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A new cadmium-thio­cyanate complex, namely catena-poly[1-carb­oxy­methyl-4-(di­methyl­amino)­pyridinium [cadmium(II)-tri-[mu]-thio­cyanato-[kappa]4N:S;[kappa]2S:N] [[[4-(di­methyl­amino)­pyridinium-1-acetate-[kappa]2O,O']­cadmium(II)]-di-[mu]-thio­cyan­ato-[kappa]2N:S;[kappa]2S:N]], {(C9H13N2O2)[Cd(NCS)3][Cd(NCS)2(C9H12N2O2)]}n, was syn­thesized by the reaction of 4-(di­methyl­amino)­pyridinium-1-acetate, cad­mium nitrate tetra­hydrate and potassium thio­cyanide in aqueous solution. In the crystal structure, two types of CdII atoms are observed in distorted octa­hedral coordination environments. One type of CdII atom is coordinated by two O atoms from the carboxyl­ate group of the 4-(di­methyl­amino)­pyridinium-1-ace­tate ligand and by two N atoms and two S atoms from four different thio­cyanate ligands, while the second type of CdII atom is coordinated by three N atoms and three S atoms from six different thio­cyanate ligands. Neighbouring CdII atoms are linked by thio­cyanate bridges to form a one-dimensional zigzag chain and a one-dimensional coordination polymer. Hydrogen-bond inter­actions are involved in the formation of the supra­molecular network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229615011298/yo3008sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229615011298/yo3008Isup2.hkl
Contains datablock I

doc

Microsoft Word (DOC) file https://doi.org/10.1107/S2053229615011298/yo3008Isup3.doc
Supplementary material

doc

Microsoft Word (DOC) file https://doi.org/10.1107/S2053229615011298/yo3008sup1.doc
Responds to the reviewers comments

CCDC reference: 1405920

Computing details top

Data collection: CrystalClear (Rigaku, 2005); cell refinement: CrystalClear (Rigaku, 2005); data reduction: CrystalClear (Rigaku, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

catena-Poly[1-carboxymethyl-4-(dimethylamino)pyridinium [cadmium(II)-tri-µ-thiocyanato-κ4N:S;κ2S:N] [[[4-(dimethylamino)pyridinium-1-acetate-κ2O,O]cadmium(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N]] top
Crystal data top
(C9H13N2O2)[Cd(NCS)3][Cd(NCS)2(C9H12N2O2)]F(000) = 1736
Mr = 876.62Dx = 1.798 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7320 reflections
a = 10.040 (2) Åθ = 3.2–27.5°
b = 29.500 (6) ŵ = 1.68 mm1
c = 10.966 (2) ÅT = 293 K
β = 94.58 (3)°Block, colourless
V = 3237.9 (11) Å30.20 × 0.20 × 0.20 mm
Z = 4
Data collection top
Rigaku SCXmini
diffractometer
3882 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.105
Graphite monochromatorθmax = 27.5°, θmin = 3.2°
ω scansh = 1213
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2005)
k = 3831
Tmin = 0.730, Tmax = 0.730l = 1414
20257 measured reflections3 standard reflections every 180 reflections
7320 independent reflections intensity decay: none
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.071H-atom parameters constrained
wR(F2) = 0.111 w = 1/[σ2(Fo2) + (0.0208P)2 + 1.2625P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max < 0.001
7320 reflectionsΔρmax = 0.59 e Å3
393 parametersΔρmin = 0.64 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008)
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0819 (12)
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
Cd10.51914 (5)0.041738 (18)0.75495 (4)0.04176 (17)
Cd20.94922 (6)0.255263 (17)0.56172 (4)0.04225 (17)
S51.1785 (2)0.28037 (7)0.46280 (18)0.0567 (6)
S30.7662 (2)0.30422 (7)0.41403 (16)0.0532 (6)
S10.7043 (2)0.01086 (7)0.67081 (17)0.0544 (6)
S40.9538 (2)0.33571 (7)0.68868 (17)0.0556 (6)
S20.6891 (2)0.06062 (7)0.95530 (18)0.0582 (6)
C110.6415 (7)0.0243 (3)1.0555 (7)0.047 (2)
C100.6493 (7)0.0218 (2)0.5270 (7)0.0409 (19)
O30.9978 (5)0.02235 (16)0.8686 (4)0.0461 (13)
N51.0248 (6)0.09758 (18)0.7348 (5)0.0400 (15)
O10.5522 (5)0.11346 (17)0.6792 (5)0.0615 (15)
N60.8406 (6)0.07528 (19)0.3917 (5)0.0427 (15)
N30.3829 (6)0.0295 (2)0.5737 (6)0.0550 (19)
N10.4138 (6)0.18172 (19)0.5431 (5)0.0423 (15)
C231.1212 (7)0.2791 (2)0.3182 (7)0.0422 (19)
N70.9259 (7)0.19719 (19)0.4235 (6)0.058 (2)
C210.7736 (7)0.2815 (2)0.2773 (6)0.0391 (18)
C140.9012 (7)0.0841 (2)0.5000 (6)0.0329 (16)
C50.3119 (7)0.1592 (3)0.4806 (7)0.055 (2)
H50.24070.14910.52250.066*
C181.0495 (7)0.0544 (2)0.9219 (6)0.0372 (17)
O20.3833 (5)0.11245 (18)0.7918 (4)0.0594 (15)
N20.4255 (6)0.1540 (2)0.1749 (6)0.0503 (17)
N80.7729 (6)0.2325 (2)0.6798 (5)0.0499 (17)
C220.9376 (7)0.3155 (2)0.8274 (7)0.0418 (19)
N40.3894 (7)0.0003 (2)0.8721 (6)0.067 (2)
C131.0352 (6)0.0712 (2)0.5340 (6)0.0360 (17)
H131.08600.05820.47590.043*
C20.5148 (7)0.1921 (2)0.3589 (7)0.0459 (19)
H20.58120.20590.31730.055*
C30.4159 (7)0.1656 (2)0.2934 (7)0.0392 (18)
C121.0906 (7)0.0775 (2)0.6498 (6)0.0407 (18)
H121.17730.06750.67000.049*
C150.8366 (7)0.1062 (2)0.5929 (7)0.0447 (19)
H150.75010.11700.57560.054*
O41.0872 (6)0.05409 (16)1.0398 (4)0.0576 (15)
H41.07180.02911.06840.086*
C171.0794 (8)0.0986 (2)0.8622 (6)0.049 (2)
H17A1.03960.12340.90490.059*
H17B1.17520.10350.86610.059*
C200.7022 (7)0.0894 (3)0.3592 (7)0.063 (2)
H20A0.64560.07750.41810.094*
H20B0.67330.07800.27950.094*
H20C0.69700.12190.35880.094*
N91.0867 (7)0.2201 (2)0.7154 (6)0.062 (2)
C160.8971 (8)0.1121 (2)0.7060 (6)0.044 (2)
H160.85100.12640.76540.053*
C70.4553 (7)0.1312 (3)0.7228 (6)0.0386 (18)
C60.4211 (8)0.1804 (2)0.6787 (6)0.051 (2)
H6A0.33610.18960.70710.061*
H6B0.48930.20120.71220.061*
C10.5142 (7)0.1977 (2)0.4827 (7)0.048 (2)
H10.58450.21290.52530.058*
C80.5284 (8)0.1722 (3)0.1015 (7)0.072 (3)
H8A0.49510.17310.01710.108*
H8B0.60630.15330.11070.108*
H8C0.55150.20240.12880.108*
C90.3330 (8)0.1209 (3)0.1148 (7)0.072 (3)
H9A0.34320.09220.15610.108*
H9B0.35230.11730.03100.108*
H9C0.24280.13140.11790.108*
C190.9057 (8)0.0497 (2)0.2990 (6)0.057 (2)
H19A0.98560.06510.27990.086*
H19B0.84610.04710.22640.086*
H19C0.92820.01990.32970.086*
C40.3113 (8)0.1513 (3)0.3615 (7)0.063 (2)
H4A0.23940.13590.32220.076*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0403 (3)0.0544 (4)0.0309 (3)0.0051 (3)0.0047 (2)0.0025 (3)
Cd20.0531 (4)0.0447 (3)0.0301 (3)0.0018 (3)0.0104 (3)0.0000 (3)
S50.0506 (14)0.0734 (15)0.0462 (12)0.0063 (12)0.0051 (11)0.0013 (11)
S30.0717 (16)0.0585 (13)0.0316 (11)0.0129 (12)0.0177 (10)0.0005 (10)
S10.0514 (13)0.0723 (15)0.0373 (11)0.0265 (12)0.0097 (10)0.0119 (11)
S40.0853 (17)0.0441 (12)0.0388 (12)0.0061 (12)0.0135 (11)0.0010 (10)
S20.0507 (14)0.0789 (16)0.0438 (12)0.0205 (12)0.0029 (10)0.0098 (11)
C110.036 (5)0.069 (6)0.033 (5)0.008 (4)0.008 (4)0.013 (4)
C100.030 (4)0.036 (4)0.057 (5)0.008 (3)0.005 (4)0.001 (4)
O30.058 (4)0.046 (3)0.034 (3)0.009 (3)0.000 (3)0.007 (2)
N50.051 (4)0.034 (3)0.037 (4)0.003 (3)0.017 (3)0.005 (3)
O10.052 (4)0.061 (4)0.074 (4)0.018 (3)0.022 (3)0.012 (3)
N60.038 (4)0.046 (4)0.045 (4)0.006 (3)0.005 (3)0.003 (3)
N30.033 (4)0.084 (5)0.047 (4)0.008 (3)0.001 (3)0.012 (4)
N10.044 (4)0.043 (4)0.041 (4)0.005 (3)0.008 (3)0.003 (3)
C230.039 (5)0.041 (4)0.049 (5)0.012 (4)0.021 (4)0.000 (4)
N70.094 (6)0.040 (4)0.040 (4)0.016 (4)0.010 (4)0.001 (3)
C210.039 (5)0.037 (4)0.041 (4)0.001 (4)0.002 (4)0.013 (4)
C140.037 (4)0.025 (4)0.038 (4)0.003 (3)0.010 (4)0.006 (3)
C50.029 (5)0.087 (6)0.050 (5)0.010 (4)0.012 (4)0.009 (5)
C180.034 (4)0.048 (5)0.030 (4)0.006 (4)0.010 (3)0.014 (4)
O20.050 (4)0.074 (4)0.057 (4)0.006 (3)0.020 (3)0.006 (3)
N20.049 (4)0.055 (4)0.046 (4)0.007 (3)0.002 (4)0.008 (3)
N80.061 (5)0.066 (4)0.024 (3)0.004 (4)0.005 (3)0.001 (3)
C220.044 (5)0.039 (4)0.043 (5)0.008 (4)0.004 (4)0.013 (4)
N40.057 (5)0.099 (6)0.044 (4)0.029 (4)0.002 (4)0.012 (4)
C130.031 (4)0.044 (4)0.035 (4)0.010 (3)0.015 (3)0.000 (4)
C20.043 (5)0.051 (5)0.045 (5)0.006 (4)0.011 (4)0.006 (4)
C30.032 (4)0.038 (4)0.046 (5)0.001 (4)0.005 (4)0.009 (4)
C120.033 (5)0.049 (5)0.041 (5)0.003 (4)0.010 (4)0.000 (4)
C150.036 (5)0.049 (5)0.051 (5)0.013 (4)0.020 (4)0.000 (4)
O40.089 (4)0.051 (3)0.033 (3)0.024 (3)0.001 (3)0.004 (2)
C170.064 (6)0.051 (5)0.033 (4)0.018 (4)0.006 (4)0.015 (4)
C200.051 (6)0.066 (6)0.069 (6)0.007 (5)0.007 (5)0.002 (5)
N90.061 (5)0.078 (5)0.046 (4)0.014 (4)0.005 (4)0.007 (4)
C160.064 (6)0.034 (4)0.040 (5)0.014 (4)0.032 (4)0.001 (4)
C70.021 (4)0.063 (5)0.032 (4)0.005 (4)0.002 (3)0.004 (4)
C60.059 (6)0.054 (5)0.042 (5)0.008 (4)0.012 (4)0.014 (4)
C10.037 (5)0.047 (5)0.060 (5)0.013 (4)0.001 (4)0.005 (4)
C80.071 (6)0.085 (7)0.063 (6)0.012 (5)0.028 (5)0.008 (5)
C90.082 (7)0.082 (6)0.050 (5)0.029 (6)0.012 (5)0.002 (5)
C190.067 (6)0.067 (6)0.035 (4)0.011 (5)0.007 (4)0.019 (4)
C40.048 (6)0.092 (7)0.050 (6)0.019 (5)0.006 (5)0.015 (5)
Geometric parameters (Å, º) top
Cd1—N42.260 (7)C18—C171.502 (9)
Cd1—O12.306 (5)O2—C71.220 (8)
Cd1—N32.349 (6)N2—C31.354 (8)
Cd1—O22.542 (5)N2—C81.462 (9)
Cd1—S12.643 (2)N2—C91.468 (8)
Cd1—S22.730 (2)N8—C21iv1.146 (8)
Cd2—N72.287 (6)C22—N7iv1.133 (8)
Cd2—N92.335 (6)N4—C11i1.138 (8)
Cd2—N82.372 (6)C13—C121.357 (8)
Cd2—S52.724 (2)C13—H130.9300
Cd2—S42.750 (2)C2—C11.369 (9)
Cd2—S32.759 (2)C2—C31.414 (9)
S5—C231.643 (8)C2—H20.9300
S3—C211.649 (7)C3—C41.403 (9)
S1—C101.661 (8)C12—H120.9300
S4—C221.654 (8)C15—C161.348 (9)
S2—C111.633 (8)C15—H150.9300
C11—N4i1.138 (8)O4—H40.8200
C10—N3ii1.148 (8)C17—H17A0.9700
O3—C181.206 (7)C17—H17B0.9700
N5—C121.325 (8)C20—H20A0.9600
N5—C161.365 (8)C20—H20B0.9600
N5—C171.460 (7)C20—H20C0.9600
O1—C71.234 (8)N9—C23iv1.153 (8)
N6—C141.316 (8)C16—H160.9300
N6—C191.463 (8)C7—C61.559 (9)
N6—C201.467 (8)C6—H6A0.9700
N3—C10ii1.148 (8)C6—H6B0.9700
N1—C11.336 (8)C1—H10.9300
N1—C51.359 (8)C8—H8A0.9600
N1—C61.483 (8)C8—H8B0.9600
C23—N9iii1.153 (8)C8—H8C0.9600
N7—C22iii1.133 (8)C9—H9A0.9600
C21—N8iii1.146 (8)C9—H9B0.9600
C14—C151.410 (8)C9—H9C0.9600
C14—C131.419 (8)C19—H19A0.9600
C5—C41.326 (9)C19—H19B0.9600
C5—H50.9300C19—H19C0.9600
C18—O41.318 (7)C4—H4A0.9300
N4—Cd1—O1143.7 (2)C11i—N4—Cd1160.7 (7)
N4—Cd1—N394.3 (2)C12—C13—C14121.2 (6)
O1—Cd1—N385.8 (2)C12—C13—H13119.4
N4—Cd1—O290.7 (2)C14—C13—H13119.4
O1—Cd1—O253.04 (16)C1—C2—C3120.8 (7)
N3—Cd1—O288.68 (19)C1—C2—H2119.6
N4—Cd1—S1109.5 (2)C3—C2—H2119.6
O1—Cd1—S1106.72 (14)N2—C3—C4123.3 (7)
N3—Cd1—S189.58 (15)N2—C3—C2121.8 (7)
O2—Cd1—S1159.76 (13)C4—C3—C2114.9 (7)
N4—Cd1—S290.27 (16)N5—C12—C13122.0 (6)
O1—Cd1—S290.23 (14)N5—C12—H12119.0
N3—Cd1—S2175.42 (17)C13—C12—H12119.0
O2—Cd1—S290.78 (12)C16—C15—C14121.7 (7)
S1—Cd1—S289.36 (7)C16—C15—H15119.2
N7—Cd2—N999.7 (2)C14—C15—H15119.2
N7—Cd2—N896.2 (2)C18—O4—H4109.5
N9—Cd2—N884.5 (2)N5—C17—C18109.0 (5)
N7—Cd2—S589.13 (18)N5—C17—H17A109.9
N9—Cd2—S586.47 (18)C18—C17—H17A109.9
N8—Cd2—S5170.17 (14)N5—C17—H17B109.9
N7—Cd2—S4168.13 (16)C18—C17—H17B109.9
N9—Cd2—S491.89 (17)H17A—C17—H17B108.3
N8—Cd2—S487.16 (15)N6—C20—H20A109.5
S5—Cd2—S489.23 (7)N6—C20—H20B109.5
N7—Cd2—S388.55 (17)H20A—C20—H20B109.5
N9—Cd2—S3169.80 (17)N6—C20—H20C109.5
N8—Cd2—S388.70 (15)H20A—C20—H20C109.5
S5—Cd2—S399.69 (6)H20B—C20—H20C109.5
S4—Cd2—S380.14 (6)C23iv—N9—Cd2144.2 (6)
C23—S5—Cd297.8 (3)C15—C16—N5121.2 (6)
C21—S3—Cd2104.2 (2)C15—C16—H16119.4
C10—S1—Cd1104.9 (2)N5—C16—H16119.4
C22—S4—Cd298.9 (2)O2—C7—O1124.9 (8)
C11—S2—Cd1102.1 (2)O2—C7—C6119.2 (7)
N4i—C11—S2177.9 (7)O1—C7—C6115.8 (7)
N3ii—C10—S1177.0 (7)N1—C6—C7109.1 (5)
C12—N5—C16119.3 (6)N1—C6—H6A109.9
C12—N5—C17120.9 (6)C7—C6—H6A109.9
C16—N5—C17119.3 (6)N1—C6—H6B109.9
C7—O1—Cd196.3 (5)C7—C6—H6B109.9
C14—N6—C19122.0 (6)H6A—C6—H6B108.3
C14—N6—C20121.6 (6)N1—C1—C2120.8 (7)
C19—N6—C20116.4 (6)N1—C1—H1119.6
C10ii—N3—Cd1160.8 (6)C2—C1—H1119.6
C1—N1—C5119.3 (6)N2—C8—H8A109.5
C1—N1—C6121.9 (6)N2—C8—H8B109.5
C5—N1—C6117.9 (6)H8A—C8—H8B109.5
N9iii—C23—S5176.1 (7)N2—C8—H8C109.5
C22iii—N7—Cd2148.3 (6)H8A—C8—H8C109.5
N8iii—C21—S3176.0 (7)H8B—C8—H8C109.5
N6—C14—C15122.5 (7)N2—C9—H9A109.5
N6—C14—C13123.0 (6)N2—C9—H9B109.5
C15—C14—C13114.5 (6)H9A—C9—H9B109.5
C4—C5—N1121.8 (7)N2—C9—H9C109.5
C4—C5—H5119.1H9A—C9—H9C109.5
N1—C5—H5119.1H9B—C9—H9C109.5
O3—C18—O4123.3 (7)N6—C19—H19A109.5
O3—C18—C17124.3 (6)N6—C19—H19B109.5
O4—C18—C17112.4 (6)H19A—C19—H19B109.5
C7—O2—Cd185.5 (5)N6—C19—H19C109.5
C3—N2—C8122.8 (6)H19A—C19—H19C109.5
C3—N2—C9120.6 (6)H19B—C19—H19C109.5
C8—N2—C9116.6 (6)C5—C4—C3121.8 (8)
C21iv—N8—Cd2131.5 (6)C5—C4—H4A119.1
N7iv—C22—S4178.1 (7)C3—C4—H4A119.1
N7—Cd2—S5—C2347.9 (3)S1—Cd1—O2—C72.3 (6)
N9—Cd2—S5—C23147.8 (3)S2—Cd1—O2—C792.6 (4)
N8—Cd2—S5—C23171.3 (9)N7—Cd2—N8—C21iv111.1 (7)
S4—Cd2—S5—C23120.3 (3)N9—Cd2—N8—C21iv11.8 (7)
S3—Cd2—S5—C2340.4 (3)S5—Cd2—N8—C21iv11.7 (15)
N7—Cd2—S3—C2123.2 (3)S4—Cd2—N8—C21iv80.3 (7)
N9—Cd2—S3—C21167.8 (10)S3—Cd2—N8—C21iv160.5 (7)
N8—Cd2—S3—C21119.5 (3)Cd2—S4—C22—N7iv169 (23)
S5—Cd2—S3—C2165.7 (3)O1—Cd1—N4—C11i132 (2)
S4—Cd2—S3—C21153.2 (3)N3—Cd1—N4—C11i139 (2)
N4—Cd1—S1—C10101.8 (3)O2—Cd1—N4—C11i132 (2)
O1—Cd1—S1—C1078.1 (3)S1—Cd1—N4—C11i48 (2)
N3—Cd1—S1—C107.4 (3)S2—Cd1—N4—C11i41 (2)
O2—Cd1—S1—C1077.7 (4)N6—C14—C13—C12174.4 (6)
S2—Cd1—S1—C10168.2 (3)C15—C14—C13—C124.1 (9)
N7—Cd2—S4—C22149.4 (9)C8—N2—C3—C4174.5 (7)
N9—Cd2—S4—C2242.0 (3)C9—N2—C3—C47.2 (10)
N8—Cd2—S4—C2242.4 (3)C8—N2—C3—C27.8 (10)
S5—Cd2—S4—C22128.5 (3)C9—N2—C3—C2170.5 (7)
S3—Cd2—S4—C22131.6 (3)C1—C2—C3—N2170.0 (7)
N4—Cd1—S2—C1113.5 (3)C1—C2—C3—C47.9 (10)
O1—Cd1—S2—C11157.2 (3)C16—N5—C12—C130.5 (10)
N3—Cd1—S2—C11173 (2)C17—N5—C12—C13171.8 (6)
O2—Cd1—S2—C11104.2 (3)C14—C13—C12—N52.8 (10)
S1—Cd1—S2—C1196.1 (3)N6—C14—C15—C16175.2 (6)
Cd1—S2—C11—N4i168 (24)C13—C14—C15—C163.2 (10)
Cd1—S1—C10—N3ii148 (13)C12—N5—C17—C1881.4 (8)
N4—Cd1—O1—C72.9 (6)C16—N5—C17—C1889.9 (7)
N3—Cd1—O1—C788.7 (4)O3—C18—C17—N55.2 (10)
O2—Cd1—O1—C72.8 (4)O4—C18—C17—N5175.2 (6)
S1—Cd1—O1—C7177.0 (4)N7—Cd2—N9—C23iv157.5 (11)
S2—Cd1—O1—C793.6 (4)N8—Cd2—N9—C23iv62.1 (11)
N4—Cd1—N3—C10ii136.8 (19)S5—Cd2—N9—C23iv114.0 (11)
O1—Cd1—N3—C10ii79.6 (19)S4—Cd2—N9—C23iv24.9 (11)
O2—Cd1—N3—C10ii132.6 (19)S3—Cd2—N9—C23iv14 (2)
S1—Cd1—N3—C10ii27.2 (19)C14—C15—C16—N51.1 (11)
S2—Cd1—N3—C10ii49 (3)C12—N5—C16—C150.4 (10)
Cd2—S5—C23—N9iii158 (12)C17—N5—C16—C15171.1 (6)
N9—Cd2—N7—C22iii123.0 (13)Cd1—O2—C7—O15.2 (7)
N8—Cd2—N7—C22iii151.5 (13)Cd1—O2—C7—C6171.3 (6)
S5—Cd2—N7—C22iii36.7 (13)Cd1—O1—C7—O25.8 (8)
S4—Cd2—N7—C22iii45.4 (19)Cd1—O1—C7—C6170.9 (5)
S3—Cd2—N7—C22iii63.0 (13)C1—N1—C6—C7101.0 (8)
Cd2—S3—C21—N8iii177 (100)C5—N1—C6—C768.0 (8)
C19—N6—C14—C15175.8 (6)O2—C7—C6—N1126.4 (7)
C20—N6—C14—C152.1 (10)O1—C7—C6—N150.4 (8)
C19—N6—C14—C132.5 (10)C5—N1—C1—C20.6 (10)
C20—N6—C14—C13179.6 (6)C6—N1—C1—C2169.5 (6)
C1—N1—C5—C42.3 (11)C3—C2—C1—N15.9 (11)
C6—N1—C5—C4167.0 (7)N1—C5—C4—C30.2 (13)
N4—Cd1—O2—C7177.2 (4)N2—C3—C4—C5172.7 (8)
O1—Cd1—O2—C72.9 (4)C2—C3—C4—C55.2 (11)
N3—Cd1—O2—C782.9 (4)
Symmetry codes: (i) x+1, y, z+2; (ii) x+1, y, z+1; (iii) x, y+1/2, z1/2; (iv) x, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4···O3v0.821.832.638 (6)168
C16—H16···S3iv0.932.793.674 (7)159
C17—H17B···O2vi0.972.323.233 (9)157
C1—H1···N80.932.503.403 (9)163
C15—H15···O10.932.373.088 (9)134
Symmetry codes: (iv) x, y+1/2, z+1/2; (v) x+2, y, z+2; (vi) x+1, y, z.
 

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