μ-Oxo-bis­{chloro­[N-(2-methoxy­eth­yl)-N,N-bis­(pyridin-2-ylmeth­yl)amine-κ⁴-N,N′,N′′,O]iron(III)} bis­(trifluoro­methane­sulfonate) acetonitrile disolvate

The main mol­ecule of the title compound, [Fe₂(C₁₅H₁₉ClN₃O)₂O](CF₃O₃S)₂·2C₂H₃N, is located on a crystallographic inversion centre and displays disorder in the coordinated methoxy­eth­yl group. The counter-ion and the cocrystallized solvent mol­ecule are also disordered over multiple positions. The five-membered chelate rings involving the pyridine N atoms are in an envelope conformation. The chelate ring involving the ether O atom is in a half-chair conformation in both disorder components.

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.009 Å
• Disorder in main residue
• R factor = 0.064
• wR factor = 0.184
• Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact  C43A   ..  O13C    ..       2.59 Ang.

Author Response: The contact is between two disorder components. The occupancy of C43A is 0.62, that of O13C is 0.22. It is therefore statistically possible to avoid the occurence of this short contact in all unit cells of the crystal.

Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.167
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.17
PLAT431_ALERT_2_B Short Inter HL..A Contact  F12C   ..  F13C    ..       2.55 Ang.

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          3
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.82 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C23
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C30
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C1A
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C1B
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C1C
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C42A
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C42B
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.32
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      37.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT432_ALERT_2_C Short Inter X...Y Contact  C22    ..  O12A    ..       3.01 Ang.

Author Response: The contact is between two disorder components. The occupancy of C43A is 0.62, that of O13C is 0.22. It is therefore statistically possible to avoid the occurence of this short contact in all unit cells of the crystal.

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   6 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: COLLECT (Hooft, 1998); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.

µ-Oxo-bis{chloro[N-(2-methoxyethyl)-N,N-bis(pyridin-2-ylmethyl)amine- κ⁴-N,N',N'',O]iron(III)} bis(trifluoromethanesulfonate) acetonitrile disolvate

Crystal data

[Fe2(C15H19ClN3O)2O](CF3O3S)2·2C2H3N	Z = 1
Mr = 1093.53	F(000) = 560
Triclinic, P1	Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set.
Hall symbol: -P 1	Dx = 1.582 Mg m^−3
a = 8.6773 (10) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.585 (2) Å	Cell parameters from 244 reflections
c = 12.068 (2) Å	θ = 2.0–25.0°
α = 77.137 (14)°	µ = 0.92 mm^−1
β = 79.072 (14)°	T = 150 K
γ = 79.279 (14)°	Block, dark orange
V = 1148.1 (3) Å^3	0.20 × 0.10 × 0.10 mm

Data collection

Nonius KappaCCD area-detector diffractometer	3784 reflections with I > 2σ(I)
Radiation source: Rotating Anode	Rint = 0.167
Graphite monochromator	θmax = 27.0°, θmin = 1.8°
Detector resolution: 18.4 pixels mm^-1	h = −11→11
φ scans and ω scans with κ offset	k = −14→14
36193 measured reflections	l = −15→15
5000 independent reflections

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)] = 0.064	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.185	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0791P)^2 + 1.96P] where P = (Fo^2 + 2Fc^2)/3
5000 reflections	(Δ/σ)max < 0.001
304 parameters	Δρmax = 1.38 e Å^−3
230 restraints	Δρmin = −0.88 e Å^−3

Special details

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F² for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The observed criterion of F² > 2σ(F²) is used only for calculating -R-factor-obs 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	Occ. (<1)
Fe1	0.37815 (6)	0.02391 (5)	0.63165 (5)	0.0326 (2)
Cl1	0.21148 (12)	−0.11418 (10)	0.66332 (10)	0.0428 (3)
O1	0.50000	0.00000	0.50000	0.0374 (13)
O2	0.2644 (5)	0.0669 (3)	0.8094 (3)	0.0562 (11)
N1	0.2353 (4)	0.1794 (3)	0.5526 (3)	0.0331 (10)
N2	0.5626 (5)	−0.0668 (4)	0.7282 (4)	0.0522 (14)
N3	0.4914 (4)	0.1709 (4)	0.6487 (3)	0.0455 (14)
C10	0.4731 (5)	0.2633 (5)	0.5438 (4)	0.0474 (16)
C11	0.3084 (5)	0.2766 (4)	0.5159 (4)	0.0379 (12)
C12	0.2383 (6)	0.3806 (4)	0.4525 (4)	0.0478 (16)
C13	0.0886 (7)	0.3852 (4)	0.4265 (4)	0.0499 (16)
C14	0.0134 (6)	0.2848 (4)	0.4652 (4)	0.0479 (17)
C15	0.0894 (5)	0.1837 (4)	0.5273 (4)	0.0399 (14)
C20	0.6612 (6)	0.1207 (6)	0.6547 (5)	0.062 (2)
C21	0.6766 (5)	−0.0041 (7)	0.7271 (4)	0.060 (2)
C22	0.8069 (6)	−0.0505 (9)	0.7834 (5)	0.087 (3)
C23	0.8190 (8)	−0.1655 (10)	0.8424 (6)	0.107 (4)
C24	0.7046 (8)	−0.2313 (8)	0.8433 (6)	0.091 (3)
C25	0.5746 (7)	−0.1810 (6)	0.7860 (5)	0.0656 (19)
C30	0.4113 (7)	0.2256 (6)	0.7491 (5)	0.072 (2)
C31A	0.3633 (8)	0.1406 (6)	0.8485 (6)	0.052 (2)	0.796 (10)
C32	0.2118 (6)	−0.0179 (5)	0.9083 (4)	0.0491 (17)
C31B	0.249 (3)	0.186 (2)	0.804 (2)	0.0520*	0.204 (10)
S1A	0.0681 (4)	0.7195 (3)	0.1578 (3)	0.0424 (5)*	0.406 (3)
S1B	0.1084 (6)	0.7000 (5)	0.1409 (4)	0.0424 (5)*	0.317 (3)
S1C	0.1557 (6)	0.6540 (5)	0.1225 (4)	0.0424 (5)*	0.277 (2)
F11A	0.3652 (11)	0.6811 (9)	0.0675 (8)	0.0676 (10)*	0.406 (3)
F11B	0.3711 (13)	0.6478 (11)	0.0193 (10)	0.0676 (10)*	0.317 (3)
F11C	0.4225 (14)	0.7347 (10)	0.0638 (10)	0.0676 (10)*	0.277 (2)
F12A	0.2442 (10)	0.5173 (7)	0.1392 (8)	0.0676 (10)*	0.406 (3)
F12B	0.2392 (13)	0.5039 (9)	0.0857 (10)	0.0676 (10)*	0.317 (3)
F12C	0.3896 (14)	0.6040 (11)	−0.0334 (9)	0.0676 (10)*	0.277 (2)
F13A	0.3107 (10)	0.6197 (8)	0.2566 (7)	0.0676 (10)*	0.406 (3)
F13B	0.3541 (13)	0.5658 (10)	0.2048 (9)	0.0676 (10)*	0.317 (3)
F13C	0.4343 (14)	0.5482 (10)	0.1434 (10)	0.0676 (10)*	0.277 (2)
O11A	0.0328 (15)	0.7324 (14)	0.0440 (9)	0.0504 (8)*	0.406 (3)
O11B	0.0122 (18)	0.7247 (17)	0.0543 (12)	0.0504 (8)*	0.317 (3)
O11C	0.0860 (16)	0.7531 (11)	0.0369 (10)	0.0504 (8)*	0.277 (2)
O12A	0.0895 (11)	0.8312 (7)	0.1769 (8)	0.0504 (8)*	0.406 (3)
O12B	0.1617 (14)	0.8078 (9)	0.1602 (10)	0.0504 (8)*	0.317 (3)
O12C	0.1420 (14)	0.6816 (11)	0.2359 (9)	0.0504 (8)*	0.277 (2)
O13A	−0.0326 (10)	0.6617 (9)	0.2462 (8)	0.0504 (8)*	0.406 (3)
O13B	0.0126 (13)	0.6438 (11)	0.2499 (10)	0.0504 (8)*	0.317 (3)
O13C	0.1006 (14)	0.5460 (10)	0.1245 (10)	0.0504 (8)*	0.277 (2)
C1A	0.2616 (8)	0.6313 (6)	0.1619 (6)	0.0100 (10)*	0.406 (3)
C1B	0.2757 (10)	0.6076 (8)	0.1203 (8)	0.0100 (10)*	0.317 (3)
C1C	0.3633 (11)	0.6350 (9)	0.0679 (9)	0.0100 (10)*	0.277 (2)
N41A	0.6537 (14)	0.4641 (11)	0.3435 (9)	0.065 (3)*	0.668 (12)
C42A	0.7418 (11)	0.4465 (8)	0.2769 (8)	0.047 (2)*	0.668 (12)
C43A	0.8625 (12)	0.4277 (9)	0.1746 (8)	0.068 (3)*	0.668 (12)
N41B	0.675 (3)	0.462 (2)	0.366 (2)	0.0650*	0.332 (12)
C42B	0.712 (2)	0.4622 (17)	0.2477 (17)	0.0470*	0.332 (12)
C43B	0.758 (2)	0.4476 (18)	0.1342 (16)	0.0680*	0.332 (12)
H10A	0.55190	0.24010	0.47860	0.0570*
H12	0.29230	0.44830	0.42690	0.0570*
H13	0.03800	0.45600	0.38300	0.0600*
H10B	0.49280	0.34070	0.55580	0.0570*
H15	0.03790	0.11490	0.55330	0.0480*
H20A	0.70960	0.17310	0.68820	0.0740*
H20B	0.71910	0.11820	0.57600	0.0740*
H22	0.88600	−0.00280	0.78070	0.1050*
H23	0.90620	−0.19930	0.88240	0.1290*
H24	0.71260	−0.31220	0.88310	0.1090*
H25	0.49470	−0.22770	0.78780	0.0780*
H30A	0.48440	0.27180	0.76820	0.0870*	0.796 (10)
H30B	0.31660	0.28250	0.72740	0.0870*	0.796 (10)
H31A	0.29970	0.18140	0.90980	0.0620*	0.796 (10)
H31B	0.45690	0.08910	0.87830	0.0620*	0.796 (10)
H32A	0.30320	−0.06170	0.94450	0.0740*
H32B	0.15870	−0.07440	0.88520	0.0740*
H32C	0.13720	0.02410	0.96330	0.0740*
H14	−0.08980	0.28600	0.44880	0.0570*
H30C	0.39570	0.31380	0.72430	0.0870*	0.204 (10)
H30D	0.48180	0.20460	0.80840	0.0870*	0.204 (10)
H31C	0.21750	0.20470	0.88150	0.0620*	0.204 (10)
H31D	0.16720	0.22860	0.75600	0.0620*	0.204 (10)
H43A	0.85150	0.49870	0.11310	0.1010*	0.668 (12)
H43B	0.84640	0.35770	0.14770	0.1010*	0.668 (12)
H43C	0.96900	0.41450	0.19550	0.1010*	0.668 (12)
H43D	0.86990	0.45670	0.10990	0.1010*	0.332 (12)
H43E	0.69300	0.50820	0.08470	0.1010*	0.332 (12)
H43F	0.74290	0.36750	0.12810	0.1010*	0.332 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0193 (3)	0.0420 (4)	0.0406 (4)	−0.0029 (2)	−0.0015 (2)	−0.0206 (3)
Cl1	0.0307 (5)	0.0394 (6)	0.0593 (7)	−0.0086 (4)	0.0035 (5)	−0.0180 (5)
O1	0.0196 (18)	0.054 (3)	0.046 (2)	−0.0053 (17)	0.0005 (16)	−0.030 (2)
O2	0.070 (2)	0.0389 (18)	0.052 (2)	−0.0120 (17)	0.0236 (18)	−0.0176 (15)
N1	0.0230 (16)	0.0366 (18)	0.043 (2)	−0.0108 (14)	0.0030 (14)	−0.0162 (15)
N2	0.031 (2)	0.079 (3)	0.054 (2)	0.013 (2)	−0.0138 (18)	−0.040 (2)
N3	0.0300 (19)	0.066 (3)	0.053 (2)	−0.0185 (18)	0.0039 (16)	−0.037 (2)
C10	0.033 (2)	0.055 (3)	0.063 (3)	−0.023 (2)	0.011 (2)	−0.032 (2)
C11	0.036 (2)	0.039 (2)	0.043 (2)	−0.0148 (19)	0.0118 (18)	−0.0243 (19)
C12	0.052 (3)	0.038 (2)	0.052 (3)	−0.016 (2)	0.014 (2)	−0.017 (2)
C13	0.062 (3)	0.037 (2)	0.048 (3)	−0.003 (2)	−0.002 (2)	−0.012 (2)
C14	0.040 (3)	0.046 (3)	0.060 (3)	−0.006 (2)	−0.011 (2)	−0.013 (2)
C15	0.029 (2)	0.037 (2)	0.055 (3)	−0.0070 (18)	−0.0044 (19)	−0.012 (2)
C20	0.028 (2)	0.118 (5)	0.057 (3)	−0.026 (3)	−0.004 (2)	−0.043 (3)
C21	0.025 (2)	0.120 (5)	0.044 (3)	−0.001 (3)	−0.006 (2)	−0.040 (3)
C22	0.029 (3)	0.192 (9)	0.043 (3)	−0.007 (4)	−0.006 (2)	−0.035 (4)
C23	0.032 (3)	0.216 (11)	0.050 (4)	0.020 (5)	−0.006 (3)	−0.012 (5)
C24	0.059 (4)	0.135 (7)	0.054 (4)	0.040 (4)	−0.011 (3)	−0.012 (4)
C25	0.052 (3)	0.082 (4)	0.058 (3)	0.024 (3)	−0.014 (3)	−0.027 (3)
C30	0.060 (3)	0.101 (5)	0.075 (4)	−0.040 (3)	0.025 (3)	−0.066 (4)
C31A	0.056 (4)	0.059 (4)	0.050 (4)	−0.020 (3)	0.007 (3)	−0.034 (3)
C32	0.047 (3)	0.048 (3)	0.048 (3)	−0.010 (2)	0.009 (2)	−0.012 (2)

Geometric parameters (Å, º)

Fe1—Cl1	2.2751 (13)	C12—C13	1.382 (8)
Fe1—O1	1.7801 (7)	C13—C14	1.386 (7)
Fe1—O2	2.305 (4)	C14—C15	1.370 (7)
Fe1—N1	2.132 (4)	C20—C21	1.511 (10)
Fe1—N2	2.135 (5)	C21—C22	1.390 (8)
Fe1—N3	2.183 (4)	C22—C23	1.359 (14)
S1A—O12A	1.414 (9)	C23—C24	1.357 (12)
S1A—O13A	1.377 (10)	C24—C25	1.401 (10)
S1A—C1A	1.799 (8)	C30—C31A	1.421 (9)
S1A—O11A	1.433 (11)	C30—C31B	1.54 (3)
S1B—O11B	1.407 (16)	C10—H10B	0.9900
S1B—O13B	1.500 (13)	C10—H10A	0.9900
S1B—C1B	1.649 (11)	C12—H12	0.9500
S1B—O12B	1.488 (12)	C13—H13	0.9500
S1C—O12C	1.452 (12)	C14—H14	0.9500
S1C—O13C	1.414 (13)	C15—H15	0.9500
S1C—C1C	1.787 (11)	C20—H20A	0.9900
S1C—O11C	1.484 (14)	C20—H20B	0.9900
F11A—C1A	1.397 (12)	C22—H22	0.9500
F11B—C1B	1.377 (15)	C23—H23	0.9500
F11C—C1C	1.336 (16)	C24—H24	0.9500
F12A—C1A	1.447 (11)	C25—H25	0.9500
F12B—C1B	1.461 (14)	C30—H30C	0.9900
F12C—C1C	1.317 (15)	C30—H30A	0.9900
F13A—C1A	1.265 (11)	C30—H30B	0.9900
F13B—C1B	1.288 (14)	C30—H30D	0.9900
F13C—C1C	1.340 (16)	C31A—H31B	0.9900
O2—C31B	1.35 (2)	C31A—H31A	0.9900
O2—C32	1.427 (6)	C31B—H31D	0.9900
O2—C31A	1.515 (8)	C31B—H31C	0.9800
N1—C11	1.343 (6)	C32—H32C	0.9800
N1—C15	1.347 (6)	C32—H32B	0.9800
N2—C25	1.347 (8)	C32—H32A	0.9800
N2—C21	1.328 (7)	C42A—C43A	1.488 (14)
N3—C30	1.487 (7)	C42B—C43B	1.39 (3)
N3—C10	1.478 (6)	C43A—H43A	0.9800
N3—C20	1.489 (7)	C43A—H43B	0.9800
N41A—C42A	1.027 (15)	C43A—H43C	0.9800
N41B—C42B	1.40 (3)	C43B—H43D	0.9800
C10—C11	1.502 (6)	C43B—H43E	0.9800
C11—C12	1.379 (7)	C43B—H43F	0.9800
Fe1···H10A^i	3.5100	N3···O1	2.936 (4)
Cl1···O1	3.1785 (12)	N3···C31B	2.55 (3)
Cl1···O2	3.167 (4)	N3···N1	2.672 (5)
Cl1···N1	3.396 (4)	N3···C31A	2.434 (8)
Cl1···N2	3.452 (5)	N3···C21	2.470 (8)
Cl1···C15	3.536 (5)	N41A···C10	3.336 (13)
Cl1···C22^ii	3.543 (6)	N41B···C10	3.29 (2)
Cl1···C25	3.615 (6)	N41B···C12^vi	3.41 (2)
Cl1···C32	3.385 (5)	N1···H30B	2.8900
Cl1···H15	2.9600	N1···H31D	2.5800
Cl1···H22^ii	3.1000	N2···H31B	2.7600
Cl1···H25	3.0600	N41A···H10A	2.9300
Cl1···H32B	2.7600	N41A···H10B^vi	2.7900
Cl1···H10A^i	2.8200	N41A···H30C^vi	2.5000
Cl1···H14^iii	3.0700	N41A···H10B	2.8800
Cl1···H20B^i	2.8500	N41B···H10A	2.9200
S1A···O2^iv	3.457 (5)	N41B···H14^ix	2.7600
F11A···O12A	2.961 (14)	N41B···H10B	2.7800
F11A···O11A	2.890 (17)	N41B···H10B^vi	2.7300
F11B···O11B	3.05 (2)	C1C···F12C^vii	3.225 (16)
F11B···O12B	2.934 (17)	C10···N41B	3.29 (2)
F11C···C25^v	3.358 (13)	C10···N41A	3.336 (13)
F11C···C30^vi	3.055 (13)	C11···C31B	3.37 (2)
F11C···C24^v	3.264 (14)	C12···F13B	3.370 (12)
F11C···O12C	2.948 (17)	C12···N41B^vi	3.41 (2)
F11C···O11C	2.962 (19)	C12···F13A	3.290 (10)
F12A···C24^i	3.224 (12)	C13···C13^iv	3.483 (7)
F12A···O11A	2.953 (17)	C13···O13B	3.303 (13)
F12A···O13A	2.920 (13)	C14···C42A^ii	3.567 (11)
F12B···C24^i	3.054 (14)	C20···O12B^vi	3.261 (13)
F12B···C43A^vii	3.310 (15)	C21···C31A	3.199 (9)
F12B···O13B	3.031 (16)	C22···O12B^vi	3.107 (15)
F12B···O11B	2.92 (2)	C22···O12A^vi	3.008 (13)
F12C···O11C	2.959 (18)	C22···Cl1^ix	3.543 (6)
F12C···C1C^vii	3.225 (16)	C23···O11B^x	3.217 (17)
F12C···F12C^vii	2.851 (18)	C23···O11A^x	3.221 (14)
F12C···C25^v	3.358 (13)	C24···F11C^xi	3.264 (14)
F12C···C43A^vii	3.133 (16)	C24···F12B^i	3.054 (14)
F12C···O13C	2.935 (17)	C24···F12A^i	3.224 (12)
F12C···F13C^vii	2.545 (17)	C25···F11C^xi	3.358 (13)
F13A···O13A	2.950 (13)	C25···C32	3.595 (8)
F13A···C30^vi	3.245 (11)	C25···F12C^xi	3.358 (13)
F13A···C12	3.290 (10)	C30···F11C^vi	3.055 (14)
F13A···O12A	2.918 (13)	C30···O13A^iv	3.297 (11)
F13B···O12B	2.977 (16)	C30···C42B^vi	3.58 (2)
F13B···O13B	2.916 (17)	C30···F13A^vi	3.245 (11)
F13B···C12	3.370 (12)	C31A···C21	3.199 (9)
F13C···F12C^vii	2.545 (17)	C31B···C11	3.37 (2)
F13C···C42A	3.274 (16)	C32···O12A^xi	3.399 (10)
F13C···O12C	2.882 (17)	C32···O12A^iv	3.240 (11)
F13C···O13C	2.953 (18)	C32···O11C^xi	3.040 (14)
F11C···H32A^v	2.6200	C32···C25	3.595 (8)
F12A···H24^i	2.4000	C32···O12B^xi	3.256 (12)
F12B···H24^i	2.1400	C42A···C14^ix	3.567 (11)
F12B···H43C^ii	2.7300	C42A···F13C	3.274 (16)
F12B···H43A^vii	2.6700	C42B···C30^vi	3.58 (2)
F12C···H25^v	2.7100	C43A···F12B^vii	3.310 (15)
F12C···H43B^vii	2.6000	C43A···O13B^ix	3.386 (16)
F13A···H20A^vi	2.6000	C43A···O13C^ix	2.593 (16)
F13A···H12	2.5200	C43A···F12C^vii	3.133 (16)
F13B···H12	2.7300	C11···H30B	2.5800
O1···N2^i	2.818 (5)	C11···H31D	2.9000
O1···N1^i	2.873 (4)	C11···H30C	2.9000
O1···Cl1	3.1785 (12)	C13···H43C^ii	3.0800
O1···N1	2.873 (4)	C20···H31B	2.9200
O1···N2	2.818 (5)	C21···H31B	2.6300
O1···N3	2.936 (4)	C21···H30D	2.9300
O1···C10	3.169 (6)	C23···H31A^xii	2.9500
O1···C11	3.353 (5)	C25···H32A	3.0600
O1···C20	3.206 (6)	C42A···H14^ix	2.8800
O1···C21	3.372 (5)	C42A···H30C^vi	2.8100
O1···C10^i	3.169 (6)	H10A···O1	2.8500
O1···C11^i	3.353 (5)	H10A···H20B	2.1500
O1···Cl1^i	3.1785 (12)	H10A···N41B	2.9200
O1···C21^i	3.372 (5)	H10A···N41A	2.9300
O1···N3^i	2.936 (4)	H10A···Cl1^i	2.8200
O1···C20^i	3.206 (6)	H10A···Fe1^i	3.5100
O2···S1A^iv	3.457 (5)	H10B···N41B^vi	2.7300
O2···N3	2.736 (5)	H10B···H30A	2.5000
O2···N2	2.877 (6)	H10B···N41A	2.8800
O2···N1	3.121 (5)	H10B···H12	2.5200
O2···O12A^iv	3.065 (11)	H10B···N41A^vi	2.7900
O2···C30	2.337 (8)	H10B···H30B	2.3800
O2···Cl1	3.167 (4)	H10B···N41B	2.7800
O11A···F12A	2.953 (17)	H10B···H30C	2.0300
O11A···C23^viii	3.221 (14)	H12···F13A	2.5200
O11A···F11A	2.890 (17)	H12···H10B	2.5200
O11B···C23^viii	3.217 (17)	H12···F13B	2.7300
O11B···F12B	2.92 (2)	H13···O13B	2.4000
O11B···F11B	3.05 (2)	H13···O13A	2.6200
O11C···F12C	2.959 (18)	H14···N41B^ii	2.7600
O11C···F11C	2.962 (19)	H14···C42A^ii	2.8800
O11C···C32^v	3.040 (14)	H14···Cl1^iii	3.0700
O12A···F11A	2.961 (14)	H15···Cl1	2.9600
O12A···C32^v	3.399 (10)	H20A···O12A^vi	2.5900
O12A···C22^vi	3.008 (13)	H20A···O12C^vi	2.7000
O12A···O2^iv	3.065 (11)	H20A···H22	2.4900
O12A···C32^iv	3.240 (11)	H20A···H30A	2.2400
O12A···F13A	2.918 (13)	H20A···H30D	2.2400
O12B···C22^vi	3.107 (15)	H20A···O12B^vi	2.3900
O12B···C20^vi	3.261 (13)	H20A···F13A^vi	2.6000
O12B···F11B	2.934 (17)	H20B···O1	2.9200
O12B···C32^v	3.256 (12)	H20B···H10A	2.1500
O12B···F13B	2.977 (16)	H20B···Cl1^i	2.8500
O12C···F11C	2.948 (17)	H22···Cl1^ix	3.1000
O12C···F13C	2.882 (17)	H22···H20A	2.4900
O13A···F12A	2.920 (13)	H22···O12B^vi	2.4600
O13A···F13A	2.950 (13)	H22···O12A^vi	2.2200
O13A···C30^iv	3.297 (11)	H23···O11A^x	2.3300
O13B···C43A^ii	3.386 (16)	H23···O11C^x	2.5600
O13B···F13B	2.916 (17)	H23···H43B^xiii	2.5800
O13B···C13	3.303 (13)	H23···O11B^x	2.3500
O13B···F12B	3.031 (16)	H24···F12B^i	2.1400
O13C···F12C	2.935 (17)	H24···O13C^i	2.9000
O13C···C43A^ii	2.593 (16)	H24···F12A^i	2.4000
O13C···F13C	2.953 (18)	H25···Cl1	3.0600
O1···H10A^i	2.8500	H25···F12C^xi	2.7100
O1···H20B	2.9200	H30A···H10B	2.5000
O1···H20B^i	2.9200	H30A···H20A	2.2400
O1···H10A	2.8500	H30B···H10B	2.3800
O11A···H23^viii	2.3300	H30B···N1	2.8900
O11A···H32B^v	2.8400	H30B···C11	2.5800
O11B···H43B^vii	2.8000	H30C···C11	2.9000
O11B···H23^viii	2.3500	H30C···C42A^vi	2.8100
O11C···H43B^vii	2.7300	H30C···H10B	2.0300
O11C···H23^viii	2.5600	H30C···N41A^vi	2.5000
O11C···H32B^v	2.4800	H30D···H20A	2.2400
O12A···H20A^vi	2.5900	H30D···C21	2.9300
O12A···H22^vi	2.2200	H31A···H32C	2.4100
O12A···H32C^iv	2.8800	H31A···C23^xii	2.9500
O12B···H20A^vi	2.3900	H31B···N2	2.7600
O12B···H22^vi	2.4600	H31B···C20	2.9200
O12B···H32A^v	2.8800	H31B···H32A	2.3000
O12C···H20A^vi	2.7000	H31B···C21	2.6300
O13A···H13	2.6200	H31C···H32C	2.2800
O13B···H13	2.4000	H31D···C11	2.9000
O13C···H43C^ii	2.0100	H31D···N1	2.5800
O13C···H43A^ii	2.3600	H32A···H31B	2.3000
O13C···H24^i	2.9000	H32A···O12B^xi	2.8800
N1···O2	3.121 (5)	H32A···F11C^xi	2.6200
N1···Cl1	3.396 (4)	H32A···C25	3.0600
N1···O1	2.873 (4)	H32B···Cl1	2.7600
N1···C30	3.238 (7)	H32B···O11A^xi	2.8400
N1···C10	2.415 (6)	H32B···O11C^xi	2.4800
N1···C31B	3.08 (2)	H32C···H32C^xiv	2.5000
N1···N3	2.672 (5)	H32C···H31A	2.4100
N2···C20	2.405 (8)	H32C···O12A^iv	2.8800
N2···O1	2.818 (5)	H32C···H31C	2.2800
N2···C31A	3.151 (8)	H43A···F12B^vii	2.6700
N2···Cl1	3.452 (5)	H43A···O13C^ix	2.3600
N2···C32	3.422 (7)	H43B···H23^xiii	2.5800
N2···C30	3.444 (8)	H43B···F12C^vii	2.6000
N2···O2	2.877 (6)	H43B···O11B^vii	2.8000
N2···N3	2.702 (6)	H43B···O11C^vii	2.7300
N3···C11	2.441 (6)	H43C···C13^ix	3.0800
N3···N2	2.702 (6)	H43C···F12B^ix	2.7300
N3···O2	2.736 (5)	H43C···O13C^ix	2.0100
Cl1—Fe1—O1	102.53 (4)	C12—C13—H13	121.00
Cl1—Fe1—O2	87.50 (11)	C14—C13—H13	121.00
Cl1—Fe1—N1	100.75 (10)	C15—C14—H14	120.00
Cl1—Fe1—N2	102.96 (13)	C13—C14—H14	120.00
Cl1—Fe1—N3	162.33 (10)	N1—C15—H15	119.00
O1—Fe1—O2	168.56 (11)	C14—C15—H15	119.00
O1—Fe1—N1	94.11 (10)	N3—C20—H20A	110.00
O1—Fe1—N2	91.59 (13)	H20A—C20—H20B	108.00
O1—Fe1—N3	95.09 (10)	N3—C20—H20B	109.00
O2—Fe1—N1	89.33 (13)	C21—C20—H20A	110.00
O2—Fe1—N2	80.67 (16)	C21—C20—H20B	109.00
O2—Fe1—N3	75.08 (14)	C21—C22—H22	121.00
N1—Fe1—N2	153.76 (16)	C23—C22—H22	121.00
N1—Fe1—N3	76.52 (14)	C22—C23—H23	121.00
N2—Fe1—N3	77.47 (16)	C24—C23—H23	121.00
O12A—S1A—C1A	103.5 (5)	C23—C24—H24	120.00
O13A—S1A—C1A	106.2 (5)	C25—C24—H24	120.00
O11A—S1A—O12A	110.2 (8)	C24—C25—H25	120.00
O11A—S1A—O13A	116.4 (7)	N2—C25—H25	120.00
O11A—S1A—C1A	107.1 (6)	N3—C30—H30C	109.00
O12A—S1A—O13A	112.5 (6)	N3—C30—H30A	109.00
O11B—S1B—O13B	107.0 (9)	N3—C30—H30B	109.00
O11B—S1B—C1B	116.4 (8)	C31A—C30—H30B	109.00
O11B—S1B—O12B	113.8 (10)	H30A—C30—H30B	108.00
O12B—S1B—O13B	109.1 (7)	C31B—C30—H30C	109.00
O12B—S1B—C1B	103.2 (6)	C31B—C30—H30D	109.00
O13B—S1B—C1B	107.0 (7)	H30C—C30—H30D	108.00
O11C—S1C—O13C	110.9 (8)	N3—C30—H30D	109.00
O11C—S1C—C1C	104.1 (7)	C31A—C30—H30A	109.00
O12C—S1C—O13C	113.4 (8)	C30—C31A—H31B	111.00
O11C—S1C—O12C	114.5 (8)	H31A—C31A—H31B	109.00
O12C—S1C—C1C	105.8 (7)	C30—C31A—H31A	111.00
O13C—S1C—C1C	107.3 (7)	O2—C31A—H31A	111.00
Fe1—O1—Fe1^i	180.00	O2—C31A—H31B	111.00
Fe1—O2—C31B	109.2 (10)	O2—C31B—H31D	110.00
Fe1—O2—C31A	110.7 (3)	C30—C31B—H31C	110.00
Fe1—O2—C32	125.6 (3)	C30—C31B—H31D	110.00
C31B—O2—C32	125.2 (11)	H31C—C31B—H31D	109.00
C31A—O2—C32	106.7 (4)	O2—C31B—H31C	110.00
Fe1—N1—C15	125.9 (3)	O2—C32—H32B	110.00
Fe1—N1—C11	114.6 (3)	O2—C32—H32C	110.00
C11—N1—C15	119.2 (4)	O2—C32—H32A	110.00
Fe1—N2—C25	125.8 (4)	H32A—C32—H32C	109.00
Fe1—N2—C21	115.8 (4)	H32B—C32—H32C	109.00
C21—N2—C25	118.4 (5)	H32A—C32—H32B	109.00
C10—N3—C20	111.7 (4)	S1A—C1A—F11A	108.2 (6)
C10—N3—C30	107.5 (4)	S1A—C1A—F12A	104.6 (6)
Fe1—N3—C30	112.2 (3)	S1A—C1A—F13A	113.1 (6)
Fe1—N3—C10	105.8 (3)	F11A—C1A—F12A	105.4 (7)
Fe1—N3—C20	106.2 (4)	F11A—C1A—F13A	113.0 (8)
C20—N3—C30	113.2 (4)	F12A—C1A—F13A	111.9 (7)
N3—C10—C11	110.0 (4)	S1B—C1B—F11B	112.2 (8)
N1—C11—C10	116.0 (4)	S1B—C1B—F12B	107.8 (7)
N1—C11—C12	121.7 (4)	S1B—C1B—F13B	118.7 (8)
C10—C11—C12	122.2 (4)	F11B—C1B—F12B	96.7 (9)
C11—C12—C13	119.2 (4)	F11B—C1B—F13B	112.6 (10)
C12—C13—C14	118.9 (5)	F12B—C1B—F13B	106.2 (9)
C13—C14—C15	119.4 (5)	S1C—C1C—F11C	110.1 (8)
N1—C15—C14	121.7 (4)	S1C—C1C—F12C	110.7 (8)
N3—C20—C21	110.8 (4)	S1C—C1C—F13C	107.1 (8)
N2—C21—C22	123.1 (7)	F11C—C1C—F12C	111.8 (10)
C20—C21—C22	121.1 (6)	F11C—C1C—F13C	107.1 (10)
N2—C21—C20	115.7 (5)	F12C—C1C—F13C	109.8 (10)
C21—C22—C23	118.7 (7)	N41A—C42A—C43A	175.8 (12)
C22—C23—C24	119.0 (7)	N41B—C42B—C43B	173 (2)
C23—C24—C25	120.6 (8)	C42A—C43A—H43A	109.00
N2—C25—C24	120.3 (6)	C42A—C43A—H43B	109.00
N3—C30—C31A	113.6 (6)	C42A—C43A—H43C	109.00
N3—C30—C31B	114.3 (10)	H43A—C43A—H43B	109.00
O2—C31A—C30	105.4 (5)	H43A—C43A—H43C	109.00
O2—C31B—C30	107.5 (16)	H43B—C43A—H43C	110.00
N3—C10—H10A	110.00	C42B—C43B—H43D	109.00
C11—C10—H10A	110.00	C42B—C43B—H43E	109.00
C11—C10—H10B	110.00	C42B—C43B—H43F	109.00
N3—C10—H10B	110.00	H43D—C43B—H43E	110.00
H10A—C10—H10B	108.00	H43D—C43B—H43F	110.00
C11—C12—H12	120.00	H43E—C43B—H43F	109.00
C13—C12—H12	120.00
Cl1—Fe1—O2—C31A	166.2 (3)	N2—Fe1—N3—C30	−94.2 (4)
Cl1—Fe1—O2—C32	35.9 (4)	Fe1—O2—C31A—C30	41.5 (6)
N1—Fe1—O2—C31A	−93.0 (4)	C32—O2—C31A—C30	−178.9 (5)
N1—Fe1—O2—C32	136.7 (4)	Fe1—N1—C11—C12	173.2 (4)
N2—Fe1—O2—C31A	62.7 (4)	Fe1—N1—C15—C14	−172.8 (3)
N2—Fe1—O2—C32	−67.7 (4)	C15—N1—C11—C10	−177.8 (4)
N3—Fe1—O2—C31A	−16.8 (3)	C15—N1—C11—C12	−0.3 (7)
N3—Fe1—O2—C32	−147.1 (4)	Fe1—N1—C11—C10	−4.4 (5)
Cl1—Fe1—N1—C11	−175.6 (3)	C11—N1—C15—C14	−0.1 (7)
Cl1—Fe1—N1—C15	−2.6 (4)	Fe1—N2—C21—C22	−178.6 (5)
O1—Fe1—N1—C11	−72.0 (3)	C25—N2—C21—C20	176.3 (5)
O1—Fe1—N1—C15	101.0 (3)	Fe1—N2—C21—C20	−1.8 (6)
O2—Fe1—N1—C11	97.1 (3)	Fe1—N2—C25—C24	178.0 (5)
O2—Fe1—N1—C15	−89.9 (4)	C21—N2—C25—C24	0.1 (9)
N2—Fe1—N1—C11	30.1 (5)	C25—N2—C21—C22	−0.5 (9)
N2—Fe1—N1—C15	−156.9 (4)	Fe1—N3—C20—C21	−40.0 (5)
N3—Fe1—N1—C11	22.3 (3)	C10—N3—C20—C21	−154.9 (5)
N3—Fe1—N1—C15	−164.7 (4)	C30—N3—C20—C21	83.6 (6)
Cl1—Fe1—N2—C21	−178.4 (4)	Fe1—N3—C30—C31A	40.3 (6)
Cl1—Fe1—N2—C25	3.6 (5)	C10—N3—C30—C31A	156.3 (5)
O1—Fe1—N2—C21	78.4 (4)	C20—N3—C30—C31A	−79.9 (6)
O1—Fe1—N2—C25	−99.6 (5)	Fe1—N3—C10—C11	42.7 (4)
O2—Fe1—N2—C21	−93.2 (4)	C20—N3—C10—C11	157.7 (4)
O2—Fe1—N2—C25	88.9 (5)	C30—N3—C10—C11	−77.5 (5)
N1—Fe1—N2—C21	−24.3 (6)	N3—C10—C11—C12	155.6 (4)
N1—Fe1—N2—C25	157.8 (4)	N3—C10—C11—N1	−26.9 (6)
N3—Fe1—N2—C21	−16.5 (4)	C10—C11—C12—C13	177.7 (4)
N3—Fe1—N2—C25	165.5 (5)	N1—C11—C12—C13	0.3 (7)
O1—Fe1—N3—C10	58.4 (3)	C11—C12—C13—C14	0.1 (7)
O1—Fe1—N3—C20	−60.4 (3)	C12—C13—C14—C15	−0.4 (7)
O1—Fe1—N3—C30	175.4 (3)	C13—C14—C15—N1	0.5 (7)
O2—Fe1—N3—C10	−127.6 (3)	N3—C20—C21—N2	29.3 (7)
O2—Fe1—N3—C20	113.6 (3)	N3—C20—C21—C22	−153.9 (6)
O2—Fe1—N3—C30	−10.6 (3)	C20—C21—C22—C23	−176.6 (6)
N1—Fe1—N3—C10	−34.7 (3)	N2—C21—C22—C23	0.1 (10)
N1—Fe1—N3—C20	−153.5 (3)	C21—C22—C23—C24	0.7 (11)
N1—Fe1—N3—C30	82.3 (3)	C22—C23—C24—C25	−1.1 (12)
N2—Fe1—N3—C10	148.9 (3)	C23—C24—C25—N2	0.7 (11)
N2—Fe1—N3—C20	30.1 (3)	N3—C30—C31A—O2	−53.6 (6)

Symmetry codes: (i) −x+1, −y, −z+1; (ii) x−1, y, z; (iii) −x, −y, −z+1; (iv) −x, −y+1, −z+1; (v) x, y+1, z−1; (vi) −x+1, −y+1, −z+1; (vii) −x+1, −y+1, −z; (viii) x−1, y+1, z−1; (ix) x+1, y, z; (x) x+1, y−1, z+1; (xi) x, y−1, z+1; (xii) −x+1, −y, −z+2; (xiii) −x+2, −y, −z+1; (xiv) −x, −y, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C10—H10A···Cl1^i	0.99	2.82	3.781 (5)	164
C32—H32B···Cl1	0.98	2.76	3.385 (5)	122

Symmetry code: (i) −x+1, −y, −z+1.