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Acta Cryst. (2007). E63, m2953-m2954    [ doi:10.1107/S1600536807055481 ]

[N,N'-Bis(3-aminopropyl)ethylenediamine]disaccharinatocadmium(II) 0.25-hydrate

H. Pasaoglu, G. Kastas, O. Z. Yesilel and O. Sahin

Abstract top

The asymmetric unit of the title compound, [Cd(C7H4NO3S)2(C8H22N4)]·0.25H2O, consists of two [Cd(sac)2(paen)] molecules [sac is saccharinate (C7H4NO3S) and paen is N,N'-bis(3-propylamine)ethylenediamine (C8H22N4)], and a partial- occupancy water molecule. Each CdII ion is octahedrally coordinated. The equatorial plane of the octahedron is formed by N atoms of the paen ligands, and the axial positions are occupied by the N atoms of the sac ligands. In one of the molecules, the sulfonyl group of a sac ligand is disordered over two different orientations, with site-occupancy factors of 0.83 and 0.17. N-H...O hydrogen bonding is observed between the independent molecules. Neighbouring [Cd(sac)2(paen)] units are linked by N-H...O hydrogen bonds into chains running parallel to the a axis.

Comment top

The title compound has two [Cd(sac)2(paen)] molecules (sac is saccharinate and paen is N,N'-bis(3-propylamine)ethylenediamine) and a partially occupied water molecule in the asymmetric unit. In each complex molecule, the CdII atom is octahedrally coordinated by N atoms of paen and sac ligands. The equatorial plane of the octahedron are defined by the N atoms of paen ligands, whereas the axial positions are occupied by the N atoms of the sac ligands (Fig. 1). In the present structure the sac ligand is N-bonded to the CdII ion whereas O-coordination has been observed in a previously reported structure (Paşaoğlu et al., 2007). The sulfonyl group of the sac ligand in one of the independent molecule is disordered over two different orientations. However, the bond lengths and angles of the sac ligands are similiar to those observed in related structures (Yeşilel et al., 2006; Yilmaz et al., 2002, 2006). The Cd—Nsac bonds are slightly longer than the Cd—Npaen bonds, and the trans-(N—Cd—N) angles deviate significantly from linearity (Table 1).

N—H···O hydrogen bonding is observed between the independent molecules (Table 2). Neighbouring [Cd(sac)2(paen)] units are linked by N—H···O hydrogen bonds (Fig. 2) into chains running parallel to the a axis.

Related literature top

For related structures, see: Yeşilel et al. (2006); Yilmaz et al. (2002, 2006); Paşaoğlu et al. (2007).

Experimental top

A solution of N,N'-bis(3-propylamine)ethylenediamine (2 mmol, 0.36 g) in water (10 ml) was added drop wise with stirring to a solution of [Cd(saccharinate)2(H2O)4].2H2O (2.0 mmol, 1.17 g) in hot water (20 ml). The mixture was heated to 323 K in a temperature-controlled bath and stirred for 2 h. The reaction mixture was then cooled to room temperature. The crystals formed were filtered and washed with 10 ml of water and ethanol and dried in air.

Refinement top

The sulfonyl group of one of the sacharinate ligands is disordered over two different orientations (S2A,O4A,O5A/S2B,O4B,O5B) with refined occupancies of 0.83 (2) and 0.17 (2). The H atoms of the partially occupied water molecule could not be located. H atoms bonded to N3, N4, N5, N6, N9, N10 and N12 were located in a difference map and refined freely. The remaining H atoms were placed in geometrically idealized positions (N—H = 0.91 Å and C—H = 0.93–0.97 Å) and were refined as riding atoms, with Uiso(H) = 1.2Ueq(C,N).

Computing details top

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA (Stoe & Cie, 2002); data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and MERCURY (Macrae et al., 2006); software used to prepare material for publication: WinGX (Farrugia, 1999).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound, with atom labels and displacement ellipsoids drawn at the 20% probability level. Only the major disorder component is shown. H atoms have been omitted for clarity.
[Figure 2] Fig. 2. Part of the crystal packing of the title compound, showing a chain structure along the a axis. Benzene rings and some hydrogen bonds have been omitted for clarity [Symmetry codes: (i) x + 1, y, z; (ii) x − 1, y, z.]
[N,N'-Bis(3-aminopropyl)ethylenediamine]disaccharinatocadmium(II) 0.25-hydrate top
Crystal data top
[Cd(C7H4NO3S)2(C8H22N4)]·0.25H2O)F000 = 2664
Mr = 653.04Dx = 1.587 Mg m−3
Monoclinic, P21/cMo Kα radiation
λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 17796 reflections
a = 14.540 (5) Åθ = 1.4–27.0º
b = 24.005 (5) ŵ = 1.00 mm−1
c = 15.701 (5) ÅT = 296 K
β = 93.840 (5)ºPrism', colourless
V = 5468 (3) Å30.27 × 0.26 × 0.24 mm
Z = 8
Data collection top
Stoe IPDS II
diffractometer		10742 independent reflections
Radiation source: fine-focus sealed tube6287 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.077
T = 296 Kθmax = 26.0º
ω–scanθmin = 1.4º
Absorption correction: integration
(X-RED32; Stoe & Cie, 2002)		h = −17→17
Tmin = 0.790, Tmax = 0.867k = −29→29
78541 measured reflectionsl = −19→19
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of
independent and constrained refinement
R[F2 > 2σ(F2)] = 0.036  w = 1/[σ2(Fo2) + (0.0461P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.084(Δ/σ)max = 0.009
S = 0.83Δρmax = 0.45 e Å−3
10742 reflectionsΔρmin = −0.58 e Å−3
740 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00061 (5)
Secondary atom site location: difference Fourier map
Crystal data top
[Cd(C7H4NO3S)2(C8H22N4)]·0.25H2O)V = 5468 (3) Å3
Mr = 653.04Z = 8
Monoclinic, P21/cMo Kα
a = 14.540 (5) ŵ = 1.00 mm−1
b = 24.005 (5) ÅT = 296 K
c = 15.701 (5) Å0.27 × 0.26 × 0.24 mm
β = 93.840 (5)º
Data collection top
Stoe IPDS II
diffractometer		10742 independent reflections
Absorption correction: integration
(X-RED32; Stoe & Cie, 2002)		6287 reflections with I > 2σ(I)
Tmin = 0.790, Tmax = 0.867Rint = 0.077
78541 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.036740 parameters
wR(F2) = 0.084H atoms treated by a mixture of
independent and constrained refinement
S = 0.83Δρmax = 0.45 e Å−3
10742 reflectionsΔρmin = −0.58 e Å−3
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 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R– factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.719145 (19)0.424731 (11)0.245527 (17)0.05342 (9)
S10.78820 (7)0.57059 (4)0.27203 (6)0.0590 (2)
S2A0.7253 (3)0.2771 (2)0.2090 (3)0.0699 (9)0.83 (2)
S2B0.747 (2)0.2777 (11)0.191 (2)0.109 (11)0.17 (2)
O10.71451 (18)0.58945 (11)0.32103 (19)0.0727 (8)
O20.7740 (2)0.57911 (11)0.18148 (17)0.0761 (8)
O30.93263 (19)0.45493 (12)0.35214 (19)0.0777 (8)
O4A0.7579 (5)0.26783 (18)0.2995 (6)0.090 (2)0.83 (2)
O4B0.790 (3)0.2669 (12)0.258 (3)0.090 (2)0.17 (2)
O5A0.8004 (7)0.2777 (4)0.1536 (7)0.096 (3)0.83 (2)
O5B0.783 (3)0.2837 (19)0.107 (3)0.094 (14)0.17 (2)
O60.5144 (2)0.35423 (12)0.1666 (2)0.0920 (10)
N10.6648 (2)0.33248 (12)0.1998 (2)0.0650 (9)
N20.8126 (2)0.50603 (12)0.2928 (2)0.0578 (8)
N30.5770 (3)0.45627 (16)0.2978 (2)0.0724 (10)
N40.6483 (3)0.47838 (16)0.1333 (2)0.0727 (10)
N50.8367 (3)0.40708 (18)0.1577 (3)0.0693 (10)
N60.7589 (3)0.39118 (19)0.3804 (3)0.0904 (13)
C10.8984 (3)0.49998 (16)0.3302 (2)0.0566 (9)
C20.9484 (2)0.55429 (16)0.3421 (2)0.0546 (9)
C31.0357 (3)0.56411 (18)0.3783 (3)0.0688 (11)
H31.07250.53500.39980.083*
C41.0670 (3)0.6180 (2)0.3818 (3)0.0806 (13)
H41.12610.62520.40560.097*
C51.0137 (3)0.66141 (18)0.3512 (3)0.0814 (13)
H51.03690.69750.35430.098*
C60.9256 (3)0.65202 (17)0.3158 (3)0.0708 (11)
H60.88870.68130.29510.085*
C70.8944 (2)0.59838 (15)0.3119 (2)0.0556 (9)
C80.5758 (3)0.31942 (16)0.1756 (3)0.0625 (10)
C90.5607 (3)0.25861 (16)0.1611 (3)0.0613 (10)
C100.4798 (3)0.23143 (19)0.1390 (3)0.0809 (13)
H100.42470.25090.12960.097*
C110.4828 (4)0.1736 (2)0.1311 (3)0.0877 (14)
H110.42850.15410.11760.105*
C120.5641 (4)0.14522 (19)0.1430 (3)0.0835 (14)
H120.56440.10680.13600.100*
C130.6452 (3)0.17213 (16)0.1650 (3)0.0754 (12)
H130.70060.15290.17340.091*
C140.6410 (3)0.22930 (15)0.1743 (3)0.0620 (10)
C150.7214 (4)0.4245 (2)0.4533 (3)0.1023 (17)
H15B0.73900.40570.50650.123*
H15A0.75100.46080.45530.123*
C160.6201 (4)0.4331 (2)0.4481 (3)0.0979 (16)
H16A0.59100.39740.43560.117*
H16B0.60280.44440.50420.117*
C170.5804 (4)0.4741 (2)0.3852 (3)0.0924 (15)
H17B0.51830.48290.39970.111*
H17A0.61640.50810.39060.111*
C180.5401 (3)0.49984 (17)0.2381 (3)0.0792 (13)
H18B0.47500.50490.24570.095*
H18A0.57100.53480.25200.095*
C190.5523 (3)0.48605 (19)0.1482 (3)0.0834 (13)
H19B0.51860.45220.13310.100*
H19A0.52700.51580.11200.100*
C200.6663 (4)0.4581 (2)0.0470 (3)0.0942 (16)
H20B0.63640.48240.00430.113*
H20A0.64060.42100.03870.113*
C210.7707 (4)0.4564 (2)0.0354 (3)0.1011 (17)
H21B0.77970.4600−0.02500.121*
H21A0.79870.48860.06390.121*
C220.8193 (4)0.4073 (3)0.0668 (3)0.1048 (17)
H22A0.78330.37460.04990.126*
H22B0.87760.40490.04040.126*
Cd20.223114 (19)0.388307 (11)0.258670 (17)0.05582 (9)
S30.23685 (7)0.53591 (4)0.22569 (6)0.0557 (2)
S40.28813 (7)0.24494 (4)0.30894 (7)0.0625 (3)
O70.25839 (19)0.54825 (10)0.31489 (16)0.0671 (7)
O80.31629 (17)0.52983 (11)0.17642 (18)0.0707 (7)
O90.02169 (19)0.46385 (12)0.16454 (19)0.0775 (8)
O100.2174 (2)0.23164 (12)0.3642 (2)0.0854 (9)
O110.2679 (2)0.23039 (12)0.22060 (19)0.0791 (8)
O120.4422 (2)0.36187 (13)0.3612 (2)0.0930 (10)
N70.3165 (2)0.30991 (12)0.3165 (2)0.0632 (8)
N80.1701 (2)0.48235 (12)0.21432 (19)0.0557 (7)
N90.0830 (3)0.3655 (2)0.3159 (3)0.0929 (14)
N100.3312 (3)0.40248 (19)0.1609 (3)0.0704 (10)
N110.1472 (3)0.32990 (15)0.1542 (3)0.0842 (11)
H11A0.17110.29530.16470.101*
N120.2748 (4)0.42835 (17)0.3865 (3)0.0916 (14)
C230.0852 (3)0.49682 (16)0.1782 (2)0.0563 (9)
C240.0781 (3)0.55779 (15)0.1581 (2)0.0538 (9)
C250.0021 (3)0.58737 (18)0.1250 (3)0.0717 (11)
H25−0.05370.56960.11090.086*
C260.0117 (4)0.6440 (2)0.1136 (3)0.0890 (14)
H26−0.03890.66480.09250.107*
C270.0936 (4)0.67025 (19)0.1326 (3)0.0868 (14)
H270.09800.70830.12290.104*
C280.1701 (3)0.64179 (17)0.1659 (3)0.0719 (11)
H280.22600.65970.17880.086*
C290.1597 (3)0.58505 (15)0.1791 (2)0.0552 (9)
C300.4039 (3)0.31674 (17)0.3493 (3)0.0644 (10)
C310.4517 (3)0.26224 (16)0.3693 (2)0.0609 (10)
C320.5402 (3)0.2529 (2)0.4028 (3)0.0829 (13)
H320.57900.28250.41830.099*
C330.5698 (3)0.1989 (2)0.4128 (3)0.0930 (15)
H330.62930.19200.43560.112*
C340.5131 (3)0.1551 (2)0.3898 (3)0.0886 (14)
H340.53560.11890.39610.106*
C350.4238 (3)0.16317 (18)0.3578 (3)0.0767 (12)
H350.38480.13340.34340.092*
C360.3952 (3)0.21765 (16)0.3481 (2)0.0603 (10)
C370.2366 (6)0.4030 (3)0.4625 (3)0.133 (2)
H37B0.25780.42440.51250.159*
H37A0.26100.36560.46970.159*
C380.1331 (6)0.4001 (3)0.4586 (4)0.148 (3)
H38A0.10940.43560.43710.178*
H38B0.11470.39640.51660.178*
C390.0860 (5)0.3546 (3)0.4056 (5)0.131 (3)
H39A0.11830.31970.41710.157*
H39B0.02350.35020.42270.157*
C400.0390 (3)0.3188 (2)0.2654 (5)0.110 (2)
H40A0.06640.28380.28480.132*
H40B−0.02620.31750.27470.132*
C410.0511 (4)0.3256 (2)0.1727 (4)0.1069 (18)
H41A0.02360.29400.14210.128*
H41B0.01880.35890.15230.128*
C420.1615 (5)0.3407 (2)0.0647 (3)0.114 (2)
H42B0.12850.37440.04740.137*
H42A0.13490.31030.03070.137*
C430.2618 (5)0.3473 (3)0.0451 (4)0.124 (2)
H43A0.29660.31710.07260.149*
H43B0.26570.3431−0.01600.149*
C440.3059 (4)0.3991 (3)0.0706 (3)0.1065 (18)
H44B0.36080.40370.03960.128*
H44A0.26450.42960.05480.128*
O1W0.7901 (12)0.2850 (5)0.4846 (8)0.108 (5)0.25
H3A0.531 (4)0.426 (2)0.296 (4)0.14 (2)*
H4A0.677 (3)0.514 (2)0.140 (3)0.098 (16)*
H90.054 (4)0.398 (2)0.314 (3)0.12 (2)*
H5B0.859 (3)0.370 (2)0.176 (3)0.098 (16)*
H12A0.334 (4)0.424 (2)0.379 (4)0.118*
H12B0.261 (4)0.461 (2)0.384 (3)0.118*
H5A0.877 (3)0.431 (2)0.177 (3)0.097 (17)*
H10B0.371 (3)0.383 (2)0.181 (3)0.088 (18)*
H10A0.349 (4)0.440 (2)0.173 (3)0.13 (2)*
H6A0.805 (5)0.374 (3)0.362 (4)0.156*
H6B0.738 (3)0.3587 (19)0.412 (3)0.086 (14)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.05049 (17)0.05383 (16)0.05555 (16)0.00683 (13)0.00069 (12)0.00101 (12)
S10.0504 (5)0.0537 (5)0.0710 (6)−0.0022 (4)−0.0094 (5)0.0021 (5)
S2A0.0454 (19)0.0487 (11)0.115 (2)0.0051 (13)0.0012 (16)−0.0089 (9)
S2B0.047 (10)0.041 (5)0.24 (3)0.003 (5)0.035 (13)−0.010 (10)
O10.0475 (16)0.0698 (17)0.101 (2)0.0050 (13)0.0063 (14)−0.0072 (15)
O20.077 (2)0.0789 (19)0.0693 (18)−0.0143 (15)−0.0192 (15)0.0115 (14)
O30.0621 (18)0.0602 (18)0.109 (2)0.0129 (15)−0.0057 (16)0.0018 (16)
O4A0.100 (4)0.069 (2)0.096 (5)0.013 (2)−0.034 (4)−0.007 (3)
O4B0.100 (4)0.069 (2)0.096 (5)0.013 (2)−0.034 (4)−0.007 (3)
O5A0.054 (4)0.073 (4)0.165 (8)0.007 (3)0.029 (5)−0.014 (5)
O5B0.07 (2)0.085 (16)0.14 (3)−0.003 (14)0.05 (2)0.01 (2)
O60.0571 (18)0.0647 (19)0.154 (3)0.0128 (16)0.0034 (18)−0.0160 (19)
N10.052 (2)0.0432 (17)0.100 (3)0.0019 (15)0.0026 (17)−0.0047 (16)
N20.0528 (19)0.0464 (17)0.072 (2)0.0008 (14)−0.0078 (15)−0.0032 (15)
N30.067 (2)0.074 (2)0.078 (2)−0.008 (2)0.0131 (18)−0.0050 (19)
N40.064 (2)0.066 (2)0.086 (3)0.0021 (19)−0.0110 (19)−0.0064 (19)
N50.055 (2)0.069 (2)0.085 (3)−0.006 (2)0.0137 (19)−0.015 (2)
N60.109 (4)0.086 (3)0.075 (3)−0.001 (3)−0.009 (2)0.018 (2)
C10.050 (2)0.054 (2)0.066 (2)0.0076 (19)0.0007 (18)−0.0044 (18)
C20.047 (2)0.058 (2)0.059 (2)0.0039 (18)0.0028 (17)−0.0057 (17)
C30.050 (2)0.071 (3)0.084 (3)0.010 (2)−0.006 (2)−0.007 (2)
C40.051 (3)0.085 (3)0.104 (3)−0.005 (2)−0.011 (2)−0.013 (3)
C50.061 (3)0.064 (3)0.117 (4)−0.012 (2)−0.011 (3)−0.003 (2)
C60.057 (3)0.058 (3)0.096 (3)0.000 (2)−0.009 (2)0.003 (2)
C70.047 (2)0.054 (2)0.065 (2)−0.0012 (18)−0.0006 (17)−0.0007 (18)
C80.056 (3)0.052 (2)0.081 (3)0.0045 (19)0.009 (2)−0.007 (2)
C90.061 (3)0.053 (2)0.071 (3)−0.002 (2)0.012 (2)−0.0054 (19)
C100.062 (3)0.079 (3)0.103 (4)−0.008 (2)0.010 (2)−0.015 (3)
C110.085 (4)0.077 (3)0.102 (4)−0.031 (3)0.014 (3)−0.019 (3)
C120.108 (4)0.053 (3)0.089 (3)−0.007 (3)0.003 (3)−0.005 (2)
C130.089 (3)0.048 (2)0.089 (3)−0.001 (2)0.000 (3)−0.006 (2)
C140.066 (3)0.049 (2)0.071 (3)−0.001 (2)0.007 (2)−0.0045 (18)
C150.109 (4)0.138 (5)0.058 (3)−0.002 (4)−0.003 (3)0.008 (3)
C160.099 (4)0.122 (4)0.075 (3)−0.018 (3)0.020 (3)−0.006 (3)
C170.090 (4)0.094 (4)0.095 (4)−0.009 (3)0.014 (3)−0.019 (3)
C180.044 (2)0.061 (3)0.129 (4)0.013 (2)−0.015 (2)−0.016 (3)
C190.073 (3)0.067 (3)0.107 (4)−0.007 (2)−0.016 (3)0.006 (3)
C200.113 (4)0.107 (4)0.059 (3)−0.028 (3)−0.029 (3)0.017 (3)
C210.114 (5)0.121 (5)0.072 (3)0.005 (4)0.029 (3)0.012 (3)
C220.098 (4)0.136 (5)0.082 (4)0.003 (4)0.021 (3)−0.015 (3)
Cd20.05405 (18)0.05503 (17)0.05806 (17)−0.00392 (13)0.00148 (12)−0.00233 (13)
S30.0501 (6)0.0484 (5)0.0678 (6)−0.0010 (4)−0.0023 (5)0.0017 (4)
S40.0504 (6)0.0509 (6)0.0850 (7)0.0008 (4)−0.0039 (5)0.0068 (5)
O70.0793 (19)0.0541 (15)0.0653 (16)−0.0020 (14)−0.0159 (14)−0.0025 (13)
O80.0451 (15)0.0739 (18)0.094 (2)0.0004 (13)0.0104 (14)0.0034 (15)
O90.0546 (18)0.0698 (19)0.107 (2)−0.0147 (15)−0.0063 (15)0.0085 (16)
O100.0582 (18)0.075 (2)0.125 (3)0.0015 (15)0.0196 (17)0.0243 (17)
O110.078 (2)0.0689 (19)0.086 (2)0.0045 (15)−0.0261 (16)−0.0091 (15)
O120.080 (2)0.0629 (19)0.133 (3)−0.0175 (17)−0.0184 (19)0.0037 (18)
N70.059 (2)0.0457 (18)0.083 (2)0.0020 (15)−0.0080 (17)0.0074 (15)
N80.0480 (19)0.0464 (17)0.0720 (19)−0.0024 (14)−0.0013 (15)0.0007 (14)
N90.072 (3)0.083 (3)0.128 (4)0.019 (2)0.038 (2)0.024 (3)
N100.063 (2)0.072 (3)0.077 (3)0.015 (2)0.0134 (19)0.003 (2)
N110.076 (3)0.069 (2)0.104 (3)−0.003 (2)−0.025 (2)−0.002 (2)
N120.139 (4)0.069 (2)0.063 (2)0.016 (3)−0.018 (3)−0.005 (2)
C230.047 (2)0.060 (2)0.062 (2)−0.0039 (19)0.0041 (18)0.0013 (18)
C240.052 (2)0.058 (2)0.052 (2)0.0032 (18)0.0052 (17)−0.0006 (17)
C250.063 (3)0.079 (3)0.071 (3)0.008 (2)−0.009 (2)0.006 (2)
C260.104 (4)0.073 (3)0.085 (3)0.022 (3)−0.027 (3)0.008 (2)
C270.110 (4)0.058 (3)0.087 (3)0.009 (3)−0.027 (3)0.010 (2)
C280.080 (3)0.059 (3)0.074 (3)−0.006 (2)−0.010 (2)0.008 (2)
C290.060 (2)0.051 (2)0.054 (2)0.0010 (18)−0.0018 (18)0.0027 (16)
C300.059 (3)0.058 (3)0.075 (3)−0.002 (2)−0.003 (2)0.004 (2)
C310.053 (2)0.064 (3)0.064 (2)0.000 (2)−0.0033 (19)0.0052 (19)
C320.065 (3)0.079 (3)0.102 (4)0.000 (2)−0.014 (3)0.005 (3)
C330.055 (3)0.102 (4)0.119 (4)0.015 (3)−0.017 (3)0.008 (3)
C340.070 (3)0.073 (3)0.120 (4)0.022 (3)−0.013 (3)0.007 (3)
C350.070 (3)0.060 (3)0.098 (3)0.008 (2)−0.007 (2)0.003 (2)
C360.054 (2)0.060 (2)0.066 (2)0.0043 (19)−0.0009 (19)0.0033 (19)
C370.195 (8)0.146 (6)0.056 (3)0.049 (5)0.001 (4)0.004 (3)
C380.205 (9)0.163 (7)0.082 (4)0.072 (7)0.050 (5)0.007 (4)
C390.132 (5)0.134 (6)0.137 (6)0.051 (5)0.080 (5)0.048 (5)
C400.057 (3)0.066 (3)0.208 (7)−0.011 (2)0.004 (4)0.034 (4)
C410.072 (4)0.078 (3)0.167 (6)0.000 (3)−0.026 (4)−0.004 (4)
C420.137 (5)0.121 (5)0.077 (4)0.024 (4)−0.050 (4)−0.026 (3)
C430.155 (6)0.138 (6)0.079 (4)0.023 (5)0.008 (4)−0.017 (4)
C440.121 (5)0.123 (5)0.078 (4)0.025 (4)0.025 (3)0.010 (3)
O1W0.196 (16)0.056 (7)0.072 (8)0.005 (8)−0.002 (9)0.003 (6)
Geometric parameters (Å, °) top
Cd1—N62.303 (4)C22—H22A0.97
Cd1—N52.306 (3)C22—H22B0.97
Cd1—N42.363 (4)Cd2—N102.294 (4)
Cd1—N32.397 (4)Cd2—N122.306 (4)
Cd1—N12.443 (3)Cd2—N92.346 (4)
Cd1—N22.464 (3)Cd2—N112.373 (4)
S1—O11.434 (3)Cd2—N72.458 (3)
S1—O21.438 (3)Cd2—N82.470 (3)
S1—N21.618 (3)S3—O81.440 (3)
S1—C71.759 (4)S3—O71.445 (3)
S2A—O5A1.440 (10)S3—N81.613 (3)
S2A—O4A1.483 (9)S3—C291.754 (4)
S2A—N11.595 (6)S4—O101.426 (3)
S2A—C141.740 (6)S4—O111.441 (3)
S2B—O4B1.21 (4)S4—N71.616 (3)
S2B—O5B1.47 (5)S4—C361.761 (4)
S2B—N11.79 (3)O9—C231.224 (4)
S2B—C141.93 (3)O12—C301.227 (5)
O3—C11.230 (4)N7—C301.349 (5)
O6—C81.224 (4)N8—C231.369 (4)
N1—C81.361 (5)N9—C391.430 (7)
N2—C11.351 (4)N9—C401.493 (7)
N3—C171.435 (6)N9—H90.88 (5)
N3—C181.481 (5)N10—C441.443 (6)
N3—H3A0.99 (6)N10—H10B0.80 (5)
N4—C191.443 (5)N10—H10A0.94 (6)
N4—C201.480 (6)N11—C411.451 (6)
N4—H4A0.96 (5)N11—C421.457 (6)
N5—C221.432 (6)N11—H11A0.91
N5—H5B0.98 (5)N12—C371.479 (7)
N5—H5A0.87 (5)N12—H12A0.88 (5)
N6—C151.527 (6)N12—H12B0.81 (5)
N6—H6A0.85 (6)C23—C241.499 (5)
N6—H6B0.98 (4)C24—C291.376 (5)
C1—C21.498 (5)C24—C251.384 (5)
C2—C31.375 (5)C25—C261.380 (6)
C2—C71.383 (5)C25—H250.93
C3—C41.371 (6)C26—C271.363 (6)
C3—H30.93C26—H260.93
C4—C51.366 (6)C27—C281.378 (6)
C4—H40.93C27—H270.93
C5—C61.380 (5)C28—C291.387 (5)
C5—H50.93C28—H280.93
C6—C71.365 (5)C30—C311.505 (5)
C6—H60.93C31—C321.375 (5)
C8—C91.491 (5)C31—C361.377 (5)
C9—C141.367 (5)C32—C331.371 (6)
C9—C101.370 (6)C32—H320.93
C10—C111.394 (6)C33—C341.370 (6)
C10—H100.93C33—H330.93
C11—C121.368 (6)C34—C351.375 (6)
C11—H110.93C34—H340.93
C12—C131.368 (6)C35—C361.378 (5)
C12—H120.93C35—H350.93
C13—C141.382 (5)C37—C381.503 (9)
C13—H130.93C37—H37B0.97
C15—C161.484 (7)C37—H37A0.97
C15—H15B0.97C38—C391.511 (10)
C15—H15A0.97C38—H38A0.97
C16—C171.483 (7)C38—H38B0.97
C16—H16A0.97C39—H39A0.97
C16—H16B0.97C39—H39B0.97
C17—H17B0.97C40—C411.486 (8)
C17—H17A0.97C40—H40A0.97
C18—C191.472 (6)C40—H40B0.97
C18—H18B0.97C41—H41A0.97
C18—H18A0.97C41—H41B0.97
C19—H19B0.97C42—C431.519 (8)
C19—H19A0.97C42—H42B0.97
C20—C211.540 (7)C42—H42A0.97
C20—H20B0.97C43—C441.443 (8)
C20—H20A0.97C43—H43A0.97
C21—C221.443 (7)C43—H43B0.97
C21—H21B0.97C44—H44B0.97
C21—H21A0.97C44—H44A0.97
N6—Cd1—N5109.60 (16)N5—C22—H22A108.9
N6—Cd1—N4161.19 (15)C21—C22—H22A108.9
N5—Cd1—N487.56 (14)N5—C22—H22B108.9
N6—Cd1—N387.97 (15)C21—C22—H22B108.9
N5—Cd1—N3162.43 (14)H22A—C22—H22B107.8
N4—Cd1—N374.97 (13)N10—Cd2—N12108.84 (18)
N6—Cd1—N190.54 (14)N10—Cd2—N9160.43 (17)
N5—Cd1—N184.02 (13)N12—Cd2—N990.24 (19)
N4—Cd1—N199.13 (12)N10—Cd2—N1186.14 (15)
N3—Cd1—N196.76 (12)N12—Cd2—N11163.22 (16)
N6—Cd1—N284.27 (14)N9—Cd2—N1175.62 (16)
N5—Cd1—N284.86 (13)N10—Cd2—N788.55 (14)
N4—Cd1—N289.84 (12)N12—Cd2—N781.83 (13)
N3—Cd1—N296.72 (12)N9—Cd2—N798.76 (14)
N1—Cd1—N2165.37 (10)N11—Cd2—N791.31 (12)
O1—S1—O2115.02 (18)N10—Cd2—N883.72 (13)
O1—S1—N2110.82 (17)N12—Cd2—N886.66 (12)
O2—S1—N2110.55 (17)N9—Cd2—N893.35 (13)
O1—S1—C7111.05 (17)N11—Cd2—N8102.90 (11)
O2—S1—C7111.27 (17)N7—Cd2—N8163.28 (10)
N2—S1—C796.67 (17)O8—S3—O7114.31 (17)
O5A—S2A—O4A111.9 (5)O8—S3—N8110.96 (16)
O5A—S2A—N1112.0 (5)O7—S3—N8111.12 (16)
O4A—S2A—N1110.5 (3)O8—S3—C29110.96 (17)
O5A—S2A—C14111.3 (5)O7—S3—C29110.95 (16)
O4A—S2A—C14111.9 (4)N8—S3—C2997.29 (17)
N1—S2A—C1498.5 (3)O10—S4—O11115.0 (2)
O4B—S2B—O5B127 (3)O10—S4—N7111.23 (18)
O4B—S2B—N1114 (3)O11—S4—N7109.84 (17)
O5B—S2B—N1106 (3)O10—S4—C36111.16 (19)
O4B—S2B—C14111 (3)O11—S4—C36111.40 (18)
O5B—S2B—C14105 (3)N7—S4—C3696.80 (18)
N1—S2B—C1485.5 (13)C30—N7—S4112.0 (3)
C8—N1—S2A110.0 (3)C30—N7—Cd2122.1 (2)
C8—N1—S2B116.0 (9)S4—N7—Cd2125.46 (17)
C8—N1—Cd1125.0 (2)C23—N8—S3111.3 (2)
S2A—N1—Cd1124.3 (2)C23—N8—Cd2127.2 (2)
S2B—N1—Cd1118.9 (9)S3—N8—Cd2121.55 (16)
C1—N2—S1112.0 (3)C39—N9—C40111.6 (5)
C1—N2—Cd1121.4 (2)C39—N9—Cd2116.8 (4)
S1—N2—Cd1126.08 (16)C40—N9—Cd2108.8 (3)
C17—N3—C18112.5 (4)C39—N9—H9100 (4)
C17—N3—Cd1116.5 (3)C40—N9—H9117 (4)
C18—N3—Cd1106.9 (3)Cd2—N9—H9102 (4)
C17—N3—H3A103 (3)C44—N10—Cd2120.5 (3)
C18—N3—H3A107 (3)C44—N10—H10B119 (3)
Cd1—N3—H3A111 (3)Cd2—N10—H10B99 (3)
C19—N4—C20115.1 (4)C44—N10—H10A107 (3)
C19—N4—Cd1109.1 (3)Cd2—N10—H10A101 (3)
C20—N4—Cd1114.1 (3)H10B—N10—H10A108 (5)
C19—N4—H4A107 (3)C41—N11—C42114.0 (4)
C20—N4—H4A107 (3)C41—N11—Cd2108.3 (3)
Cd1—N4—H4A104 (3)C42—N11—Cd2118.1 (3)
C22—N5—Cd1120.4 (3)C41—N11—H11A105.1
C22—N5—H5B109 (3)C42—N11—H11A105.0
Cd1—N5—H5B104 (3)Cd2—N11—H11A105.0
C22—N5—H5A115 (3)C37—N12—Cd2114.4 (4)
Cd1—N5—H5A100 (3)C37—N12—H12A119 (4)
H5B—N5—H5A108 (4)Cd2—N12—H12A96 (4)
C15—N6—Cd1115.2 (3)C37—N12—H12B110 (4)
C15—N6—H6A146 (5)Cd2—N12—H12B107 (4)
Cd1—N6—H6A91 (5)H12A—N12—H12B110 (6)
C15—N6—H6B85 (3)O9—C23—N8123.9 (4)
Cd1—N6—H6B132 (3)O9—C23—C24123.6 (4)
H6A—N6—H6B94 (5)N8—C23—C24112.5 (3)
O3—C1—N2124.1 (4)C29—C24—C25120.0 (4)
O3—C1—C2123.1 (4)C29—C24—C23111.6 (3)
N2—C1—C2112.8 (3)C25—C24—C23128.5 (4)
C3—C2—C7119.8 (4)C26—C25—C24118.0 (4)
C3—C2—C1128.9 (4)C26—C25—H25121.0
C7—C2—C1111.3 (3)C24—C25—H25121.0
C4—C3—C2118.2 (4)C27—C26—C25121.4 (4)
C4—C3—H3120.9C27—C26—H26119.3
C2—C3—H3120.9C25—C26—H26119.3
C5—C4—C3121.8 (4)C26—C27—C28121.7 (4)
C5—C4—H4119.1C26—C27—H27119.1
C3—C4—H4119.1C28—C27—H27119.1
C4—C5—C6120.4 (4)C27—C28—C29116.7 (4)
C4—C5—H5119.8C27—C28—H28121.6
C6—C5—H5119.8C29—C28—H28121.6
C7—C6—C5117.9 (4)C24—C29—C28122.1 (4)
C7—C6—H6121.0C24—C29—S3107.3 (3)
C5—C6—H6121.0C28—C29—S3130.5 (3)
C6—C7—C2121.8 (4)O12—C30—N7124.9 (4)
C6—C7—S1130.9 (3)O12—C30—C31122.5 (4)
C2—C7—S1107.3 (3)N7—C30—C31112.6 (3)
O6—C8—N1123.2 (4)C32—C31—C36119.6 (4)
O6—C8—C9123.5 (4)C32—C31—C30129.0 (4)
N1—C8—C9113.3 (3)C36—C31—C30111.4 (3)
C14—C9—C10120.3 (4)C33—C32—C31118.4 (4)
C14—C9—C8111.4 (4)C33—C32—H32120.8
C10—C9—C8128.3 (4)C31—C32—H32120.8
C9—C10—C11117.7 (4)C34—C33—C32121.2 (4)
C9—C10—H10121.1C34—C33—H33119.4
C11—C10—H10121.1C32—C33—H33119.4
C12—C11—C10121.1 (4)C33—C34—C35121.6 (4)
C12—C11—H11119.5C33—C34—H34119.2
C10—C11—H11119.5C35—C34—H34119.2
C11—C12—C13121.5 (4)C34—C35—C36116.5 (4)
C11—C12—H12119.3C34—C35—H35121.8
C13—C12—H12119.3C36—C35—H35121.8
C12—C13—C14116.9 (4)C31—C36—C35122.7 (4)
C12—C13—H13121.6C31—C36—S4107.1 (3)
C14—C13—H13121.6C35—C36—S4130.2 (3)
C9—C14—C13122.6 (4)N12—C37—C38114.5 (5)
C9—C14—S2A106.5 (3)N12—C37—H37B108.6
C13—C14—S2A130.8 (4)C38—C37—H37B108.6
C9—C14—S2B112.1 (9)N12—C37—H37A108.6
C13—C14—S2B124.8 (10)C38—C37—H37A108.6
C16—C15—N6115.8 (4)H37B—C37—H37A107.6
C16—C15—H15B108.3C37—C38—C39118.1 (6)
N6—C15—H15B108.3C37—C38—H38A107.8
C16—C15—H15A108.3C39—C38—H38A107.8
N6—C15—H15A108.3C37—C38—H38B107.8
H15B—C15—H15A107.4C39—C38—H38B107.8
C17—C16—C15118.0 (4)H38A—C38—H38B107.1
C17—C16—H16A107.8N9—C39—C38113.0 (5)
C15—C16—H16A107.8N9—C39—H39A109.0
C17—C16—H16B107.8C38—C39—H39A109.0
C15—C16—H16B107.8N9—C39—H39B109.0
H16A—C16—H16B107.2C38—C39—H39B109.0
N3—C17—C16115.3 (4)H39A—C39—H39B107.8
N3—C17—H17B108.5C41—C40—N9111.3 (4)
C16—C17—H17B108.5C41—C40—H40A109.4
N3—C17—H17A108.5N9—C40—H40A109.4
C16—C17—H17A108.5C41—C40—H40B109.4
H17B—C17—H17A107.5N9—C40—H40B109.4
C19—C18—N3112.7 (3)H40A—C40—H40B108.0
C19—C18—H18B109.0N11—C41—C40112.5 (4)
N3—C18—H18B109.0N11—C41—H41A109.1
C19—C18—H18A109.0C40—C41—H41A109.1
N3—C18—H18A109.0N11—C41—H41B109.1
H18B—C18—H18A107.8C40—C41—H41B109.1
N4—C19—C18111.4 (4)H41A—C41—H41B107.8
N4—C19—H19B109.3N11—C42—C43114.5 (4)
C18—C19—H19B109.3N11—C42—H42B108.6
N4—C19—H19A109.3C43—C42—H42B108.6
C18—C19—H19A109.3N11—C42—H42A108.6
H19B—C19—H19A108.0C43—C42—H42A108.6
N4—C20—C21110.7 (4)H42B—C42—H42A107.6
N4—C20—H20B109.5C44—C43—C42116.7 (5)
C21—C20—H20B109.5C44—C43—H43A108.1
N4—C20—H20A109.5C42—C43—H43A108.1
C21—C20—H20A109.5C44—C43—H43B108.1
H20B—C20—H20A108.1C42—C43—H43B108.1
C22—C21—C20116.4 (5)H43A—C43—H43B107.3
C22—C21—H21B108.2N10—C44—C43113.6 (5)
C20—C21—H21B108.2N10—C44—H44B108.8
C22—C21—H21A108.2C43—C44—H44B108.8
C20—C21—H21A108.2N10—C44—H44A108.8
H21B—C21—H21A107.3C43—C44—H44A108.8
N5—C22—C21113.2 (5)H44B—C44—H44A107.7
O5A—S2A—N1—C8121.1 (6)O5B—S2B—C14—S2A−159 (7)
O4A—S2A—N1—C8−113.4 (4)N1—S2B—C14—S2A−53 (4)
C14—S2A—N1—C84.0 (4)Cd1—N6—C15—C1654.7 (6)
O5A—S2A—N1—S2B2(5)N6—C15—C16—C17−74.5 (6)
O4A—S2A—N1—S2B127 (5)C18—N3—C17—C16−177.8 (4)
C14—S2A—N1—S2B−115 (5)Cd1—N3—C17—C16−53.8 (5)
O5A—S2A—N1—Cd1−68.2 (6)C15—C16—C17—N374.1 (6)
O4A—S2A—N1—Cd157.3 (4)C17—N3—C18—C19169.4 (4)
C14—S2A—N1—Cd1174.6 (2)Cd1—N3—C18—C1940.2 (4)
O4B—S2B—N1—C8−122 (2)C20—N4—C19—C18173.3 (4)
O5B—S2B—N1—C893 (3)Cd1—N4—C19—C1843.6 (4)
C14—S2B—N1—C8−12.0 (17)N3—C18—C19—N4−59.0 (5)
O4B—S2B—N1—S2A−57 (5)C19—N4—C20—C21175.0 (4)
O5B—S2B—N1—S2A159 (7)Cd1—N4—C20—C21−57.9 (5)
C14—S2B—N1—S2A54 (4)N4—C20—C21—C2284.0 (6)
O4B—S2B—N1—Cd161 (3)Cd1—N5—C22—C2149.9 (6)
O5B—S2B—N1—Cd1−84 (3)C20—C21—C22—N5−77.2 (6)
C14—S2B—N1—Cd1171.2 (4)O10—S4—N7—C30114.6 (3)
N6—Cd1—N1—C8115.0 (3)O11—S4—N7—C30−117.0 (3)
N5—Cd1—N1—C8−135.3 (3)C36—S4—N7—C30−1.3 (3)
N4—Cd1—N1—C8−48.8 (3)O10—S4—N7—Cd2−73.4 (2)
N3—Cd1—N1—C827.0 (3)O11—S4—N7—Cd255.0 (3)
N2—Cd1—N1—C8−176.0 (4)C36—S4—N7—Cd2170.7 (2)
N6—Cd1—N1—S2A−54.3 (3)N10—Cd2—N7—C3060.3 (3)
N5—Cd1—N1—S2A55.4 (3)N12—Cd2—N7—C30−49.0 (3)
N4—Cd1—N1—S2A141.9 (3)N9—Cd2—N7—C30−137.9 (3)
N3—Cd1—N1—S2A−142.3 (3)N11—Cd2—N7—C30146.4 (3)
N2—Cd1—N1—S2A14.7 (6)N8—Cd2—N7—C30−2.0 (6)
N6—Cd1—N1—S2B−68.5 (14)N10—Cd2—N7—S4−111.0 (2)
N5—Cd1—N1—S2B41.2 (14)N12—Cd2—N7—S4139.8 (3)
N4—Cd1—N1—S2B127.7 (14)N9—Cd2—N7—S450.8 (2)
N3—Cd1—N1—S2B−156.5 (14)N11—Cd2—N7—S4−24.8 (2)
N2—Cd1—N1—S2B0.5 (15)N8—Cd2—N7—S4−173.3 (3)
O1—S1—N2—C1−115.3 (3)O8—S3—N8—C23−117.9 (3)
O2—S1—N2—C1116.0 (3)O7—S3—N8—C23113.7 (3)
C7—S1—N2—C10.3 (3)C29—S3—N8—C23−2.1 (3)
O1—S1—N2—Cd173.5 (2)O8—S3—N8—Cd261.9 (2)
O2—S1—N2—Cd1−55.2 (2)O7—S3—N8—Cd2−66.5 (2)
C7—S1—N2—Cd1−170.9 (2)C29—S3—N8—Cd2177.71 (18)
N6—Cd1—N2—C149.5 (3)N10—Cd2—N8—C23119.6 (3)
N5—Cd1—N2—C1−60.9 (3)N12—Cd2—N8—C23−131.1 (3)
N4—Cd1—N2—C1−148.4 (3)N9—Cd2—N8—C23−41.0 (3)
N3—Cd1—N2—C1136.7 (3)N11—Cd2—N8—C2335.0 (3)
N1—Cd1—N2—C1−20.3 (6)N7—Cd2—N8—C23−177.5 (3)
N6—Cd1—N2—S1−140.2 (2)N10—Cd2—N8—S3−60.2 (2)
N5—Cd1—N2—S1109.5 (2)N12—Cd2—N8—S349.2 (2)
N4—Cd1—N2—S122.0 (2)N9—Cd2—N8—S3139.2 (2)
N3—Cd1—N2—S1−52.9 (2)N11—Cd2—N8—S3−144.80 (19)
N1—Cd1—N2—S1150.1 (4)N7—Cd2—N8—S32.7 (5)
N6—Cd1—N3—C1733.0 (3)N10—Cd2—N9—C39162.1 (5)
N5—Cd1—N3—C17−145.2 (4)N12—Cd2—N9—C39−30.6 (4)
N4—Cd1—N3—C17−139.0 (4)N11—Cd2—N9—C39140.3 (4)
N1—Cd1—N3—C17123.3 (3)N7—Cd2—N9—C3951.2 (4)
N2—Cd1—N3—C17−51.0 (3)N8—Cd2—N9—C39−117.2 (4)
N6—Cd1—N3—C18159.8 (3)N10—Cd2—N9—C4034.7 (7)
N5—Cd1—N3—C18−18.4 (6)N12—Cd2—N9—C40−158.0 (3)
N4—Cd1—N3—C18−12.2 (3)N11—Cd2—N9—C4012.9 (3)
N1—Cd1—N3—C18−109.9 (3)N7—Cd2—N9—C40−76.3 (3)
N2—Cd1—N3—C1875.8 (3)N8—Cd2—N9—C40115.3 (3)
N6—Cd1—N4—C19−41.6 (6)N12—Cd2—N10—C44−159.1 (4)
N5—Cd1—N4—C19162.1 (3)N9—Cd2—N10—C447.5 (7)
N3—Cd1—N4—C19−16.1 (3)N11—Cd2—N10—C4428.6 (4)
N1—Cd1—N4—C1978.5 (3)N7—Cd2—N10—C44120.0 (4)
N2—Cd1—N4—C19−113.1 (3)N8—Cd2—N10—C44−74.8 (4)
N6—Cd1—N4—C20−171.8 (4)N10—Cd2—N11—C41−157.9 (3)
N5—Cd1—N4—C2031.8 (3)N12—Cd2—N11—C4148.2 (7)
N3—Cd1—N4—C20−146.3 (3)N9—Cd2—N11—C4114.9 (3)
N1—Cd1—N4—C20−51.7 (3)N7—Cd2—N11—C41113.6 (3)
N2—Cd1—N4—C20116.7 (3)N8—Cd2—N11—C41−75.3 (3)
N6—Cd1—N5—C22160.2 (4)N10—Cd2—N11—C42−26.4 (4)
N4—Cd1—N5—C22−27.7 (4)N12—Cd2—N11—C42179.7 (5)
N3—Cd1—N5—C22−21.7 (7)N9—Cd2—N11—C42146.4 (4)
N1—Cd1—N5—C2271.8 (4)N7—Cd2—N11—C42−114.9 (4)
N2—Cd1—N5—C22−117.7 (4)N8—Cd2—N11—C4256.2 (4)
N5—Cd1—N6—C15147.4 (4)N10—Cd2—N12—C37−154.4 (4)
N4—Cd1—N6—C15−7.4 (7)N9—Cd2—N12—C3730.0 (4)
N3—Cd1—N6—C15−32.0 (4)N11—Cd2—N12—C37−2.2 (8)
N1—Cd1—N6—C15−128.8 (4)N7—Cd2—N12—C37−68.8 (4)
N2—Cd1—N6—C1564.9 (4)N8—Cd2—N12—C37123.4 (4)
S1—N2—C1—O3179.9 (3)S3—N8—C23—O9−178.5 (3)
Cd1—N2—C1—O3−8.5 (5)Cd2—N8—C23—O91.7 (5)
S1—N2—C1—C2−0.2 (4)S3—N8—C23—C240.9 (4)
Cd1—N2—C1—C2171.4 (2)Cd2—N8—C23—C24−179.0 (2)
O3—C1—C2—C3−0.8 (6)O9—C23—C24—C29−179.4 (4)
N2—C1—C2—C3179.3 (4)N8—C23—C24—C291.3 (4)
O3—C1—C2—C7180.0 (4)O9—C23—C24—C252.4 (6)
N2—C1—C2—C70.0 (4)N8—C23—C24—C25−176.9 (4)
C7—C2—C3—C4−1.1 (6)C29—C24—C25—C260.4 (6)
C1—C2—C3—C4179.7 (4)C23—C24—C25—C26178.6 (4)
C2—C3—C4—C50.6 (7)C24—C25—C26—C271.3 (7)
C3—C4—C5—C60.2 (7)C25—C26—C27—C28−1.5 (8)
C4—C5—C6—C7−0.4 (7)C26—C27—C28—C290.0 (7)
C5—C6—C7—C2−0.2 (6)C25—C24—C29—C28−2.0 (6)
C5—C6—C7—S1180.0 (3)C23—C24—C29—C28179.6 (3)
C3—C2—C7—C60.9 (6)C25—C24—C29—S3175.8 (3)
C1—C2—C7—C6−179.8 (4)C23—C24—C29—S3−2.6 (4)
C3—C2—C7—S1−179.2 (3)C27—C28—C29—C241.7 (6)
C1—C2—C7—S10.1 (4)C27—C28—C29—S3−175.5 (3)
O1—S1—C7—C6−65.0 (4)O8—S3—C29—C24118.6 (3)
O2—S1—C7—C664.5 (4)O7—S3—C29—C24−113.2 (3)
N2—S1—C7—C6179.7 (4)N8—S3—C29—C242.8 (3)
O1—S1—C7—C2115.2 (3)O8—S3—C29—C28−63.9 (4)
O2—S1—C7—C2−115.4 (3)O7—S3—C29—C2864.3 (4)
N2—S1—C7—C2−0.2 (3)N8—S3—C29—C28−179.7 (4)
S2A—N1—C8—O6177.7 (4)S4—N7—C30—O12179.7 (4)
S2B—N1—C8—O6−169.5 (14)Cd2—N7—C30—O127.3 (6)
Cd1—N1—C8—O67.1 (6)S4—N7—C30—C310.4 (4)
S2A—N1—C8—C9−2.4 (5)Cd2—N7—C30—C31−171.9 (2)
S2B—N1—C8—C910.4 (15)O12—C30—C31—C320.5 (7)
Cd1—N1—C8—C9−173.0 (2)N7—C30—C31—C32179.8 (4)
O6—C8—C9—C14179.0 (4)O12—C30—C31—C36−178.3 (4)
N1—C8—C9—C14−0.9 (5)N7—C30—C31—C361.0 (5)
O6—C8—C9—C10−2.3 (7)C36—C31—C32—C330.9 (7)
N1—C8—C9—C10177.8 (4)C30—C31—C32—C33−177.7 (4)
C14—C9—C10—C110.3 (6)C31—C32—C33—C340.3 (8)
C8—C9—C10—C11−178.3 (4)C32—C33—C34—C35−1.6 (8)
C9—C10—C11—C12−1.6 (7)C33—C34—C35—C361.5 (7)
C10—C11—C12—C131.6 (7)C32—C31—C36—C35−1.0 (6)
C11—C12—C13—C14−0.3 (7)C30—C31—C36—C35177.9 (4)
C10—C9—C14—C131.1 (6)C32—C31—C36—S4179.3 (3)
C8—C9—C14—C13179.9 (4)C30—C31—C36—S4−1.8 (4)
C10—C9—C14—S2A−175.4 (4)C34—C35—C36—C31−0.3 (7)
C8—C9—C14—S2A3.4 (5)C34—C35—C36—S4179.4 (4)
C10—C9—C14—S2B173.1 (13)O10—S4—C36—C31−114.1 (3)
C8—C9—C14—S2B−8.0 (13)O11—S4—C36—C31116.3 (3)
C12—C13—C14—C9−1.1 (6)N7—S4—C36—C311.8 (3)
C12—C13—C14—S2A174.5 (4)O10—S4—C36—C3566.2 (4)
C12—C13—C14—S2B−172.1 (14)O11—S4—C36—C35−63.4 (4)
O5A—S2A—C14—C9−122.1 (6)N7—S4—C36—C35−177.9 (4)
O4A—S2A—C14—C9111.9 (4)Cd2—N12—C37—C38−53.5 (7)
N1—S2A—C14—C9−4.4 (4)N12—C37—C38—C3978.4 (8)
O5A—S2A—C14—C1361.8 (7)C40—N9—C39—C38177.9 (5)
O4A—S2A—C14—C13−64.2 (6)Cd2—N9—C39—C3851.9 (6)
N1—S2A—C14—C13179.5 (4)C37—C38—C39—N9−76.5 (7)
O5A—S2A—C14—S2B−3(5)C39—N9—C40—C41−169.8 (4)
O4A—S2A—C14—S2B−129 (5)Cd2—N9—C40—C41−39.5 (5)
N1—S2A—C14—S2B115 (5)C42—N11—C41—C40−175.7 (4)
O4B—S2B—C14—C9125 (2)Cd2—N11—C41—C40−42.0 (5)
O5B—S2B—C14—C9−94 (3)N9—C40—C41—N1157.0 (6)
N1—S2B—C14—C911.2 (16)C41—N11—C42—C43177.9 (5)
O4B—S2B—C14—C13−63 (3)Cd2—N11—C42—C4349.1 (6)
O5B—S2B—C14—C1378 (3)N11—C42—C43—C44−74.9 (7)
N1—S2B—C14—C13−176.9 (5)Cd2—N10—C44—C43−54.6 (6)
O4B—S2B—C14—S2A60 (6)C42—C43—C44—N1076.7 (7)
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
N5—H5A···O9i0.87 (5)2.26 (5)3.011 (5)144 (4)
N9—H9···O3ii0.88 (5)2.34 (6)3.142 (5)151 (5)
N3—H3A···O120.99 (6)2.29 (6)3.198 (5)152 (5)
N4—H4A···O20.96 (5)2.17 (5)3.095 (5)161 (4)
N5—H5B···O5A0.98 (5)2.39 (5)3.151 (10)134 (4)
N12—H12A···O120.88 (5)2.20 (5)2.960 (6)144 (5)
N12—H12B···O70.81 (5)2.35 (5)3.094 (5)152 (5)
N10—H10B···O60.80 (5)2.22 (5)2.901 (5)143 (4)
N10—H10A···O80.94 (6)2.22 (6)3.076 (5)151 (5)
N6—H6B···O1W0.98 (4)2.21 (5)3.047 (12)142 (4)
Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z.
Selected geometric parameters (Å, °) top
Cd1—N62.303 (4)S2A—O4A1.483 (9)
Cd1—N52.306 (3)Cd2—N102.294 (4)
Cd1—N42.363 (4)Cd2—N122.306 (4)
Cd1—N32.397 (4)Cd2—N92.346 (4)
Cd1—N12.443 (3)Cd2—N112.373 (4)
Cd1—N22.464 (3)Cd2—N72.458 (3)
S1—O11.434 (3)Cd2—N82.470 (3)
S1—O21.438 (3)S3—O81.440 (3)
S2A—O5A1.440 (10)S3—O71.445 (3)
N6—Cd1—N4161.19 (15)N10—Cd2—N9160.43 (17)
N5—Cd1—N3162.43 (14)N12—Cd2—N11163.22 (16)
N1—Cd1—N2165.37 (10)N7—Cd2—N8163.28 (10)
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
N5—H5A···O9i0.87 (5)2.26 (5)3.011 (5)144 (4)
N9—H9···O3ii0.88 (5)2.34 (6)3.142 (5)151 (5)
N3—H3A···O120.99 (6)2.29 (6)3.198 (5)152 (5)
N4—H4A···O20.96 (5)2.17 (5)3.095 (5)161 (4)
N5—H5B···O5A0.98 (5)2.39 (5)3.151 (10)134 (4)
N12—H12A···O120.88 (5)2.20 (5)2.960 (6)144 (5)
N12—H12B···O70.81 (5)2.35 (5)3.094 (5)152 (5)
N10—H10B···O60.80 (5)2.22 (5)2.901 (5)143 (4)
N10—H10A···O80.94 (6)2.22 (6)3.076 (5)151 (5)
N6—H6B···O1W0.98 (4)2.21 (5)3.047 (12)142 (4)
Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z.
Acknowledgements top

The authors thank the Faculty of Arts and Sciences, Ondokuz Mayıs University, Turkey, for use of the Stoe IPDS II diffractometer (purchased under grant No. F279 of the University Research Fund).

references
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