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catena-Poly[[[4-amino-N-(quinoxalin-2-yl)benzene­sulfonamidato]aqua­cadmium(II)]-μ-4-amino-N-(quinoxalin-2-yl)benzene­sulfonamidato], [Cd(C14H11N4O2S)2(H2O)], has been synthesized hydro­thermally and characterized by single-crystal X-ray diffraction, elemental analysis, fluorescence, IR and thermal analysis. Single-crystal X-ray analysis reveals that the complex is a one-dimensional zigzag chain structure, and the CdII cation has a distorted octa­hedral coordination geometry formed by five N atoms from three different sulfa­quinoxaline ligands and one O atom from a water mol­ecule. The fluorescence spectrum reveals that the complex emits strong blue fluorescence and thermal analysis shows that the complex has high thermal stability.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010827011302711X/fg3310sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010827011302711X/fg3310Isup2.hkl
Contains datablock I

CCDC reference: 964428

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SMART (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXL2013 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

catena-Poly[[[4-amino-N-(quinoxalin-2-yl)benzenesulfonamidato]aquacadmium(II)]-µ-4-amino-N-(quinoxalin-2-yl)benzenesulfonamidato] top
Crystal data top
[Cd(C14H11N4O2S)2(H2O)]F(000) = 1472
Mr = 729.07Dx = 1.636 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54184 Å
a = 8.2871 (2) ÅCell parameters from 8105 reflections
b = 30.7094 (6) Åθ = 4.1–75.6°
c = 12.1783 (2) ŵ = 7.69 mm1
β = 107.289 (2)°T = 100 K
V = 2959.25 (11) Å3Strip, bright yellow
Z = 40.06 × 0.05 × 0.04 mm
Data collection top
Agilent SuperNova Dual
diffractometer with Cu at zero and Atlas CCD detector
6044 independent reflections
Radiation source: fine-focus sealed tube5543 reflections with I > 2σ(I)
Detector resolution: 10.5594 pixels mm-1Rint = 0.022
φ and ω scansθmax = 75.9°, θmin = 4.1°
Absorption correction: multi-scan
(CrysAlis PRO; Agilent, 2013)
h = 910
Tmin = 0.656, Tmax = 0.749k = 3438
13702 measured reflectionsl = 159
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)] = 0.025Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.063H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0268P)2 + 2.2508P]
where P = (Fo2 + 2Fc2)/3
6044 reflections(Δ/σ)max = 0.001
578 parametersΔρmax = 0.36 e Å3
305 restraintsΔρmin = 0.61 e Å3
Special details top

Experimental. Absorption correction: CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44). Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.80968 (2)0.18230 (2)0.13454 (2)0.01821 (5)
S21.41736 (7)0.29854 (2)0.05635 (4)0.01973 (11)
O21.4534 (2)0.25549 (5)0.09450 (14)0.0226 (3)
O10.5410 (2)0.20597 (6)0.10453 (15)0.0266 (4)
N10.8642 (2)0.25783 (6)0.14519 (17)0.0205 (4)
N70.7524 (2)0.15223 (6)0.05567 (15)0.0184 (4)
C161.1602 (3)0.27389 (7)0.16896 (17)0.0165 (4)
H161.18580.26820.24900.020*
C150.9943 (3)0.27157 (7)0.09856 (18)0.0168 (4)
C171.2884 (3)0.28454 (7)0.12181 (18)0.0179 (4)
H171.40190.28680.16970.022*
C201.2500 (3)0.29191 (7)0.00417 (17)0.0165 (4)
C180.9556 (3)0.28056 (7)0.01825 (19)0.0216 (4)
H180.84140.27990.06530.026*
N80.8516 (3)0.11005 (7)0.2290 (2)0.0393 (6)
C191.0832 (3)0.29043 (8)0.06624 (18)0.0216 (4)
H191.05740.29610.14630.026*
C100.6346 (3)0.14015 (7)0.15551 (19)0.0218 (4)
C70.9146 (3)0.14362 (7)0.0419 (2)0.0218 (4)
C110.4613 (3)0.14790 (8)0.1712 (2)0.0260 (5)
H110.42570.16120.11190.031*
C90.6846 (4)0.11897 (8)0.2435 (2)0.0304 (5)
C120.3444 (4)0.13614 (9)0.2726 (2)0.0385 (7)
H120.22800.14140.28290.046*
C140.5600 (5)0.10771 (9)0.3473 (2)0.0490 (9)
H140.59210.09400.40750.059*
C80.9624 (4)0.12178 (8)0.1327 (2)0.0330 (6)
H81.07850.11570.12190.040*
O31.5563 (2)0.31803 (6)0.03103 (15)0.0299 (4)
N51.0173 (2)0.15839 (7)0.06109 (17)0.0241 (4)
N41.2486 (9)0.3854 (4)0.2852 (10)0.0159 (15)0.504 (7)
C211.2867 (9)0.3707 (3)0.1802 (9)0.0177 (15)0.504 (7)
C241.2099 (9)0.4293 (3)0.3022 (8)0.0218 (14)0.504 (7)
C130.3935 (5)0.11658 (10)0.3607 (2)0.0495 (9)
H130.31060.10930.43090.059*
N31.2357 (9)0.43870 (16)0.1002 (5)0.0333 (12)0.504 (7)
C221.2801 (9)0.3978 (2)0.0855 (5)0.0254 (12)0.504 (7)
H221.30870.38570.01040.030*0.504 (7)
N21.3519 (3)0.32636 (6)0.16987 (17)0.0261 (4)
S11.2028 (4)0.14390 (9)0.1402 (3)0.0186 (5)0.504 (7)
O41.2642 (4)0.17418 (11)0.2343 (4)0.0255 (10)0.504 (7)
O51.3055 (6)0.13701 (15)0.0638 (5)0.0239 (10)0.504 (7)
C11.1714 (17)0.0929 (7)0.1971 (14)0.0194 (17)0.504 (7)
C21.1640 (9)0.09111 (19)0.3104 (5)0.0248 (12)0.504 (7)
H21.17700.11690.35520.030*0.504 (7)
C51.125 (2)0.0162 (10)0.179 (3)0.027 (2)0.504 (7)
H51.10710.00940.13330.033*0.504 (7)
C61.160 (5)0.0549 (8)0.132 (3)0.0279 (9)0.504 (7)
H61.17480.05560.05740.033*0.504 (7)
C251.1839 (12)0.4493 (6)0.4094 (14)0.0239 (16)0.504 (7)
H251.18660.43210.47380.029*0.504 (7)
C231.2030 (10)0.4557 (2)0.2095 (5)0.0298 (13)0.504 (7)
C261.1544 (12)0.4931 (5)0.4229 (14)0.035 (2)0.504 (7)
H261.14140.50630.49560.042*0.504 (7)
C271.1437 (11)0.5181 (3)0.3322 (8)0.0419 (17)0.504 (7)
H271.12150.54840.34330.050*0.504 (7)
C281.1641 (11)0.5005 (2)0.2270 (6)0.0425 (15)0.504 (7)
H281.15250.51800.16560.051*0.504 (7)
C41.1166 (10)0.0138 (2)0.2917 (6)0.0278 (13)0.504 (7)
C31.1377 (9)0.05188 (17)0.3564 (4)0.0264 (12)0.504 (7)
H31.13390.05070.43350.032*0.504 (7)
N61.0878 (11)0.02510 (16)0.3386 (5)0.0349 (13)0.504 (7)
H2N1.089 (9)0.025 (2)0.411 (7)0.042*0.5036
S1A1.2084 (4)0.13902 (9)0.1039 (3)0.0197 (5)0.496 (7)
O4A1.2937 (4)0.17208 (11)0.1867 (4)0.0208 (9)*0.496 (7)
O5A1.2843 (6)0.12803 (17)0.0142 (5)0.0261 (11)0.496 (7)
N3B1.3348 (10)0.44017 (16)0.0786 (4)0.0339 (13)0.496 (7)
N6A1.1951 (13)0.02244 (18)0.3637 (5)0.0444 (17)0.496 (7)
H22N1.199 (8)0.026 (3)0.423 (5)0.053*0.4964
C23B1.2909 (11)0.4571 (2)0.1880 (6)0.0314 (14)0.496 (7)
C21B1.3440 (9)0.3697 (4)0.1639 (8)0.0163 (15)0.496 (7)
C22B1.3613 (10)0.3982 (2)0.0674 (6)0.0272 (13)0.496 (7)
H22B1.39340.38600.00770.033*0.496 (7)
N4B1.2996 (10)0.3868 (4)0.2700 (10)0.0163 (15)0.496 (7)
C25B1.2315 (12)0.4475 (6)0.3959 (14)0.0239 (16)0.496 (7)
H25B1.21970.42900.46030.029*0.496 (7)
C26B1.2092 (12)0.4913 (5)0.4100 (12)0.0286 (19)0.496 (7)
H26B1.18280.50340.48500.034*0.496 (7)
C28B1.2655 (12)0.5026 (2)0.2043 (6)0.0417 (17)0.496 (7)
H28B1.27660.52110.13990.050*0.496 (7)
C24B1.2724 (9)0.4301 (3)0.2842 (7)0.0204 (14)0.496 (7)
C27B1.2251 (12)0.5198 (3)0.3119 (8)0.0411 (17)0.496 (7)
H27B1.20750.55020.32290.049*0.496 (7)
C1A1.2083 (17)0.0919 (7)0.1859 (14)0.0194 (17)0.496 (7)
C2A1.2425 (10)0.09299 (19)0.3033 (5)0.0257 (12)0.496 (7)
H2A1.270 (7)0.121 (2)0.344 (5)0.031*0.496 (7)
C3A1.2400 (11)0.05491 (18)0.3626 (4)0.0321 (14)0.496 (7)
H3A1.26750.05580.44400.038*0.496 (7)
C4A1.1972 (11)0.0143 (2)0.3051 (6)0.0297 (14)0.496 (7)
C5A1.163 (3)0.0142 (11)0.186 (3)0.027 (2)0.496 (7)
H5A1.14120.01250.14500.033*0.496 (7)
C6A1.161 (5)0.0528 (8)0.127 (3)0.0279 (9)0.496 (7)
H6A1.12640.05260.04580.033*0.496 (7)
H1W0.500 (4)0.2176 (12)0.038 (3)0.044 (9)*
H2W0.473 (5)0.1878 (14)0.119 (4)0.064 (12)*
H3N0.768 (4)0.2713 (11)0.109 (3)0.036 (8)*
H4N0.892 (4)0.2620 (10)0.219 (3)0.030 (8)*
H1N1.125 (6)0.0486 (17)0.316 (4)0.091 (16)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02152 (8)0.01905 (8)0.01406 (8)0.00422 (5)0.00527 (5)0.00026 (5)
S20.0227 (2)0.0204 (3)0.0177 (2)0.00455 (19)0.00852 (19)0.00223 (19)
O20.0264 (8)0.0211 (8)0.0223 (8)0.0008 (6)0.0101 (6)0.0008 (6)
O10.0175 (8)0.0378 (10)0.0234 (9)0.0056 (7)0.0047 (6)0.0015 (7)
N10.0187 (9)0.0230 (10)0.0209 (10)0.0019 (7)0.0073 (7)0.0036 (8)
N70.0212 (9)0.0171 (9)0.0172 (8)0.0009 (7)0.0061 (7)0.0018 (7)
C160.0200 (10)0.0161 (10)0.0126 (9)0.0012 (8)0.0037 (8)0.0010 (7)
C150.0161 (9)0.0137 (9)0.0209 (10)0.0001 (7)0.0062 (8)0.0029 (8)
C170.0154 (9)0.0214 (11)0.0146 (9)0.0002 (8)0.0009 (7)0.0023 (8)
C200.0179 (9)0.0169 (10)0.0145 (9)0.0013 (8)0.0044 (7)0.0011 (8)
C180.0170 (10)0.0241 (11)0.0198 (10)0.0012 (8)0.0005 (8)0.0013 (9)
N80.0707 (17)0.0224 (11)0.0357 (13)0.0033 (11)0.0326 (12)0.0008 (9)
C190.0242 (11)0.0242 (11)0.0133 (9)0.0025 (9)0.0008 (8)0.0022 (8)
C100.0326 (12)0.0134 (10)0.0163 (10)0.0009 (8)0.0027 (9)0.0020 (8)
C70.0245 (11)0.0172 (10)0.0266 (11)0.0013 (8)0.0120 (9)0.0052 (9)
C110.0291 (12)0.0184 (11)0.0242 (11)0.0026 (9)0.0019 (9)0.0032 (9)
C90.0581 (16)0.0155 (11)0.0191 (11)0.0017 (10)0.0139 (11)0.0011 (9)
C120.0441 (15)0.0242 (13)0.0308 (14)0.0096 (11)0.0140 (11)0.0100 (11)
C140.101 (3)0.0235 (13)0.0198 (13)0.0150 (15)0.0131 (15)0.0068 (10)
C80.0411 (14)0.0236 (12)0.0442 (15)0.0069 (10)0.0279 (12)0.0048 (11)
O30.0237 (8)0.0403 (10)0.0278 (9)0.0135 (7)0.0108 (7)0.0113 (8)
N50.0181 (9)0.0257 (10)0.0274 (10)0.0002 (7)0.0052 (7)0.0078 (8)
N40.012 (4)0.017 (2)0.019 (3)0.003 (4)0.006 (3)0.001 (2)
C210.014 (4)0.015 (2)0.024 (3)0.001 (3)0.005 (3)0.006 (2)
C240.018 (3)0.016 (2)0.030 (3)0.002 (3)0.006 (3)0.003 (2)
C130.079 (2)0.0305 (15)0.0201 (13)0.0234 (15)0.0139 (13)0.0040 (11)
N30.044 (3)0.025 (2)0.030 (2)0.006 (2)0.010 (2)0.0088 (18)
C220.031 (3)0.026 (3)0.019 (3)0.001 (3)0.008 (3)0.0049 (19)
N20.0495 (13)0.0163 (9)0.0175 (9)0.0021 (8)0.0174 (9)0.0015 (7)
S10.0145 (6)0.0170 (8)0.0209 (12)0.0012 (5)0.0001 (9)0.0005 (8)
O40.0218 (17)0.0224 (17)0.027 (2)0.0044 (13)0.0016 (15)0.0041 (14)
O50.021 (2)0.028 (2)0.031 (3)0.0037 (15)0.019 (2)0.002 (2)
C10.014 (5)0.0180 (13)0.026 (3)0.003 (4)0.006 (3)0.0034 (19)
C20.027 (3)0.021 (2)0.022 (2)0.000 (2)0.001 (2)0.0038 (18)
C50.039 (7)0.018 (2)0.022 (3)0.007 (5)0.006 (6)0.004 (2)
C60.0381 (13)0.024 (2)0.020 (2)0.0046 (17)0.0069 (14)0.0006 (14)
C250.018 (5)0.0234 (16)0.031 (3)0.011 (4)0.009 (4)0.006 (2)
C230.035 (3)0.023 (2)0.028 (3)0.005 (3)0.005 (3)0.001 (2)
C260.031 (5)0.023 (3)0.050 (4)0.016 (5)0.011 (5)0.013 (3)
C270.051 (4)0.019 (3)0.047 (4)0.006 (4)0.001 (4)0.005 (2)
C280.054 (4)0.023 (3)0.046 (3)0.006 (3)0.008 (3)0.013 (2)
C40.036 (3)0.020 (2)0.025 (3)0.011 (3)0.007 (3)0.005 (2)
C30.036 (3)0.022 (2)0.018 (2)0.002 (2)0.005 (2)0.0012 (17)
N60.066 (4)0.015 (2)0.024 (3)0.001 (2)0.014 (3)0.0001 (18)
S1A0.0212 (8)0.0199 (8)0.0167 (12)0.0017 (5)0.0035 (9)0.0012 (8)
O5A0.026 (2)0.035 (2)0.021 (2)0.0005 (16)0.014 (2)0.0059 (19)
N3B0.056 (4)0.024 (2)0.021 (2)0.006 (3)0.011 (3)0.0026 (17)
N6A0.087 (5)0.019 (2)0.021 (3)0.003 (3)0.007 (3)0.0013 (19)
C23B0.049 (4)0.020 (2)0.025 (3)0.005 (3)0.012 (3)0.002 (2)
C21B0.014 (4)0.021 (3)0.014 (3)0.001 (3)0.004 (3)0.002 (2)
C22B0.037 (4)0.022 (2)0.020 (3)0.004 (3)0.004 (3)0.0023 (19)
N4B0.014 (4)0.014 (2)0.021 (3)0.004 (4)0.004 (3)0.001 (2)
C25B0.018 (5)0.0234 (16)0.031 (3)0.011 (4)0.009 (4)0.006 (2)
C26B0.030 (5)0.026 (3)0.033 (4)0.011 (4)0.014 (5)0.011 (3)
C28B0.072 (5)0.018 (3)0.037 (3)0.007 (3)0.020 (4)0.006 (2)
C24B0.019 (4)0.020 (2)0.023 (3)0.000 (3)0.008 (3)0.001 (2)
C27B0.057 (5)0.018 (3)0.049 (4)0.007 (4)0.017 (4)0.004 (3)
C1A0.014 (5)0.0180 (13)0.026 (3)0.003 (4)0.006 (3)0.0034 (19)
C2A0.036 (4)0.017 (2)0.021 (2)0.001 (3)0.004 (3)0.0037 (18)
C3A0.055 (4)0.020 (2)0.018 (2)0.003 (3)0.006 (3)0.0013 (18)
C4A0.047 (4)0.016 (2)0.023 (3)0.015 (3)0.006 (3)0.0001 (19)
C5A0.039 (7)0.018 (2)0.022 (3)0.007 (5)0.006 (6)0.004 (2)
C6A0.0381 (13)0.024 (2)0.020 (2)0.0046 (17)0.0069 (14)0.0006 (14)
Geometric parameters (Å, º) top
Cd1—O12.2665 (17)S1—O41.446 (4)
Cd1—N52.2836 (19)S1—O51.451 (4)
Cd1—N2i2.3176 (19)S1—C11.764 (19)
Cd1—N12.359 (2)C1—C61.400 (16)
Cd1—N72.4062 (18)C1—C21.400 (15)
Cd1—N4i2.416 (13)C2—C31.373 (8)
Cd1—N4Bi2.433 (13)C2—H20.9500
S2—O31.4450 (17)C5—C61.385 (15)
S2—O21.4613 (16)C5—C41.40 (3)
S2—N21.578 (2)C5—H50.9500
S2—C201.765 (2)C6—H60.9500
O1—H1W0.86 (4)C25—C261.37 (2)
O1—H2W0.85 (4)C25—H250.9500
N1—C151.423 (3)C23—C281.416 (9)
N1—H3N0.89 (3)C26—C271.370 (19)
N1—H4N0.87 (3)C26—H260.9500
N7—C71.331 (3)C27—C281.354 (12)
N7—C101.365 (3)C27—H270.9500
C16—C171.389 (3)C28—H280.9500
C16—C151.389 (3)C4—N61.375 (9)
C16—H160.9500C4—C31.392 (9)
C15—C181.390 (3)C3—H30.9500
C17—C201.391 (3)N6—H2N0.88 (8)
C17—H170.9500N6—H1N0.86 (5)
C20—C191.394 (3)S1A—O5A1.453 (4)
C18—C191.386 (3)S1A—O4A1.457 (4)
C18—H180.9500S1A—C1A1.757 (19)
N8—C81.308 (4)N3B—C22B1.309 (8)
N8—C91.369 (4)N3B—C23B1.374 (8)
C19—H190.9500N6A—C4A1.339 (9)
C10—C111.412 (3)N6A—H22N0.72 (7)
C10—C91.417 (3)N6A—H1N1.06 (5)
C7—N51.368 (3)C23B—C24B1.405 (11)
C7—C81.445 (3)C23B—C28B1.418 (9)
C11—C121.372 (3)C21B—N4B1.341 (16)
C11—H110.9500C21B—C22B1.437 (12)
C9—C141.417 (4)C22B—H22B0.9500
C12—C131.391 (5)N4B—C24B1.351 (16)
C12—H120.9500N4B—Cd1ii2.433 (13)
C14—C131.368 (5)C25B—C26B1.36 (2)
C14—H140.9500C25B—C24B1.405 (18)
C8—H80.9500C25B—H25B0.9500
N5—S11.615 (3)C26B—C27B1.455 (17)
N5—S1A1.625 (4)C26B—H26B0.9500
N4—C211.303 (17)C28B—C27B1.358 (11)
N4—C241.386 (16)C28B—H28B0.9500
N4—Cd1ii2.415 (13)C27B—H27B0.9500
C21—C221.436 (12)C1A—C2A1.373 (17)
C21—N21.457 (10)C1A—C6A1.393 (15)
C24—C251.399 (19)C2A—C3A1.377 (8)
C24—C231.404 (11)C2A—H2A0.98 (6)
C13—H130.9500C3A—C4A1.421 (9)
N3—C221.306 (8)C3A—H3A0.9500
N3—C231.378 (8)C4A—C5A1.39 (3)
C22—H220.9500C5A—C6A1.380 (16)
N2—C21B1.336 (11)C5A—H5A0.9500
N2—Cd1ii2.3176 (19)C6A—H6A0.9500
O1—Cd1—N5149.15 (7)C21B—N2—Cd1ii100.1 (4)
O1—Cd1—N2i92.50 (7)C21—N2—Cd1ii94.6 (4)
N5—Cd1—N2i117.68 (7)S2—N2—Cd1ii138.24 (11)
O1—Cd1—N181.75 (7)O4—S1—O5117.8 (3)
N5—Cd1—N1100.56 (7)O4—S1—N5110.1 (2)
N2i—Cd1—N195.07 (7)O5—S1—N5107.1 (2)
O1—Cd1—N793.71 (6)O4—S1—C1108.5 (6)
N5—Cd1—N757.01 (7)O5—S1—C1107.8 (5)
N2i—Cd1—N7150.66 (7)N5—S1—C1104.7 (5)
N1—Cd1—N7114.20 (6)C6—C1—C2121 (2)
O1—Cd1—N4i91.58 (19)C6—C1—S1120.7 (17)
N5—Cd1—N4i98.9 (3)C2—C1—S1118.5 (12)
N2i—Cd1—N4i58.1 (3)C3—C2—C1119.6 (9)
N1—Cd1—N4i152.2 (3)C3—C2—H2120.2
N7—Cd1—N4i93.1 (3)C1—C2—H2120.2
O1—Cd1—N4Bi100.7 (2)C6—C5—C4122 (3)
N5—Cd1—N4Bi92.5 (3)C6—C5—H5119.0
N2i—Cd1—N4Bi54.9 (3)C4—C5—H5119.0
N1—Cd1—N4Bi149.8 (3)C5—C6—C1118 (3)
N7—Cd1—N4Bi95.7 (3)C5—C6—H6121.1
O3—S2—O2114.53 (10)C1—C6—H6121.1
O3—S2—N2114.34 (11)C26—C25—C24121.0 (15)
O2—S2—N2105.12 (10)C26—C25—H25119.5
O3—S2—C20107.06 (10)C24—C25—H25119.5
O2—S2—C20106.79 (10)N3—C23—C24121.0 (6)
N2—S2—C20108.66 (11)N3—C23—C28119.0 (6)
Cd1—O1—H1W112 (2)C24—C23—C28120.0 (6)
Cd1—O1—H2W116 (3)C27—C26—C25120.4 (14)
H1W—O1—H2W112 (3)C27—C26—H26119.8
C15—N1—Cd1115.14 (13)C25—C26—H26119.8
C15—N1—H3N110 (2)C28—C27—C26121.2 (9)
Cd1—N1—H3N107 (2)C28—C27—H27119.4
C15—N1—H4N111.8 (19)C26—C27—H27119.4
Cd1—N1—H4N101 (2)C27—C28—C23119.4 (6)
H3N—N1—H4N111 (3)C27—C28—H28120.3
C7—N7—C10119.1 (2)C23—C28—H28120.3
C7—N7—Cd193.01 (14)N6—C4—C3120.2 (6)
C10—N7—Cd1147.77 (15)N6—C4—C5121.4 (14)
C17—C16—C15119.71 (19)C3—C4—C5118.4 (14)
C17—C16—H16120.1C2—C3—C4121.0 (5)
C15—C16—H16120.1C2—C3—H3119.5
C16—C15—C18120.42 (19)C4—C3—H3119.5
C16—C15—N1119.80 (19)C4—N6—H2N117 (5)
C18—C15—N1119.72 (19)C4—N6—H1N118 (3)
C16—C17—C20119.67 (19)H2N—N6—H1N116 (6)
C16—C17—H17120.2O5A—S1A—O4A116.9 (3)
C20—C17—H17120.2O5A—S1A—N5116.2 (3)
C17—C20—C19120.68 (19)O4A—S1A—N5101.1 (2)
C17—C20—S2118.74 (16)O5A—S1A—C1A108.0 (5)
C19—C20—S2120.35 (16)O4A—S1A—C1A105.2 (6)
C19—C18—C15120.17 (19)N5—S1A—C1A108.6 (4)
C19—C18—H18119.9C22B—N3B—C23B117.5 (5)
C15—C18—H18119.9C4A—N6A—H22N130 (7)
C8—N8—C9118.3 (2)C4A—N6A—H1N116 (3)
C18—C19—C20119.3 (2)H22N—N6A—H1N107 (7)
C18—C19—H19120.4N3B—C23B—C24B121.1 (6)
C20—C19—H19120.4N3B—C23B—C28B119.6 (5)
N7—C10—C11120.3 (2)C24B—C23B—C28B119.3 (6)
N7—C10—C9120.4 (2)N2—C21B—N4B110.0 (9)
C11—C10—C9119.3 (2)N2—C21B—C22B131.0 (8)
N7—C7—N5112.3 (2)N4B—C21B—C22B118.8 (9)
N7—C7—C8119.5 (2)N3B—C22B—C21B122.7 (6)
N5—C7—C8128.2 (2)N3B—C22B—H22B118.6
C12—C11—C10119.7 (3)C21B—C22B—H22B118.6
C12—C11—H11120.2C21B—N4B—C24B119.7 (11)
C10—C11—H11120.2C21B—N4B—Cd1ii94.6 (8)
N8—C9—C14120.5 (3)C24B—N4B—Cd1ii145.7 (9)
N8—C9—C10120.4 (2)C26B—C25B—C24B118.8 (14)
C14—C9—C10119.2 (3)C26B—C25B—H25B120.6
C11—C12—C13121.2 (3)C24B—C25B—H25B120.6
C11—C12—H12119.4C25B—C26B—C27B120.9 (12)
C13—C12—H12119.4C25B—C26B—H26B119.5
C13—C14—C9120.0 (3)C27B—C26B—H26B119.5
C13—C14—H14120.0C27B—C28B—C23B120.1 (6)
C9—C14—H14120.0C27B—C28B—H28B120.0
N8—C8—C7122.3 (2)C23B—C28B—H28B120.0
N8—C8—H8118.8N4B—C24B—C25B118.7 (11)
C7—C8—H8118.8N4B—C24B—C23B120.1 (8)
C7—N5—S1132.7 (2)C25B—C24B—C23B121.2 (10)
C7—N5—S1A117.0 (2)C28B—C27B—C26B119.7 (8)
C7—N5—Cd197.47 (13)C28B—C27B—H27B120.2
S1—N5—Cd1123.34 (17)C26B—C27B—H27B120.2
S1A—N5—Cd1140.12 (17)C2A—C1A—C6A119 (2)
C21—N4—C24117.5 (11)C2A—C1A—S1A122.5 (13)
C21—N4—Cd1ii94.5 (8)C6A—C1A—S1A117.9 (18)
C24—N4—Cd1ii147.5 (8)C1A—C2A—C3A119.7 (10)
N4—C21—C22122.1 (9)C1A—C2A—H2A119 (4)
N4—C21—N2112.6 (9)C3A—C2A—H2A121 (4)
C22—C21—N2125.0 (8)C2A—C3A—C4A121.8 (5)
N4—C24—C25122.0 (11)C2A—C3A—H3A119.1
N4—C24—C23120.2 (8)C4A—C3A—H3A119.1
C25—C24—C23117.8 (10)N6A—C4A—C5A121.5 (14)
C14—C13—C12120.6 (3)N6A—C4A—C3A121.2 (6)
C14—C13—H13119.7C5A—C4A—C3A117.3 (14)
C12—C13—H13119.7C6A—C5A—C4A120 (3)
C22—N3—C23117.5 (5)C6A—C5A—H5A119.9
N3—C22—C21121.5 (6)C4A—C5A—H5A119.9
N3—C22—H22119.2C5A—C6A—C1A121 (3)
C21—C22—H22119.2C5A—C6A—H6A119.4
C21B—N2—S2120.1 (4)C1A—C6A—H6A119.4
C21—N2—S2127.2 (4)
C17—C16—C15—C181.1 (3)O5—S1—C1—C633 (2)
C17—C16—C15—N1175.79 (19)N5—S1—C1—C681 (2)
Cd1—N1—C15—C1690.8 (2)O4—S1—C1—C216.4 (10)
Cd1—N1—C15—C1886.1 (2)O5—S1—C1—C2145.1 (8)
C15—C16—C17—C201.3 (3)N5—S1—C1—C2101.2 (9)
C16—C17—C20—C192.6 (3)C6—C1—C2—C33 (2)
C16—C17—C20—S2172.05 (16)S1—C1—C2—C3179.3 (6)
O3—S2—C20—C1730.7 (2)C4—C5—C6—C15 (4)
O2—S2—C20—C1792.41 (19)C2—C1—C6—C56 (4)
N2—S2—C20—C17154.67 (18)S1—C1—C6—C5176 (2)
O3—S2—C20—C19154.68 (19)N4—C24—C25—C26176.6 (8)
O2—S2—C20—C1982.2 (2)C23—C24—C25—C260.7 (12)
N2—S2—C20—C1930.7 (2)C22—N3—C23—C242.8 (10)
C16—C15—C18—C192.3 (3)C22—N3—C23—C28176.4 (6)
N1—C15—C18—C19174.6 (2)N4—C24—C23—N30.6 (10)
C15—C18—C19—C201.0 (3)C25—C24—C23—N3176.7 (7)
C17—C20—C19—C181.4 (3)N4—C24—C23—C28179.7 (7)
S2—C20—C19—C18173.12 (17)C25—C24—C23—C282.4 (11)
C7—N7—C10—C11178.4 (2)C24—C25—C26—C272.5 (14)
Cd1—N7—C10—C114.2 (4)C25—C26—C27—C281.0 (14)
C7—N7—C10—C90.4 (3)C26—C27—C28—C232.2 (13)
Cd1—N7—C10—C9174.65 (19)N3—C23—C28—C27175.3 (7)
C10—N7—C7—N5178.79 (19)C24—C23—C28—C273.9 (11)
Cd1—N7—C7—N54.27 (19)C6—C5—C4—N6178 (2)
C10—N7—C7—C80.1 (3)C6—C5—C4—C32 (3)
Cd1—N7—C7—C8176.99 (19)C1—C2—C3—C40.6 (11)
N7—C10—C11—C12179.1 (2)N6—C4—C3—C2179.0 (6)
C9—C10—C11—C122.1 (3)C5—C4—C3—C21.0 (13)
C8—N8—C9—C14178.7 (2)C7—N5—S1A—O5A32.1 (4)
C8—N8—C9—C100.4 (4)S1—N5—S1A—O5A169.0 (8)
N7—C10—C9—N80.6 (3)Cd1—N5—S1A—O5A179.0 (3)
C11—C10—C9—N8178.3 (2)C7—N5—S1A—O4A159.7 (2)
N7—C10—C9—C14178.6 (2)S1—N5—S1A—O4A41.4 (6)
C11—C10—C9—C142.6 (3)Cd1—N5—S1A—O4A53.3 (3)
C10—C11—C12—C130.1 (4)C7—N5—S1A—C1A89.9 (7)
N8—C9—C14—C13179.7 (3)S1—N5—S1A—C1A69.0 (9)
C10—C9—C14—C131.2 (4)Cd1—N5—S1A—C1A57.1 (7)
C9—N8—C8—C70.0 (4)C22B—N3B—C23B—C24B1.1 (11)
N7—C7—C8—N80.1 (4)C22B—N3B—C23B—C28B178.2 (7)
N5—C7—C8—N8178.4 (2)C21—N2—C21B—N4B67 (2)
N7—C7—N5—S1155.6 (2)S2—N2—C21B—N4B174.5 (5)
C8—C7—N5—S125.8 (4)Cd1ii—N2—C21B—N4B6.3 (6)
N7—C7—N5—S1A163.88 (19)C21—N2—C21B—C22B107 (3)
C8—C7—N5—S1A17.5 (3)S2—N2—C21B—C22B11.0 (9)
N7—C7—N5—Cd14.5 (2)Cd1ii—N2—C21B—C22B179.3 (7)
C8—C7—N5—Cd1176.9 (2)C23B—N3B—C22B—C21B0.9 (11)
C24—N4—C21—C223.5 (11)N2—C21B—C22B—N3B173.7 (7)
Cd1ii—N4—C21—C22178.1 (6)N4B—C21B—C22B—N3B0.3 (11)
C24—N4—C21—N2170.4 (6)N2—C21B—N4B—C24B175.3 (6)
Cd1ii—N4—C21—N24.2 (6)C22B—C21B—N4B—C24B0.1 (11)
C21—N4—C24—C25173.5 (8)N2—C21B—N4B—Cd1ii5.9 (6)
Cd1ii—N4—C24—C253.6 (14)C22B—C21B—N4B—Cd1ii178.9 (6)
C21—N4—C24—C233.7 (10)C24B—C25B—C26B—C27B0.7 (14)
Cd1ii—N4—C24—C23173.6 (7)N3B—C23B—C28B—C27B178.8 (7)
C9—C14—C13—C120.9 (4)C24B—C23B—C28B—C27B0.6 (12)
C11—C12—C13—C141.5 (4)C21B—N4B—C24B—C25B177.9 (8)
C23—N3—C22—C213.0 (10)Cd1ii—N4B—C24B—C25B0.0 (14)
N4—C21—C22—N30.2 (11)C21B—N4B—C24B—C23B0.1 (11)
N2—C21—C22—N3173.0 (6)Cd1ii—N4B—C24B—C23B177.8 (7)
N4—C21—N2—C21B104 (3)C26B—C25B—C24B—N4B178.0 (8)
C22—C21—N2—C21B69 (2)C26B—C25B—C24B—C23B0.3 (13)
N4—C21—N2—S2177.5 (5)N3B—C23B—C24B—N4B0.7 (11)
C22—C21—N2—S23.7 (9)C28B—C23B—C24B—N4B178.6 (7)
N4—C21—N2—Cd1ii4.3 (6)N3B—C23B—C24B—C25B178.4 (8)
C22—C21—N2—Cd1ii178.1 (7)C28B—C23B—C24B—C25B0.9 (12)
O3—S2—N2—C21B38.3 (5)C23B—C28B—C27B—C26B0.4 (13)
O2—S2—N2—C21B164.8 (4)C25B—C26B—C27B—C28B1.0 (14)
C20—S2—N2—C21B81.2 (4)O5A—S1A—C1A—C2A140.7 (8)
O3—S2—N2—C2158.6 (4)O4A—S1A—C1A—C2A15.1 (10)
O2—S2—N2—C21175.0 (4)N5—S1A—C1A—C2A92.5 (10)
C20—S2—N2—C2160.9 (4)O5A—S1A—C1A—C6A43 (2)
O3—S2—N2—Cd1ii124.17 (17)O4A—S1A—C1A—C6A169 (2)
O2—S2—N2—Cd1ii2.3 (2)N5—S1A—C1A—C6A83 (2)
C20—S2—N2—Cd1ii116.32 (18)C6A—C1A—C2A—C3A4 (2)
C7—N5—S1—O4172.4 (3)S1A—C1A—C2A—C3A179.8 (7)
S1A—N5—S1—O4146.5 (8)C1A—C2A—C3A—C4A2.1 (12)
Cd1—N5—S1—O442.6 (3)C2A—C3A—C4A—N6A180.0 (8)
C7—N5—S1—O543.2 (4)C2A—C3A—C4A—C5A2.1 (14)
S1A—N5—S1—O517.3 (6)N6A—C4A—C5A—C6A178 (2)
Cd1—N5—S1—O5171.8 (2)C3A—C4A—C5A—C6A4 (3)
C7—N5—S1—C171.1 (6)C4A—C5A—C6A—C1A6 (5)
S1A—N5—S1—C197.0 (8)C2A—C1A—C6A—C5A6 (4)
Cd1—N5—S1—C173.9 (5)S1A—C1A—C6A—C5A178 (2)
O4—S1—C1—C6162 (2)
Symmetry codes: (i) x1/2, y+1/2, z+1/2; (ii) x+1/2, y+1/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H2···O40.952.532.918 (7)104
C8—H8···O50.952.563.159 (6)121
C17—H17···O30.952.592.944 (3)103
O1—H2W···O4iii0.85 (4)2.57 (4)3.296 (5)145 (4)
O1—H2W···O5iii0.85 (4)2.06 (4)2.822 (5)149 (4)
O1—H1W···O2iii0.86 (4)1.93 (4)2.769 (2)164 (3)
N1—H3N···O3iii0.89 (3)2.24 (3)3.123 (3)168 (3)
N6—H2N···N3iv0.88 (8)2.59 (8)3.280 (9)136 (6)
N6—H1N···N8v0.86 (5)2.20 (5)3.039 (6)164 (5)
C19—H19···O4vi0.952.603.202 (4)122
N1—H4N···O2i0.87 (3)2.24 (3)3.061 (3)158 (3)
Symmetry codes: (i) x1/2, y+1/2, z+1/2; (iii) x1, y, z; (iv) x+5/2, y1/2, z+1/2; (v) x+2, y, z; (vi) x1/2, y+1/2, z1/2.
 

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