Crystal structure of bis­(1-ethyl-1H-imidazole-κN3)(meso-tetra­mesitylporphyrinato-κ4N,N′,N′′,N′′′)iron(III) perchlorate chloro­benzene sesquisolvate

Zhan, N.; Wang, H.; Li, J.

doi:10.1107/S2414314619007223

Crystal structure of bis(1-ethyl-1H-imidazole-κN³)(meso-tetramesitylporphyrinato-κ⁴N,N′,N′′,N′′′)iron(III) perchlorate chlorobenzene sesquisolvate

In the complex cation of title compound, [Fe(C₅₆H₅₂N₄)(C₅H₈N₂)₂]ClO₄·1.5C₆H₅Cl, the iron^III atom is coordinated in a distorted octahedral manner by four pyrrole N atoms of the porphyrin ring system in the equatorial plane, and by two N atoms of the 1-ethylimidazole ligands in the axial sites. A disordered perchlorate anion and one and a half chlorobenzene solvent molecules are also present. The cationic complex exhibits a highly ruffled porphyrin core. The average Fe—N_p (N_p is a porphyrin N atom) bond length is 1.988 (5), and the axial Fe—N_Im (N_Im is an imidazole N atom) bond lengths are 1.962 (3) and 1.976 (3) Å. The two 1-ethylimidazole ligands are inclined to each other by a dihedral angle of 68.62 (16)°. The dihedral angles between the 1-ethylimidazole planes and the planes of the closest Fe—N_p vector are 28.52 (18) and 43.57 (13)°. Intermolecular C—H

Cl interactions are observed.

Keywords: crystal structure; porphyrin derivative; C—H

Cl interaction; 1-ethylimidazole; iron^III.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314619007223/wm4106sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2414314619007223/wm4106Isup2.hkl Contains datablock I

CCDC reference: 1916957

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.076
wR factor = 0.235
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -2.300
            Test value =     -1.950
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT098_ALERT_2_C Large Reported Min.  (Negative) Residual Density      -2.30 eA-3
PLAT220_ALERT_2_C Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.7 Ratio
PLAT480_ALERT_4_C Long H...A H-Bond Reported H(B4     ..CL1S     .       2.91 Ang.
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         29 Report
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          8 Note
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .         10 Check
PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S .      10.88 Check
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.49A   From Cl1            -2.28 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.35A   From Cl1            -2.10 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.54A   From Cl1            -2.04 eA-3

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C150 H151 Cl5 Fe2 N16 O8
            Atom count from _chemical_formula_moiety:C75 H75.5 Cl2.5 Fe1 N8 O4
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...          5 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.14 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      19.89 Why ?
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
PLAT231_ALERT_4_G Hirshfeld Test (Solvent)   Cl1      --C47      .        9.3 s.u.
PLAT231_ALERT_4_G Hirshfeld Test (Solvent)   C48      --C49      .        5.2 s.u.
PLAT300_ALERT_4_G Atom Site Occupancy of Cl1S       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C1S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C2S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C3S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C4S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C5S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C6S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H2S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H3S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H4S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H5S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H6S        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Cl2        Constrained at     0.6752 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O1         Constrained at     0.6752 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O2         Constrained at     0.6752 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O3         Constrained at     0.6752 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O4         Constrained at     0.6752 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Cl3        Constrained at     0.3248 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O1S        Constrained at     0.3248 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O2S        Constrained at     0.3248 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O3S        Constrained at     0.3248 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O4S        Constrained at     0.3248 Check
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  5  )       100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  4          3.38 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  5          1.62 Check
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C26 Check
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         28 Note
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C1S      --C2S             1.86 Ang.
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C1S      --C6S             1.90 Ang.
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C2S      --C4S             1.87 Ang.
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C4S      --C6S             1.84 Ang.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        304 Check
              C4S  -CL1S -C1S     3.565   1.555   1.555              8.10 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        306 Check
              C3S  -C1S  -C6S     3.565   1.555   1.555             30.20 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        310 Check
              C5S  -C1S  -C2S     3.565   1.555   1.555             29.60 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        312 Check
              C4S  -C1S  -CL1S    3.565   1.555   1.555             11.90 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        319 Check
              C1S  -C2S  -C4S     1.555   1.555   3.565             19.10 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        339 Check
              C1S  -C6S  -C4S     1.555   1.555   3.565             19.20 Deg.
PLAT794_ALERT_5_G Tentative Bond Valency for Fe1       (III)     .       3.83 Info
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         19 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         33 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...         16 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info

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

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

Computing details top

Data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: CrystalMaker (Palmer, 2014) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b) and enCIFer (Allen et al., 2004).

Bis(1-ethyl-1H-imidazole-κN³)(meso-tetramesitylporphyrinato-κ⁴N,N',N'',N''')iron(III) perchlorate chlorobenzene sesquisolvate top

Crystal data top

[Fe(C₅₆H₅₂N₄)(C₅H₈N₂)₂]ClO₄·1.5C₆H₅Cl	F(000) = 2728
M_r = 2594.81	D_x = 1.317 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 16.0479 (8) Å	Cell parameters from 9614 reflections
b = 21.0653 (11) Å	θ = 2.3–26.8°
c = 19.5828 (9) Å	µ = 0.39 mm⁻¹
β = 98.599 (2)°	T = 100 K
V = 6545.6 (6) Å³	Block, black
Z = 2	0.38 × 0.37 × 0.23 mm

Data collection top

Brucker D8 QUEST System diffractometer	11781 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.046
φ and ω scans	θ_max = 26.8°, θ_min = 1.4°
Absorption correction: multi-scan (SADABS; Bruker, 2013)	h = −20→20
T_min = 0.862, T_max = 0.914	k = −26→26
163914 measured reflections	l = −24→24
13956 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.076	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.235	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.1369P)² + 19.8909P] where P = (F_o² + 2F_c²)/3
13956 reflections	(Δ/σ)_max = 0.003
906 parameters	Δρ_max = 1.56 e Å⁻³
19 restraints	Δρ_min = −2.30 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. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Fe1	0.73934 (3)	0.22192 (2)	0.15982 (2)	0.01290 (14)
N1	0.68202 (16)	0.18692 (12)	0.07074 (12)	0.0164 (5)
N2	0.64998 (16)	0.18425 (12)	0.20782 (12)	0.0152 (5)
N3	0.79468 (15)	0.25918 (12)	0.24797 (12)	0.0149 (5)
N4	0.82832 (16)	0.25876 (12)	0.11139 (13)	0.0154 (5)
N5	0.80718 (16)	0.14445 (13)	0.18287 (13)	0.0185 (5)
N6	0.8393 (2)	0.04804 (16)	0.2185 (2)	0.0442 (9)
N7	0.67024 (16)	0.29861 (12)	0.14172 (13)	0.0162 (5)
N8	0.60495 (18)	0.37762 (13)	0.08369 (15)	0.0236 (6)
C1	0.8889 (2)	0.1423 (2)	0.2138 (2)	0.0387 (9)
H1	0.926295	0.177563	0.219145	0.046*
C(A1	0.7072 (2)	0.19237 (15)	0.00657 (15)	0.0193 (6)
C2	0.7786 (3)	0.08691 (19)	0.1883 (3)	0.0405 (10)
H2	0.722049	0.074259	0.172958	0.049*
C(A2	0.60352 (19)	0.15989 (14)	0.05862 (15)	0.0173 (6)
C3	0.9090 (3)	0.0830 (2)	0.2355 (2)	0.0393 (9)
H3	0.962041	0.068735	0.258411	0.047*
C(A3	0.57684 (19)	0.15543 (14)	0.17822 (15)	0.0162 (6)
C4	0.8305 (4)	−0.0177 (2)	0.2437 (3)	0.0559 (13)
H4A	0.813401	−0.016074	0.290206	0.067*
H4B	0.885885	−0.039238	0.247992	0.067*
C(A4	0.65051 (19)	0.18111 (15)	0.27821 (15)	0.0175 (6)
C5	0.7675 (4)	−0.0550 (2)	0.1968 (3)	0.0609 (14)
H5A	0.711093	−0.037476	0.197820	0.091*
H5B	0.768887	−0.099372	0.212127	0.091*
H5C	0.780785	−0.052895	0.149663	0.091*
C(A5	0.77460 (19)	0.24760 (15)	0.31294 (15)	0.0170 (6)
C6	0.6667 (2)	0.33518 (15)	0.08609 (16)	0.0201 (6)
H6	0.703362	0.331494	0.052455	0.024*
C(A6	0.86173 (19)	0.30066 (14)	0.25733 (15)	0.0163 (6)
C7	0.6068 (2)	0.31988 (15)	0.17641 (17)	0.0216 (6)
H7	0.593784	0.303138	0.218612	0.026*
C(A7	0.89334 (19)	0.29776 (15)	0.13927 (15)	0.0172 (6)
C8	0.5659 (2)	0.36879 (16)	0.14024 (19)	0.0256 (7)
H8	0.519362	0.392099	0.152022	0.031*
C(A8	0.83856 (19)	0.25021 (14)	0.04337 (15)	0.0171 (6)
C9	0.5775 (2)	0.42021 (19)	0.0247 (2)	0.0346 (9)
H9A	0.626380	0.431307	0.001619	0.042*
H9B	0.554500	0.459926	0.041449	0.042*
C(B1	0.6437 (2)	0.16685 (17)	−0.04556 (16)	0.0262 (7)
H(B1	0.646383	0.164413	−0.093625	0.031*
C10	0.5108 (3)	0.3879 (3)	−0.0262 (3)	0.0538 (13)
H10A	0.533342	0.348134	−0.041911	0.081*
H10B	0.494307	0.415861	−0.065934	0.081*
H10C	0.461448	0.378746	−0.003812	0.081*
C(B2	0.5796 (2)	0.14701 (16)	−0.01381 (16)	0.0236 (7)
H(B2	0.528497	0.128143	−0.035097	0.028*
C11	0.46654 (19)	0.11880 (15)	0.08355 (15)	0.0177 (6)
C(B3	0.5296 (2)	0.13442 (16)	0.23078 (16)	0.0199 (6)
H(B3	0.476061	0.114237	0.223653	0.024*
C12	0.4007 (2)	0.16062 (15)	0.05844 (15)	0.0190 (6)
C(B4	0.5759 (2)	0.14887 (16)	0.29242 (16)	0.0203 (6)
H(B4	0.561775	0.139496	0.336737	0.024*
C13	0.3204 (2)	0.13602 (17)	0.03628 (17)	0.0241 (7)
H13	0.275417	0.164203	0.020353	0.029*
C(B5	0.8297 (2)	0.28283 (16)	0.36358 (16)	0.0215 (7)
H(B5	0.829306	0.282662	0.412036	0.026*
C14	0.3048 (2)	0.07087 (18)	0.03706 (18)	0.0275 (7)
C(B6	0.8828 (2)	0.31653 (16)	0.32934 (16)	0.0217 (6)
H(B6	0.925583	0.345047	0.349140	0.026*
C15	0.3711 (2)	0.03044 (17)	0.06116 (17)	0.0250 (7)
H15	0.361084	−0.013995	0.061492	0.030*
C(B7	0.9465 (2)	0.31258 (16)	0.08802 (16)	0.0213 (6)
H(B7	0.995555	0.338455	0.094351	0.026*
C16	0.4519 (2)	0.05302 (16)	0.08486 (16)	0.0210 (6)
C(B8	0.9129 (2)	0.28246 (16)	0.02927 (16)	0.0203 (6)
H(B8	0.934478	0.282638	−0.013332	0.024*
C17	0.4159 (2)	0.23094 (15)	0.05315 (17)	0.0224 (6)
H17A	0.443825	0.239449	0.012883	0.034*
H17B	0.451883	0.245598	0.095061	0.034*
H17C	0.361924	0.253497	0.048081	0.034*
C(M1	0.55204 (19)	0.14549 (14)	0.10794 (15)	0.0166 (6)
C18	0.2171 (2)	0.0455 (2)	0.0135 (2)	0.0397 (9)
H18A	0.220709	0.006277	−0.012820	0.060*
H18B	0.184289	0.077108	−0.015851	0.060*
H18C	0.189511	0.036685	0.053851	0.060*
C(M2	0.7093 (2)	0.20893 (16)	0.32820 (15)	0.0185 (6)
C19	0.5221 (2)	0.00706 (16)	0.10905 (19)	0.0270 (7)
H19A	0.498508	−0.035486	0.112914	0.040*
H19B	0.551370	0.020511	0.154252	0.040*
H19C	0.561944	0.006253	0.075737	0.040*
C(M3	0.90830 (19)	0.32021 (15)	0.20681 (15)	0.0173 (6)
C20	0.7026 (2)	0.19671 (16)	0.40282 (15)	0.0198 (6)
C(M4	0.7813 (2)	0.22055 (15)	−0.00750 (16)	0.0193 (6)
C21	0.6547 (2)	0.23688 (18)	0.43862 (17)	0.0249 (7)
C22	0.6517 (2)	0.22390 (18)	0.50837 (18)	0.0278 (7)
H22	0.619297	0.250823	0.533120	0.033*
C23	0.6942 (2)	0.17333 (19)	0.54246 (16)	0.0267 (7)
C24	0.7413 (2)	0.13389 (18)	0.50592 (17)	0.0253 (7)
H24	0.771278	0.099191	0.528869	0.030*
C25	0.7454 (2)	0.14447 (17)	0.43595 (16)	0.0227 (7)
C26	0.6069 (3)	0.2918 (2)	0.4036 (2)	0.0376 (9)
H26A	0.646122	0.320796	0.385622	0.056*
H26B	0.577678	0.314332	0.436854	0.056*
H26C	0.565491	0.276189	0.365380	0.056*
C27	0.6882 (3)	0.1590 (2)	0.61708 (18)	0.0366 (9)
H27A	0.677748	0.198366	0.641007	0.055*
H27B	0.741240	0.140014	0.639212	0.055*
H27C	0.641852	0.129180	0.619475	0.055*
C28	0.7923 (2)	0.09910 (19)	0.39693 (19)	0.0305 (8)
H28A	0.816761	0.065276	0.427984	0.046*
H28B	0.837373	0.121748	0.378460	0.046*
H28C	0.753438	0.080544	0.358776	0.046*
C29	0.9796 (2)	0.36588 (16)	0.22490 (15)	0.0202 (6)
C30	1.0590 (2)	0.34443 (18)	0.25727 (16)	0.0250 (7)
C31	1.1250 (2)	0.3879 (2)	0.27061 (17)	0.0321 (9)
H31	1.178448	0.373795	0.292896	0.039*
C32	1.1145 (3)	0.4518 (2)	0.25198 (19)	0.0362 (9)
C33	1.0370 (3)	0.47137 (19)	0.2198 (2)	0.0350 (9)
H33	1.029629	0.514611	0.206468	0.042*
C34	0.9684 (2)	0.42991 (18)	0.20584 (18)	0.0275 (7)
C35	1.0735 (2)	0.2753 (2)	0.2745 (2)	0.0326 (8)
H35A	1.133518	0.268095	0.290705	0.049*
H35B	1.055606	0.249546	0.233255	0.049*
H35C	1.040729	0.263171	0.310919	0.049*
C36	1.1877 (3)	0.4975 (3)	0.2650 (2)	0.0522 (13)
H36A	1.203113	0.511302	0.220768	0.078*
H36B	1.235979	0.476262	0.292238	0.078*
H36C	1.171526	0.534422	0.290415	0.078*
C37	0.8857 (3)	0.4546 (2)	0.1681 (2)	0.0405 (9)
H37A	0.880365	0.499850	0.178040	0.061*
H37B	0.838991	0.431263	0.183514	0.061*
H37C	0.884006	0.448534	0.118298	0.061*
C38	0.7995 (2)	0.22252 (16)	−0.08044 (17)	0.0240 (7)
C39	0.8303 (3)	0.16967 (19)	−0.1103 (2)	0.0396 (10)
C40	0.8530 (3)	0.1745 (2)	−0.1763 (2)	0.0421 (10)
H40	0.873576	0.137811	−0.196597	0.050*
C41	0.8468 (3)	0.2295 (2)	−0.21241 (19)	0.0347 (9)
C42	0.8101 (2)	0.2812 (2)	−0.18399 (18)	0.0317 (8)
H42	0.801453	0.319361	−0.209874	0.038*
C43	0.7856 (2)	0.27848 (18)	−0.11871 (17)	0.0258 (7)
C44	0.8311 (4)	0.1070 (2)	−0.0761 (3)	0.0595 (14)
H44A	0.863163	0.109890	−0.029480	0.089*
H44B	0.857534	0.075608	−0.102955	0.089*
H44C	0.773144	0.093896	−0.073100	0.089*
C45	0.8757 (3)	0.2344 (3)	−0.2822 (2)	0.0465 (12)
H45A	0.933943	0.249909	−0.276369	0.070*
H45B	0.839166	0.264039	−0.311430	0.070*
H45C	0.872824	0.192486	−0.304110	0.070*
C46	0.7437 (3)	0.3350 (2)	−0.0915 (2)	0.0411 (10)
H46A	0.690908	0.321683	−0.076293	0.062*
H46B	0.731623	0.366891	−0.128095	0.062*
H46C	0.781223	0.353316	−0.052376	0.062*
Cl1	−0.02637 (10)	−0.05596 (8)	0.12432 (9)	0.0705 (4)
C47	0.0196 (3)	0.0185 (3)	0.1236 (3)	0.0636 (15)
C48	−0.0142 (4)	0.0591 (4)	0.0725 (4)	0.084 (2)
H48	−0.056871	0.046198	0.036221	0.101*
C49	0.0185 (5)	0.1220 (4)	0.0768 (4)	0.0809 (19)
H49	−0.006766	0.152869	0.044937	0.097*
C50	0.0864 (6)	0.1399 (4)	0.1261 (4)	0.087 (2)
H50	0.109362	0.181445	0.125585	0.104*
C51	0.1207 (5)	0.0954 (3)	0.1771 (4)	0.0720 (17)
H51	0.165819	0.106197	0.212364	0.086*
C52	0.0846 (3)	0.0346 (3)	0.1728 (3)	0.0548 (12)
H52	0.106669	0.003552	0.205701	0.066*
Cl1S	−0.07214 (17)	0.40934 (11)	−0.09293 (15)	0.0505 (6)	0.5
C1S	−0.0270 (7)	0.4654 (6)	−0.0374 (6)	0.037 (2)	0.5
C2S	−0.0744 (8)	0.5192 (6)	−0.0201 (7)	0.028 (3)	0.5
H2S	−0.132164	0.523418	−0.038961	0.034*	0.5
C3S	−0.0347 (9)	0.5658 (6)	0.0252 (7)	0.037 (3)	0.5
H3S	−0.066030	0.601838	0.035828	0.045*	0.5
C4S	0.0486 (8)	0.5603 (9)	0.0543 (7)	0.054 (4)	0.5
H4S	0.074754	0.592068	0.084668	0.065*	0.5
C5S	0.0936 (9)	0.5073 (8)	0.0384 (8)	0.051 (3)	0.5
H5S	0.151042	0.503111	0.058419	0.061*	0.5
C6S	0.0558 (8)	0.4591 (8)	−0.0070 (8)	0.042 (3)	0.5
H6S	0.087466	0.422812	−0.016307	0.051*	0.5
Cl2	0.3751 (3)	0.48593 (18)	0.13585 (15)	0.0230 (6)	0.6752
O1	0.2866 (4)	0.4991 (3)	0.1158 (4)	0.0592 (17)	0.6752
O2	0.4062 (3)	0.4660 (2)	0.0759 (2)	0.0390 (10)	0.6752
O3	0.3750 (8)	0.4349 (6)	0.1837 (8)	0.054 (3)	0.6752
O4	0.4132 (4)	0.5464 (3)	0.1611 (3)	0.0567 (14)	0.6752
Cl3	0.3864 (6)	0.4981 (4)	0.1516 (5)	0.0404 (19)	0.3248
O1S	0.4694 (6)	0.5043 (4)	0.1524 (7)	0.058 (3)	0.3248
O2S	0.3746 (14)	0.5443 (12)	0.2022 (13)	0.132 (8)	0.3248
O3S	0.3241 (12)	0.5193 (11)	0.1203 (15)	0.138 (8)	0.3248
O4S	0.3989 (18)	0.4455 (14)	0.1927 (17)	0.070 (8)	0.3248

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.0148 (2)	0.0158 (2)	0.0083 (2)	0.00082 (15)	0.00250 (15)	0.00107 (14)
N1	0.0203 (13)	0.0187 (12)	0.0109 (11)	−0.0006 (10)	0.0050 (9)	0.0000 (9)
N2	0.0175 (12)	0.0187 (12)	0.0092 (11)	0.0002 (9)	0.0018 (9)	0.0014 (9)
N3	0.0145 (12)	0.0205 (12)	0.0098 (11)	0.0007 (9)	0.0021 (9)	0.0016 (9)
N4	0.0164 (12)	0.0186 (12)	0.0112 (11)	0.0011 (10)	0.0017 (9)	0.0010 (9)
N5	0.0194 (13)	0.0211 (13)	0.0149 (12)	0.0020 (10)	0.0021 (10)	0.0015 (10)
N6	0.0354 (18)	0.0246 (16)	0.069 (3)	0.0046 (14)	−0.0045 (17)	0.0138 (16)
N7	0.0166 (12)	0.0201 (12)	0.0115 (11)	0.0009 (10)	0.0012 (9)	−0.0005 (9)
N8	0.0226 (14)	0.0212 (13)	0.0264 (14)	0.0039 (11)	0.0012 (11)	0.0049 (11)
C1	0.0226 (18)	0.032 (2)	0.059 (3)	0.0049 (15)	−0.0017 (17)	−0.0029 (18)
C(A1	0.0274 (16)	0.0218 (15)	0.0097 (13)	−0.0032 (12)	0.0060 (12)	−0.0028 (11)
C2	0.031 (2)	0.0239 (18)	0.061 (3)	0.0011 (15)	−0.0094 (19)	0.0074 (18)
C(A2	0.0204 (14)	0.0188 (14)	0.0125 (14)	−0.0020 (11)	0.0018 (11)	0.0006 (11)
C3	0.031 (2)	0.041 (2)	0.044 (2)	0.0129 (17)	−0.0012 (17)	0.0034 (18)
C(A3	0.0167 (14)	0.0176 (14)	0.0148 (14)	0.0008 (11)	0.0037 (11)	0.0016 (11)
C4	0.061 (3)	0.035 (2)	0.072 (3)	0.009 (2)	0.011 (3)	0.015 (2)
C(A4	0.0179 (14)	0.0239 (15)	0.0112 (13)	0.0002 (12)	0.0043 (11)	0.0030 (11)
C5	0.062 (3)	0.033 (2)	0.090 (4)	0.000 (2)	0.022 (3)	0.006 (2)
C(A5	0.0190 (14)	0.0224 (15)	0.0100 (13)	0.0008 (12)	0.0029 (11)	0.0013 (11)
C6	0.0214 (15)	0.0226 (15)	0.0164 (14)	0.0036 (12)	0.0033 (12)	0.0038 (12)
C(A6	0.0167 (14)	0.0193 (14)	0.0125 (13)	0.0003 (11)	0.0006 (11)	−0.0021 (11)
C7	0.0239 (16)	0.0220 (15)	0.0207 (15)	0.0038 (12)	0.0089 (12)	−0.0027 (12)
C(A7	0.0163 (14)	0.0215 (14)	0.0140 (14)	0.0008 (11)	0.0026 (11)	0.0044 (11)
C8	0.0254 (17)	0.0223 (16)	0.0302 (18)	0.0037 (13)	0.0080 (14)	−0.0024 (13)
C(A8	0.0192 (14)	0.0200 (15)	0.0126 (13)	0.0011 (11)	0.0046 (11)	0.0026 (11)
C9	0.0318 (19)	0.0320 (19)	0.040 (2)	0.0105 (15)	0.0038 (16)	0.0197 (16)
C(B1	0.0359 (19)	0.0311 (18)	0.0127 (14)	−0.0106 (15)	0.0072 (13)	−0.0056 (13)
C10	0.039 (2)	0.073 (3)	0.045 (3)	0.002 (2)	−0.008 (2)	0.029 (2)
C(B2	0.0289 (17)	0.0286 (17)	0.0133 (14)	−0.0089 (13)	0.0033 (12)	−0.0046 (12)
C11	0.0194 (14)	0.0239 (15)	0.0101 (13)	−0.0032 (12)	0.0027 (11)	−0.0016 (11)
C(B3	0.0174 (14)	0.0271 (16)	0.0150 (14)	−0.0037 (12)	0.0019 (11)	0.0022 (12)
C12	0.0225 (15)	0.0249 (16)	0.0098 (13)	−0.0012 (12)	0.0028 (11)	0.0004 (11)
C(B4	0.0199 (15)	0.0287 (16)	0.0125 (14)	−0.0032 (12)	0.0033 (11)	0.0029 (12)
C13	0.0203 (15)	0.0343 (18)	0.0174 (15)	−0.0002 (13)	0.0018 (12)	0.0026 (13)
C(B5	0.0199 (15)	0.0329 (17)	0.0116 (14)	−0.0037 (13)	0.0022 (12)	−0.0004 (12)
C14	0.0232 (17)	0.0372 (19)	0.0219 (16)	−0.0091 (14)	0.0029 (13)	−0.0003 (14)
C(B6	0.0208 (15)	0.0303 (17)	0.0138 (14)	−0.0063 (13)	0.0018 (12)	−0.0024 (12)
C15	0.0289 (17)	0.0242 (16)	0.0224 (16)	−0.0074 (13)	0.0055 (13)	−0.0009 (13)
C(B7	0.0179 (14)	0.0315 (17)	0.0152 (14)	−0.0017 (12)	0.0045 (12)	0.0034 (12)
C16	0.0247 (16)	0.0245 (16)	0.0144 (14)	−0.0039 (12)	0.0048 (12)	−0.0008 (12)
C(B8	0.0190 (15)	0.0288 (17)	0.0144 (14)	−0.0008 (12)	0.0061 (12)	0.0028 (12)
C17	0.0264 (16)	0.0243 (16)	0.0160 (14)	0.0007 (13)	0.0018 (12)	0.0021 (12)
C(M1	0.0199 (14)	0.0166 (14)	0.0135 (13)	−0.0013 (11)	0.0034 (11)	0.0006 (11)
C18	0.0269 (19)	0.046 (2)	0.043 (2)	−0.0137 (17)	−0.0033 (16)	0.0044 (19)
C(M2	0.0187 (14)	0.0280 (16)	0.0091 (13)	−0.0012 (12)	0.0030 (11)	0.0023 (11)
C19	0.0323 (18)	0.0207 (16)	0.0278 (17)	−0.0014 (13)	0.0045 (14)	−0.0017 (13)
C(M3	0.0165 (14)	0.0207 (14)	0.0141 (14)	0.0001 (11)	0.0001 (11)	0.0008 (11)
C20	0.0198 (15)	0.0301 (17)	0.0099 (13)	−0.0065 (13)	0.0031 (11)	0.0011 (12)
C(M4	0.0254 (16)	0.0223 (15)	0.0116 (14)	−0.0019 (12)	0.0073 (12)	−0.0009 (11)
C21	0.0254 (16)	0.0352 (18)	0.0150 (15)	−0.0051 (14)	0.0061 (12)	−0.0007 (13)
C22	0.0266 (17)	0.040 (2)	0.0185 (16)	−0.0066 (14)	0.0093 (13)	−0.0034 (14)
C23	0.0243 (16)	0.043 (2)	0.0122 (14)	−0.0139 (14)	0.0020 (12)	0.0007 (13)
C24	0.0197 (15)	0.0381 (19)	0.0170 (15)	−0.0080 (13)	−0.0010 (12)	0.0088 (13)
C25	0.0163 (14)	0.0375 (18)	0.0135 (14)	−0.0066 (13)	−0.0007 (11)	0.0037 (13)
C26	0.048 (2)	0.040 (2)	0.0275 (19)	0.0091 (18)	0.0164 (17)	0.0018 (16)
C27	0.036 (2)	0.062 (3)	0.0132 (16)	−0.0088 (18)	0.0054 (14)	0.0053 (16)
C28	0.0261 (17)	0.041 (2)	0.0236 (17)	0.0060 (15)	0.0009 (14)	0.0074 (15)
C29	0.0201 (15)	0.0291 (17)	0.0120 (13)	−0.0062 (12)	0.0038 (11)	−0.0009 (12)
C30	0.0194 (15)	0.044 (2)	0.0116 (14)	−0.0061 (14)	0.0032 (12)	−0.0034 (13)
C31	0.0209 (16)	0.062 (3)	0.0144 (15)	−0.0110 (16)	0.0056 (12)	−0.0083 (16)
C32	0.039 (2)	0.053 (2)	0.0203 (17)	−0.0248 (19)	0.0165 (15)	−0.0151 (16)
C33	0.047 (2)	0.0333 (19)	0.0280 (18)	−0.0164 (17)	0.0165 (17)	−0.0071 (15)
C34	0.0331 (18)	0.0299 (18)	0.0211 (16)	−0.0064 (14)	0.0091 (14)	−0.0031 (13)
C35	0.0210 (17)	0.047 (2)	0.0286 (19)	0.0036 (15)	−0.0005 (14)	0.0055 (16)
C36	0.048 (3)	0.074 (3)	0.039 (2)	−0.037 (2)	0.018 (2)	−0.021 (2)
C37	0.046 (2)	0.0275 (19)	0.048 (2)	0.0026 (17)	0.0080 (19)	0.0073 (17)
C38	0.0295 (17)	0.0300 (18)	0.0142 (15)	−0.0083 (13)	0.0088 (13)	−0.0049 (12)
C39	0.067 (3)	0.0282 (19)	0.029 (2)	−0.0063 (18)	0.0272 (19)	−0.0062 (15)
C40	0.064 (3)	0.036 (2)	0.032 (2)	−0.013 (2)	0.028 (2)	−0.0148 (17)
C41	0.038 (2)	0.051 (2)	0.0176 (17)	−0.0219 (18)	0.0124 (15)	−0.0099 (15)
C42	0.0323 (19)	0.048 (2)	0.0148 (16)	−0.0110 (16)	0.0050 (14)	0.0049 (14)
C43	0.0246 (17)	0.039 (2)	0.0136 (15)	−0.0070 (14)	0.0029 (12)	0.0003 (13)
C44	0.099 (4)	0.041 (3)	0.045 (3)	0.011 (3)	0.032 (3)	0.001 (2)
C45	0.053 (3)	0.068 (3)	0.0224 (19)	−0.031 (2)	0.0210 (18)	−0.0121 (19)
C46	0.048 (2)	0.050 (2)	0.0278 (19)	0.017 (2)	0.0127 (17)	0.0148 (18)
Cl1	0.0559 (8)	0.0756 (10)	0.0798 (10)	−0.0070 (7)	0.0095 (7)	−0.0022 (8)
C47	0.045 (3)	0.092 (4)	0.057 (3)	0.017 (3)	0.019 (2)	0.008 (3)
C48	0.060 (4)	0.124 (6)	0.071 (4)	0.031 (4)	0.022 (3)	0.031 (4)
C49	0.072 (4)	0.091 (5)	0.079 (4)	0.026 (4)	0.007 (4)	0.022 (4)
C50	0.111 (6)	0.070 (4)	0.083 (5)	−0.012 (4)	0.029 (4)	0.004 (4)
C51	0.083 (4)	0.062 (4)	0.076 (4)	−0.002 (3)	0.026 (3)	0.004 (3)
C52	0.054 (3)	0.064 (3)	0.050 (3)	0.008 (2)	0.017 (2)	−0.003 (2)
Cl1S	0.0578 (15)	0.0395 (11)	0.0622 (16)	0.0086 (11)	0.0356 (13)	0.0165 (11)
C1S	0.027 (6)	0.049 (6)	0.038 (6)	0.013 (4)	0.019 (5)	0.023 (5)
C2S	0.026 (7)	0.021 (7)	0.038 (9)	0.008 (5)	0.007 (6)	0.003 (5)
C3S	0.039 (7)	0.031 (7)	0.042 (6)	0.005 (5)	0.006 (5)	0.005 (5)
C4S	0.032 (6)	0.082 (11)	0.042 (7)	−0.022 (6)	−0.013 (5)	0.016 (7)
C5S	0.038 (7)	0.067 (10)	0.047 (7)	0.019 (7)	0.005 (5)	0.019 (7)
C6S	0.035 (10)	0.038 (11)	0.056 (13)	0.009 (7)	0.013 (9)	0.010 (7)
Cl2	0.0256 (11)	0.0238 (15)	0.0195 (9)	−0.0042 (9)	0.0035 (7)	−0.0016 (8)
O1	0.034 (3)	0.056 (4)	0.087 (4)	0.003 (2)	0.006 (3)	−0.025 (3)
O2	0.056 (3)	0.036 (2)	0.031 (2)	0.0142 (19)	0.0244 (19)	0.0079 (17)
O3	0.069 (5)	0.041 (4)	0.056 (6)	−0.003 (3)	0.019 (4)	0.023 (4)
O4	0.058 (3)	0.061 (4)	0.048 (3)	−0.020 (3)	−0.003 (2)	−0.007 (3)
Cl3	0.029 (3)	0.022 (3)	0.072 (6)	−0.002 (2)	0.014 (3)	−0.005 (3)
O1S	0.025 (5)	0.028 (5)	0.120 (10)	−0.001 (4)	0.011 (5)	−0.009 (5)
O2S	0.110 (12)	0.140 (14)	0.159 (15)	0.019 (11)	0.062 (12)	−0.034 (12)
O3S	0.063 (10)	0.117 (13)	0.223 (18)	0.017 (10)	−0.015 (11)	0.097 (13)
O4S	0.109 (17)	0.060 (13)	0.049 (9)	0.040 (12)	0.038 (12)	0.013 (8)

Geometric parameters (Å, º) top

Fe1—N7	1.962 (3)	C21—C26	1.497 (5)
Fe1—N5	1.976 (3)	C22—C23	1.382 (5)
Fe1—N3	1.982 (2)	C22—H22	0.9500
Fe1—N4	1.987 (3)	C23—C24	1.392 (5)
Fe1—N1	1.988 (3)	C23—C27	1.509 (4)
Fe1—N2	1.993 (2)	C24—C25	1.399 (4)
N1—C(A2	1.370 (4)	C24—H24	0.9500
N1—C(A1	1.381 (4)	C25—C28	1.495 (5)
N2—C(A3	1.371 (4)	C26—H26A	0.9800
N2—C(A4	1.379 (4)	C26—H26B	0.9800
N3—C(A6	1.377 (4)	C26—H26C	0.9800
N3—C(A5	1.380 (4)	C27—H27A	0.9800
N4—C(A7	1.375 (4)	C27—H27B	0.9800
N4—C(A8	1.378 (4)	C27—H27C	0.9800
N5—C2	1.306 (5)	C28—H28A	0.9800
N5—C1	1.361 (5)	C28—H28B	0.9800
N6—C3	1.340 (6)	C28—H28C	0.9800
N6—C2	1.340 (5)	C29—C34	1.404 (5)
N6—C4	1.483 (6)	C29—C30	1.409 (5)
N7—C6	1.328 (4)	C30—C31	1.396 (5)
N7—C7	1.381 (4)	C30—C35	1.506 (5)
N8—C6	1.330 (4)	C31—C32	1.397 (6)
N8—C8	1.365 (5)	C31—H31	0.9500
N8—C9	1.477 (4)	C32—C33	1.371 (6)
C1—C3	1.343 (6)	C32—C36	1.511 (5)
C1—H1	0.9500	C33—C34	1.400 (5)
C(A1—C(M4	1.393 (4)	C33—H33	0.9500
C(A1—C(B1	1.435 (5)	C34—C37	1.512 (6)
C2—H2	0.9500	C35—H35A	0.9800
C(A2—C(M1	1.395 (4)	C35—H35B	0.9800
C(A2—C(B2	1.439 (4)	C35—H35C	0.9800
C3—H3	0.9500	C36—H36A	0.9800
C(A3—C(M1	1.390 (4)	C36—H36B	0.9800
C(A3—C(B3	1.436 (4)	C36—H36C	0.9800
C4—C5	1.487 (8)	C37—H37A	0.9800
C4—H4A	0.9900	C37—H37B	0.9800
C4—H4B	0.9900	C37—H37C	0.9800
C(A4—C(M2	1.384 (4)	C38—C39	1.383 (5)
C(A4—C(B4	1.439 (4)	C38—C43	1.397 (5)
C5—H5A	0.9800	C39—C40	1.399 (5)
C5—H5B	0.9800	C39—C44	1.480 (6)
C5—H5C	0.9800	C40—C41	1.354 (6)
C(A5—C(M2	1.394 (4)	C40—H40	0.9500
C(A5—C(B5	1.433 (4)	C41—C42	1.392 (6)
C6—H6	0.9500	C41—C45	1.511 (5)
C(A6—C(M3	1.389 (4)	C42—C43	1.394 (5)
C(A6—C(B6	1.440 (4)	C42—H42	0.9500
C7—C8	1.362 (5)	C43—C46	1.504 (6)
C7—H7	0.9500	C44—H44A	0.9800
C(A7—C(M3	1.391 (4)	C44—H44B	0.9800
C(A7—C(B7	1.445 (4)	C44—H44C	0.9800
C8—H8	0.9500	C45—H45A	0.9800
C(A8—C(M4	1.398 (4)	C45—H45B	0.9800
C(A8—C(B8	1.435 (4)	C45—H45C	0.9800
C9—C10	1.512 (7)	C46—H46A	0.9800
C9—H9A	0.9900	C46—H46B	0.9800
C9—H9B	0.9900	C46—H46C	0.9800
C(B1—C(B2	1.345 (5)	Cl1—C47	1.733 (7)
C(B1—H(B1	0.9500	C47—C52	1.353 (8)
C10—H10A	0.9800	C47—C48	1.367 (9)
C10—H10B	0.9800	C48—C49	1.421 (11)
C10—H10C	0.9800	C48—H48	0.9500
C(B2—H(B2	0.9500	C49—C50	1.396 (11)
C11—C16	1.406 (5)	C49—H49	0.9500
C11—C12	1.407 (4)	C50—C51	1.420 (10)
C11—C(M1	1.494 (4)	C50—H50	0.9500
C(B3—C(B4	1.354 (4)	C51—C52	1.402 (9)
C(B3—H(B3	0.9500	C51—H51	0.9500
C12—C13	1.397 (5)	C52—H52	0.9500
C12—C17	1.508 (4)	Cl1S—C4Sⁱ	1.019 (15)
C(B4—H(B4	0.9500	Cl1S—C1S	1.693 (14)
C13—C14	1.395 (5)	Cl1S—C3Sⁱ	2.072 (14)
C13—H13	0.9500	Cl1S—C5Sⁱ	2.110 (17)
C(B5—C(B6	1.360 (5)	C1S—C4Sⁱ	0.699 (14)
C(B5—H(B5	0.9500	C1S—C3Sⁱ	1.183 (16)
C14—C15	1.389 (5)	C1S—C5Sⁱ	1.212 (17)
C14—C18	1.512 (5)	C1S—C6S	1.379 (18)
C(B6—H(B6	0.9500	C1S—C2S	1.434 (15)
C15—C16	1.394 (5)	C1S—C2Sⁱ	1.86 (2)
C15—H15	0.9500	C1S—C6Sⁱ	1.90 (2)
C(B7—C(B8	1.353 (5)	C2S—C3S	1.410 (16)
C(B7—H(B7	0.9500	C2S—C4Sⁱ	1.87 (2)
C16—C19	1.506 (5)	C2S—H2S	0.9500
C(B8—H(B8	0.9500	C3S—C4S	1.377 (19)
C17—H17A	0.9800	C3S—H3S	0.9500
C17—H17B	0.9800	C4S—C5S	1.39 (2)
C17—H17C	0.9800	C4S—C6Sⁱ	1.84 (2)
C18—H18A	0.9800	C4S—H4S	0.9500
C18—H18B	0.9800	C5S—C6S	1.42 (2)
C18—H18C	0.9800	C5S—H5S	0.9500
C(M2—C20	1.504 (4)	C6S—H6S	0.9500
C19—H19A	0.9800	Cl2—O2	1.407 (5)
C19—H19B	0.9800	Cl2—O3	1.425 (14)
C19—H19C	0.9800	Cl2—O1	1.443 (7)
C(M3—C29	1.497 (4)	Cl2—O4	1.467 (5)
C20—C21	1.400 (5)	Cl3—O3S	1.18 (2)
C20—C25	1.404 (5)	Cl3—O1S	1.336 (13)
C(M4—C38	1.501 (4)	Cl3—O4S	1.36 (3)
C21—C22	1.401 (5)	Cl3—O2S	1.42 (2)

N7—Fe1—N5	177.03 (10)	C(A1—C(M4—C38	119.6 (3)
N7—Fe1—N3	89.93 (10)	C(A8—C(M4—C38	117.7 (3)
N5—Fe1—N3	88.18 (11)	C20—C21—C22	118.2 (3)
N7—Fe1—N4	91.10 (10)	C20—C21—C26	121.3 (3)
N5—Fe1—N4	91.19 (11)	C22—C21—C26	120.5 (3)
N3—Fe1—N4	90.03 (10)	C23—C22—C21	122.4 (3)
N7—Fe1—N1	88.40 (10)	C23—C22—H22	118.8
N5—Fe1—N1	93.50 (11)	C21—C22—H22	118.8
N3—Fe1—N1	178.32 (11)	C22—C23—C24	118.6 (3)
N4—Fe1—N1	89.84 (10)	C22—C23—C27	121.6 (4)
N7—Fe1—N2	89.20 (10)	C24—C23—C27	119.7 (3)
N5—Fe1—N2	88.52 (11)	C23—C24—C25	121.1 (3)
N3—Fe1—N2	90.41 (10)	C23—C24—H24	119.4
N4—Fe1—N2	179.47 (11)	C25—C24—H24	119.4
N1—Fe1—N2	89.72 (10)	C24—C25—C20	119.1 (3)
C(A2—N1—C(A1	105.3 (2)	C24—C25—C28	120.0 (3)
C(A2—N1—Fe1	126.8 (2)	C20—C25—C28	120.9 (3)
C(A1—N1—Fe1	127.4 (2)	C21—C26—H26A	109.5
C(A3—N2—C(A4	106.2 (2)	C21—C26—H26B	109.5
C(A3—N2—Fe1	127.43 (19)	H26A—C26—H26B	109.5
C(A4—N2—Fe1	126.4 (2)	C21—C26—H26C	109.5
C(A6—N3—C(A5	106.0 (2)	H26A—C26—H26C	109.5
C(A6—N3—Fe1	127.36 (19)	H26B—C26—H26C	109.5
C(A5—N3—Fe1	126.7 (2)	C23—C27—H27A	109.5
C(A7—N4—C(A8	105.6 (2)	C23—C27—H27B	109.5
C(A7—N4—Fe1	126.9 (2)	H27A—C27—H27B	109.5
C(A8—N4—Fe1	127.5 (2)	C23—C27—H27C	109.5
C2—N5—C1	105.1 (3)	H27A—C27—H27C	109.5
C2—N5—Fe1	126.6 (2)	H27B—C27—H27C	109.5
C1—N5—Fe1	126.2 (2)	C25—C28—H28A	109.5
C3—N6—C2	107.4 (3)	C25—C28—H28B	109.5
C3—N6—C4	123.2 (4)	H28A—C28—H28B	109.5
C2—N6—C4	128.2 (4)	C25—C28—H28C	109.5
C6—N7—C7	105.7 (3)	H28A—C28—H28C	109.5
C6—N7—Fe1	125.4 (2)	H28B—C28—H28C	109.5
C7—N7—Fe1	128.1 (2)	C34—C29—C30	119.9 (3)
C6—N8—C8	108.1 (3)	C34—C29—C(M3	119.4 (3)
C6—N8—C9	124.7 (3)	C30—C29—C(M3	120.5 (3)
C8—N8—C9	126.7 (3)	C31—C30—C29	118.9 (4)
C3—C1—N5	109.9 (4)	C31—C30—C35	120.4 (3)
C3—C1—H1	125.0	C29—C30—C35	120.7 (3)
N5—C1—H1	125.0	C30—C31—C32	121.6 (4)
N1—C(A1—C(M4	126.2 (3)	C30—C31—H31	119.2
N1—C(A1—C(B1	110.1 (3)	C32—C31—H31	119.2
C(M4—C(A1—C(B1	123.7 (3)	C33—C32—C31	118.5 (3)
N5—C2—N6	111.2 (4)	C33—C32—C36	121.0 (4)
N5—C2—H2	124.4	C31—C32—C36	120.5 (4)
N6—C2—H2	124.4	C32—C33—C34	122.3 (4)
N1—C(A2—C(M1	126.5 (3)	C32—C33—H33	118.9
N1—C(A2—C(B2	110.6 (3)	C34—C33—H33	118.9
C(M1—C(A2—C(B2	122.9 (3)	C33—C34—C29	118.8 (4)
N6—C3—C1	106.3 (3)	C33—C34—C37	119.3 (4)
N6—C3—H3	126.8	C29—C34—C37	121.9 (3)
C1—C3—H3	126.8	C30—C35—H35A	109.5
N2—C(A3—C(M1	125.9 (3)	C30—C35—H35B	109.5
N2—C(A3—C(B3	110.1 (3)	H35A—C35—H35B	109.5
C(M1—C(A3—C(B3	124.0 (3)	C30—C35—H35C	109.5
N6—C4—C5	112.2 (4)	H35A—C35—H35C	109.5
N6—C4—H4A	109.2	H35B—C35—H35C	109.5
C5—C4—H4A	109.2	C32—C36—H36A	109.5
N6—C4—H4B	109.2	C32—C36—H36B	109.5
C5—C4—H4B	109.2	H36A—C36—H36B	109.5
H4A—C4—H4B	107.9	C32—C36—H36C	109.5
N2—C(A4—C(M2	126.0 (3)	H36A—C36—H36C	109.5
N2—C(A4—C(B4	109.6 (3)	H36B—C36—H36C	109.5
C(M2—C(A4—C(B4	124.2 (3)	C34—C37—H37A	109.5
C4—C5—H5A	109.5	C34—C37—H37B	109.5
C4—C5—H5B	109.5	H37A—C37—H37B	109.5
H5A—C5—H5B	109.5	C34—C37—H37C	109.5
C4—C5—H5C	109.5	H37A—C37—H37C	109.5
H5A—C5—H5C	109.5	H37B—C37—H37C	109.5
H5B—C5—H5C	109.5	C39—C38—C43	119.4 (3)
N3—C(A5—C(M2	126.0 (3)	C39—C38—C(M4	120.9 (3)
N3—C(A5—C(B5	109.9 (3)	C43—C38—C(M4	119.7 (3)
C(M2—C(A5—C(B5	124.1 (3)	C38—C39—C40	119.5 (4)
N7—C6—N8	111.1 (3)	C38—C39—C44	120.4 (3)
N7—C6—H6	124.5	C40—C39—C44	119.8 (4)
N8—C6—H6	124.5	C41—C40—C39	122.4 (4)
N3—C(A6—C(M3	125.9 (3)	C41—C40—H40	118.8
N3—C(A6—C(B6	110.0 (3)	C39—C40—H40	118.8
C(M3—C(A6—C(B6	123.8 (3)	C40—C41—C42	117.6 (3)
C8—C7—N7	108.9 (3)	C40—C41—C45	121.4 (4)
C8—C7—H7	125.6	C42—C41—C45	120.9 (4)
N7—C7—H7	125.6	C41—C42—C43	122.0 (4)
N4—C(A7—C(M3	126.4 (3)	C41—C42—H42	119.0
N4—C(A7—C(B7	110.2 (3)	C43—C42—H42	119.0
C(M3—C(A7—C(B7	123.4 (3)	C42—C43—C38	118.8 (3)
C7—C8—N8	106.3 (3)	C42—C43—C46	119.7 (3)
C7—C8—H8	126.9	C38—C43—C46	121.5 (3)
N8—C8—H8	126.9	C39—C44—H44A	109.5
N4—C(A8—C(M4	125.9 (3)	C39—C44—H44B	109.5
N4—C(A8—C(B8	110.3 (3)	H44A—C44—H44B	109.5
C(M4—C(A8—C(B8	123.5 (3)	C39—C44—H44C	109.5
N8—C9—C10	110.0 (3)	H44A—C44—H44C	109.5
N8—C9—H9A	109.7	H44B—C44—H44C	109.5
C10—C9—H9A	109.7	C41—C45—H45A	109.5
N8—C9—H9B	109.7	C41—C45—H45B	109.5
C10—C9—H9B	109.7	H45A—C45—H45B	109.5
H9A—C9—H9B	108.2	C41—C45—H45C	109.5
C(B2—C(B1—C(A1	107.3 (3)	H45A—C45—H45C	109.5
C(B2—C(B1—H(B1	126.3	H45B—C45—H45C	109.5
C(A1—C(B1—H(B1	126.3	C43—C46—H46A	109.5
C9—C10—H10A	109.5	C43—C46—H46B	109.5
C9—C10—H10B	109.5	H46A—C46—H46B	109.5
H10A—C10—H10B	109.5	C43—C46—H46C	109.5
C9—C10—H10C	109.5	H46A—C46—H46C	109.5
H10A—C10—H10C	109.5	H46B—C46—H46C	109.5
H10B—C10—H10C	109.5	C52—C47—C48	122.8 (7)
C(B1—C(B2—C(A2	106.7 (3)	C52—C47—Cl1	120.4 (5)
C(B1—C(B2—H(B2	126.6	C48—C47—Cl1	116.8 (6)
C(A2—C(B2—H(B2	126.6	C47—C48—C49	116.0 (7)
C16—C11—C12	120.3 (3)	C47—C48—H48	122.0
C16—C11—C(M1	120.9 (3)	C49—C48—H48	122.0
C12—C11—C(M1	118.8 (3)	C50—C49—C48	122.4 (6)
C(B4—C(B3—C(A3	106.9 (3)	C50—C49—H49	118.8
C(B4—C(B3—H(B3	126.5	C48—C49—H49	118.8
C(A3—C(B3—H(B3	126.5	C49—C50—C51	119.2 (7)
C13—C12—C11	119.1 (3)	C49—C50—H50	120.4
C13—C12—C17	119.7 (3)	C51—C50—H50	120.4
C11—C12—C17	121.2 (3)	C52—C51—C50	116.5 (7)
C(B3—C(B4—C(A4	107.2 (3)	C52—C51—H51	121.7
C(B3—C(B4—H(B4	126.4	C50—C51—H51	121.7
C(A4—C(B4—H(B4	126.4	C47—C52—C51	122.8 (6)
C14—C13—C12	121.3 (3)	C47—C52—H52	118.6
C14—C13—H13	119.4	C51—C52—H52	118.6
C12—C13—H13	119.4	C4Sⁱ—Cl1S—C1S	8.1 (9)
C(B6—C(B5—C(A5	107.3 (3)	C4Sⁱ—C1S—C6S	120 (2)
C(B6—C(B5—H(B5	126.4	C3Sⁱ—C1S—C6S	30.2 (7)
C(A5—C(B5—H(B5	126.4	C5Sⁱ—C1S—C6S	147.6 (14)
C15—C14—C13	118.6 (3)	C4Sⁱ—C1S—C2S	119 (2)
C15—C14—C18	121.2 (3)	C3Sⁱ—C1S—C2S	148.1 (14)
C13—C14—C18	120.3 (3)	C5Sⁱ—C1S—C2S	29.6 (7)
C(B5—C(B6—C(A6	106.8 (3)	C6S—C1S—C2S	119.0 (11)
C(B5—C(B6—H(B6	126.6	C4Sⁱ—C1S—Cl1S	11.9 (14)
C(A6—C(B6—H(B6	126.6	C3Sⁱ—C1S—Cl1S	90.4 (10)
C14—C15—C16	122.1 (3)	C5Sⁱ—C1S—Cl1S	91.6 (12)
C14—C15—H15	119.0	C6S—C1S—Cl1S	120.1 (10)
C16—C15—H15	119.0	C2S—C1S—Cl1S	120.8 (9)
C(B8—C(B7—C(A7	106.7 (3)	C3S—C2S—C1S	119.6 (13)
C(B8—C(B7—H(B7	126.7	C3S—C2S—C4Sⁱ	138.2 (12)
C(A7—C(B7—H(B7	126.7	C1S—C2S—C4Sⁱ	19.1 (6)
C15—C16—C11	118.7 (3)	C1Sⁱ—C2S—C4Sⁱ	98.8 (8)
C15—C16—C19	120.0 (3)	C3S—C2S—H2S	120.2
C11—C16—C19	121.3 (3)	C1S—C2S—H2S	120.2
C(B7—C(B8—C(A8	107.2 (3)	C1Sⁱ—C2S—H2S	158.8
C(B7—C(B8—H(B8	126.4	C4Sⁱ—C2S—H2S	101.5
C(A8—C(B8—H(B8	126.4	C4S—C3S—C2S	121.4 (15)
C12—C17—H17A	109.5	C4S—C3S—H3S	119.3
C12—C17—H17B	109.5	C2S—C3S—H3S	119.3
H17A—C17—H17B	109.5	Cl1Sⁱ—C3S—H3S	94.2
C12—C17—H17C	109.5	C3S—C4S—C5S	118.7 (14)
H17A—C17—H17C	109.5	C3S—C4S—H4S	120.7
H17B—C17—H17C	109.5	C5S—C4S—H4S	120.7
C(A3—C(M1—C(A2	122.8 (3)	C6Sⁱ—C4S—H4S	139.2
C(A3—C(M1—C11	119.1 (3)	C2Sⁱ—C4S—H4S	138.9
C(A2—C(M1—C11	118.1 (3)	C4S—C5S—C6S	121.7 (14)
C14—C18—H18A	109.5	C4S—C5S—H5S	119.2
C14—C18—H18B	109.5	C6S—C5S—H5S	119.2
H18A—C18—H18B	109.5	Cl1Sⁱ—C5S—H5S	95.2
C14—C18—H18C	109.5	C1S—C6S—C5S	119.6 (13)
H18A—C18—H18C	109.5	C1S—C6S—C4Sⁱ	19.2 (8)
H18B—C18—H18C	109.5	C5S—C6S—C4Sⁱ	138.2 (13)
C(A4—C(M2—C(A5	123.4 (3)	C1S—C6S—H6S	120.2
C(A4—C(M2—C20	118.3 (3)	C5S—C6S—H6S	120.2
C(A5—C(M2—C20	118.3 (3)	C4Sⁱ—C6S—H6S	101.4
C16—C19—H19A	109.5	C1Sⁱ—C6S—H6S	159.0
C16—C19—H19B	109.5	O2—Cl2—O3	111.1 (7)
H19A—C19—H19B	109.5	O2—Cl2—O1	106.7 (4)
C16—C19—H19C	109.5	O3—Cl2—O1	103.0 (6)
H19A—C19—H19C	109.5	O2—Cl2—O4	111.0 (4)
H19B—C19—H19C	109.5	O3—Cl2—O4	118.4 (6)
C(A6—C(M3—C(A7	122.8 (3)	O1—Cl2—O4	105.6 (4)
C(A6—C(M3—C29	119.7 (3)	O3S—Cl3—O1S	137.3 (15)
C(A7—C(M3—C29	117.4 (3)	O3S—Cl3—O4S	130.7 (18)
C21—C20—C25	120.7 (3)	O1S—Cl3—O4S	90.8 (14)
C21—C20—C(M2	120.5 (3)	O3S—Cl3—O2S	84.9 (18)
C25—C20—C(M2	118.8 (3)	O1S—Cl3—O2S	99.3 (11)
C(A1—C(M4—C(A8	122.6 (3)	O4S—Cl3—O2S	99.7 (18)

C2—N5—C1—C3	1.9 (5)	C22—C23—C24—C25	−0.6 (5)
Fe1—N5—C1—C3	166.2 (3)	C27—C23—C24—C25	177.4 (3)
C(A2—N1—C(A1—C(M4	176.2 (3)	C23—C24—C25—C20	1.5 (5)
Fe1—N1—C(A1—C(M4	4.2 (5)	C23—C24—C25—C28	−176.3 (3)
C(A2—N1—C(A1—C(B1	−1.3 (4)	C21—C20—C25—C24	−1.6 (5)
Fe1—N1—C(A1—C(B1	−173.3 (2)	C(M2—C20—C25—C24	178.2 (3)
C1—N5—C2—N6	−2.7 (5)	C21—C20—C25—C28	176.2 (3)
Fe1—N5—C2—N6	−166.9 (3)	C(M2—C20—C25—C28	−4.0 (5)
C3—N6—C2—N5	2.6 (6)	C(A6—C(M3—C29—C34	−102.9 (4)
C4—N6—C2—N5	169.8 (5)	C(A7—C(M3—C29—C34	78.9 (4)
C(A1—N1—C(A2—C(M1	−179.4 (3)	C(A6—C(M3—C29—C30	80.7 (4)
Fe1—N1—C(A2—C(M1	−7.3 (5)	C(A7—C(M3—C29—C30	−97.5 (4)
C(A1—N1—C(A2—C(B2	1.2 (3)	C34—C29—C30—C31	0.8 (5)
Fe1—N1—C(A2—C(B2	173.2 (2)	C(M3—C29—C30—C31	177.2 (3)
C2—N6—C3—C1	−1.3 (6)	C34—C29—C30—C35	−176.6 (3)
C4—N6—C3—C1	−169.4 (5)	C(M3—C29—C30—C35	−0.2 (5)
N5—C1—C3—N6	−0.3 (5)	C29—C30—C31—C32	−0.7 (5)
C(A4—N2—C(A3—C(M1	−177.1 (3)	C35—C30—C31—C32	176.8 (3)
Fe1—N2—C(A3—C(M1	1.8 (4)	C30—C31—C32—C33	−0.1 (5)
C(A4—N2—C(A3—C(B3	0.8 (3)	C30—C31—C32—C36	−178.1 (3)
Fe1—N2—C(A3—C(B3	179.8 (2)	C31—C32—C33—C34	0.8 (5)
C3—N6—C4—C5	−155.4 (5)	C36—C32—C33—C34	178.8 (3)
C2—N6—C4—C5	39.1 (8)	C32—C33—C34—C29	−0.7 (5)
C(A3—N2—C(A4—C(M2	−174.4 (3)	C32—C33—C34—C37	−178.1 (4)
Fe1—N2—C(A4—C(M2	6.6 (5)	C30—C29—C34—C33	−0.2 (5)
C(A3—N2—C(A4—C(B4	0.6 (3)	C(M3—C29—C34—C33	−176.6 (3)
Fe1—N2—C(A4—C(B4	−178.4 (2)	C30—C29—C34—C37	177.2 (3)
C(A6—N3—C(A5—C(M2	178.8 (3)	C(M3—C29—C34—C37	0.7 (5)
Fe1—N3—C(A5—C(M2	−2.3 (5)	C(A1—C(M4—C38—C39	−79.0 (5)
C(A6—N3—C(A5—C(B5	0.4 (3)	C(A8—C(M4—C38—C39	104.0 (4)
Fe1—N3—C(A5—C(B5	179.2 (2)	C(A1—C(M4—C38—C43	101.4 (4)
C7—N7—C6—N8	−0.3 (4)	C(A8—C(M4—C38—C43	−75.7 (4)
Fe1—N7—C6—N8	170.4 (2)	C43—C38—C39—C40	4.8 (6)
C8—N8—C6—N7	0.0 (4)	C(M4—C38—C39—C40	−174.9 (4)
C9—N8—C6—N7	−172.3 (3)	C43—C38—C39—C44	−168.9 (5)
C(A5—N3—C(A6—C(M3	172.9 (3)	C(M4—C38—C39—C44	11.4 (7)
Fe1—N3—C(A6—C(M3	−5.9 (4)	C38—C39—C40—C41	0.6 (7)
C(A5—N3—C(A6—C(B6	−1.3 (3)	C44—C39—C40—C41	174.4 (5)
Fe1—N3—C(A6—C(B6	179.8 (2)	C39—C40—C41—C42	−5.2 (7)
C6—N7—C7—C8	0.5 (4)	C39—C40—C41—C45	177.0 (4)
Fe1—N7—C7—C8	−169.8 (2)	C40—C41—C42—C43	4.4 (6)
C(A8—N4—C(A7—C(M3	179.1 (3)	C45—C41—C42—C43	−177.7 (4)
Fe1—N4—C(A7—C(M3	−1.6 (5)	C41—C42—C43—C38	0.9 (5)
C(A8—N4—C(A7—C(B7	−1.4 (3)	C41—C42—C43—C46	−178.1 (4)
Fe1—N4—C(A7—C(B7	177.9 (2)	C39—C38—C43—C42	−5.5 (5)
N7—C7—C8—N8	−0.5 (4)	C(M4—C38—C43—C42	174.2 (3)
C6—N8—C8—C7	0.3 (4)	C39—C38—C43—C46	173.4 (4)
C9—N8—C8—C7	172.4 (3)	C(M4—C38—C43—C46	−6.9 (5)
C(A7—N4—C(A8—C(M4	−171.4 (3)	C52—C47—C48—C49	−4.9 (9)
Fe1—N4—C(A8—C(M4	9.2 (4)	Cl1—C47—C48—C49	173.8 (5)
C(A7—N4—C(A8—C(B8	2.2 (3)	C47—C48—C49—C50	5.9 (10)
Fe1—N4—C(A8—C(B8	−177.2 (2)	C48—C49—C50—C51	−4.5 (11)
C6—N8—C9—C10	88.3 (4)	C49—C50—C51—C52	1.9 (10)
C8—N8—C9—C10	−82.6 (5)	C48—C47—C52—C51	2.7 (9)
N1—C(A1—C(B1—C(B2	1.1 (4)	Cl1—C47—C52—C51	−176.0 (4)
C(M4—C(A1—C(B1—C(B2	−176.6 (3)	C50—C51—C52—C47	−0.9 (9)
C(A1—C(B1—C(B2—C(A2	−0.3 (4)	C3Sⁱ—Cl1S—C1S—C4Sⁱ	−90 (8)
N1—C(A2—C(B2—C(B1	−0.5 (4)	C5Sⁱ—Cl1S—C1S—C4Sⁱ	78 (8)
C(M1—C(A2—C(B2—C(B1	−180.0 (3)	C4Sⁱ—Cl1S—C1S—C3Sⁱ	90 (8)
N2—C(A3—C(B3—C(B4	−1.9 (4)	C5Sⁱ—Cl1S—C1S—C3Sⁱ	167.8 (14)
C(M1—C(A3—C(B3—C(B4	176.1 (3)	C4Sⁱ—Cl1S—C1S—C5Sⁱ	−78 (8)
C16—C11—C12—C13	1.4 (4)	C3Sⁱ—Cl1S—C1S—C5Sⁱ	−167.8 (14)
C(M1—C11—C12—C13	−179.3 (3)	C4Sⁱ—Cl1S—C1S—C6S	95 (8)
C16—C11—C12—C17	−176.8 (3)	C3Sⁱ—Cl1S—C1S—C6S	5.4 (10)
C(M1—C11—C12—C17	2.5 (4)	C5Sⁱ—Cl1S—C1S—C6S	173.2 (15)
C(A3—C(B3—C(B4—C(A4	2.2 (4)	C4Sⁱ—Cl1S—C1S—C2S	−83 (8)
N2—C(A4—C(B4—C(B3	−1.8 (4)	C3Sⁱ—Cl1S—C1S—C2S	−173.1 (14)
C(M2—C(A4—C(B4—C(B3	173.3 (3)	C5Sⁱ—Cl1S—C1S—C2S	−5.3 (9)
C11—C12—C13—C14	−1.5 (5)	C4Sⁱ—Cl1S—C1S—C2Sⁱ	91 (8)
C17—C12—C13—C14	176.7 (3)	C3Sⁱ—Cl1S—C1S—C2Sⁱ	1.5 (10)
N3—C(A5—C(B5—C(B6	0.7 (4)	C5Sⁱ—Cl1S—C1S—C2Sⁱ	169.3 (15)
C(M2—C(A5—C(B5—C(B6	−177.7 (3)	C4Sⁱ—Cl1S—C1S—C6Sⁱ	−80 (8)
C12—C13—C14—C15	0.6 (5)	C3Sⁱ—Cl1S—C1S—C6Sⁱ	−169.2 (16)
C12—C13—C14—C18	179.4 (3)	C5Sⁱ—Cl1S—C1S—C6Sⁱ	−1.4 (10)
C(A5—C(B5—C(B6—C(A6	−1.5 (4)	C4Sⁱ—C1S—C2S—C3S	168 (2)
N3—C(A6—C(B6—C(B5	1.8 (4)	C3Sⁱ—C1S—C2S—C3S	14 (3)
C(M3—C(A6—C(B6—C(B5	−172.5 (3)	C5Sⁱ—C1S—C2S—C3S	170 (2)
C13—C14—C15—C16	0.5 (5)	C6S—C1S—C2S—C3S	2.8 (17)
C18—C14—C15—C16	−178.2 (3)	Cl1S—C1S—C2S—C3S	−178.7 (10)
N4—C(A7—C(B7—C(B8	0.2 (4)	C2Sⁱ—C1S—C2S—C3S	4.8 (11)
C(M3—C(A7—C(B7—C(B8	179.7 (3)	C6Sⁱ—C1S—C2S—C3S	8.8 (14)
C14—C15—C16—C11	−0.6 (5)	C4Sⁱ—C1S—C2S—C1Sⁱ	163 (2)
C14—C15—C16—C19	−178.7 (3)	C3Sⁱ—C1S—C2S—C1Sⁱ	10 (2)
C12—C11—C16—C15	−0.3 (4)	C5Sⁱ—C1S—C2S—C1Sⁱ	166 (2)
C(M1—C11—C16—C15	−179.6 (3)	C6S—C1S—C2S—C1Sⁱ	−2.1 (9)
C12—C11—C16—C19	177.7 (3)	Cl1S—C1S—C2S—C1Sⁱ	176.4 (9)
C(M1—C11—C16—C19	−1.6 (4)	C2Sⁱ—C1S—C2S—C1Sⁱ	0.000 (1)
C(A7—C(B7—C(B8—C(A8	1.1 (4)	C6Sⁱ—C1S—C2S—C1Sⁱ	4.0 (17)
N4—C(A8—C(B8—C(B7	−2.1 (4)	C3Sⁱ—C1S—C2S—C4Sⁱ	−153 (4)
C(M4—C(A8—C(B8—C(B7	171.6 (3)	C5Sⁱ—C1S—C2S—C4Sⁱ	3 (3)
N2—C(A3—C(M1—C(A2	5.2 (5)	C6S—C1S—C2S—C4Sⁱ	−165 (3)
C(B3—C(A3—C(M1—C(A2	−172.5 (3)	Cl1S—C1S—C2S—C4Sⁱ	13.5 (16)
N2—C(A3—C(M1—C11	−174.3 (3)	C2Sⁱ—C1S—C2S—C4Sⁱ	−163 (2)
C(B3—C(A3—C(M1—C11	8.0 (5)	C6Sⁱ—C1S—C2S—C4Sⁱ	−159 (2)
N1—C(A2—C(M1—C(A3	−2.3 (5)	C1S—C2S—C3S—C4S	−1 (2)
C(B2—C(A2—C(M1—C(A3	177.1 (3)	C1Sⁱ—C2S—C3S—C4S	6.3 (10)
N1—C(A2—C(M1—C11	177.2 (3)	C4Sⁱ—C2S—C3S—C4S	5 (3)
C(B2—C(A2—C(M1—C11	−3.4 (5)	C1S—C2S—C3S—Cl1Sⁱ	−9 (3)
C16—C11—C(M1—C(A3	−82.7 (4)	C1Sⁱ—C2S—C3S—Cl1Sⁱ	−1.8 (13)
C12—C11—C(M1—C(A3	98.0 (3)	C4Sⁱ—C2S—C3S—Cl1Sⁱ	−3 (3)
C16—C11—C(M1—C(A2	97.8 (4)	C2S—C3S—C4S—C5S	0 (2)
C12—C11—C(M1—C(A2	−81.5 (4)	Cl1Sⁱ—C3S—C4S—C5S	169 (2)
N2—C(A4—C(M2—C(A5	3.8 (5)	C2S—C3S—C4S—C6Sⁱ	−9.4 (16)
C(B4—C(A4—C(M2—C(A5	−170.5 (3)	Cl1Sⁱ—C3S—C4S—C6Sⁱ	160 (2)
N2—C(A4—C(M2—C20	−176.1 (3)	C2S—C3S—C4S—C2Sⁱ	−3.2 (18)
C(B4—C(A4—C(M2—C20	9.6 (5)	Cl1Sⁱ—C3S—C4S—C2Sⁱ	166.3 (18)
N3—C(A5—C(M2—C(A4	−6.1 (5)	C3S—C4S—C5S—C6S	0 (2)
C(B5—C(A5—C(M2—C(A4	172.2 (3)	C6Sⁱ—C4S—C5S—C6S	3.2 (18)
N3—C(A5—C(M2—C20	173.8 (3)	C2Sⁱ—C4S—C5S—C6S	9.4 (15)
C(B5—C(A5—C(M2—C20	−7.9 (5)	C3S—C4S—C5S—Cl1Sⁱ	−169 (2)
N3—C(A6—C(M3—C(A7	−2.0 (5)	C6Sⁱ—C4S—C5S—Cl1Sⁱ	−166.0 (18)
C(B6—C(A6—C(M3—C(A7	171.4 (3)	C2Sⁱ—C4S—C5S—Cl1Sⁱ	−160 (2)
N3—C(A6—C(M3—C29	179.8 (3)	C4Sⁱ—C1S—C6S—C5S	−168 (2)
C(B6—C(A6—C(M3—C29	−6.7 (5)	C3Sⁱ—C1S—C6S—C5S	−171 (3)
N4—C(A7—C(M3—C(A6	6.0 (5)	C5Sⁱ—C1S—C6S—C5S	−14 (3)
C(B7—C(A7—C(M3—C(A6	−173.5 (3)	C2S—C1S—C6S—C5S	−2.8 (17)
N4—C(A7—C(M3—C29	−175.9 (3)	Cl1S—C1S—C6S—C5S	178.7 (10)
C(B7—C(A7—C(M3—C29	4.7 (5)	C2Sⁱ—C1S—C6S—C5S	−8.9 (14)
C(A4—C(M2—C20—C21	−90.1 (4)	C6Sⁱ—C1S—C6S—C5S	−4.8 (11)
C(A5—C(M2—C20—C21	90.0 (4)	C3Sⁱ—C1S—C6S—C4Sⁱ	−3 (3)
C(A4—C(M2—C20—C25	90.1 (4)	C5Sⁱ—C1S—C6S—C4Sⁱ	153 (4)
C(A5—C(M2—C20—C25	−89.8 (4)	C2S—C1S—C6S—C4Sⁱ	165 (3)
N1—C(A1—C(M4—C(A8	−3.2 (5)	Cl1S—C1S—C6S—C4Sⁱ	−13.7 (16)
C(B1—C(A1—C(M4—C(A8	174.0 (3)	C2Sⁱ—C1S—C6S—C4Sⁱ	159 (2)
N1—C(A1—C(M4—C38	179.9 (3)	C6Sⁱ—C1S—C6S—C4Sⁱ	163 (2)
C(B1—C(A1—C(M4—C38	−2.9 (5)	C4Sⁱ—C1S—C6S—C1Sⁱ	−163 (2)
N4—C(A8—C(M4—C(A1	−3.8 (5)	C3Sⁱ—C1S—C6S—C1Sⁱ	−166 (2)
C(B8—C(A8—C(M4—C(A1	−176.5 (3)	C5Sⁱ—C1S—C6S—C1Sⁱ	−9 (2)
N4—C(A8—C(M4—C38	173.1 (3)	C2S—C1S—C6S—C1Sⁱ	2.0 (9)
C(B8—C(A8—C(M4—C38	0.4 (5)	Cl1S—C1S—C6S—C1Sⁱ	−176.5 (9)
C25—C20—C21—C22	0.8 (5)	C2Sⁱ—C1S—C6S—C1Sⁱ	−4.1 (17)
C(M2—C20—C21—C22	−179.0 (3)	C6Sⁱ—C1S—C6S—C1Sⁱ	0.000 (1)
C25—C20—C21—C26	−178.4 (3)	C4S—C5S—C6S—C1S	1 (2)
C(M2—C20—C21—C26	1.8 (5)	Cl1Sⁱ—C5S—C6S—C1S	9 (3)
C20—C21—C22—C23	0.1 (5)	C4S—C5S—C6S—C4Sⁱ	−5 (3)
C26—C21—C22—C23	179.3 (4)	Cl1Sⁱ—C5S—C6S—C4Sⁱ	3 (3)
C21—C22—C23—C24	−0.2 (5)	C4S—C5S—C6S—C1Sⁱ	−6.1 (10)
C21—C22—C23—C27	−178.2 (3)	Cl1Sⁱ—C5S—C6S—C1Sⁱ	1.7 (12)

Symmetry code: (i) −x, −y+1, −z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C(B4—H(B4···Cl1Sⁱⁱ	0.95	2.91	3.713 (4)	143

Symmetry code: (ii) x+1/2, −y+1/2, z+1/2.

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Crystal structure of bis­(1-ethyl-1H-imidazole-κN3)(meso-tetra­mesitylporphyrinato-κ4N,N′,N′′,N′′′)iron(III) perchlorate chloro­benzene sesquisolvate

Supporting information

Key indicators

checkCIF/PLATON results

Crystal structure of bis(1-ethyl-1H-imidazole-κN³)(meso-tetramesitylporphyrinato-κ⁴N,N′,N′′,N′′′)iron(III) perchlorate chlorobenzene sesquisolvate