—N13	105.3 (4)	C41—N41—C37	108.0 (10)
C17—N12—Fe3	138.0 (3)	C39—N41—C37	107.7 (10)
N13—N12—Fe3	115.3 (3)	C41—N41—H41	112.1
O3—C12—C11	123.5 (5)	C39—N41—H41	111.2
O3—C12—C13	118.2 (6)	C37—N41—H41	108.7
C11—C12—C13	118.2 (6)	N41—C41—C42	110 (2)
N14—N13—N12	109.0 (4)	N41—C41—H41A	109.6
N14—N13—Fe2	133.3 (3)	C42—C41—H41A	109.6
N12—N13—Fe2	117.7 (3)	N41—C41—H41B	109.6
C14—C13—C12	120.8 (7)	C42—C41—H41B	109.6
C14—C13—H13	119.6	H41A—C41—H41B	108.1
C12—C13—H13	119.6	C39'—N41'—C37'	109.5 (10)
N13—N14—N15	109.2 (4)	C39'—N41'—C41'	108.8 (10)
C13—C14—C15	119.5 (6)	C37'—N41'—C41'	108.8 (10)
C13—C14—H14	120.3	C39'—N41'—H41'	110.7
C15—C14—H14	120.3	C37'—N41'—H41'	109.0
C17—N15—N14	105.1 (4)	C41'—N41'—H41'	110.1
C16—C15—C14	121.8 (6)	C42'—C41'—N41'	131 (2)
C16—C15—Cl2	120.7 (6)	C42'—C41'—H41C	104.6
C14—C15—Cl2	117.5 (5)	N41'—C41'—H41C	104.6
C26—N16—C25	115.0 (4)	C42'—C41'—H41D	104.6
C26—N16—Fe5	120.4 (4)	N41'—C41'—H41D	104.6
C25—N16—Fe5	124.3 (3)	H41C—C41'—H41D	105.7
C15—C16—C11	118.8 (7)	C41—C42—H42A	109.5
C15—C16—H16	120.6	C41—C42—H42B	109.5
C11—C16—H16	120.6	H42A—C42—H42B	109.5
C25—N17—N18	105.6 (4)	C41—C42—H42C	109.5
C25—N17—Fe3	138.7 (3)	H42A—C42—H42C	109.5
N18—N17—Fe3	115.6 (3)	H42B—C42—H42C	109.5
N12—C17—N15	111.3 (4)	C41'—C42'—H42D	109.5
N12—C17—N11	121.7 (4)	C41'—C42'—H42E	109.5
N15—C17—N11	127.0 (4)	H42D—C42'—H42E	109.5
N19—N18—N17	108.7 (4)	C41'—C42'—H42F	109.5
N19—N18—Fe1	133.2 (3)	H42D—C42'—H42F	109.5
N17—N18—Fe1	118.1 (3)	H42E—C42'—H42F	109.5
N11—C18—C19	126.3 (5)	N42—C43—C44	176.0 (17)
N11—C18—H18	116.8	C43—C44—H44A	109.5
C19—C18—H18	116.8	C43—C44—H44B	109.5
N18—N19—N20	109.2 (4)	H44A—C44—H44B	109.5
C18—C19—C24	116.7 (5)	C43—C44—H44C	109.5
C18—C19—C20	124.3 (5)	H44A—C44—H44C	109.5
C24—C19—C20	119.1 (5)	H44B—C44—H44C	109.5
N19—N20—C25	105.9 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N25—H25B···Cl1^i	0.86	2.95	3.496 (6)	123
N25—H25B···O3	0.86	2.40	2.990 (7)	126
N30—H30A···O1	0.86	2.39	3.030 (7)	132
N35—H35A···O6	0.86	2.41	3.056 (6)	132
N35—H35A···N5^ii	0.86	2.42	3.089 (7)	135
N40—H40A···O5	0.86	2.48	3.103 (6)	130
N40—H40B···N27^iii	0.86	2.52	3.096 (8)	125
N41—H41···N23^i	0.97	2.27	3.23 (2)	171
C21—H21···N28^iii	0.93	2.47	3.240 (8)	140
N30—H30B···N42^iv	0.86	2.86	3.218 (12)	107

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