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The title compound, aqua­chloro{4,4′-di­bromo-2,2′-[o-phenylenebis­(nitrilo­methyl­idyne)]­diphenolato-O,N,N′,O′}iron(III)–chloro{4,4′-di­bromo-2,2′-[o-phenyl­enebis­(nitrilomethyli-dyne)]diphenolato-O,N,N′,O′}iron(III)–di­methyl­form­amide (1/1/1), [FeCl(C20H12Br2N2O2)][FeCl(C20H12Br2N2O2)(H2O)]·C3H7NO, contains one independent five-coordinate [FeCl(C20H12Br2N2O2)] monomer, one six-coordinate [FeCl(C20H12Br2N2O2)(H2O)] monomer and a non-coordinating di­methyl­form­amide solvent mol­ecule in the asymmetric unit. In the five-coordinate monomer, the Fe atom shows distorted square-pyramidal geometry, with the N and O atoms of the ligand at the base and the Cl atom at the apex of the pyramid. In the six-coordinate monomer, the Fe atom is in a distorted octahedral geometry and coordinated by the donor atoms of the tetrafunctional ligand in the horizontal plane, and the coordination sphere is completed by the O atom of the water mol­ecule and the Cl atom at the axial positions. The title compound contains intermolecular O—H...O hydrogen bonds. Apart from these hydrogen bonds, there are also intermolecular C—H...Cl and C—H...O contacts.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100008714/gs1097sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100008714/gs1097Isup2.hkl
Contains datablock I

CCDC reference: 150770

Computing details top

Data collection: CAD-4 Diffractometer Control Software (Enraf-Nonius, 1993); cell refinement: CAD-4 Diffractometer Control Software; data reduction: REDU4 (Stoe & Cie, 1991); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLUTON92 (Spek, 1992); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
[FeCl(C20H12N2O2)][FeCl(C20H12N2O2)H2O]·C3H7NOZ = 2
Mr = 1218.01F(000) = 1188
Triclinic, P1Dx = 1.885 Mg m3
a = 11.623 (2) ÅMo Kα radiation, λ = 0.71093 Å
b = 13.426 (3) ÅCell parameters from 25 reflections
c = 15.156 (2) Åθ = 3.0–13.3°
α = 76.44 (1)°µ = 4.60 mm1
β = 71.30 (1)°T = 303 K
γ = 75.16 (2)°Needle, black
V = 2135.4 (7) Å30.40 × 0.10 × 0.05 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
7911 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.025
Graphite monochromatorθmax = 25.5°, θmin = 1.4°
θ/2θ scansh = 1314
Absorption correction: empirical (using intensity measurements) via ψ scans (north et al., 1968)k = 1516
Tmin = 0.156, Tmax = 0.794l = 018
9150 measured reflections3 standard reflections every 90 min
7926 independent reflections intensity decay: 3.6%
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.121H-atom parameters constrained
S = 1.01Calculated w = 1/[σ2(Fo2) + (0.0126P)2 + 1.3469P]
where P = (Fo2 + 2Fc2)/3
7926 reflections(Δ/σ)max = 0.002
540 parametersΔρmax = 0.36 e Å3
0 restraintsΔρmin = 1.34 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
C10.5895 (2)0.8416 (2)0.19648 (17)0.0376 (5)
C20.5618 (3)0.8369 (2)0.27935 (19)0.0450 (6)
H20.55290.77390.28930.054*
C30.5480 (3)0.9249 (2)0.34462 (19)0.0504 (7)
H30.53210.92130.40000.060*
C40.5578 (3)1.0209 (2)0.32857 (19)0.0468 (6)
C50.5909 (2)1.0276 (2)0.25424 (19)0.0428 (6)
H50.60461.09070.24850.051*
C60.60558 (17)0.93825 (17)0.18335 (16)0.0281 (4)
C70.63854 (19)0.94838 (18)0.10442 (18)0.0344 (5)
H70.65561.01250.10480.041*
C80.68269 (17)0.89416 (17)0.04428 (16)0.0279 (4)
C90.6976 (2)0.99065 (19)0.05379 (18)0.0358 (5)
H90.68431.04930.00860.043*
C100.7318 (3)0.9985 (2)0.1299 (2)0.0461 (6)
H100.74381.06250.13510.055*
C110.7487 (3)0.9145 (2)0.1982 (2)0.0456 (6)
H110.76900.92220.25040.055*
C120.7356 (3)0.8167 (2)0.19018 (19)0.0414 (5)
H120.74790.75890.23640.050*
C130.70375 (19)0.80717 (18)0.11170 (16)0.0306 (4)
C140.7230 (2)0.62402 (19)0.14430 (18)0.0363 (5)
H140.76150.62500.18920.044*
C150.70860 (18)0.52477 (17)0.13592 (17)0.0313 (4)
C160.7342 (2)0.43837 (19)0.2038 (2)0.0429 (6)
H160.76460.44670.25090.052*
C170.7163 (2)0.34372 (19)0.20309 (19)0.0396 (5)
C180.6785 (3)0.3274 (2)0.1314 (2)0.0451 (6)
H180.66780.26140.13030.054*
C190.6568 (2)0.4097 (2)0.06121 (19)0.0430 (5)
H190.63240.39860.01220.052*
C200.6706 (2)0.50897 (18)0.06226 (17)0.0338 (5)
C210.0220 (2)0.64206 (17)0.06125 (15)0.0293 (4)
C220.0131 (2)0.64577 (17)0.01937 (16)0.0308 (4)
H220.02800.58510.02950.037*
C230.0264 (2)0.73486 (19)0.08421 (16)0.0338 (5)
H230.04970.73480.13750.041*
C240.0046 (2)0.82493 (17)0.06884 (15)0.0337 (5)
C250.0305 (2)0.82683 (18)0.00808 (16)0.0332 (5)
H250.04530.88850.01640.040*
C260.04462 (18)0.73498 (16)0.07551 (14)0.0258 (4)
C270.0795 (2)0.74462 (15)0.15439 (16)0.0319 (5)
H270.09410.80940.15490.038*
C280.12707 (17)0.69104 (16)0.30157 (14)0.0265 (4)
C290.1448 (3)0.7876 (2)0.30986 (18)0.0414 (5)
H290.13550.84500.26270.050*
C300.1753 (3)0.7983 (2)0.3861 (2)0.0457 (6)
H300.19040.86180.38960.055*
C310.1838 (2)0.7150 (2)0.45773 (16)0.0394 (5)
H310.20130.72360.51090.047*
C320.1670 (2)0.61966 (19)0.45266 (18)0.0373 (5)
H320.17550.56350.50100.045*
C330.13706 (18)0.60717 (16)0.37444 (15)0.0274 (4)
C340.1392 (2)0.42479 (18)0.41978 (16)0.0328 (5)
H340.16580.42890.47030.039*
C350.1263 (2)0.32462 (16)0.41260 (15)0.0298 (4)
C360.1529 (3)0.2424 (2)0.48497 (18)0.0432 (6)
H360.17790.25570.53280.052*
C370.1420 (3)0.14210 (19)0.48525 (18)0.0421 (6)
C380.1010 (3)0.1223 (2)0.4157 (2)0.0493 (7)
H380.09230.05500.41670.059*
C390.0732 (3)0.20162 (19)0.34563 (19)0.0415 (5)
H390.04630.18720.29930.050*
C400.0845 (2)0.30354 (19)0.34234 (16)0.0348 (5)
C410.4249 (7)0.5011 (6)0.2856 (5)0.133 (2)*
H410.39630.55980.24590.159*
C420.4987 (7)0.6138 (6)0.3465 (6)0.134 (2)*
C430.4802 (7)0.4209 (6)0.4389 (6)0.130 (2)*
N10.64745 (16)0.87646 (14)0.03096 (14)0.0297 (4)
N20.68773 (16)0.71265 (14)0.09546 (13)0.0293 (4)
N30.09279 (17)0.67244 (14)0.22516 (13)0.0310 (4)
N40.11733 (15)0.51043 (13)0.36256 (12)0.0262 (3)
N50.4683 (5)0.5056 (5)0.3613 (4)0.1257 (17)*
O10.6001 (2)0.75622 (14)0.13398 (13)0.0483 (4)
O20.64845 (17)0.58715 (13)0.00673 (12)0.0391 (4)
O30.02901 (18)0.55553 (13)0.12256 (12)0.0398 (4)
O40.0512 (2)0.37665 (14)0.27579 (14)0.0476 (5)
O60.4290 (2)0.41346 (19)0.27824 (16)0.0650 (6)
Cl10.40113 (5)0.75915 (5)0.08624 (5)0.04839 (17)
Cl20.14784 (5)0.57896 (5)0.33544 (4)0.04354 (16)
Br10.53132 (4)1.14127 (3)0.42098 (3)0.07280 (14)
Br20.74309 (4)0.22994 (2)0.30045 (3)0.06775 (13)
Br30.02725 (3)0.94973 (2)0.15805 (2)0.04942 (11)
Br40.17305 (5)0.03356 (2)0.58348 (3)0.07630 (15)
Fe10.59591 (3)0.73188 (2)0.00593 (2)0.03104 (11)
Fe20.05840 (3)0.52017 (2)0.24315 (2)0.03298 (11)
O50.25313 (18)0.48039 (16)0.17702 (14)0.0520 (5)
HO510.29010.53940.15020.062*
HO520.27560.44500.13740.062*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0539 (13)0.0325 (12)0.0307 (11)0.0120 (10)0.0152 (10)0.0049 (10)
C20.0670 (16)0.0353 (13)0.0367 (13)0.0124 (11)0.0214 (11)0.0011 (10)
C30.0792 (19)0.0444 (16)0.0335 (13)0.0177 (14)0.0224 (12)0.0019 (11)
C40.0576 (15)0.0356 (14)0.0392 (13)0.0092 (11)0.0135 (11)0.0087 (11)
C50.0526 (13)0.0356 (13)0.0433 (13)0.0176 (11)0.0187 (11)0.0051 (11)
C60.0249 (9)0.0223 (10)0.0366 (11)0.0034 (7)0.0060 (8)0.0086 (8)
C70.0313 (10)0.0264 (11)0.0433 (12)0.0051 (8)0.0115 (9)0.0007 (9)
C80.0242 (9)0.0219 (10)0.0384 (11)0.0019 (7)0.0118 (8)0.0054 (8)
C90.0418 (11)0.0234 (11)0.0401 (12)0.0048 (9)0.0088 (9)0.0069 (9)
C100.0561 (14)0.0311 (13)0.0565 (16)0.0138 (11)0.0150 (12)0.0128 (12)
C110.0580 (15)0.0392 (14)0.0470 (14)0.0069 (11)0.0255 (12)0.0088 (12)
C120.0602 (14)0.0300 (13)0.0368 (12)0.0040 (10)0.0197 (11)0.0079 (10)
C130.0327 (10)0.0283 (11)0.0325 (11)0.0081 (8)0.0122 (8)0.0015 (9)
C140.0374 (11)0.0354 (12)0.0446 (13)0.0102 (9)0.0195 (9)0.0081 (10)
C150.0263 (9)0.0216 (10)0.0444 (12)0.0031 (7)0.0117 (8)0.0017 (9)
C160.0542 (14)0.0241 (11)0.0607 (16)0.0138 (10)0.0339 (12)0.0056 (11)
C170.0333 (10)0.0255 (12)0.0535 (15)0.0019 (9)0.0126 (10)0.0021 (10)
C180.0597 (15)0.0247 (12)0.0500 (15)0.0081 (10)0.0116 (12)0.0097 (10)
C190.0563 (14)0.0296 (12)0.0434 (13)0.0093 (10)0.0114 (11)0.0091 (10)
C200.0348 (10)0.0253 (11)0.0355 (11)0.0017 (8)0.0073 (8)0.0058 (9)
C210.0421 (11)0.0196 (10)0.0222 (9)0.0033 (8)0.0073 (8)0.0009 (8)
C220.0411 (11)0.0185 (10)0.0354 (11)0.0004 (8)0.0194 (9)0.0034 (8)
C230.0407 (11)0.0309 (12)0.0303 (11)0.0099 (9)0.0111 (9)0.0010 (9)
C240.0492 (12)0.0219 (11)0.0262 (10)0.0029 (9)0.0118 (9)0.0004 (8)
C250.0452 (11)0.0205 (10)0.0311 (11)0.0060 (8)0.0063 (9)0.0053 (8)
C260.0297 (9)0.0226 (10)0.0241 (9)0.0059 (7)0.0078 (7)0.0005 (8)
C270.0437 (11)0.0118 (9)0.0399 (12)0.0076 (8)0.0094 (9)0.0043 (8)
C280.0262 (9)0.0229 (10)0.0278 (10)0.0005 (7)0.0018 (7)0.0130 (8)
C290.0646 (15)0.0284 (12)0.0373 (12)0.0170 (11)0.0162 (11)0.0054 (10)
C300.0615 (15)0.0324 (13)0.0498 (15)0.0073 (11)0.0193 (12)0.0161 (11)
C310.0568 (13)0.0422 (14)0.0259 (10)0.0109 (11)0.0146 (10)0.0127 (10)
C320.0508 (12)0.0233 (11)0.0380 (12)0.0068 (9)0.0171 (10)0.0007 (9)
C330.0332 (9)0.0189 (10)0.0285 (10)0.0001 (7)0.0070 (8)0.0086 (8)
C340.0381 (11)0.0299 (12)0.0345 (11)0.0052 (8)0.0171 (9)0.0047 (9)
C350.0401 (10)0.0194 (10)0.0284 (10)0.0020 (8)0.0088 (8)0.0065 (8)
C360.0674 (16)0.0337 (13)0.0307 (12)0.0095 (11)0.0200 (11)0.0012 (10)
C370.0634 (15)0.0233 (12)0.0350 (12)0.0021 (10)0.0195 (11)0.0006 (9)
C380.0843 (19)0.0198 (12)0.0445 (14)0.0139 (12)0.0194 (13)0.0003 (10)
C390.0642 (15)0.0232 (11)0.0452 (13)0.0080 (10)0.0248 (11)0.0081 (10)
C400.0465 (12)0.0275 (11)0.0293 (11)0.0066 (9)0.0129 (9)0.0001 (9)
N10.0345 (8)0.0207 (8)0.0367 (10)0.0052 (7)0.0143 (7)0.0040 (7)
N20.0319 (8)0.0230 (9)0.0331 (9)0.0065 (7)0.0077 (7)0.0053 (7)
N30.0394 (9)0.0231 (9)0.0317 (9)0.0078 (7)0.0095 (7)0.0057 (7)
N40.0329 (8)0.0189 (8)0.0251 (8)0.0014 (6)0.0104 (6)0.0011 (6)
O10.0863 (13)0.0273 (9)0.0369 (9)0.0142 (9)0.0251 (9)0.0016 (7)
O20.0618 (10)0.0232 (8)0.0306 (8)0.0011 (7)0.0137 (7)0.0081 (6)
O30.0711 (11)0.0228 (8)0.0325 (8)0.0144 (7)0.0210 (8)0.0027 (6)
O40.0853 (13)0.0262 (8)0.0483 (10)0.0171 (8)0.0444 (10)0.0047 (7)
O60.0713 (13)0.0618 (14)0.0563 (12)0.0114 (11)0.0125 (10)0.0432 (11)
Cl10.0367 (3)0.0357 (3)0.0686 (4)0.0056 (2)0.0101 (3)0.0086 (3)
Cl20.0448 (3)0.0468 (4)0.0390 (3)0.0073 (2)0.0180 (2)0.0001 (3)
Br10.1178 (3)0.0486 (2)0.0620 (2)0.02256 (19)0.0529 (2)0.01801 (16)
Br20.0942 (3)0.03172 (18)0.0806 (3)0.01445 (15)0.0456 (2)0.01674 (15)
Br30.0762 (2)0.02706 (16)0.04694 (18)0.01038 (13)0.03038 (14)0.00904 (12)
Br40.1405 (4)0.03148 (18)0.0678 (2)0.01640 (18)0.0608 (2)0.01534 (15)
Fe10.04282 (19)0.01812 (17)0.03405 (19)0.00424 (12)0.01543 (14)0.00315 (13)
Fe20.0534 (2)0.01874 (17)0.03040 (18)0.00679 (13)0.01992 (14)0.00041 (13)
O50.0582 (11)0.0463 (11)0.0461 (10)0.0063 (8)0.0086 (8)0.0235 (9)
Geometric parameters (Å, º) top
C1—O11.312 (3)C25—C261.416 (3)
C1—C21.412 (3)C25—H250.9300
C1—C61.423 (3)C26—C271.421 (3)
C2—C31.362 (4)C27—N31.287 (3)
C2—H20.9300C27—H270.9300
C3—C41.404 (4)C28—C331.390 (3)
C3—H30.9300C28—C291.403 (3)
C4—C51.330 (4)C28—N31.430 (3)
C4—Br11.905 (3)C29—C301.359 (4)
C5—C61.425 (4)C29—H290.9300
C5—H50.9300C30—C311.372 (4)
C6—C71.412 (3)C30—H300.9300
C7—N11.304 (3)C31—C321.366 (4)
C7—H70.9300C31—H310.9300
C8—C131.387 (3)C32—C331.394 (3)
C8—C91.395 (3)C32—H320.9300
C8—N11.415 (3)C33—N41.436 (3)
C9—C101.368 (4)C34—N41.290 (3)
C9—H90.9300C34—C351.423 (3)
C10—C111.360 (4)C34—H340.9300
C10—H100.9300C35—C361.412 (3)
C11—C121.397 (4)C35—C401.412 (3)
C11—H110.9300C36—C371.383 (4)
C12—C131.395 (3)C36—H360.9300
C12—H120.9300C37—C381.388 (4)
C13—N21.415 (3)C37—Br41.878 (2)
C14—N21.290 (3)C38—C391.371 (4)
C14—C151.424 (3)C38—H380.9300
C14—H140.9300C39—C401.396 (3)
C15—C161.398 (3)C39—H390.9300
C15—C201.400 (3)C40—O41.312 (3)
C16—C171.342 (4)C41—O61.195 (8)
C16—H160.9300C41—N51.413 (9)
C17—C181.374 (4)C41—H410.9300
C17—Br21.898 (3)C42—N51.532 (9)
C18—C191.377 (4)C43—N51.446 (9)
C18—H180.9300N1—Fe12.0918 (19)
C19—C201.386 (3)N2—Fe12.0715 (19)
C19—H190.9300N3—Fe22.1215 (19)
C20—O21.335 (3)N4—Fe22.0974 (17)
C21—O31.309 (3)O1—Fe11.8775 (18)
C21—C221.393 (3)O2—Fe11.8834 (17)
C21—C261.415 (3)O3—Fe21.8956 (17)
C22—C231.368 (3)O4—Fe21.8904 (18)
C22—H220.9300Cl1—Fe12.2356 (8)
C23—C241.382 (3)Cl2—Fe22.3926 (8)
C23—H230.9300Fe2—O52.142 (2)
C24—C251.360 (3)O5—HO510.943 (2)
C24—Br31.909 (2)O5—HO520.7897 (17)
O1—C1—C2118.7 (2)C30—C29—H29119.6
O1—C1—C6122.1 (2)C28—C29—H29119.6
C2—C1—C6119.3 (2)C29—C30—C31119.7 (2)
C3—C2—C1119.9 (3)C29—C30—H30120.1
C3—C2—H2120.1C31—C30—H30120.1
C1—C2—H2120.1C32—C31—C30121.4 (2)
C2—C3—C4120.3 (3)C32—C31—H31119.3
C2—C3—H3119.9C30—C31—H31119.3
C4—C3—H3119.9C31—C32—C33119.5 (2)
C5—C4—C3121.6 (3)C31—C32—H32120.3
C5—C4—Br1120.5 (2)C33—C32—H32120.3
C3—C4—Br1117.8 (2)C28—C33—C32119.82 (19)
C4—C5—C6120.2 (2)C28—C33—N4116.40 (18)
C4—C5—H5119.9C32—C33—N4123.8 (2)
C6—C5—H5119.9N4—C34—C35125.9 (2)
C7—C6—C1122.7 (2)N4—C34—H34117.1
C7—C6—C5118.9 (2)C35—C34—H34117.1
C1—C6—C5118.4 (2)C36—C35—C40118.9 (2)
N1—C7—C6126.3 (2)C36—C35—C34115.8 (2)
N1—C7—H7116.8C40—C35—C34125.2 (2)
C6—C7—H7116.8C37—C36—C35120.5 (2)
C13—C8—C9119.6 (2)C37—C36—H36119.8
C13—C8—N1115.64 (19)C35—C36—H36119.8
C9—C8—N1124.8 (2)C36—C37—C38120.1 (2)
C10—C9—C8119.6 (2)C36—C37—Br4120.4 (2)
C10—C9—H9120.2C38—C37—Br4119.45 (19)
C8—C9—H9120.2C39—C38—C37120.2 (2)
C11—C10—C9121.4 (2)C39—C38—H38119.9
C11—C10—H10119.3C37—C38—H38119.9
C9—C10—H10119.3C38—C39—C40121.4 (2)
C10—C11—C12120.3 (3)C38—C39—H39119.3
C10—C11—H11119.9C40—C39—H39119.3
C12—C11—H11119.9O4—C40—C39118.3 (2)
C13—C12—C11118.8 (2)O4—C40—C35122.7 (2)
C13—C12—H12120.6C39—C40—C35118.9 (2)
C11—C12—H12120.6O6—C41—N5112.4 (7)
C8—C13—C12120.2 (2)O6—C41—H41123.8
C8—C13—N2115.5 (2)N5—C41—H41123.8
C12—C13—N2124.3 (2)C7—N1—C8121.9 (2)
N2—C14—C15126.1 (2)C7—N1—Fe1124.31 (16)
N2—C14—H14117.0C8—N1—Fe1113.53 (14)
C15—C14—H14117.0C14—N2—C13121.24 (19)
C16—C15—C20118.0 (2)C14—N2—Fe1124.46 (15)
C16—C15—C14118.8 (2)C13—N2—Fe1114.22 (14)
C20—C15—C14123.2 (2)C27—N3—C28121.71 (18)
C17—C16—C15121.9 (2)C27—N3—Fe2124.09 (15)
C17—C16—H16119.0C28—N3—Fe2114.14 (14)
C15—C16—H16119.0C34—N4—C33121.51 (18)
C16—C17—C18120.5 (2)C34—N4—Fe2123.88 (15)
C16—C17—Br2120.8 (2)C33—N4—Fe2114.56 (13)
C18—C17—Br2118.71 (19)C41—N5—C43124.5 (6)
C17—C18—C19119.3 (2)C41—N5—C42108.4 (6)
C17—C18—H18120.4C43—N5—C42127.1 (6)
C19—C18—H18120.4C1—O1—Fe1132.97 (16)
C18—C19—C20121.3 (3)C20—O2—Fe1130.20 (14)
C18—C19—H19119.4C21—O3—Fe2133.71 (14)
C20—C19—H19119.4C40—O4—Fe2131.79 (15)
O2—C20—C19119.7 (2)O1—Fe1—O290.84 (8)
O2—C20—C15121.3 (2)O1—Fe1—N2148.96 (8)
C19—C20—C15119.0 (2)O2—Fe1—N287.64 (8)
O3—C21—C22120.1 (2)O1—Fe1—N187.32 (8)
O3—C21—C26122.0 (2)O2—Fe1—N1147.03 (8)
C22—C21—C26117.9 (2)N2—Fe1—N177.55 (7)
C23—C22—C21122.8 (2)O1—Fe1—Cl1111.18 (7)
C23—C22—H22118.6O2—Fe1—Cl1107.73 (6)
C21—C22—H22118.6N2—Fe1—Cl198.75 (5)
C22—C23—C24118.5 (2)N1—Fe1—Cl1103.58 (6)
C22—C23—H23120.7O4—Fe2—O3102.19 (7)
C24—C23—H23120.7O4—Fe2—N490.25 (7)
C25—C24—C23121.8 (2)O3—Fe2—N4165.61 (7)
C25—C24—Br3119.87 (17)O4—Fe2—N3167.63 (8)
C23—C24—Br3118.29 (17)O3—Fe2—N388.70 (7)
C24—C25—C26120.0 (2)N4—Fe2—N378.25 (7)
C24—C25—H25120.0O4—Fe2—O589.77 (9)
C26—C25—H25120.0O3—Fe2—O589.61 (8)
C21—C26—C25119.00 (19)N4—Fe2—O583.17 (7)
C21—C26—C27124.85 (19)N3—Fe2—O584.39 (8)
C25—C26—C27116.15 (19)O4—Fe2—Cl295.34 (7)
N3—C27—C26126.34 (19)O3—Fe2—Cl298.30 (6)
N3—C27—H27116.8N4—Fe2—Cl287.56 (5)
C26—C27—H27116.8N3—Fe2—Cl288.78 (6)
C33—C28—C29118.7 (2)O5—Fe2—Cl2169.44 (6)
C33—C28—N3116.27 (18)Fe2—O5—HO51112.99 (14)
C29—C28—N3124.9 (2)Fe2—O5—HO52118.32 (19)
C30—C29—C28120.8 (2)HO51—O5—HO52105.8 (2)
O1—C1—C2—C3178.8 (3)C9—C8—N1—C77.6 (3)
C6—C1—C2—C31.4 (4)C13—C8—N1—Fe113.5 (2)
C1—C2—C3—C41.9 (5)C9—C8—N1—Fe1166.89 (17)
C2—C3—C4—C55.9 (5)C15—C14—N2—C13178.2 (2)
C2—C3—C4—Br1177.7 (2)C15—C14—N2—Fe11.8 (3)
C3—C4—C5—C66.4 (4)C8—C13—N2—C14169.0 (2)
Br1—C4—C5—C6177.39 (18)C12—C13—N2—C1412.5 (3)
O1—C1—C6—C72.5 (4)C8—C13—N2—Fe114.3 (2)
C2—C1—C6—C7177.3 (2)C12—C13—N2—Fe1164.27 (19)
O1—C1—C6—C5179.2 (2)C26—C27—N3—C28179.32 (19)
C2—C1—C6—C51.0 (3)C26—C27—N3—Fe22.4 (3)
C4—C5—C6—C7178.8 (2)C33—C28—N3—C27179.25 (19)
C4—C5—C6—C12.9 (4)C29—C28—N3—C272.6 (3)
C1—C6—C7—N16.6 (3)C33—C28—N3—Fe22.1 (2)
C5—C6—C7—N1175.2 (2)C29—C28—N3—Fe2174.63 (18)
C13—C8—C9—C100.5 (3)C35—C34—N4—C33178.0 (2)
N1—C8—C9—C10179.9 (2)C35—C34—N4—Fe20.7 (3)
C8—C9—C10—C111.7 (4)C28—C33—N4—C34171.31 (18)
C9—C10—C11—C122.3 (4)C32—C33—N4—C347.5 (3)
C10—C11—C12—C130.7 (4)C28—C33—N4—Fe26.3 (2)
C9—C8—C13—C122.1 (3)C32—C33—N4—Fe2174.88 (17)
N1—C8—C13—C12178.2 (2)O6—C41—N5—C4318.1 (10)
C9—C8—C13—N2179.28 (18)O6—C41—N5—C42162.2 (6)
N1—C8—C13—N20.4 (3)C2—C1—O1—Fe1162.2 (2)
C11—C12—C13—C81.5 (4)C6—C1—O1—Fe118.1 (4)
C11—C12—C13—N2180.0 (2)C19—C20—O2—Fe1152.41 (19)
N2—C14—C15—C16170.1 (2)C15—C20—O2—Fe128.0 (3)
N2—C14—C15—C2010.4 (4)C22—C21—O3—Fe2173.87 (17)
C20—C15—C16—C174.0 (4)C26—C21—O3—Fe23.7 (3)
C14—C15—C16—C17176.4 (2)C39—C40—O4—Fe2176.7 (2)
C15—C16—C17—C183.8 (4)C35—C40—O4—Fe25.9 (4)
C15—C16—C17—Br2176.38 (19)C1—O1—Fe1—O2170.6 (3)
C16—C17—C18—C191.3 (4)C1—O1—Fe1—N283.8 (3)
Br2—C17—C18—C19178.92 (19)C1—O1—Fe1—N123.5 (3)
C17—C18—C19—C200.9 (4)C1—O1—Fe1—Cl180.0 (3)
C18—C19—C20—O2179.8 (2)C20—O2—Fe1—O1179.5 (2)
C18—C19—C20—C150.6 (4)C20—O2—Fe1—N230.5 (2)
C16—C15—C20—O2177.8 (2)C20—O2—Fe1—N193.1 (2)
C14—C15—C20—O21.7 (3)C20—O2—Fe1—Cl168.0 (2)
C16—C15—C20—C191.8 (3)C14—N2—Fe1—O1104.5 (2)
C14—C15—C20—C19178.7 (2)C13—N2—Fe1—O178.9 (2)
O3—C21—C22—C23177.6 (2)C14—N2—Fe1—O216.76 (19)
C26—C21—C22—C230.2 (3)C13—N2—Fe1—O2166.59 (15)
C21—C22—C23—C240.2 (3)C14—N2—Fe1—N1167.10 (19)
C22—C23—C24—C250.5 (4)C13—N2—Fe1—N116.25 (14)
C22—C23—C24—Br3178.52 (17)C14—N2—Fe1—Cl190.82 (18)
C23—C24—C25—C260.5 (3)C13—N2—Fe1—Cl185.83 (14)
Br3—C24—C25—C26178.52 (16)C7—N1—Fe1—O117.02 (19)
O3—C21—C26—C25177.5 (2)C8—N1—Fe1—O1168.69 (15)
C22—C21—C26—C250.2 (3)C7—N1—Fe1—O2104.4 (2)
O3—C21—C26—C271.5 (3)C8—N1—Fe1—O281.27 (19)
C22—C21—C26—C27179.2 (2)C7—N1—Fe1—N2169.74 (19)
C24—C25—C26—C210.2 (3)C8—N1—Fe1—N215.97 (13)
C24—C25—C26—C27179.0 (2)C7—N1—Fe1—Cl194.13 (18)
C21—C26—C27—N31.8 (3)C8—N1—Fe1—Cl180.17 (13)
C25—C26—C27—N3177.3 (2)C40—O4—Fe2—O3166.6 (2)
C33—C28—C29—C302.2 (4)C40—O4—Fe2—N46.2 (2)
N3—C28—C29—C30178.9 (2)C40—O4—Fe2—N315.3 (6)
C28—C29—C30—C312.8 (4)C40—O4—Fe2—O577.0 (2)
C29—C30—C31—C322.7 (4)C40—O4—Fe2—Cl293.7 (2)
C30—C31—C32—C331.9 (4)C21—O3—Fe2—O4179.9 (2)
C29—C28—C33—C321.5 (3)C21—O3—Fe2—N430.5 (4)
N3—C28—C33—C32178.37 (19)C21—O3—Fe2—N35.8 (2)
C29—C28—C33—N4179.63 (19)C21—O3—Fe2—O590.2 (2)
N3—C28—C33—N42.7 (3)C21—O3—Fe2—Cl282.8 (2)
C31—C32—C33—C281.3 (3)C34—N4—Fe2—O43.41 (18)
C31—C32—C33—N4179.9 (2)C33—N4—Fe2—O4179.09 (14)
N4—C34—C35—C36178.6 (2)C34—N4—Fe2—O3146.7 (3)
N4—C34—C35—C401.5 (4)C33—N4—Fe2—O330.8 (4)
C40—C35—C36—C372.1 (4)C34—N4—Fe2—N3172.00 (18)
C34—C35—C36—C37179.3 (2)C33—N4—Fe2—N35.50 (13)
C35—C36—C37—C382.0 (4)C34—N4—Fe2—O586.34 (17)
C35—C36—C37—Br4178.25 (19)C33—N4—Fe2—O591.16 (14)
C36—C37—C38—C391.1 (5)C34—N4—Fe2—Cl298.74 (17)
Br4—C37—C38—C39177.4 (2)C33—N4—Fe2—Cl283.76 (13)
C37—C38—C39—C400.4 (5)C27—N3—Fe2—O4156.8 (4)
C38—C39—C40—O4177.0 (3)C28—N3—Fe2—O426.0 (5)
C38—C39—C40—C350.5 (4)C27—N3—Fe2—O34.88 (18)
C36—C35—C40—O4176.1 (2)C28—N3—Fe2—O3178.00 (14)
C34—C35—C40—O40.9 (4)C27—N3—Fe2—N4178.78 (18)
C36—C35—C40—C391.3 (3)C28—N3—Fe2—N44.10 (13)
C34—C35—C40—C39178.2 (2)C27—N3—Fe2—O594.61 (18)
C6—C7—N1—C8179.27 (18)C28—N3—Fe2—O588.27 (14)
C6—C7—N1—Fe16.9 (3)C27—N3—Fe2—Cl293.45 (17)
C13—C8—N1—C7172.1 (2)C28—N3—Fe2—Cl283.67 (13)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C9—H9···Cl1i0.93 (1)2.75 (1)3.654 (2)165 (1)
C12—H12···Cl2ii0.93 (1)2.74 (1)3.643 (3)163 (1)
C14—H14···Cl2ii0.93 (1)2.63 (1)3.537 (3)165 (1)
C16—H16···Cl2ii0.93 (1)2.94 (1)3.777 (4)150 (1)
C32—H32···Cl2iii0.93 (1)2.74 (1)3.648 (2)167 (1)
C34—H34···Cl2iii0.93 (1)2.86 (1)3.731 (3)156 (1)
C2—H2···O6iv0.93 (1)2.44 (1)3.332 (4)161 (1)
C14—H14···O3ii0.93 (1)2.92 (1)3.364 (3)111 (1)
C41—H41···O50.93 (1)2.75 (1)3.062 (10)101 (1)
Symmetry codes: (i) x+1, y+2, z; (ii) x+1, y, z; (iii) x, y+1, z+1; (iv) x+1, y+1, z.
 

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