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Acta Cryst. (2009). E65, m1574    [ doi:10.1107/S1600536809047266 ]

Bis[N,N'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]-1[kappa]2N,N';2[kappa]2N,N'-tri-[mu]-trichlorido-1:2[kappa]6Cl:Cl-chlorido-1[kappa]Cl-tetrahydrofuran-2[kappa]O-dichromium(II) dichloromethane 4.5-solvate

S. Peitz, N. Peulecke, B. H. Müller, A. Spannenberg and U. Rosenthal

Abstract top

In the molecular structure of the title compound, [Cr2Cl4(C26H36N2)2(C4H8O)]·4.5CH2Cl2, the two CrII centers are bridged by three Cl atoms, forming a dinuclear complex. Each CrII center is coordinated by one chelating bis(2,6-diisopropylphenyl)ethane-1,2-diimine ligand via both N atoms. An additional chloride ion binds to one chromium center, whereas an additional tetrahydrofuran molecule coordinates to the second CrII center. The coordination geometry at each CrII center can be best described as distorted octahedral.

Comment top

Binuclear chromium complexes have been investigated concerning their structural and electronic features (Dietel et al., 2006). Additionally, chromium-chromium interactions are of great interest due to the features of metal-metal multiple bonds. (Wagner et al., 2009). With the same ligand used here, a binuclear chromium complex with the shortest metal-metal bond at that time was isolated (Kreisel et al., 2007).

We became interested in chromium complexes with this type of ligand during our studies on binuclear chromium complexes. Therefore, we wanted to examine the N,N'-chelating diimine ligand in combination with chromium in order to find differences and similarities in coordination chemistry compared to other ligands forming binuclear complexes. We deployed a simple preparation procedure that is described here, to obtain the complex for structural investigations. Depending on the solvent used for crystallization of the raw material, mono- or binuclear complexes can be formed out of the educts (Peitz et al., 2009).

The molecular structure of the title compound shows two chromium(II) centers that are bridged by three chlorine atoms to form a binuclear complex (Fig. 1). Each chromium is coordinated by one chelating diimine ligand, (i-Pr)2C6H3–NC(H)–C(H)N–C6H3(i-Pr)2, via both N atoms of each ligand. An additional chloride ion binds to one chromium center, whereas an additional THF molecule coordinates to the second chromium center. The coordination geometry at each chromium center can be best described as distorted octahedral. Cr1 deviates from the N1,C1,C2,N2 plane by 0.45 Å, Cr2 from the N3,C27,C28,N4 plane by 0.28 Å. The NCCN backbones of the ligands are twisted in an angle of 62.1 (1)° against each other. The asymmetric unit additionally contains 4.5 solvent molecules dichloromethane per dinuclear complex unit. The title compound was previously investigated by X-ray analysis but single crystals were obtained from a different solvent and besides two molecules [(C26H36N2)CrCl(µ-Cl)3Cr(THF)(C26H36N2)] they contained disordered diethyl ether molecules (space group P21/n; a = 15.3679 (15), b = 40.969 (4), c = 22.124 (2) Å, β = 108.121 (2)°).

Related literature top

For a different crystal structure of the title compound from diethylether, see: Kreisel et al. (2008). For binuclear chromium complexes, see: Dietel et al. (2006); Kreisel et al. (2007); Wagner et al. (2009). For a different product of the reaction described here, obtained by crystallization of the raw material from acetonitrile, see: Peitz et al. (2009).

Experimental top

CrCl2(THF)2 (1.50 g, 5.66 mmol) and N,N'-bis(2,6- diisopropylphenyl)ethane-1,2-diimine (2.13 g, 5.66 mmol) were dissolved in 20 ml of dichloromethane at room temperature and stirred over night. After removal of all volatiles in vacuum the residue was washed with small amounts of n-hexane to yield 3.05 g (93%) of green complex. Crystallization in dichloromethane/n-hexane (1:1) yielded dark-green single crystals suitable for X-ray analysis.

Refinement top

All H atoms were placed in idealized positions with d(C—H) = 0.99 (CH2), 0.98 (CH3) and 0.95–1.00 Å (CH) and refined using a riding model with Uiso(H) fixed at 1.5 Ueq(C) for CH3 and 1.2 Ueq(C) for CH2 and CH. All non-hydrogen atoms are refined anisotropically, except not fully occupied non-hydrogen atoms of the coordinated THF molecule which are refined isotropically with occupancies 0.64:0.36. Distance restraints (SADI in SHELXL) were used to improve the geometry of the disorded THF and the disordered CH2Cl2 molecule. It was also used to equalize two bonds within each of two aryl rings.

Computing details top

Data collection: X-AREA (Stoe & Cie, 2005); cell refinement: X-AREA (Stoe & Cie, 2005); data reduction: X-AREA (Stoe & Cie, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. Molecular structure of the title compound showing the atom-labelling scheme. Thermal ellipsoids are drawn at the 30% probability level. Hydrogen atoms are omitted for clarity. For the disordered THF molecule atoms with higher occupancy are shown. The asymmetric unit additionally contains solvent molecules which are not depicted.
Bis[N,N'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]- 1κ2N,N';2κ2N,N'-tri-µ-trichlorido- 1:2κ6Cl:Cl- chlorido-1κCl-tetrahydrofuran-2κO-dichromium(II) dichloromethane 4.5-solvate top
Crystal data top
[Cr2Cl4(C26H36N2)2(C4H8O)]·4.5CH2Cl2F(000) = 3028
Mr = 1453.21Dx = 1.302 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 13579 reflections
a = 18.2545 (6) Åθ = 1.5–27.1°
b = 15.4111 (4) ŵ = 0.80 mm−1
c = 27.3121 (7) ÅT = 200 K
β = 105.160 (2)°Prism, dark-green
V = 7416.1 (4) Å30.50 × 0.50 × 0.37 mm
Z = 4
Data collection top
STOE IPDS II
diffractometer		13785 independent reflections
Radiation source: fine-focus sealed tube9450 reflections with I > 2σ(I)
graphiteRint = 0.053
ω scansθmax = 25.5°, θmin = 1.5°
Absorption correction: numerical
(X-SHAPE and X-RED32; Stoe & Cie, 2005)		h = −22→22
Tmin = 0.672, Tmax = 0.810k = −18→18
94968 measured reflectionsl = −33→31
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)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.123H-atom parameters constrained
S = 0.93 w = 1/[σ2(Fo2) + (0.078P)2]
where P = (Fo2 + 2Fc2)/3
13785 reflections(Δ/σ)max = 0.001
747 parametersΔρmax = 0.84 e Å−3
20 restraintsΔρmin = −0.57 e Å−3
Crystal data top
[Cr2Cl4(C26H36N2)2(C4H8O)]·4.5CH2Cl2V = 7416.1 (4) Å3
Mr = 1453.21Z = 4
Monoclinic, P21/cMo Kα radiation
a = 18.2545 (6) ŵ = 0.80 mm−1
b = 15.4111 (4) ÅT = 200 K
c = 27.3121 (7) Å0.50 × 0.50 × 0.37 mm
β = 105.160 (2)°
Data collection top
STOE IPDS II
diffractometer		13785 independent reflections
Absorption correction: numerical
(X-SHAPE and X-RED32; Stoe & Cie, 2005)		9450 reflections with I > 2σ(I)
Tmin = 0.672, Tmax = 0.810Rint = 0.053
94968 measured reflectionsθmax = 25.5°
Refinement top
R[F2 > 2σ(F2)] = 0.044H-atom parameters constrained
wR(F2) = 0.123Δρmax = 0.84 e Å−3
S = 0.93Δρmin = −0.57 e Å−3
13785 reflectionsAbsolute structure: ?
747 parametersFlack parameter: ?
20 restraintsRogers parameter: ?
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*/UeqOcc. (<1)
C10.11225 (16)0.80860 (18)0.29570 (11)0.0283 (6)
H1A0.08230.85930.28630.034*
C20.10700 (16)0.75849 (18)0.33679 (12)0.0287 (6)
H2A0.07280.77260.35650.034*
C30.15377 (16)0.81698 (18)0.21974 (12)0.0300 (7)
C40.09725 (17)0.78284 (19)0.17878 (12)0.0333 (7)
C50.0907 (2)0.8165 (2)0.13071 (14)0.0444 (8)
H5A0.05310.79380.10280.053*
C60.13718 (19)0.8819 (2)0.12255 (14)0.0517 (10)
H6A0.13180.90390.08930.062*
C70.1914 (2)0.9151 (2)0.16265 (15)0.0494 (9)
H7A0.22320.96060.15670.059*
C80.20147 (18)0.8845 (2)0.21175 (13)0.0376 (8)
C90.26128 (19)0.9252 (2)0.25446 (16)0.0487 (9)
H9A0.26170.89300.28630.058*
C100.3407 (2)0.9179 (3)0.2458 (2)0.0756 (16)
H10A0.35230.85670.24140.113*
H10B0.37830.94180.27510.113*
H10C0.34230.95040.21530.113*
C110.2431 (2)1.0204 (3)0.26245 (18)0.0624 (11)
H11A0.19291.02440.26890.094*
H11B0.24331.05390.23200.094*
H11C0.28141.04390.29150.094*
C120.04300 (17)0.71206 (19)0.18585 (13)0.0359 (7)
H12A0.06280.68810.22080.043*
C130.0397 (2)0.6368 (2)0.14810 (15)0.0544 (10)
H13A0.09110.61470.15130.082*
H13B0.01820.65780.11340.082*
H13C0.00780.59020.15560.082*
C14−0.03609 (19)0.7484 (2)0.18194 (16)0.0532 (10)
H14A−0.03250.79630.20610.080*
H14B−0.06840.70260.18980.080*
H14C−0.05810.76970.14740.080*
C150.13473 (16)0.61857 (18)0.37644 (12)0.0291 (6)
C160.07189 (17)0.56534 (19)0.35457 (12)0.0329 (7)
C170.0601 (2)0.4920 (2)0.38173 (15)0.0482 (9)
H17A0.01860.45460.36760.058*
C180.1076 (3)0.4733 (3)0.42855 (16)0.0586 (11)
H18A0.09950.42220.44590.070*
C190.1666 (2)0.5273 (2)0.45041 (14)0.0506 (9)
H19A0.19800.51390.48310.061*
C200.18147 (18)0.6019 (2)0.42554 (12)0.0362 (7)
C210.24305 (19)0.6649 (2)0.45129 (12)0.0403 (8)
H21A0.26490.69040.42450.048*
C220.2082 (2)0.7392 (3)0.47484 (15)0.0583 (11)
H22A0.16670.76550.44890.087*
H22B0.24710.78320.48820.087*
H22C0.18860.71660.50250.087*
C230.3083 (2)0.6230 (3)0.49129 (15)0.0630 (11)
H23A0.33030.57580.47570.095*
H23B0.28890.59970.51890.095*
H23C0.34730.66670.50490.095*
C240.01653 (17)0.5850 (2)0.30430 (13)0.0351 (7)
H24A0.04030.62850.28610.042*
C25−0.0048 (2)0.5050 (2)0.27030 (15)0.0464 (9)
H25A0.04130.47900.26460.070*
H25B−0.03890.52220.23770.070*
H25C−0.03040.46260.28690.070*
C26−0.0562 (2)0.6249 (2)0.31290 (16)0.0497 (9)
H26A−0.04330.67650.33430.075*
H26B−0.08140.58230.32970.075*
H26C−0.09050.64120.28020.075*
C270.37043 (16)0.46030 (18)0.20108 (11)0.0283 (6)
H27A0.37430.43040.17140.034*
C280.43204 (16)0.46895 (18)0.24300 (11)0.0285 (6)
H28A0.48030.44570.24330.034*
C290.24730 (16)0.50720 (19)0.15721 (11)0.0283 (6)
C300.25609 (18)0.5725 (2)0.12378 (12)0.0344 (7)
C310.2010 (2)0.5803 (2)0.07764 (13)0.0460 (9)
H31A0.20620.62450.05450.055*
C320.1394 (2)0.5258 (2)0.06487 (13)0.0516 (9)
H32A0.10250.53250.03330.062*
C330.13153 (19)0.4614 (2)0.09806 (13)0.0430 (8)
H33A0.08920.42330.08890.052*
C340.18444 (17)0.45078 (19)0.14485 (12)0.0329 (7)
C350.17501 (18)0.3773 (2)0.17941 (13)0.0355 (7)
H35A0.20730.39050.21420.043*
C360.2038 (2)0.2920 (2)0.16180 (15)0.0502 (9)
H36A0.25640.29940.16020.075*
H36B0.17200.27670.12810.075*
H36C0.20120.24570.18590.075*
C370.09336 (19)0.3675 (2)0.18277 (15)0.0458 (9)
H37A0.07610.42230.19420.069*
H37B0.09080.32140.20700.069*
H37C0.06070.35240.14930.069*
C380.32372 (18)0.6347 (2)0.13481 (13)0.0368 (7)
H38A0.35360.62500.17070.044*
C390.3758 (2)0.6154 (3)0.10037 (16)0.0577 (10)
H39A0.41880.65590.10820.086*
H39B0.34730.62230.06480.086*
H39C0.39480.55580.10610.086*
C400.2986 (2)0.7296 (2)0.12971 (14)0.0490 (9)
H40A0.26560.74100.15210.073*
H40B0.27060.74140.09450.073*
H40C0.34330.76730.13920.073*
C410.48895 (16)0.54084 (18)0.31973 (12)0.0305 (7)
C420.53291 (16)0.6055 (2)0.30411 (13)0.0355 (7)
C430.60213 (18)0.6276 (2)0.33735 (16)0.0490 (9)
H43A0.63330.66990.32740.059*
C440.6262 (2)0.5894 (3)0.38420 (17)0.0582 (11)
H44A0.67420.60450.40600.070*
C450.5811 (2)0.5293 (2)0.39982 (15)0.0509 (10)
H45A0.59770.50520.43290.061*
C460.51160 (17)0.5033 (2)0.36812 (12)0.0352 (7)
C470.46645 (18)0.4333 (2)0.38578 (12)0.0344 (7)
H47A0.41470.43140.36170.041*
C480.5038 (2)0.3447 (2)0.38485 (14)0.0466 (9)
H48A0.50990.33360.35080.070*
H48B0.47170.29950.39370.070*
H48C0.55370.34420.40950.070*
C490.4573 (2)0.4510 (3)0.43872 (13)0.0520 (9)
H49A0.43340.50780.43920.078*
H49B0.50730.45070.46320.078*
H49C0.42540.40590.44780.078*
C500.50759 (18)0.65330 (19)0.25420 (13)0.0358 (7)
H50A0.45470.63410.23720.043*
C510.5571 (2)0.6329 (2)0.21852 (17)0.0537 (10)
H51A0.55790.57010.21310.081*
H51B0.60890.65350.23360.081*
H51C0.53640.66200.18590.081*
C520.5057 (2)0.7517 (2)0.26284 (15)0.0451 (9)
H52A0.47340.76420.28560.068*
H52B0.48510.78090.23030.068*
H52C0.55720.77260.27820.068*
C530.32147 (17)0.33239 (18)0.28926 (13)0.0347 (7)
H53A0.37550.32830.30840.042*0.637 (11)
H53B0.31780.32590.25260.042*0.637 (11)
H53C0.37720.33720.29500.042*0.363 (11)
H53D0.29900.31330.25390.042*0.363 (11)
C54A0.2745 (3)0.2634 (3)0.3068 (2)0.0399 (16)*0.637 (11)
H54A0.30480.21040.31820.048*0.637 (11)
H54B0.22900.24800.27950.048*0.637 (11)
C55A0.2527 (4)0.3075 (2)0.3508 (2)0.0470 (18)*0.637 (11)
H55A0.20750.28010.35780.056*0.637 (11)
H55B0.29510.30630.38200.056*0.637 (11)
C54B0.3016 (5)0.2697 (5)0.3268 (4)0.038 (3)*0.363 (11)
H54C0.29890.20930.31410.045*0.363 (11)
H54D0.33910.27280.36030.045*0.363 (11)
C55B0.2242 (5)0.3018 (2)0.3298 (5)0.041 (3)*0.363 (11)
H55C0.18370.28370.29980.049*0.363 (11)
H55D0.21180.28080.36100.049*0.363 (11)
C560.2358 (2)0.3993 (2)0.33100 (16)0.0473 (9)
H56A0.18250.40450.31060.057*0.637 (11)
H56B0.24460.44130.35940.057*0.637 (11)
H56C0.18710.42970.31690.057*0.363 (11)
H56D0.25780.41970.36620.057*0.363 (11)
N10.16121 (12)0.78254 (14)0.26992 (9)0.0253 (5)
N20.15262 (12)0.68918 (14)0.34728 (9)0.0244 (5)
N30.30513 (13)0.49636 (14)0.20455 (9)0.0245 (5)
N40.42064 (12)0.51140 (14)0.28312 (9)0.0252 (5)
O10.28868 (11)0.41535 (12)0.29936 (8)0.0286 (4)
Cl10.29709 (4)0.80183 (5)0.36299 (3)0.03575 (18)
Cl20.31971 (4)0.68646 (4)0.25774 (3)0.02920 (16)
Cl30.18000 (4)0.57077 (4)0.25873 (3)0.02682 (16)
Cl40.32064 (4)0.58807 (4)0.35821 (3)0.02876 (16)
Cr10.23158 (2)0.69493 (3)0.309904 (17)0.02299 (11)
Cr20.31100 (2)0.53728 (3)0.274554 (17)0.02229 (11)
C580.1798 (3)0.9680 (3)0.4190 (2)0.0871 (16)
H58A0.20900.97780.45460.105*
H58B0.20150.91660.40620.105*
Cl70.18933 (10)1.05833 (14)0.38280 (8)0.1275 (7)
Cl80.08513 (7)0.94725 (8)0.41733 (5)0.0792 (4)
C590.4061 (4)−0.0072 (4)0.4289 (3)0.110 (2)
H59A0.3688−0.04060.40280.132*
H59B0.4565−0.03460.43340.132*
Cl90.40933 (11)0.09914 (15)0.40844 (8)0.1363 (7)
Cl100.38101 (10)−0.01068 (14)0.48510 (6)0.1197 (6)
C600.5119 (3)0.2487 (3)0.09401 (19)0.0709 (13)
H60A0.56530.25330.11440.085*
H60B0.48970.19600.10510.085*
Cl110.46194 (10)0.33895 (10)0.10523 (6)0.0983 (5)
Cl120.50985 (11)0.23883 (15)0.03107 (7)0.1319 (7)
C610.2913 (4)0.2102 (5)0.4963 (3)0.087 (2)0.75
H61A0.34570.21100.51490.105*0.75
H61B0.28740.17930.46390.105*0.75
Cl130.26315 (18)0.31482 (15)0.48220 (9)0.1267 (9)0.75
Cl140.24382 (15)0.1508 (2)0.53092 (11)0.1330 (9)0.75
C570.0102 (3)0.1422 (3)0.0331 (3)0.109 (3)0.75
H57A−0.00940.1213−0.00220.130*0.38
H57B−0.02320.11900.05340.130*0.38
H57C−0.01650.10450.00470.130*0.37
H57D−0.01750.13880.05980.130*0.37
Cl50.10128 (19)0.10275 (16)0.05752 (8)0.1279 (9)0.75
Cl6A0.0066 (4)0.2544 (2)0.0336 (2)0.0962 (17)0.38
Cl6B0.0067 (6)0.2481 (3)0.01156 (19)0.114 (3)0.37
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0267 (14)0.0192 (13)0.0375 (17)0.0036 (11)0.0057 (12)−0.0012 (12)
C20.0257 (14)0.0226 (14)0.0375 (17)0.0015 (11)0.0079 (13)−0.0053 (13)
C30.0302 (15)0.0225 (14)0.0378 (17)0.0078 (12)0.0097 (13)0.0032 (12)
C40.0345 (16)0.0287 (15)0.0356 (17)0.0083 (13)0.0070 (14)0.0018 (13)
C50.051 (2)0.0391 (19)0.0396 (19)0.0096 (16)0.0060 (16)0.0052 (15)
C60.063 (2)0.051 (2)0.044 (2)0.0118 (19)0.0200 (19)0.0166 (18)
C70.049 (2)0.0405 (19)0.063 (3)0.0049 (16)0.0222 (19)0.0194 (18)
C80.0329 (16)0.0277 (16)0.052 (2)0.0050 (13)0.0106 (15)0.0115 (15)
C90.0369 (18)0.0398 (19)0.064 (2)−0.0119 (15)0.0041 (17)0.0189 (18)
C100.035 (2)0.033 (2)0.153 (5)−0.0033 (16)0.015 (2)−0.003 (3)
C110.045 (2)0.060 (3)0.080 (3)−0.0005 (18)0.012 (2)−0.013 (2)
C120.0362 (16)0.0291 (16)0.0370 (18)0.0000 (13)0.0003 (14)−0.0013 (13)
C130.063 (2)0.040 (2)0.052 (2)−0.0024 (18)0.0002 (19)−0.0084 (17)
C140.0385 (19)0.048 (2)0.070 (3)0.0004 (16)0.0084 (18)0.0021 (19)
C150.0330 (15)0.0246 (14)0.0330 (16)0.0058 (12)0.0145 (13)0.0014 (12)
C160.0364 (16)0.0251 (15)0.0417 (18)0.0003 (12)0.0180 (14)−0.0017 (13)
C170.059 (2)0.0343 (18)0.057 (2)−0.0086 (16)0.0258 (19)0.0038 (17)
C180.081 (3)0.042 (2)0.059 (3)−0.001 (2)0.028 (2)0.0199 (19)
C190.064 (2)0.049 (2)0.040 (2)0.0071 (19)0.0140 (18)0.0148 (17)
C200.0411 (17)0.0339 (17)0.0353 (18)0.0079 (13)0.0128 (14)0.0031 (14)
C210.0426 (18)0.0478 (19)0.0281 (17)0.0051 (15)0.0049 (14)−0.0005 (15)
C220.061 (2)0.061 (3)0.048 (2)0.007 (2)0.0053 (19)−0.016 (2)
C230.053 (2)0.082 (3)0.046 (2)0.011 (2)−0.0017 (19)0.007 (2)
C240.0346 (16)0.0270 (15)0.0449 (19)−0.0076 (13)0.0124 (14)−0.0034 (14)
C250.0438 (19)0.0405 (19)0.056 (2)−0.0106 (15)0.0160 (17)−0.0133 (17)
C260.0396 (19)0.043 (2)0.064 (2)0.0000 (15)0.0099 (18)−0.0086 (18)
C270.0343 (15)0.0219 (14)0.0321 (16)0.0007 (12)0.0148 (13)−0.0023 (12)
C280.0268 (14)0.0226 (14)0.0387 (17)0.0043 (11)0.0135 (13)0.0016 (13)
C290.0310 (15)0.0283 (15)0.0254 (15)0.0022 (12)0.0068 (12)−0.0032 (12)
C300.0400 (17)0.0340 (16)0.0309 (17)0.0021 (13)0.0123 (14)0.0003 (13)
C310.054 (2)0.049 (2)0.0330 (18)−0.0027 (17)0.0092 (16)0.0063 (16)
C320.052 (2)0.063 (2)0.0325 (19)−0.0046 (18)−0.0027 (16)0.0019 (18)
C330.0412 (18)0.0449 (19)0.0382 (19)−0.0081 (15)0.0024 (15)−0.0036 (16)
C340.0352 (16)0.0320 (16)0.0317 (17)−0.0023 (13)0.0091 (13)−0.0064 (13)
C350.0378 (17)0.0306 (16)0.0373 (18)−0.0057 (13)0.0084 (14)−0.0030 (14)
C360.058 (2)0.0347 (19)0.058 (2)−0.0009 (16)0.0138 (19)−0.0044 (17)
C370.0424 (19)0.044 (2)0.052 (2)−0.0117 (15)0.0149 (17)−0.0023 (17)
C380.0414 (17)0.0353 (17)0.0349 (17)−0.0031 (14)0.0122 (14)0.0066 (14)
C390.063 (2)0.058 (2)0.062 (3)−0.003 (2)0.034 (2)0.001 (2)
C400.061 (2)0.0380 (19)0.046 (2)−0.0025 (17)0.0093 (18)0.0079 (16)
C410.0255 (14)0.0257 (14)0.0380 (17)0.0048 (12)0.0044 (13)−0.0009 (13)
C420.0257 (15)0.0305 (16)0.050 (2)0.0010 (12)0.0099 (14)0.0006 (14)
C430.0293 (17)0.0399 (19)0.073 (3)−0.0046 (14)0.0045 (17)0.0051 (18)
C440.0334 (18)0.054 (2)0.073 (3)−0.0071 (17)−0.0111 (18)−0.001 (2)
C450.0426 (19)0.048 (2)0.050 (2)0.0053 (16)−0.0097 (17)0.0042 (18)
C460.0328 (16)0.0322 (16)0.0372 (18)0.0083 (13)0.0030 (14)0.0011 (14)
C470.0375 (16)0.0321 (16)0.0300 (16)0.0071 (13)0.0024 (13)0.0047 (13)
C480.052 (2)0.0364 (18)0.046 (2)0.0121 (16)0.0040 (17)0.0030 (16)
C490.063 (2)0.053 (2)0.037 (2)0.0117 (18)0.0082 (18)0.0021 (17)
C500.0317 (16)0.0276 (16)0.050 (2)0.0001 (13)0.0139 (14)0.0021 (14)
C510.053 (2)0.045 (2)0.073 (3)0.0095 (17)0.034 (2)0.012 (2)
C520.0410 (18)0.0303 (17)0.064 (2)−0.0002 (14)0.0132 (17)0.0022 (16)
C530.0394 (17)0.0208 (14)0.0463 (19)0.0051 (12)0.0155 (15)0.0010 (13)
C560.056 (2)0.0370 (19)0.062 (2)0.0029 (16)0.0383 (19)0.0086 (17)
N10.0235 (11)0.0173 (11)0.0332 (13)0.0006 (9)0.0039 (10)0.0007 (10)
N20.0236 (11)0.0206 (11)0.0277 (12)−0.0004 (9)0.0045 (10)−0.0035 (10)
N30.0274 (12)0.0202 (11)0.0270 (13)−0.0020 (9)0.0089 (10)−0.0008 (10)
N40.0242 (11)0.0202 (11)0.0310 (13)0.0022 (9)0.0069 (10)0.0030 (10)
O10.0327 (10)0.0211 (10)0.0356 (11)0.0031 (8)0.0153 (9)0.0027 (9)
Cl10.0334 (4)0.0273 (4)0.0410 (4)−0.0039 (3)−0.0003 (3)−0.0055 (3)
Cl20.0301 (3)0.0215 (3)0.0385 (4)0.0020 (3)0.0135 (3)0.0032 (3)
Cl30.0232 (3)0.0227 (3)0.0333 (4)0.0014 (3)0.0052 (3)−0.0037 (3)
Cl40.0309 (3)0.0269 (3)0.0268 (4)0.0074 (3)0.0046 (3)0.0000 (3)
Cr10.0216 (2)0.0182 (2)0.0281 (2)0.00189 (17)0.00455 (18)−0.00073 (18)
Cr20.0223 (2)0.0185 (2)0.0265 (2)0.00255 (17)0.00712 (18)0.00039 (18)
C580.063 (3)0.075 (3)0.111 (4)0.007 (2)0.001 (3)0.001 (3)
Cl70.1034 (12)0.1551 (17)0.1255 (14)−0.0021 (11)0.0324 (11)0.0440 (13)
Cl80.0656 (7)0.0764 (8)0.0899 (9)0.0062 (6)0.0102 (6)−0.0126 (7)
C590.098 (4)0.098 (4)0.137 (6)−0.005 (3)0.034 (4)−0.048 (4)
Cl90.1284 (14)0.1613 (18)0.1273 (15)−0.0241 (13)0.0480 (12)0.0590 (13)
Cl100.1108 (12)0.1592 (16)0.0853 (10)−0.0175 (11)0.0189 (9)0.0503 (11)
C600.055 (2)0.060 (3)0.095 (4)−0.003 (2)0.015 (2)0.004 (3)
Cl110.1274 (12)0.0849 (9)0.0944 (10)0.0328 (8)0.0499 (9)0.0142 (8)
Cl120.1228 (13)0.1706 (18)0.1001 (12)0.0383 (13)0.0251 (10)−0.0424 (12)
C610.078 (4)0.091 (5)0.099 (5)0.002 (4)0.035 (4)0.013 (4)
Cl130.186 (3)0.0968 (15)0.0962 (15)0.0382 (16)0.0347 (16)0.0019 (12)
Cl140.134 (2)0.156 (2)0.140 (2)−0.0201 (17)0.0911 (18)0.0088 (18)
C570.109 (6)0.147 (8)0.081 (5)−0.062 (6)0.045 (5)0.006 (5)
Cl50.218 (3)0.1073 (16)0.0804 (13)0.0387 (17)0.0786 (17)0.0059 (12)
Cl6A0.085 (3)0.091 (3)0.104 (5)−0.013 (2)0.009 (4)−0.027 (2)
Cl6B0.145 (5)0.133 (5)0.061 (3)−0.024 (4)0.020 (4)−0.017 (3)
Geometric parameters (Å, °) top
C1—N11.336 (4)C39—H39B0.9800
C1—C21.386 (4)C39—H39C0.9800
C1—H1A0.9500C40—H40A0.9800
C2—N21.339 (3)C40—H40B0.9800
C2—H2A0.9500C40—H40C0.9800
C3—C81.410 (4)C41—C461.402 (4)
C3—C41.410 (4)C41—C421.413 (4)
C3—N11.443 (4)C41—N41.452 (4)
C4—C51.388 (5)C42—C431.392 (4)
C4—C121.519 (4)C42—C501.512 (5)
C5—C61.372 (4)C43—C441.372 (6)
C5—H5A0.9500C43—H43A0.9500
C6—C71.369 (4)C44—C451.379 (6)
C6—H6A0.9500C44—H44A0.9500
C7—C81.388 (5)C45—C461.395 (4)
C7—H7A0.9500C45—H45A0.9500
C8—C91.510 (5)C46—C471.512 (5)
C9—C111.532 (5)C47—C491.523 (5)
C9—C101.534 (5)C47—C481.530 (4)
C9—H9A1.0000C47—H47A1.0000
C10—H10A0.9800C48—H48A0.9800
C10—H10B0.9800C48—H48B0.9800
C10—H10C0.9800C48—H48C0.9800
C11—H11A0.9800C49—H49A0.9800
C11—H11B0.9800C49—H49B0.9800
C11—H11C0.9800C49—H49C0.9800
C12—C141.526 (5)C50—C511.526 (5)
C12—C131.542 (5)C50—C521.536 (4)
C12—H12A1.0000C50—H50A1.0000
C13—H13A0.9800C51—H51A0.9800
C13—H13B0.9800C51—H51B0.9800
C13—H13C0.9800C51—H51C0.9800
C14—H14A0.9800C52—H52A0.9800
C14—H14B0.9800C52—H52B0.9800
C14—H14C0.9800C52—H52C0.9800
C15—C161.410 (4)C53—O11.468 (3)
C15—C201.412 (4)C53—C54A1.519 (3)
C15—N21.436 (4)C53—C54B1.520 (3)
C16—C171.399 (5)C53—H53A0.9900
C16—C241.508 (4)C53—H53B0.9900
C17—C181.375 (6)C53—H53C0.9900
C17—H17A0.9500C53—H53D0.9900
C18—C191.368 (6)C54A—C55A1.520 (3)
C18—H18A0.9500C54A—H54A0.9900
C19—C201.397 (5)C54A—H54B0.9900
C19—H19A0.9500C55A—C561.518 (3)
C20—C211.513 (5)C55A—H55A0.9900
C21—C221.531 (5)C55A—H55B0.9900
C21—C231.532 (5)C54B—C55B1.520 (3)
C21—H21A1.0000C54B—H54C0.9900
C22—H22A0.9800C54B—H54D0.9900
C22—H22B0.9800C55B—C561.518 (3)
C22—H22C0.9800C55B—H55C0.9900
C23—H23A0.9800C55B—H55D0.9900
C23—H23B0.9800C56—O11.475 (4)
C23—H23C0.9800C56—H56A0.9900
C24—C251.531 (4)C56—H56B0.9900
C24—C261.536 (5)C56—H56C0.9900
C24—H24A1.0000C56—H56D0.9900
C25—H25A0.9800N1—Cr11.983 (2)
C25—H25B0.9800N2—Cr11.974 (2)
C25—H25C0.9800N3—Cr21.989 (2)
C26—H26A0.9800N4—Cr21.994 (2)
C26—H26B0.9800O1—Cr22.0737 (19)
C26—H26C0.9800Cl1—Cr12.3107 (8)
C27—N31.341 (4)Cl2—Cr22.3579 (8)
C27—C281.386 (4)Cl2—Cr12.4153 (9)
C27—H27A0.9500Cl3—Cr22.3730 (8)
C28—N41.338 (4)Cl3—Cr12.4110 (8)
C28—H28A0.9500Cl4—Cr22.3778 (8)
C29—C301.395 (4)Cl4—Cr12.4441 (8)
C29—C341.409 (4)C58—Cl71.742 (6)
C29—N31.449 (4)C58—Cl81.747 (5)
C30—C311.397 (5)C58—H58A0.9900
C30—C381.530 (4)C58—H58B0.9900
C31—C321.373 (4)C59—Cl101.714 (7)
C31—H31A0.9500C59—Cl91.738 (7)
C32—C331.377 (4)C59—H59A0.9900
C32—H32A0.9500C59—H59B0.9900
C33—C341.395 (4)C60—Cl121.716 (5)
C33—H33A0.9500C60—Cl111.733 (5)
C34—C351.513 (4)C60—H60A0.9900
C35—C371.525 (5)C60—H60B0.9900
C35—C361.537 (5)C61—Cl131.705 (7)
C35—H35A1.0000C61—Cl141.708 (7)
C36—H36A0.9800C61—H61A0.9900
C36—H36B0.9800C61—H61B0.9900
C36—H36C0.9800C57—Cl6A1.730 (5)
C37—H37A0.9800C57—Cl6B1.731 (5)
C37—H37B0.9800C57—Cl51.732 (4)
C37—H37C0.9800C57—H57A0.9900
C38—C401.529 (5)C57—H57B0.9900
C38—C391.532 (5)C57—H57C0.9900
C38—H38A1.0000C57—H57D0.9900
C39—H39A0.9800
N1—C1—C2117.2 (2)C45—C46—C41117.6 (3)
N1—C1—H1A121.4C45—C46—C47119.4 (3)
C2—C1—H1A121.4C41—C46—C47123.0 (3)
N2—C2—C1116.6 (3)C46—C47—C49112.3 (3)
N2—C2—H2A121.7C46—C47—C48110.5 (3)
C1—C2—H2A121.7C49—C47—C48109.6 (3)
C8—C3—C4120.4 (3)C46—C47—H47A108.1
C8—C3—N1120.7 (3)C49—C47—H47A108.1
C4—C3—N1118.9 (3)C48—C47—H47A108.1
C5—C4—C3118.4 (3)C47—C48—H48A109.5
C5—C4—C12119.4 (3)C47—C48—H48B109.5
C3—C4—C12122.2 (3)H48A—C48—H48B109.5
C6—C5—C4121.6 (3)C47—C48—H48C109.5
C6—C5—H5A119.2H48A—C48—H48C109.5
C4—C5—H5A119.2H48B—C48—H48C109.5
C7—C6—C5119.6 (3)C47—C49—H49A109.5
C7—C6—H6A120.2C47—C49—H49B109.5
C5—C6—H6A120.2H49A—C49—H49B109.5
C6—C7—C8122.0 (3)C47—C49—H49C109.5
C6—C7—H7A119.0H49A—C49—H49C109.5
C8—C7—H7A119.0H49B—C49—H49C109.5
C7—C8—C3118.0 (3)C42—C50—C51112.5 (3)
C7—C8—C9119.4 (3)C42—C50—C52110.9 (3)
C3—C8—C9122.6 (3)C51—C50—C52110.0 (3)
C8—C9—C11111.6 (3)C42—C50—H50A107.7
C8—C9—C10111.8 (4)C51—C50—H50A107.7
C11—C9—C10110.0 (3)C52—C50—H50A107.7
C8—C9—H9A107.7C50—C51—H51A109.5
C11—C9—H9A107.7C50—C51—H51B109.5
C10—C9—H9A107.7H51A—C51—H51B109.5
C9—C10—H10A109.5C50—C51—H51C109.5
C9—C10—H10B109.5H51A—C51—H51C109.5
H10A—C10—H10B109.5H51B—C51—H51C109.5
C9—C10—H10C109.5C50—C52—H52A109.5
H10A—C10—H10C109.5C50—C52—H52B109.5
H10B—C10—H10C109.5H52A—C52—H52B109.5
C9—C11—H11A109.5C50—C52—H52C109.5
C9—C11—H11B109.5H52A—C52—H52C109.5
H11A—C11—H11B109.5H52B—C52—H52C109.5
C9—C11—H11C109.5O1—C53—C54A105.0 (3)
H11A—C11—H11C109.5O1—C53—C54B104.3 (4)
H11B—C11—H11C109.5O1—C53—H53A110.8
C4—C12—C14111.3 (3)C54A—C53—H53A110.8
C4—C12—C13111.6 (3)C54B—C53—H53A89.0
C14—C12—C13111.0 (3)O1—C53—H53B110.8
C4—C12—H12A107.6C54A—C53—H53B110.8
C14—C12—H12A107.6C54B—C53—H53B130.7
C13—C12—H12A107.6H53A—C53—H53B108.8
C12—C13—H13A109.5O1—C53—H53C110.9
C12—C13—H13B109.5C54A—C53—H53C130.0
H13A—C13—H13B109.5C54B—C53—H53C110.9
C12—C13—H13C109.5H53B—C53—H53C87.9
H13A—C13—H13C109.5O1—C53—H53D110.9
H13B—C13—H13C109.5C54A—C53—H53D88.6
C12—C14—H14A109.5C54B—C53—H53D110.9
C12—C14—H14B109.5H53A—C53—H53D126.8
H14A—C14—H14B109.5H53C—C53—H53D108.9
C12—C14—H14C109.5C53—C54A—C55A102.9 (3)
H14A—C14—H14C109.5C53—C54A—H54A111.2
H14B—C14—H14C109.5C55A—C54A—H54A111.2
C16—C15—C20121.3 (3)C53—C54A—H54B111.2
C16—C15—N2118.9 (3)C55A—C54A—H54B111.2
C20—C15—N2119.8 (3)H54A—C54A—H54B109.1
C17—C16—C15117.8 (3)C56—C55A—C54A101.9 (4)
C17—C16—C24119.1 (3)C56—C55A—H55A111.4
C15—C16—C24123.1 (3)C54A—C55A—H55A111.4
C18—C17—C16121.0 (3)C56—C55A—H55B111.4
C18—C17—H17A119.5C54A—C55A—H55B111.4
C16—C17—H17A119.5H55A—C55A—H55B109.3
C19—C18—C17120.7 (3)C55B—C54B—C53102.7 (5)
C19—C18—H18A119.6C55B—C54B—H54C111.2
C17—C18—H18A119.6C53—C54B—H54C111.2
C18—C19—C20121.3 (3)C55B—C54B—H54D111.2
C18—C19—H19A119.4C53—C54B—H54D111.2
C20—C19—H19A119.4H54C—C54B—H54D109.1
C19—C20—C15117.7 (3)C56—C55B—C54B101.3 (5)
C19—C20—C21121.2 (3)C56—C55B—H55C111.5
C15—C20—C21121.0 (3)C54B—C55B—H55C111.5
C20—C21—C22109.6 (3)C56—C55B—H55D111.5
C20—C21—C23113.9 (3)C54B—C55B—H55D111.5
C22—C21—C23110.3 (3)H55C—C55B—H55D109.3
C20—C21—H21A107.6O1—C56—C55A105.2 (3)
C22—C21—H21A107.6O1—C56—C55B105.2 (4)
C23—C21—H21A107.6O1—C56—H56A110.7
C21—C22—H22A109.5C55A—C56—H56A110.7
C21—C22—H22B109.5C55B—C56—H56A87.5
H22A—C22—H22B109.5O1—C56—H56B110.7
C21—C22—H22C109.5C55A—C56—H56B110.7
H22A—C22—H22C109.5C55B—C56—H56B131.1
H22B—C22—H22C109.5H56A—C56—H56B108.8
C21—C23—H23A109.5O1—C56—H56C110.7
C21—C23—H23B109.5C55A—C56—H56C131.1
H23A—C23—H23B109.5C55B—C56—H56C110.7
C21—C23—H23C109.5H56B—C56—H56C86.5
H23A—C23—H23C109.5O1—C56—H56D110.7
H23B—C23—H23C109.5C55A—C56—H56D87.5
C16—C24—C25113.2 (3)C55B—C56—H56D110.7
C16—C24—C26110.0 (3)H56A—C56—H56D127.7
C25—C24—C26108.8 (3)H56C—C56—H56D108.8
C16—C24—H24A108.3C1—N1—C3118.7 (2)
C25—C24—H24A108.3C1—N1—Cr1109.93 (19)
C26—C24—H24A108.3C3—N1—Cr1131.32 (19)
C24—C25—H25A109.5C2—N2—C15120.3 (2)
C24—C25—H25B109.5C2—N2—Cr1110.54 (19)
H25A—C25—H25B109.5C15—N2—Cr1128.58 (18)
C24—C25—H25C109.5C27—N3—C29116.0 (2)
H25A—C25—H25C109.5C27—N3—Cr2111.96 (19)
H25B—C25—H25C109.5C29—N3—Cr2131.64 (18)
C24—C26—H26A109.5C28—N4—C41115.3 (2)
C24—C26—H26B109.5C28—N4—Cr2111.59 (18)
H26A—C26—H26B109.5C41—N4—Cr2132.33 (19)
C24—C26—H26C109.5C53—O1—C56109.0 (2)
H26A—C26—H26C109.5C53—O1—Cr2127.10 (16)
H26B—C26—H26C109.5C56—O1—Cr2123.88 (16)
N3—C27—C28116.5 (3)Cr2—Cl2—Cr181.29 (3)
N3—C27—H27A121.8Cr2—Cl3—Cr181.07 (2)
C28—C27—H27A121.8Cr2—Cl4—Cr180.30 (3)
N4—C28—C27117.2 (2)N2—Cr1—N181.95 (10)
N4—C28—H28A121.4N2—Cr1—Cl192.03 (7)
C27—C28—H28A121.4N1—Cr1—Cl190.83 (7)
C30—C29—C34120.9 (3)N2—Cr1—Cl392.11 (7)
C30—C29—N3119.0 (3)N1—Cr1—Cl397.04 (7)
C34—C29—N3120.0 (3)Cl1—Cr1—Cl3171.55 (3)
C29—C30—C31118.3 (3)N2—Cr1—Cl2172.58 (7)
C29—C30—C38123.2 (3)N1—Cr1—Cl298.48 (8)
C31—C30—C38118.5 (3)Cl1—Cr1—Cl295.36 (3)
C32—C31—C30121.6 (3)Cl3—Cr1—Cl280.48 (3)
C32—C31—H31A119.2N2—Cr1—Cl499.39 (7)
C30—C31—H31A119.2N1—Cr1—Cl4178.63 (8)
C31—C32—C33119.6 (3)Cl1—Cr1—Cl488.84 (3)
C31—C32—H32A120.2Cl3—Cr1—Cl483.22 (3)
C33—C32—H32A120.2Cl2—Cr1—Cl480.24 (3)
C32—C33—C34121.4 (3)N3—Cr2—N481.34 (10)
C32—C33—H33A119.3N3—Cr2—O193.49 (9)
C34—C33—H33A119.3N4—Cr2—O193.29 (8)
C33—C34—C29118.2 (3)N3—Cr2—Cl296.39 (7)
C33—C34—C35119.6 (3)N4—Cr2—Cl295.80 (7)
C29—C34—C35122.1 (3)O1—Cr2—Cl2167.46 (6)
C34—C35—C37112.6 (3)N3—Cr2—Cl395.48 (7)
C34—C35—C36109.9 (3)N4—Cr2—Cl3176.21 (8)
C37—C35—C36110.7 (3)O1—Cr2—Cl388.96 (6)
C34—C35—H35A107.8Cl2—Cr2—Cl382.45 (3)
C37—C35—H35A107.8N3—Cr2—Cl4178.65 (7)
C36—C35—H35A107.8N4—Cr2—Cl497.66 (7)
C35—C36—H36A109.5O1—Cr2—Cl487.47 (6)
C35—C36—H36B109.5Cl2—Cr2—Cl482.78 (3)
H36A—C36—H36B109.5Cl3—Cr2—Cl485.48 (3)
C35—C36—H36C109.5Cl7—C58—Cl8112.1 (3)
H36A—C36—H36C109.5Cl7—C58—H58A109.2
H36B—C36—H36C109.5Cl8—C58—H58A109.2
C35—C37—H37A109.5Cl7—C58—H58B109.2
C35—C37—H37B109.5Cl8—C58—H58B109.2
H37A—C37—H37B109.5H58A—C58—H58B107.9
C35—C37—H37C109.5Cl10—C59—Cl9110.9 (3)
H37A—C37—H37C109.5Cl10—C59—H59A109.5
H37B—C37—H37C109.5Cl9—C59—H59A109.5
C40—C38—C30112.0 (3)Cl10—C59—H59B109.5
C40—C38—C39110.4 (3)Cl9—C59—H59B109.5
C30—C38—C39110.9 (3)H59A—C59—H59B108.0
C40—C38—H38A107.8Cl12—C60—Cl11112.0 (3)
C30—C38—H38A107.8Cl12—C60—H60A109.2
C39—C38—H38A107.8Cl11—C60—H60A109.2
C38—C39—H39A109.5Cl12—C60—H60B109.2
C38—C39—H39B109.5Cl11—C60—H60B109.2
H39A—C39—H39B109.5H60A—C60—H60B107.9
C38—C39—H39C109.5Cl13—C61—Cl14117.7 (5)
H39A—C39—H39C109.5Cl13—C61—H61A107.9
H39B—C39—H39C109.5Cl14—C61—H61A107.9
C38—C40—H40A109.5Cl13—C61—H61B107.9
C38—C40—H40B109.5Cl14—C61—H61B107.9
H40A—C40—H40B109.5H61A—C61—H61B107.2
C38—C40—H40C109.5Cl6A—C57—Cl5112.5 (5)
H40A—C40—H40C109.5Cl6B—C57—Cl5114.1 (5)
H40B—C40—H40C109.5Cl6A—C57—H57A109.1
C46—C41—C42121.6 (3)Cl6B—C57—H57A90.2
C46—C41—N4120.6 (3)Cl5—C57—H57A109.1
C42—C41—N4117.8 (3)Cl6A—C57—H57B109.1
C43—C42—C41117.8 (3)Cl6B—C57—H57B123.9
C43—C42—C50118.7 (3)Cl5—C57—H57B109.1
C41—C42—C50123.5 (3)H57A—C57—H57B107.8
C44—C43—C42121.2 (3)Cl6A—C57—H57C125.5
C44—C43—H43A119.4Cl6B—C57—H57C108.7
C42—C43—H43A119.4Cl5—C57—H57C108.7
C43—C44—C45120.3 (3)H57B—C57—H57C88.6
C43—C44—H44A119.8Cl6A—C57—H57D91.2
C45—C44—H44A119.8Cl6B—C57—H57D108.7
C44—C45—C46121.4 (3)Cl5—C57—H57D108.7
C44—C45—H45A119.3H57A—C57—H57D125.0
C46—C45—H45A119.3H57C—C57—H57D107.6
Acknowledgements top

This work was supported by the Leibniz-Institut für Katalyse e. V. an der Universität Rostock.

references
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