Bis[hydro­tris(1-pyrazol­yl)borato-κ³N,N′,N′′]iron(III) tetra­chloro­ferrate(III) acetonitrile solvate

In the title compound, [Fe(C₉H₁₀BN₆)₂][FeCl₄]·C₂H₃N, extensive weak C—H...Cl/N inter­actions exist between the octa­hedral [Fe(HBpz₃)₂]⁺ cations [HBpz₃⁻ is hydro­tris(pyrazolyl)borate], tetra­hedral FeCl₄⁻ anions and acetonitrile solvent mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.047
• wR factor = 0.127
• Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _diffrn_reflns_theta_full          25.00
           From the CIF: _reflns_number_total               5080
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5355
           Completeness (_total/calc)             94.86%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C19
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Fe2
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  CL1     ..       2.87 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17    ..  CL2     ..       3.15 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  CL3     ..       2.99 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  CL3     ..       3.10 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4     ..  CL4     ..       3.08 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H20C   ..  CL4     ..       2.95 Ang.

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   9 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: CrystalClear (Rigaku, 2002); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis[hydrotris(1-pyrazolyl)borato-κ³N,N',N'']iron(III) tetrachloroferrate(III) acetonitrile solvate

Crystal data

[Fe(C9H10BN6)2][FeCl4]·C2H3N	F(000) = 1456
Mr = 720.63	Dx = 1.577 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.779 (4) Å	Cell parameters from 3568 reflections
b = 20.122 (8) Å	θ = 3.1–25.0°
c = 15.667 (6) Å	µ = 1.34 mm^−1
β = 100.011 (5)°	T = 293 K
V = 3036 (2) Å^3	Block, red
Z = 4	0.32 × 0.26 × 0.18 mm

Data collection

Rigaku Mercury CCD-detector diffractometer	5080 independent reflections
Radiation source: rotating anode	4174 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
ω scans	θmax = 25.0°, θmin = 3.1°
Absorption correction: multi-scan (CrystalClear; Rigaku, 2002)	h = −11→5
Tmin = 0.673, Tmax = 0.794	k = −23→21
9914 measured reflections	l = −18→17

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.127	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0689P)^2] where P = (Fo^2 + 2Fc^2)/3
5080 reflections	(Δ/σ)max = 0.001
379 parameters	Δρmax = 0.67 e Å^−3
0 restraints	Δρmin = −0.73 e Å^−3

Special details

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Fe1	0.46838 (5)	0.74982 (2)	0.07538 (3)	0.02420 (15)
Fe2	0.00331 (5)	0.42813 (3)	0.29761 (4)	0.04142 (18)
Cl1	−0.20656 (10)	0.44766 (6)	0.32307 (7)	0.0641 (3)
Cl2	0.14725 (11)	0.42009 (7)	0.41963 (8)	0.0726 (4)
Cl3	0.06386 (11)	0.51080 (5)	0.22107 (8)	0.0592 (3)
Cl4	0.00150 (12)	0.33578 (5)	0.22233 (8)	0.0669 (3)
B1	0.4800 (4)	0.60657 (19)	0.1472 (3)	0.0337 (9)
H1B	0.483 (3)	0.5561 (17)	0.174 (2)	0.040 (10)*
B2	0.4564 (4)	0.89358 (19)	0.0060 (2)	0.0306 (9)
H2B	0.455 (3)	0.9449 (15)	−0.0170 (19)	0.028 (8)*
N1	0.4134 (3)	0.66944 (12)	0.00872 (17)	0.0287 (6)
N2	0.4212 (3)	0.60917 (13)	0.04966 (18)	0.0315 (6)
N3	0.3721 (3)	0.71642 (13)	0.16531 (17)	0.0300 (6)
N4	0.3876 (3)	0.65190 (13)	0.19168 (18)	0.0311 (6)
N5	0.6343 (3)	0.70309 (13)	0.13139 (17)	0.0293 (6)
N6	0.6246 (3)	0.63916 (13)	0.15946 (17)	0.0309 (6)
N7	0.5233 (3)	0.82934 (12)	0.14306 (16)	0.0263 (6)
N8	0.5128 (3)	0.89044 (12)	0.10418 (17)	0.0277 (6)
N9	0.5640 (3)	0.78394 (12)	−0.01459 (16)	0.0280 (6)
N10	0.5507 (3)	0.84883 (13)	−0.03861 (16)	0.0287 (6)
N11	0.3031 (3)	0.79667 (13)	0.01915 (17)	0.0285 (6)
N12	0.3129 (3)	0.86088 (12)	−0.00811 (16)	0.0295 (6)
C1	0.3652 (3)	0.65859 (17)	−0.0750 (2)	0.0352 (8)
H1	0.3498	0.6913	−0.1176	0.042*
C2	0.3415 (4)	0.59092 (18)	−0.0893 (3)	0.0435 (9)
H2	0.3083	0.5699	−0.1416	0.052*
C3	0.3779 (3)	0.56202 (17)	−0.0089 (2)	0.0377 (9)
H3	0.3731	0.5169	0.0028	0.045*
C4	0.2856 (4)	0.74516 (16)	0.2121 (2)	0.0324 (8)
H4	0.2576	0.7894	0.2075	0.039*
C5	0.2442 (4)	0.69918 (18)	0.2683 (2)	0.0379 (8)
H5	0.1842	0.7060	0.3075	0.046*
C6	0.3109 (4)	0.64139 (17)	0.2536 (2)	0.0354 (8)
H6	0.3041	0.6013	0.2821	0.042*
C7	0.7684 (3)	0.71971 (17)	0.1483 (2)	0.0340 (8)
H7	0.8041	0.7608	0.1363	0.041*
C8	0.8470 (4)	0.66644 (17)	0.1867 (2)	0.0373 (8)
H8	0.9426	0.6648	0.2048	0.045*
C9	0.7522 (4)	0.61691 (18)	0.1917 (2)	0.0361 (8)
H9	0.7733	0.5746	0.2140	0.043*
C10	0.5729 (3)	0.83931 (17)	0.2266 (2)	0.0331 (8)
H10	0.5903	0.8060	0.2682	0.040*
C11	0.5951 (4)	0.90663 (17)	0.2427 (2)	0.0363 (8)
H11	0.6293	0.9270	0.2954	0.044*
C12	0.5553 (3)	0.93648 (16)	0.1636 (2)	0.0331 (8)
H12	0.5577	0.9819	0.1532	0.040*
C13	0.6509 (4)	0.75532 (17)	−0.0613 (2)	0.0332 (8)
H13	0.6783	0.7110	−0.0575	0.040*
C14	0.6935 (4)	0.80227 (18)	−0.1161 (2)	0.0376 (8)
H14	0.7531	0.7958	−0.1556	0.045*
C15	0.6283 (4)	0.86070 (18)	−0.0994 (2)	0.0363 (8)
H15	0.6370	0.9014	−0.1260	0.044*
C16	0.1678 (3)	0.78144 (18)	0.0032 (2)	0.0373 (8)
H16	0.1309	0.7406	0.0152	0.045*
C17	0.0901 (4)	0.83514 (18)	−0.0338 (2)	0.0430 (9)
H17	−0.0056	0.8374	−0.0513	0.052*
C18	0.1854 (4)	0.88390 (18)	−0.0387 (2)	0.0377 (9)
H18	0.1649	0.9266	−0.0600	0.045*
N13	0.2469 (5)	0.41109 (19)	0.0313 (3)	0.0677 (11)
C19	0.1298 (6)	0.4087 (2)	0.0165 (3)	0.0549 (11)
C20	−0.0203 (6)	0.4049 (3)	−0.0029 (4)	0.0834 (16)
H20A	−0.0486	0.3869	−0.0599	0.100*
H20B	−0.0587	0.4487	−0.0003	0.100*
H20C	−0.0529	0.3768	0.0388	0.100*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0263 (3)	0.0171 (3)	0.0285 (3)	0.00063 (17)	0.0027 (2)	0.00160 (17)
Fe2	0.0290 (3)	0.0433 (3)	0.0496 (4)	−0.0035 (2)	0.0004 (2)	0.0146 (3)
Cl1	0.0334 (5)	0.1025 (10)	0.0561 (7)	0.0017 (5)	0.0070 (5)	0.0166 (6)
Cl2	0.0375 (6)	0.1176 (11)	0.0575 (7)	−0.0051 (6)	−0.0065 (5)	0.0275 (7)
Cl3	0.0565 (7)	0.0412 (6)	0.0819 (8)	−0.0037 (5)	0.0173 (6)	0.0220 (5)
Cl4	0.0613 (7)	0.0382 (6)	0.0959 (9)	−0.0041 (5)	−0.0015 (6)	0.0050 (6)
B1	0.038 (2)	0.023 (2)	0.039 (2)	0.0021 (17)	0.0036 (18)	0.0053 (17)
B2	0.041 (2)	0.0214 (19)	0.029 (2)	0.0005 (16)	0.0028 (17)	0.0049 (16)
N1	0.0314 (15)	0.0196 (14)	0.0337 (16)	0.0016 (11)	0.0018 (12)	0.0019 (12)
N2	0.0313 (15)	0.0186 (14)	0.0439 (17)	0.0017 (11)	0.0044 (13)	−0.0020 (12)
N3	0.0345 (16)	0.0213 (14)	0.0341 (16)	0.0023 (12)	0.0057 (12)	0.0037 (12)
N4	0.0328 (16)	0.0210 (14)	0.0388 (16)	−0.0004 (12)	0.0040 (13)	0.0052 (12)
N5	0.0310 (15)	0.0228 (14)	0.0330 (16)	0.0017 (11)	0.0026 (12)	0.0020 (12)
N6	0.0360 (16)	0.0214 (15)	0.0346 (15)	0.0056 (12)	0.0040 (12)	0.0048 (12)
N7	0.0305 (15)	0.0208 (14)	0.0268 (14)	−0.0002 (11)	0.0028 (11)	0.0046 (11)
N8	0.0340 (15)	0.0188 (14)	0.0293 (15)	−0.0023 (11)	0.0026 (12)	0.0012 (12)
N9	0.0329 (15)	0.0241 (15)	0.0258 (14)	−0.0005 (12)	0.0018 (12)	0.0007 (11)
N10	0.0354 (16)	0.0228 (14)	0.0272 (15)	−0.0043 (12)	0.0034 (12)	0.0037 (12)
N11	0.0304 (15)	0.0209 (14)	0.0327 (15)	−0.0003 (11)	0.0016 (12)	−0.0011 (11)
N12	0.0373 (16)	0.0197 (14)	0.0294 (15)	0.0047 (12)	0.0001 (12)	0.0012 (11)
C1	0.0350 (19)	0.0322 (19)	0.036 (2)	0.0056 (15)	−0.0014 (15)	−0.0027 (15)
C2	0.041 (2)	0.035 (2)	0.050 (2)	0.0015 (16)	−0.0042 (18)	−0.0152 (17)
C3	0.0311 (19)	0.0208 (17)	0.059 (2)	−0.0003 (14)	0.0030 (17)	−0.0104 (16)
C4	0.0344 (19)	0.0292 (19)	0.034 (2)	0.0000 (14)	0.0076 (16)	−0.0014 (15)
C5	0.036 (2)	0.038 (2)	0.042 (2)	−0.0024 (16)	0.0123 (16)	0.0053 (17)
C6	0.036 (2)	0.035 (2)	0.036 (2)	−0.0085 (15)	0.0086 (16)	0.0079 (15)
C7	0.0324 (19)	0.035 (2)	0.0348 (19)	−0.0011 (15)	0.0065 (15)	−0.0031 (15)
C8	0.0287 (19)	0.042 (2)	0.039 (2)	0.0072 (16)	−0.0016 (15)	−0.0035 (16)
C9	0.041 (2)	0.035 (2)	0.0311 (19)	0.0167 (16)	0.0026 (16)	0.0001 (15)
C10	0.0352 (19)	0.0331 (19)	0.0293 (18)	0.0025 (15)	0.0009 (15)	0.0029 (15)
C11	0.041 (2)	0.035 (2)	0.0318 (19)	−0.0028 (16)	0.0032 (16)	−0.0073 (15)
C12	0.039 (2)	0.0212 (17)	0.038 (2)	−0.0039 (14)	0.0044 (16)	−0.0052 (14)
C13	0.0325 (19)	0.036 (2)	0.0308 (19)	0.0020 (15)	0.0051 (15)	−0.0069 (15)
C14	0.040 (2)	0.044 (2)	0.031 (2)	−0.0098 (17)	0.0144 (16)	−0.0038 (16)
C15	0.043 (2)	0.040 (2)	0.0252 (18)	−0.0108 (16)	0.0029 (15)	0.0015 (15)
C16	0.0304 (19)	0.034 (2)	0.046 (2)	−0.0028 (15)	0.0022 (16)	−0.0061 (16)
C17	0.0286 (19)	0.046 (2)	0.050 (2)	0.0100 (17)	−0.0027 (16)	−0.0088 (18)
C18	0.041 (2)	0.033 (2)	0.036 (2)	0.0149 (16)	−0.0029 (16)	−0.0032 (16)
N13	0.068 (3)	0.059 (3)	0.076 (3)	−0.002 (2)	0.013 (2)	0.002 (2)
C19	0.075 (4)	0.035 (2)	0.059 (3)	−0.001 (2)	0.022 (3)	−0.0015 (19)
C20	0.078 (4)	0.072 (4)	0.103 (4)	−0.006 (3)	0.027 (3)	0.014 (3)

Geometric parameters (Å, º)

Fe1—N7	1.943 (3)	C1—C2	1.393 (5)
Fe1—N11	1.945 (3)	C1—H1	0.9300
Fe1—N3	1.946 (3)	C2—C3	1.376 (5)
Fe1—N9	1.947 (3)	C2—H2	0.9300
Fe1—N5	1.947 (3)	C3—H3	0.9300
Fe1—N1	1.950 (3)	C4—C5	1.385 (5)
Fe2—Cl2	2.1741 (14)	C4—H4	0.9300
Fe2—Cl3	2.1915 (12)	C5—C6	1.372 (5)
Fe2—Cl1	2.1933 (14)	C5—H5	0.9300
Fe2—Cl4	2.1994 (14)	C6—H6	0.9300
B1—N4	1.534 (5)	C7—C8	1.392 (5)
B1—N2	1.537 (5)	C7—H7	0.9300
B1—N6	1.540 (5)	C8—C9	1.373 (5)
B1—H1B	1.10 (3)	C8—H8	0.9300
B2—N12	1.531 (5)	C9—H9	0.9300
B2—N10	1.541 (5)	C10—C11	1.388 (4)
B2—N8	1.542 (5)	C10—H10	0.9300
B2—H2B	1.09 (3)	C11—C12	1.371 (5)
N1—C1	1.333 (4)	C11—H11	0.9300
N1—N2	1.368 (4)	C12—H12	0.9300
N2—C3	1.337 (4)	C13—C14	1.389 (5)
N3—C4	1.343 (4)	C13—H13	0.9300
N3—N4	1.363 (4)	C14—C15	1.384 (5)
N4—C6	1.342 (4)	C14—H14	0.9300
N5—C7	1.335 (4)	C15—H15	0.9300
N5—N6	1.368 (4)	C16—C17	1.388 (5)
N6—C9	1.339 (4)	C16—H16	0.9300
N7—C10	1.329 (4)	C17—C18	1.365 (5)
N7—N8	1.368 (3)	C17—H17	0.9300
N8—C12	1.328 (4)	C18—H18	0.9300
N9—C13	1.343 (4)	N13—C19	1.130 (6)
N9—N10	1.359 (3)	C19—C20	1.448 (7)
N10—C15	1.339 (4)	C20—H20A	0.9600
N11—C16	1.339 (4)	C20—H20B	0.9600
N11—N12	1.369 (4)	C20—H20C	0.9600
N12—C18	1.338 (4)
N7—Fe1—N11	88.70 (11)	N12—N11—Fe1	120.0 (2)
N7—Fe1—N3	90.69 (11)	C18—N12—N11	109.1 (3)
N11—Fe1—N3	91.52 (11)	C18—N12—B2	132.6 (3)
N7—Fe1—N9	89.00 (11)	N11—N12—B2	118.2 (2)
N11—Fe1—N9	88.13 (11)	N1—C1—C2	109.8 (3)
N3—Fe1—N9	179.54 (11)	N1—C1—H1	125.1
N7—Fe1—N5	91.27 (11)	C2—C1—H1	125.1
N11—Fe1—N5	179.79 (12)	C3—C2—C1	104.9 (3)
N3—Fe1—N5	88.70 (11)	C3—C2—H2	127.5
N9—Fe1—N5	91.66 (11)	C1—C2—H2	127.5
N7—Fe1—N1	179.33 (10)	N2—C3—C2	109.2 (3)
N11—Fe1—N1	91.67 (11)	N2—C3—H3	125.4
N3—Fe1—N1	88.74 (11)	C2—C3—H3	125.4
N9—Fe1—N1	91.57 (11)	N3—C4—C5	109.9 (3)
N5—Fe1—N1	88.36 (11)	N3—C4—H4	125.0
Cl2—Fe2—Cl3	110.02 (5)	C5—C4—H4	125.0
Cl2—Fe2—Cl1	109.67 (6)	C6—C5—C4	105.0 (3)
Cl3—Fe2—Cl1	108.29 (5)	C6—C5—H5	127.5
Cl2—Fe2—Cl4	110.63 (6)	C4—C5—H5	127.5
Cl3—Fe2—Cl4	109.01 (6)	N4—C6—C5	109.2 (3)
Cl1—Fe2—Cl4	109.17 (5)	N4—C6—H6	125.4
N4—B1—N2	106.5 (3)	C5—C6—H6	125.4
N4—B1—N6	106.9 (3)	N5—C7—C8	110.0 (3)
N2—B1—N6	106.6 (3)	N5—C7—H7	125.0
N4—B1—H1B	111.0 (17)	C8—C7—H7	125.0
N2—B1—H1B	112.7 (18)	C9—C8—C7	104.9 (3)
N6—B1—H1B	112.8 (18)	C9—C8—H8	127.6
N12—B2—N10	106.8 (3)	C7—C8—H8	127.6
N12—B2—N8	106.6 (3)	N6—C9—C8	109.3 (3)
N10—B2—N8	106.9 (3)	N6—C9—H9	125.4
N12—B2—H2B	113.5 (16)	C8—C9—H9	125.4
N10—B2—H2B	112.2 (16)	N7—C10—C11	110.2 (3)
N8—B2—H2B	110.5 (16)	N7—C10—H10	124.9
C1—N1—N2	107.3 (3)	C11—C10—H10	124.9
C1—N1—Fe1	132.9 (2)	C12—C11—C10	104.6 (3)
N2—N1—Fe1	119.8 (2)	C12—C11—H11	127.7
C3—N2—N1	108.8 (3)	C10—C11—H11	127.7
C3—N2—B1	132.7 (3)	N8—C12—C11	109.5 (3)
N1—N2—B1	118.5 (3)	N8—C12—H12	125.3
C4—N3—N4	107.0 (3)	C11—C12—H12	125.3
C4—N3—Fe1	132.6 (2)	N9—C13—C14	109.3 (3)
N4—N3—Fe1	120.4 (2)	N9—C13—H13	125.3
C6—N4—N3	108.8 (3)	C14—C13—H13	125.3
C6—N4—B1	133.0 (3)	C15—C14—C13	105.3 (3)
N3—N4—B1	118.2 (3)	C15—C14—H14	127.4
C7—N5—N6	107.0 (3)	C13—C14—H14	127.4
C7—N5—Fe1	133.0 (2)	N10—C15—C14	108.6 (3)
N6—N5—Fe1	120.0 (2)	N10—C15—H15	125.7
C9—N6—N5	108.9 (3)	C14—C15—H15	125.7
C9—N6—B1	132.8 (3)	N11—C16—C17	110.5 (3)
N5—N6—B1	118.3 (3)	N11—C16—H16	124.7
C10—N7—N8	106.8 (2)	C17—C16—H16	124.7
C10—N7—Fe1	132.9 (2)	C18—C17—C16	104.7 (3)
N8—N7—Fe1	120.33 (19)	C18—C17—H17	127.6
C12—N8—N7	108.9 (3)	C16—C17—H17	127.6
C12—N8—B2	133.2 (3)	N12—C18—C17	109.5 (3)
N7—N8—B2	117.8 (2)	N12—C18—H18	125.3
C13—N9—N10	107.5 (3)	C17—C18—H18	125.3
C13—N9—Fe1	132.2 (2)	N13—C19—C20	179.4 (6)
N10—N9—Fe1	120.3 (2)	C19—C20—H20A	109.5
C15—N10—N9	109.2 (3)	C19—C20—H20B	109.5
C15—N10—B2	132.6 (3)	H20A—C20—H20B	109.5
N9—N10—B2	118.2 (3)	C19—C20—H20C	109.5
C16—N11—N12	106.2 (3)	H20A—C20—H20C	109.5
C16—N11—Fe1	133.7 (2)	H20B—C20—H20C	109.5

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C3—H3···N13	0.93	2.54	3.398 (6)	154
C2—H2···Cl1^i	0.93	2.87	3.752 (4)	160
C17—H17···Cl2^ii	0.93	3.15	3.599 (4)	112
C6—H6···Cl3	0.93	2.99	3.546 (4)	120
C9—H9···Cl3^iii	0.93	3.10	3.684 (4)	122
C4—H4···Cl4^ii	0.93	3.08	3.642 (4)	121
C20—H20C···Cl4	0.96	2.95	3.764 (6)	143

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