Crystal structure of a polymorph of μ-oxido-bis­[(5,10,15,20-tetra­phenyl­porphyrinato)iron(III)]

Peters, M.K.; Näther, C.; Herges, R.

doi:10.1107/S2056989019007576

Crystal structure of a polymorph of μ-oxido-bis[(5,10,15,20-tetraphenylporphyrinato)iron(III)]

In the crystal structure of the new polymorph of of μ-oxido-bis[(5,10,15,20-tetraphenylporphyrinato)iron(III)], two Fe^III tetraphenylporphyrin units are linked by μ₂-oxido O atoms into dimers, leading to a square-pyramidal coordination for each of the cations.

Keywords: crystal structure; ferric porphyrin; dimer; polymorphism; twinning.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989019007576/wm5503sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989019007576/wm5503Isup2.hkl Contains datablock I

CCDC reference: 1918323

checkCIF report

Key indicators

Single-crystal X-ray study
T = 170 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.075
wR factor = 0.214
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C79 Check
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C81 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C77 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C80 Check
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00703 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .         53 Ang   3
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      9.208 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.672 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         68 Report
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         14 Note

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C88 H56 Fe2 N8 O1
            Atom count from the _atom_site data:  C87.99 H55.99 Fe2 N8 O1
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         11 Note
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.002 Degree
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records         12 Report
PLAT300_ALERT_4_G Atom Site Occupancy of C22        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C23        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C24        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C25        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C26        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C22'       Constrained at       0.45 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C23'       Constrained at       0.45 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C24'       Constrained at       0.44 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C25'       Constrained at       0.45 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C26'       Constrained at       0.45 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H22        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H23        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H24        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H26        Constrained at       0.55 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H22'       Constrained at       0.45 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H23'       Constrained at       0.45 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H24'       Constrained at       0.44 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25'       Constrained at       0.45 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H26'       Constrained at       0.45 Check
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )         5% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  1        154.98 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Fe1       (III)     .       2.95 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Fe2       (III)     .       2.94 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         12 Note
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info
PLAT931_ALERT_5_G CIFcalcFCF  Twin Law ( 0 0 1)         Est.d BASF       0.32 Check
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          9 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  33 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
  23 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

Computing details top

Data collection: X-AREA (Stoe & Cie, 2008); cell refinement: X-AREA (Stoe & Cie, 2008); data reduction: X-AREA (Stoe & Cie, 2008); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2014); software used to prepare material for publication: publCIF (Westrip, 2010).

µ-Oxido-bis[(5,10,15,20-tetraphenylporphyrinato)iron(III)] top

Crystal data top

[Fe₂(C₄₄H₂₈N₄)O]	Z = 2
M_r = 1353.10	F(000) = 1400
Triclinic, P1	D_x = 1.355 Mg m⁻³
a = 14.4477 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 14.5325 (4) Å	Cell parameters from 37885 reflections
c = 17.9076 (5) Å	θ = 1.2–27.0°
α = 71.266 (2)°	µ = 0.50 mm⁻¹
β = 75.725 (2)°	T = 170 K
γ = 70.506 (2)°	Block, dark red
V = 3315.42 (17) Å³	0.3 × 0.2 × 0.15 mm

Data collection top

Stoe IPDS-2 diffractometer	θ_max = 27.0°, θ_min = 1.2°
ω scans	h = −18→18
14436 measured reflections	k = −18→18
14436 independent reflections	l = −15→22
12017 reflections with I > 2σ(I)

Refinement top

Refinement on F²	12 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.075	H-atom parameters constrained
wR(F²) = 0.214	w = 1/[σ²(F_o²) + (0.0892P)² + 3.7143P] where P = (F_o² + 2F_c²)/3
S = 1.05	(Δ/σ)_max < 0.001
14436 reflections	Δρ_max = 0.52 e Å⁻³
938 parameters	Δρ_min = −0.67 e Å⁻³

Special details top

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

Refinement. Refined as a two-component twin

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Fe1	0.57714 (4)	0.35357 (4)	0.13707 (3)	0.04270 (15)
O1	0.5511 (2)	0.3176 (2)	0.24234 (16)	0.0487 (6)
N1	0.7312 (2)	0.3020 (3)	0.1133 (2)	0.0475 (7)
N2	0.5944 (2)	0.4969 (2)	0.1144 (2)	0.0457 (7)
N3	0.4378 (2)	0.4242 (2)	0.1037 (2)	0.0462 (7)
N4	0.5732 (2)	0.2275 (3)	0.1077 (2)	0.0451 (7)
C1	0.7471 (3)	0.1258 (3)	0.1179 (3)	0.0514 (9)
C2	0.7848 (3)	0.2041 (3)	0.1138 (3)	0.0500 (9)
C3	0.8882 (3)	0.1932 (4)	0.1092 (3)	0.0564 (10)
H3	0.9412	0.1335	0.1074	0.068*
C4	0.8964 (3)	0.2839 (3)	0.1079 (3)	0.0530 (10)
H4	0.9561	0.2999	0.1047	0.064*
C5	0.7978 (3)	0.3512 (3)	0.1123 (2)	0.0468 (8)
C6	0.7743 (3)	0.4499 (3)	0.1189 (2)	0.0467 (8)
C7	0.6788 (3)	0.5167 (3)	0.1221 (2)	0.0476 (9)
C8	0.6514 (3)	0.6133 (3)	0.1381 (3)	0.0511 (9)
H8	0.6953	0.6448	0.1456	0.061*
C9	0.5522 (3)	0.6520 (3)	0.1408 (3)	0.0524 (9)
H9	0.5131	0.7146	0.1517	0.063*
C10	0.5168 (3)	0.5798 (3)	0.1240 (2)	0.0469 (8)
C11	0.4176 (3)	0.5938 (3)	0.1179 (2)	0.0471 (8)
C12	0.3838 (3)	0.5233 (3)	0.1026 (2)	0.0468 (8)
C13	0.2858 (3)	0.5409 (3)	0.0863 (3)	0.0501 (9)
H13	0.2346	0.6029	0.0812	0.060*
C14	0.2801 (3)	0.4530 (3)	0.0796 (3)	0.0499 (9)
H14	0.2243	0.4420	0.0684	0.060*
C15	0.3739 (3)	0.3796 (3)	0.0924 (2)	0.0457 (8)
C16	0.3958 (3)	0.2770 (3)	0.0950 (2)	0.0472 (8)
C17	0.4880 (3)	0.2063 (3)	0.1043 (2)	0.0457 (8)
C18	0.5099 (3)	0.1001 (3)	0.1115 (3)	0.0531 (10)
H18	0.4645	0.0655	0.1116	0.064*
C19	0.6082 (3)	0.0583 (3)	0.1181 (3)	0.0539 (10)
H19	0.6441	−0.0108	0.1234	0.065*
C20	0.6472 (3)	0.1382 (3)	0.1157 (2)	0.0474 (9)
C21	0.8180 (3)	0.0232 (3)	0.1272 (3)	0.0550 (10)
C22	0.8500 (9)	−0.0263 (8)	0.2022 (7)	0.062 (3)	0.55
H22	0.8255	0.0073	0.2437	0.074*	0.55
C23	0.9166 (11)	−0.1232 (11)	0.2173 (11)	0.072 (4)	0.55
H23	0.9402	−0.1528	0.2671	0.086*	0.55
C24	0.9477 (14)	−0.1756 (13)	0.1589 (9)	0.056 (4)	0.55
H24	0.9860	−0.2444	0.1697	0.067*	0.55
C25	0.9211 (10)	−0.1244 (8)	0.0851 (8)	0.070 (3)	0.55
H25	0.9487	−0.1560	0.0426	0.084*	0.55
C26	0.8556 (11)	−0.0283 (9)	0.0701 (9)	0.070 (4)	0.55
H26	0.8365	0.0023	0.0187	0.084*	0.55
C22'	0.8218 (11)	−0.0500 (10)	0.1954 (10)	0.083 (6)	0.45
H22'	0.7743	−0.0383	0.2410	0.100*	0.45
C23'	0.8935 (13)	−0.1424 (13)	0.2014 (14)	0.086 (6)	0.45
H23'	0.8945	−0.1940	0.2501	0.103*	0.45
C24'	0.9640 (16)	−0.1580 (15)	0.1345 (12)	0.057 (5)	0.44
H24'	1.0189	−0.2169	0.1403	0.068*	0.44
C25'	0.9566 (12)	−0.0911 (11)	0.0608 (11)	0.083 (5)	0.45
H25'	0.9997	−0.1071	0.0145	0.099*	0.45
C26'	0.8833 (11)	0.0018 (12)	0.0560 (10)	0.072 (5)	0.45
H26'	0.8767	0.0504	0.0060	0.086*	0.45
C27	0.8573 (3)	0.4845 (3)	0.1267 (2)	0.0477 (9)
C28	0.8822 (3)	0.5697 (4)	0.0720 (3)	0.0572 (10)
H28	0.8467	0.6063	0.0285	0.069*
C29	0.9591 (4)	0.6004 (4)	0.0815 (3)	0.0664 (12)
H29	0.9755	0.6583	0.0443	0.080*
C30	1.0118 (4)	0.5479 (4)	0.1443 (3)	0.0661 (12)
H30	1.0642	0.5696	0.1502	0.079*
C31	0.9882 (3)	0.4648 (4)	0.1977 (3)	0.0623 (11)
H31	1.0245	0.4286	0.2408	0.075*
C32	0.9117 (3)	0.4325 (3)	0.1899 (3)	0.0535 (10)
H32	0.8961	0.3746	0.2278	0.064*
C33	0.3424 (3)	0.6881 (3)	0.1312 (2)	0.0474 (8)
C34	0.2621 (3)	0.6829 (4)	0.1923 (3)	0.0542 (10)
H34	0.2551	0.6186	0.2241	0.065*
C35	0.1920 (3)	0.7693 (4)	0.2082 (3)	0.0624 (11)
H35	0.1380	0.7638	0.2506	0.075*
C36	0.2010 (4)	0.8631 (4)	0.1621 (3)	0.0630 (12)
H36	0.1523	0.9224	0.1721	0.076*
C37	0.2809 (4)	0.8711 (4)	0.1012 (3)	0.0616 (11)
H37	0.2877	0.9358	0.0702	0.074*
C38	0.3512 (3)	0.7838 (3)	0.0856 (3)	0.0523 (9)
H38	0.4056	0.7895	0.0436	0.063*
C39	0.3128 (3)	0.2391 (3)	0.0918 (3)	0.0518 (9)
C40	0.3189 (3)	0.1953 (3)	0.0312 (3)	0.0556 (10)
H40	0.3754	0.1914	−0.0095	0.067*
C41	0.2431 (4)	0.1574 (4)	0.0301 (4)	0.0671 (13)
H41	0.2475	0.1283	−0.0117	0.080*
C42	0.1617 (4)	0.1616 (4)	0.0890 (4)	0.0697 (14)
H42	0.1103	0.1350	0.0882	0.084*
C43	0.1544 (3)	0.2043 (4)	0.1492 (4)	0.0663 (13)
H43	0.0981	0.2066	0.1900	0.080*
C44	0.2295 (3)	0.2445 (3)	0.1507 (3)	0.0576 (11)
H44	0.2234	0.2752	0.1918	0.069*
Fe2	0.52632 (4)	0.28620 (4)	0.34713 (3)	0.04271 (15)
N51	0.5793 (2)	0.1295 (2)	0.3793 (2)	0.0457 (7)
N52	0.6548 (2)	0.2886 (2)	0.3796 (2)	0.0462 (7)
N53	0.4596 (2)	0.4245 (2)	0.3749 (2)	0.0447 (7)
N54	0.3845 (2)	0.2660 (2)	0.3737 (2)	0.0463 (7)
C51	0.4304 (3)	0.0883 (3)	0.3684 (2)	0.0480 (9)
C52	0.5318 (3)	0.0641 (3)	0.3736 (3)	0.0478 (9)
C53	0.6006 (3)	−0.0334 (3)	0.3762 (3)	0.0553 (10)
H53	0.5866	−0.0913	0.3729	0.066*
C54	0.6895 (3)	−0.0286 (3)	0.3842 (3)	0.0572 (10)
H54	0.7490	−0.0825	0.3888	0.069*
C55	0.6769 (3)	0.0734 (3)	0.3846 (2)	0.0476 (9)
C56	0.7525 (3)	0.1104 (3)	0.3891 (3)	0.0483 (9)
C57	0.7402 (3)	0.2102 (3)	0.3889 (3)	0.0479 (9)
C58	0.8165 (3)	0.2458 (3)	0.3997 (3)	0.0536 (10)
H58	0.8822	0.2067	0.4082	0.064*
C59	0.7771 (3)	0.3451 (3)	0.3956 (3)	0.0527 (9)
H59	0.8101	0.3890	0.4005	0.063*
C60	0.6761 (3)	0.3724 (3)	0.3825 (2)	0.0472 (8)
C61	0.6104 (3)	0.4692 (3)	0.3748 (2)	0.0467 (8)
C62	0.5093 (3)	0.4929 (3)	0.3700 (2)	0.0459 (8)
C63	0.4407 (3)	0.5919 (3)	0.3654 (3)	0.0514 (9)
H63	0.4565	0.6524	0.3599	0.062*
C64	0.3489 (3)	0.5822 (3)	0.3702 (3)	0.0524 (9)
H64	0.2881	0.6344	0.3697	0.063*
C65	0.3610 (3)	0.4776 (3)	0.3763 (2)	0.0475 (9)
C66	0.2824 (3)	0.4377 (3)	0.3825 (2)	0.0474 (8)
C67	0.2946 (3)	0.3389 (3)	0.3802 (3)	0.0485 (9)
C68	0.2149 (3)	0.2987 (3)	0.3842 (3)	0.0548 (10)
H68	0.1459	0.3327	0.3905	0.066*
C69	0.2568 (3)	0.2030 (3)	0.3773 (3)	0.0551 (10)
H69	0.2224	0.1578	0.3768	0.066*
C70	0.3625 (3)	0.1819 (3)	0.3709 (2)	0.0468 (8)
C71	0.3930 (3)	0.0095 (3)	0.3583 (3)	0.0476 (9)
C72	0.3945 (3)	−0.0815 (3)	0.4165 (3)	0.0530 (9)
H72	0.4194	−0.0947	0.4644	0.064*
C73	0.3592 (4)	−0.1533 (3)	0.4041 (3)	0.0591 (11)
H73	0.3603	−0.2154	0.4437	0.071*
C74	0.3231 (4)	−0.1344 (3)	0.3352 (3)	0.0615 (11)
H74	0.2996	−0.1837	0.3273	0.074*
C75	0.3205 (4)	−0.0441 (4)	0.2770 (3)	0.0629 (11)
H75	0.2956	−0.0311	0.2292	0.076*
C76	0.3552 (3)	0.0273 (3)	0.2899 (3)	0.0566 (10)
H76	0.3527	0.0898	0.2506	0.068*
C77	0.8533 (3)	0.0381 (3)	0.3974 (3)	0.0551 (10)
C78	0.9336 (4)	0.0471 (6)	0.3369 (4)	0.0883 (19)
H78	0.9244	0.0994	0.2889	0.106*
C79	1.0274 (5)	−0.0199 (7)	0.3459 (5)	0.106 (3)
H79	1.0821	−0.0123	0.3046	0.128*
C80	1.0409 (5)	−0.0974 (5)	0.4149 (5)	0.093 (2)
H80	1.1044	−0.1444	0.4210	0.112*
C81	0.9637 (5)	−0.1051 (5)	0.4726 (5)	0.113 (3)
H81	0.9722	−0.1580	0.5203	0.135*
C82	0.8705 (4)	−0.0369 (5)	0.4640 (4)	0.094 (2)
H82	0.8171	−0.0436	0.5068	0.112*
C83	0.6503 (3)	0.5529 (3)	0.3715 (2)	0.0471 (8)
C84	0.6136 (3)	0.6077 (3)	0.4290 (3)	0.0511 (9)
H84	0.5627	0.5912	0.4716	0.061*
C85	0.6509 (4)	0.6860 (3)	0.4243 (3)	0.0562 (10)
H85	0.6255	0.7230	0.4637	0.067*
C86	0.7252 (3)	0.7106 (4)	0.3624 (3)	0.0600 (11)
H86	0.7501	0.7648	0.3590	0.072*
C87	0.7629 (3)	0.6564 (4)	0.3057 (3)	0.0595 (11)
H87	0.8137	0.6733	0.2632	0.071*
C88	0.7266 (3)	0.5774 (3)	0.3108 (3)	0.0526 (9)
H88	0.7541	0.5392	0.2725	0.063*
C89	0.1794 (3)	0.5053 (3)	0.3934 (3)	0.0500 (9)
C90	0.1151 (3)	0.5333 (3)	0.3388 (3)	0.0565 (10)
H90	0.1363	0.5081	0.2927	0.068*
C91	0.0208 (3)	0.5973 (4)	0.3505 (4)	0.0682 (13)
H91	−0.0226	0.6151	0.3128	0.082*
C92	−0.0109 (4)	0.6354 (4)	0.4164 (4)	0.0737 (15)
H92	−0.0755	0.6804	0.4237	0.088*
C93	0.0514 (4)	0.6079 (4)	0.4721 (4)	0.0698 (13)
H93	0.0295	0.6334	0.5180	0.084*
C94	0.1463 (3)	0.5429 (4)	0.4607 (3)	0.0579 (10)
H94	0.1889	0.5239	0.4992	0.069*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.0391 (3)	0.0422 (3)	0.0472 (3)	−0.0118 (2)	−0.0078 (2)	−0.0109 (2)
O1	0.0467 (14)	0.0497 (15)	0.0506 (15)	−0.0151 (12)	−0.0077 (12)	−0.0125 (12)
N1	0.0419 (17)	0.0441 (17)	0.0568 (19)	−0.0140 (14)	−0.0066 (14)	−0.0122 (14)
N2	0.0400 (16)	0.0437 (17)	0.0533 (18)	−0.0132 (13)	−0.0103 (13)	−0.0086 (14)
N3	0.0444 (17)	0.0423 (17)	0.0532 (18)	−0.0125 (14)	−0.0095 (14)	−0.0121 (14)
N4	0.0382 (16)	0.0463 (17)	0.0516 (18)	−0.0115 (13)	−0.0086 (13)	−0.0130 (14)
C1	0.042 (2)	0.048 (2)	0.063 (2)	−0.0116 (17)	−0.0065 (17)	−0.0141 (18)
C2	0.041 (2)	0.047 (2)	0.061 (2)	−0.0091 (16)	−0.0062 (17)	−0.0180 (18)
C3	0.042 (2)	0.053 (2)	0.075 (3)	−0.0097 (18)	−0.0085 (19)	−0.021 (2)
C4	0.0385 (19)	0.055 (2)	0.068 (3)	−0.0123 (17)	−0.0089 (18)	−0.020 (2)
C5	0.0386 (19)	0.049 (2)	0.054 (2)	−0.0155 (16)	−0.0059 (16)	−0.0141 (17)
C6	0.044 (2)	0.045 (2)	0.052 (2)	−0.0150 (16)	−0.0079 (16)	−0.0113 (16)
C7	0.044 (2)	0.045 (2)	0.054 (2)	−0.0142 (16)	−0.0100 (16)	−0.0096 (17)
C8	0.048 (2)	0.048 (2)	0.061 (2)	−0.0150 (17)	−0.0130 (18)	−0.0151 (18)
C9	0.048 (2)	0.046 (2)	0.065 (3)	−0.0123 (17)	−0.0116 (19)	−0.0160 (19)
C10	0.045 (2)	0.044 (2)	0.053 (2)	−0.0143 (16)	−0.0103 (16)	−0.0086 (16)
C11	0.046 (2)	0.046 (2)	0.050 (2)	−0.0136 (17)	−0.0099 (16)	−0.0100 (16)
C12	0.0430 (19)	0.044 (2)	0.053 (2)	−0.0103 (16)	−0.0119 (16)	−0.0113 (17)
C13	0.043 (2)	0.047 (2)	0.060 (2)	−0.0101 (17)	−0.0133 (17)	−0.0124 (18)
C14	0.043 (2)	0.053 (2)	0.057 (2)	−0.0130 (17)	−0.0131 (17)	−0.0151 (18)
C15	0.0389 (18)	0.047 (2)	0.051 (2)	−0.0123 (16)	−0.0090 (15)	−0.0110 (16)
C16	0.0419 (19)	0.046 (2)	0.055 (2)	−0.0155 (16)	−0.0089 (16)	−0.0098 (17)
C17	0.0424 (19)	0.046 (2)	0.052 (2)	−0.0133 (16)	−0.0082 (16)	−0.0163 (17)
C18	0.045 (2)	0.049 (2)	0.068 (3)	−0.0155 (17)	−0.0087 (18)	−0.0149 (19)
C19	0.048 (2)	0.043 (2)	0.071 (3)	−0.0125 (17)	−0.0098 (19)	−0.0156 (19)
C20	0.045 (2)	0.043 (2)	0.054 (2)	−0.0123 (16)	−0.0052 (16)	−0.0137 (16)
C21	0.040 (2)	0.049 (2)	0.078 (3)	−0.0121 (17)	−0.0098 (19)	−0.017 (2)
C22	0.065 (7)	0.040 (5)	0.069 (6)	−0.013 (4)	−0.001 (5)	−0.009 (4)
C23	0.072 (9)	0.058 (7)	0.079 (7)	−0.003 (6)	−0.024 (6)	−0.014 (6)
C24	0.054 (10)	0.035 (5)	0.078 (9)	−0.018 (5)	−0.011 (7)	−0.008 (6)
C25	0.088 (9)	0.049 (6)	0.085 (8)	−0.004 (5)	−0.033 (7)	−0.033 (5)
C26	0.083 (9)	0.057 (7)	0.086 (8)	−0.007 (5)	−0.038 (6)	−0.034 (6)
C22'	0.059 (8)	0.041 (7)	0.122 (13)	−0.020 (6)	0.021 (8)	−0.005 (7)
C23'	0.060 (9)	0.049 (8)	0.114 (18)	−0.002 (7)	−0.002 (10)	0.001 (9)
C24'	0.032 (6)	0.044 (10)	0.093 (14)	−0.013 (6)	−0.006 (9)	−0.015 (9)
C25'	0.068 (9)	0.077 (11)	0.123 (14)	−0.008 (7)	−0.022 (9)	−0.057 (10)
C26'	0.070 (9)	0.066 (10)	0.089 (10)	0.007 (7)	−0.037 (8)	−0.041 (8)
C27	0.0413 (19)	0.050 (2)	0.054 (2)	−0.0143 (16)	−0.0057 (16)	−0.0157 (17)
C28	0.056 (2)	0.055 (2)	0.065 (3)	−0.022 (2)	−0.013 (2)	−0.013 (2)
C29	0.065 (3)	0.065 (3)	0.079 (3)	−0.032 (2)	−0.003 (2)	−0.023 (2)
C30	0.048 (2)	0.073 (3)	0.090 (4)	−0.024 (2)	−0.007 (2)	−0.033 (3)
C31	0.051 (2)	0.064 (3)	0.078 (3)	−0.009 (2)	−0.020 (2)	−0.028 (2)
C32	0.045 (2)	0.054 (2)	0.064 (3)	−0.0136 (18)	−0.0110 (18)	−0.017 (2)
C33	0.0425 (19)	0.047 (2)	0.053 (2)	−0.0088 (16)	−0.0129 (16)	−0.0144 (17)
C34	0.047 (2)	0.056 (2)	0.059 (2)	−0.0151 (19)	−0.0067 (18)	−0.0150 (19)
C35	0.047 (2)	0.069 (3)	0.072 (3)	−0.009 (2)	−0.009 (2)	−0.027 (2)
C36	0.058 (3)	0.056 (3)	0.075 (3)	−0.002 (2)	−0.016 (2)	−0.026 (2)
C37	0.072 (3)	0.045 (2)	0.068 (3)	−0.011 (2)	−0.021 (2)	−0.013 (2)
C38	0.056 (2)	0.046 (2)	0.053 (2)	−0.0129 (18)	−0.0086 (18)	−0.0117 (17)
C39	0.045 (2)	0.045 (2)	0.066 (3)	−0.0146 (17)	−0.0162 (18)	−0.0076 (18)
C40	0.052 (2)	0.050 (2)	0.069 (3)	−0.0177 (19)	−0.017 (2)	−0.012 (2)
C41	0.060 (3)	0.050 (2)	0.099 (4)	−0.016 (2)	−0.031 (3)	−0.017 (2)
C42	0.055 (3)	0.048 (2)	0.109 (4)	−0.018 (2)	−0.027 (3)	−0.009 (3)
C43	0.040 (2)	0.061 (3)	0.092 (4)	−0.016 (2)	−0.011 (2)	−0.010 (3)
C44	0.043 (2)	0.054 (2)	0.072 (3)	−0.0133 (18)	−0.0118 (19)	−0.010 (2)
Fe2	0.0415 (3)	0.0400 (3)	0.0470 (3)	−0.0110 (2)	−0.0083 (2)	−0.0113 (2)
N51	0.0442 (17)	0.0418 (17)	0.0522 (18)	−0.0120 (13)	−0.0107 (14)	−0.0112 (14)
N52	0.0434 (17)	0.0402 (17)	0.0537 (18)	−0.0081 (13)	−0.0094 (14)	−0.0128 (14)
N53	0.0430 (16)	0.0405 (16)	0.0513 (17)	−0.0103 (13)	−0.0085 (13)	−0.0135 (13)
N54	0.0447 (17)	0.0420 (17)	0.0517 (18)	−0.0118 (14)	−0.0066 (14)	−0.0127 (14)
C51	0.048 (2)	0.044 (2)	0.053 (2)	−0.0151 (17)	−0.0072 (17)	−0.0126 (17)
C52	0.046 (2)	0.043 (2)	0.055 (2)	−0.0117 (16)	−0.0063 (17)	−0.0149 (17)
C53	0.054 (2)	0.044 (2)	0.069 (3)	−0.0117 (18)	−0.008 (2)	−0.0197 (19)
C54	0.048 (2)	0.044 (2)	0.079 (3)	−0.0064 (18)	−0.013 (2)	−0.020 (2)
C55	0.044 (2)	0.0409 (19)	0.055 (2)	−0.0064 (16)	−0.0122 (17)	−0.0111 (16)
C56	0.045 (2)	0.042 (2)	0.054 (2)	−0.0068 (16)	−0.0108 (17)	−0.0121 (17)
C57	0.044 (2)	0.042 (2)	0.056 (2)	−0.0096 (16)	−0.0117 (17)	−0.0114 (17)
C58	0.046 (2)	0.052 (2)	0.067 (3)	−0.0111 (18)	−0.0182 (19)	−0.017 (2)
C59	0.048 (2)	0.047 (2)	0.067 (3)	−0.0108 (17)	−0.0152 (19)	−0.0172 (19)
C60	0.048 (2)	0.0411 (19)	0.055 (2)	−0.0115 (16)	−0.0121 (17)	−0.0129 (16)
C61	0.045 (2)	0.045 (2)	0.052 (2)	−0.0121 (16)	−0.0095 (16)	−0.0150 (17)
C62	0.047 (2)	0.0420 (19)	0.053 (2)	−0.0146 (16)	−0.0119 (16)	−0.0121 (16)
C63	0.050 (2)	0.040 (2)	0.065 (3)	−0.0111 (17)	−0.0121 (19)	−0.0128 (18)
C64	0.043 (2)	0.045 (2)	0.069 (3)	−0.0081 (17)	−0.0130 (18)	−0.0157 (19)
C65	0.043 (2)	0.045 (2)	0.053 (2)	−0.0070 (16)	−0.0104 (16)	−0.0142 (17)
C66	0.044 (2)	0.046 (2)	0.052 (2)	−0.0115 (17)	−0.0095 (16)	−0.0134 (17)
C67	0.044 (2)	0.045 (2)	0.054 (2)	−0.0101 (16)	−0.0059 (16)	−0.0137 (17)
C68	0.044 (2)	0.048 (2)	0.072 (3)	−0.0116 (17)	−0.0057 (19)	−0.019 (2)
C69	0.046 (2)	0.048 (2)	0.076 (3)	−0.0191 (18)	−0.0074 (19)	−0.017 (2)
C70	0.043 (2)	0.0414 (19)	0.057 (2)	−0.0135 (16)	−0.0060 (16)	−0.0136 (16)
C71	0.046 (2)	0.0394 (19)	0.057 (2)	−0.0128 (16)	−0.0069 (17)	−0.0118 (16)
C72	0.057 (2)	0.047 (2)	0.055 (2)	−0.0181 (19)	−0.0052 (18)	−0.0125 (18)
C73	0.065 (3)	0.045 (2)	0.069 (3)	−0.022 (2)	−0.003 (2)	−0.014 (2)
C74	0.058 (3)	0.048 (2)	0.085 (3)	−0.020 (2)	−0.011 (2)	−0.020 (2)
C75	0.067 (3)	0.058 (3)	0.074 (3)	−0.019 (2)	−0.023 (2)	−0.019 (2)
C76	0.061 (3)	0.047 (2)	0.065 (3)	−0.020 (2)	−0.017 (2)	−0.0085 (19)
C77	0.049 (2)	0.048 (2)	0.071 (3)	−0.0086 (18)	−0.017 (2)	−0.019 (2)
C78	0.060 (3)	0.110 (5)	0.073 (3)	0.003 (3)	−0.010 (3)	−0.024 (3)
C79	0.052 (3)	0.142 (7)	0.102 (5)	0.010 (4)	−0.002 (3)	−0.047 (5)
C80	0.059 (3)	0.073 (4)	0.134 (6)	0.010 (3)	−0.028 (4)	−0.030 (4)
C81	0.057 (3)	0.084 (4)	0.146 (7)	−0.003 (3)	−0.027 (4)	0.028 (4)
C82	0.051 (3)	0.080 (4)	0.108 (5)	−0.005 (3)	−0.015 (3)	0.020 (3)
C83	0.045 (2)	0.044 (2)	0.054 (2)	−0.0108 (16)	−0.0116 (17)	−0.0153 (17)
C84	0.053 (2)	0.047 (2)	0.053 (2)	−0.0129 (18)	−0.0118 (18)	−0.0126 (17)
C85	0.062 (3)	0.049 (2)	0.065 (3)	−0.014 (2)	−0.018 (2)	−0.019 (2)
C86	0.054 (2)	0.050 (2)	0.084 (3)	−0.0174 (19)	−0.018 (2)	−0.020 (2)
C87	0.047 (2)	0.055 (2)	0.080 (3)	−0.0195 (19)	−0.008 (2)	−0.018 (2)
C88	0.046 (2)	0.052 (2)	0.062 (2)	−0.0142 (18)	−0.0060 (18)	−0.0202 (19)
C89	0.0382 (19)	0.044 (2)	0.068 (3)	−0.0117 (16)	−0.0070 (17)	−0.0141 (18)
C90	0.049 (2)	0.052 (2)	0.070 (3)	−0.0145 (19)	−0.013 (2)	−0.015 (2)
C91	0.045 (2)	0.059 (3)	0.096 (4)	−0.010 (2)	−0.021 (2)	−0.011 (3)
C92	0.043 (2)	0.062 (3)	0.107 (4)	−0.004 (2)	−0.009 (3)	−0.024 (3)
C93	0.053 (3)	0.061 (3)	0.095 (4)	−0.008 (2)	−0.006 (2)	−0.033 (3)
C94	0.045 (2)	0.056 (2)	0.075 (3)	−0.0114 (19)	−0.007 (2)	−0.026 (2)

Geometric parameters (Å, º) top

Fe1—O1	1.766 (3)	C41—H41	0.9500
Fe1—N3	2.069 (3)	C42—C43	1.374 (8)
Fe1—N2	2.078 (3)	C42—H42	0.9500
Fe1—N1	2.079 (3)	C43—C44	1.402 (6)
Fe1—N4	2.084 (3)	C43—H43	0.9500
O1—Fe2	1.757 (3)	C44—H44	0.9500
N1—C5	1.370 (5)	Fe2—N51	2.078 (3)
N1—C2	1.372 (5)	Fe2—N53	2.080 (3)
N2—C10	1.370 (5)	Fe2—N54	2.084 (3)
N2—C7	1.391 (5)	Fe2—N52	2.091 (3)
N3—C15	1.376 (5)	N51—C55	1.382 (5)
N3—C12	1.386 (5)	N51—C52	1.384 (5)
N4—C20	1.370 (5)	N52—C60	1.371 (5)
N4—C17	1.384 (5)	N52—C57	1.374 (5)
C1—C2	1.393 (6)	N53—C65	1.373 (5)
C1—C20	1.403 (6)	N53—C62	1.379 (5)
C1—C21	1.485 (6)	N54—C70	1.380 (5)
C2—C3	1.433 (6)	N54—C67	1.381 (5)
C3—C4	1.354 (6)	C51—C70	1.393 (6)
C3—H3	0.9500	C51—C52	1.407 (6)
C4—C5	1.434 (6)	C51—C71	1.494 (5)
C4—H4	0.9500	C52—C53	1.428 (6)
C5—C6	1.397 (6)	C53—C54	1.355 (6)
C6—C7	1.396 (6)	C53—H53	0.9500
C6—C27	1.497 (5)	C54—C55	1.432 (6)
C7—C8	1.429 (6)	C54—H54	0.9500
C8—C9	1.348 (6)	C55—C56	1.398 (6)
C8—H8	0.9500	C56—C57	1.399 (6)
C9—C10	1.445 (6)	C56—C77	1.494 (6)
C9—H9	0.9500	C57—C58	1.440 (6)
C10—C11	1.405 (6)	C58—C59	1.347 (6)
C11—C12	1.395 (6)	C58—H58	0.9500
C11—C33	1.485 (6)	C59—C60	1.436 (6)
C12—C13	1.437 (6)	C59—H59	0.9500
C13—C14	1.352 (6)	C60—C61	1.396 (6)
C13—H13	0.9500	C61—C62	1.402 (6)
C14—C15	1.435 (5)	C61—C83	1.491 (6)
C14—H14	0.9500	C62—C63	1.440 (6)
C15—C16	1.405 (6)	C63—C64	1.359 (6)
C16—C17	1.394 (6)	C63—H63	0.9500
C16—C39	1.496 (5)	C64—C65	1.442 (6)
C17—C18	1.437 (6)	C64—H64	0.9500
C18—C19	1.364 (6)	C65—C66	1.404 (6)
C18—H18	0.9500	C66—C67	1.401 (6)
C19—C20	1.435 (6)	C66—C89	1.491 (5)
C19—H19	0.9500	C67—C68	1.433 (6)
C21—C22'	1.337 (14)	C68—C69	1.351 (6)
C21—C26	1.357 (13)	C68—H68	0.9500
C21—C22	1.415 (11)	C69—C70	1.436 (6)
C21—C26'	1.441 (15)	C69—H69	0.9500
C22—C23	1.400 (14)	C71—C76	1.377 (6)
C22—H22	0.9500	C71—C72	1.393 (6)
C23—C24	1.389 (15)	C72—C73	1.400 (6)
C23—H23	0.9500	C72—H72	0.9500
C24—C25	1.369 (15)	C73—C74	1.368 (7)
C24—H24	0.9500	C73—H73	0.9500
C25—C26	1.387 (14)	C74—C75	1.385 (7)
C25—H25	0.9500	C74—H74	0.9500
C26—H26	0.9500	C75—C76	1.392 (6)
C22'—C23'	1.386 (16)	C75—H75	0.9500
C22'—H22'	0.9500	C76—H76	0.9500
C23'—C24'	1.394 (17)	C77—C82	1.342 (7)
C23'—H23'	0.9500	C77—C78	1.388 (8)
C24'—C25'	1.370 (16)	C78—C79	1.392 (8)
C24'—H24'	0.9500	C78—H78	0.9500
C25'—C26'	1.403 (15)	C79—C80	1.383 (10)
C25'—H25'	0.9500	C79—H79	0.9500
C26'—H26'	0.9500	C80—C81	1.329 (10)
C27—C32	1.402 (6)	C80—H80	0.9500
C27—C28	1.402 (6)	C81—C82	1.390 (8)
C28—C29	1.391 (6)	C81—H81	0.9500
C28—H28	0.9500	C82—H82	0.9500
C29—C30	1.383 (8)	C83—C88	1.394 (6)
C29—H29	0.9500	C83—C84	1.397 (6)
C30—C31	1.365 (7)	C84—C85	1.385 (6)
C30—H30	0.9500	C84—H84	0.9500
C31—C32	1.388 (6)	C85—C86	1.388 (7)
C31—H31	0.9500	C85—H85	0.9500
C32—H32	0.9500	C86—C87	1.380 (7)
C33—C34	1.389 (6)	C86—H86	0.9500
C33—C38	1.398 (6)	C87—C88	1.382 (6)
C34—C35	1.385 (6)	C87—H87	0.9500
C34—H34	0.9500	C88—H88	0.9500
C35—C36	1.378 (7)	C89—C90	1.388 (6)
C35—H35	0.9500	C89—C94	1.395 (6)
C36—C37	1.387 (7)	C90—C91	1.380 (6)
C36—H36	0.9500	C90—H90	0.9500
C37—C38	1.395 (6)	C91—C92	1.376 (8)
C37—H37	0.9500	C91—H91	0.9500
C38—H38	0.9500	C92—C93	1.383 (8)
C39—C44	1.389 (6)	C92—H92	0.9500
C39—C40	1.397 (6)	C93—C94	1.391 (6)
C40—C41	1.387 (6)	C93—H93	0.9500
C40—H40	0.9500	C94—H94	0.9500
C41—C42	1.371 (8)

O1—Fe1—N3	103.31 (13)	C41—C42—C43	120.1 (5)
O1—Fe1—N2	102.11 (13)	C41—C42—H42	119.9
N3—Fe1—N2	87.38 (13)	C43—C42—H42	119.9
O1—Fe1—N1	103.37 (13)	C42—C43—C44	120.4 (5)
N3—Fe1—N1	153.32 (14)	C42—C43—H43	119.8
N2—Fe1—N1	87.14 (13)	C44—C43—H43	119.8
O1—Fe1—N4	102.12 (13)	C39—C44—C43	119.7 (5)
N3—Fe1—N4	87.27 (13)	C39—C44—H44	120.2
N2—Fe1—N4	155.77 (13)	C43—C44—H44	120.2
N1—Fe1—N4	87.10 (13)	O1—Fe2—N51	103.46 (13)
Fe2—O1—Fe1	177.71 (18)	O1—Fe2—N53	104.50 (13)
C5—N1—C2	106.6 (3)	N51—Fe2—N53	152.04 (13)
C5—N1—Fe1	126.6 (3)	O1—Fe2—N54	103.78 (13)
C2—N1—Fe1	125.4 (3)	N51—Fe2—N54	86.63 (13)
C10—N2—C7	106.2 (3)	N53—Fe2—N54	86.85 (13)
C10—N2—Fe1	123.3 (3)	O1—Fe2—N52	103.63 (13)
C7—N2—Fe1	125.1 (3)	N51—Fe2—N52	86.99 (13)
C15—N3—C12	106.1 (3)	N53—Fe2—N52	86.40 (13)
C15—N3—Fe1	127.4 (3)	N54—Fe2—N52	152.59 (13)
C12—N3—Fe1	125.6 (3)	C55—N51—C52	105.7 (3)
C20—N4—C17	106.8 (3)	C55—N51—Fe2	126.5 (3)
C20—N4—Fe1	124.3 (3)	C52—N51—Fe2	124.8 (3)
C17—N4—Fe1	125.4 (3)	C60—N52—C57	106.7 (3)
C2—C1—C20	124.0 (4)	C60—N52—Fe2	126.3 (3)
C2—C1—C21	116.8 (4)	C57—N52—Fe2	126.2 (3)
C20—C1—C21	119.2 (4)	C65—N53—C62	106.1 (3)
N1—C2—C1	126.6 (4)	C65—N53—Fe2	126.3 (3)
N1—C2—C3	109.5 (4)	C62—N53—Fe2	124.7 (3)
C1—C2—C3	123.9 (4)	C70—N54—C67	106.0 (3)
C4—C3—C2	107.2 (4)	C70—N54—Fe2	125.3 (3)
C4—C3—H3	126.4	C67—N54—Fe2	127.4 (3)
C2—C3—H3	126.4	C70—C51—C52	124.2 (4)
C3—C4—C5	107.0 (4)	C70—C51—C71	117.5 (4)
C3—C4—H4	126.5	C52—C51—C71	118.2 (4)
C5—C4—H4	126.5	N51—C52—C51	125.6 (4)
N1—C5—C6	126.0 (4)	N51—C52—C53	109.8 (4)
N1—C5—C4	109.6 (4)	C51—C52—C53	124.6 (4)
C6—C5—C4	124.3 (4)	C54—C53—C52	107.6 (4)
C7—C6—C5	124.9 (4)	C54—C53—H53	126.2
C7—C6—C27	117.9 (4)	C52—C53—H53	126.2
C5—C6—C27	117.2 (4)	C53—C54—C55	106.9 (4)
N2—C7—C6	125.0 (4)	C53—C54—H54	126.5
N2—C7—C8	109.3 (4)	C55—C54—H54	126.5
C6—C7—C8	125.6 (4)	N51—C55—C56	125.2 (4)
C9—C8—C7	107.9 (4)	N51—C55—C54	110.0 (4)
C9—C8—H8	126.1	C56—C55—C54	124.8 (4)
C7—C8—H8	126.1	C55—C56—C57	124.8 (4)
C8—C9—C10	106.9 (4)	C55—C56—C77	118.0 (4)
C8—C9—H9	126.6	C57—C56—C77	117.2 (4)
C10—C9—H9	126.6	N52—C57—C56	126.2 (4)
N2—C10—C11	125.5 (4)	N52—C57—C58	109.4 (4)
N2—C10—C9	109.8 (3)	C56—C57—C58	124.3 (4)
C11—C10—C9	124.7 (4)	C59—C58—C57	107.0 (4)
C12—C11—C10	124.4 (4)	C59—C58—H58	126.5
C12—C11—C33	117.1 (4)	C57—C58—H58	126.5
C10—C11—C33	118.4 (4)	C58—C59—C60	107.6 (4)
N3—C12—C11	125.4 (4)	C58—C59—H59	126.2
N3—C12—C13	109.4 (4)	C60—C59—H59	126.2
C11—C12—C13	125.2 (4)	N52—C60—C61	125.8 (4)
C14—C13—C12	107.3 (4)	N52—C60—C59	109.3 (3)
C14—C13—H13	126.3	C61—C60—C59	124.9 (4)
C12—C13—H13	126.3	C60—C61—C62	124.3 (4)
C13—C14—C15	107.3 (4)	C60—C61—C83	117.8 (4)
C13—C14—H14	126.3	C62—C61—C83	117.9 (4)
C15—C14—H14	126.3	N53—C62—C61	125.5 (4)
N3—C15—C16	125.3 (4)	N53—C62—C63	110.0 (3)
N3—C15—C14	109.8 (3)	C61—C62—C63	124.3 (4)
C16—C15—C14	124.9 (4)	C64—C63—C62	106.8 (4)
C17—C16—C15	125.0 (4)	C64—C63—H63	126.6
C17—C16—C39	117.3 (4)	C62—C63—H63	126.6
C15—C16—C39	117.7 (4)	C63—C64—C65	107.1 (4)
N4—C17—C16	125.3 (4)	C63—C64—H64	126.4
N4—C17—C18	109.2 (3)	C65—C64—H64	126.4
C16—C17—C18	125.5 (4)	N53—C65—C66	126.0 (4)
C19—C18—C17	107.1 (4)	N53—C65—C64	109.9 (4)
C19—C18—H18	126.4	C66—C65—C64	124.1 (4)
C17—C18—H18	126.4	C67—C66—C65	124.4 (4)
C18—C19—C20	107.2 (4)	C67—C66—C89	118.3 (4)
C18—C19—H19	126.4	C65—C66—C89	117.4 (4)
C20—C19—H19	126.4	N54—C67—C66	125.3 (4)
N4—C20—C1	126.0 (4)	N54—C67—C68	110.0 (4)
N4—C20—C19	109.7 (4)	C66—C67—C68	124.6 (4)
C1—C20—C19	124.3 (4)	C69—C68—C67	106.8 (4)
C26—C21—C22	116.4 (9)	C69—C68—H68	126.6
C22'—C21—C26'	119.0 (10)	C67—C68—H68	126.6
C22'—C21—C1	124.5 (8)	C68—C69—C70	107.8 (4)
C26—C21—C1	126.1 (7)	C68—C69—H69	126.1
C22—C21—C1	117.5 (6)	C70—C69—H69	126.1
C26'—C21—C1	116.5 (8)	N54—C70—C51	125.9 (4)
C23—C22—C21	122.0 (11)	N54—C70—C69	109.3 (3)
C23—C22—H22	119.0	C51—C70—C69	124.7 (4)
C21—C22—H22	119.0	C76—C71—C72	118.9 (4)
C24—C23—C22	119.5 (15)	C76—C71—C51	119.2 (4)
C24—C23—H23	120.3	C72—C71—C51	121.8 (4)
C22—C23—H23	120.3	C71—C72—C73	119.7 (4)
C25—C24—C23	117.4 (16)	C71—C72—H72	120.1
C25—C24—H24	121.3	C73—C72—H72	120.1
C23—C24—H24	121.3	C74—C73—C72	120.3 (4)
C24—C25—C26	122.6 (13)	C74—C73—H73	119.9
C24—C25—H25	118.7	C72—C73—H73	119.9
C26—C25—H25	118.7	C73—C74—C75	120.8 (4)
C21—C26—C25	121.6 (12)	C73—C74—H74	119.6
C21—C26—H26	119.2	C75—C74—H74	119.6
C25—C26—H26	119.2	C74—C75—C76	118.7 (5)
C21—C22'—C23'	121.7 (15)	C74—C75—H75	120.7
C21—C22'—H22'	119.1	C76—C75—H75	120.7
C23'—C22'—H22'	119.1	C71—C76—C75	121.7 (4)
C22'—C23'—C24'	118.6 (19)	C71—C76—H76	119.2
C22'—C23'—H23'	120.7	C75—C76—H76	119.2
C24'—C23'—H23'	120.7	C82—C77—C78	117.3 (5)
C25'—C24'—C23'	122 (2)	C82—C77—C56	121.6 (5)
C25'—C24'—H24'	119.0	C78—C77—C56	121.2 (5)
C23'—C24'—H24'	119.0	C77—C78—C79	120.5 (6)
C24'—C25'—C26'	117.7 (18)	C77—C78—H78	119.7
C24'—C25'—H25'	121.1	C79—C78—H78	119.7
C26'—C25'—H25'	121.1	C80—C79—C78	120.1 (6)
C25'—C26'—C21	119.9 (15)	C80—C79—H79	120.0
C25'—C26'—H26'	120.1	C78—C79—H79	120.0
C21—C26'—H26'	120.1	C81—C80—C79	118.9 (6)
C32—C27—C28	118.2 (4)	C81—C80—H80	120.6
C32—C27—C6	120.4 (4)	C79—C80—H80	120.6
C28—C27—C6	121.4 (4)	C80—C81—C82	120.8 (6)
C29—C28—C27	119.9 (4)	C80—C81—H81	119.6
C29—C28—H28	120.0	C82—C81—H81	119.6
C27—C28—H28	120.0	C77—C82—C81	122.4 (6)
C30—C29—C28	120.9 (5)	C77—C82—H82	118.8
C30—C29—H29	119.6	C81—C82—H82	118.8
C28—C29—H29	119.6	C88—C83—C84	118.5 (4)
C31—C30—C29	119.6 (4)	C88—C83—C61	120.3 (4)
C31—C30—H30	120.2	C84—C83—C61	121.3 (4)
C29—C30—H30	120.2	C85—C84—C83	120.4 (4)
C30—C31—C32	120.8 (5)	C85—C84—H84	119.8
C30—C31—H31	119.6	C83—C84—H84	119.8
C32—C31—H31	119.6	C84—C85—C86	120.1 (4)
C31—C32—C27	120.5 (4)	C84—C85—H85	119.9
C31—C32—H32	119.7	C86—C85—H85	119.9
C27—C32—H32	119.7	C87—C86—C85	120.1 (4)
C34—C33—C38	118.0 (4)	C87—C86—H86	120.0
C34—C33—C11	119.9 (4)	C85—C86—H86	120.0
C38—C33—C11	122.1 (4)	C86—C87—C88	119.8 (4)
C35—C34—C33	121.7 (4)	C86—C87—H87	120.1
C35—C34—H34	119.2	C88—C87—H87	120.1
C33—C34—H34	119.2	C87—C88—C83	121.1 (4)
C36—C35—C34	119.7 (5)	C87—C88—H88	119.5
C36—C35—H35	120.2	C83—C88—H88	119.5
C34—C35—H35	120.2	C90—C89—C94	118.5 (4)
C35—C36—C37	120.2 (4)	C90—C89—C66	122.6 (4)
C35—C36—H36	119.9	C94—C89—C66	118.9 (4)
C37—C36—H36	119.9	C91—C90—C89	120.8 (5)
C36—C37—C38	119.8 (4)	C91—C90—H90	119.6
C36—C37—H37	120.1	C89—C90—H90	119.6
C38—C37—H37	120.1	C92—C91—C90	120.5 (5)
C37—C38—C33	120.7 (4)	C92—C91—H91	119.8
C37—C38—H38	119.7	C90—C91—H91	119.8
C33—C38—H38	119.7	C91—C92—C93	119.8 (5)
C44—C39—C40	119.0 (4)	C91—C92—H92	120.1
C44—C39—C16	120.3 (4)	C93—C92—H92	120.1
C40—C39—C16	120.7 (4)	C92—C93—C94	119.9 (5)
C41—C40—C39	120.4 (5)	C92—C93—H93	120.1
C41—C40—H40	119.8	C94—C93—H93	120.1
C39—C40—H40	119.8	C93—C94—C89	120.6 (5)
C42—C41—C40	120.4 (5)	C93—C94—H94	119.7
C42—C41—H41	119.8	C89—C94—H94	119.7
C40—C41—H41	119.8

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Crystal structure of a polymorph of μ-oxido-bis­[(5,10,15,20-tetra­phenyl­porphyrinato)iron(III)]

Supporting information

Key indicators

checkCIF/PLATON results

Crystal structure of a polymorph of μ-oxido-bis[(5,10,15,20-tetraphenylporphyrinato)iron(III)]