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Much attention has been paid by chemists to the construction of supra­molecular coordination compounds based on the multifunctional ligand 5-sulfosalicylic acid (H3SSA) due to the structural and biological inter­est of these compounds. However, no coordination compounds have been reported for the multifunctional amino-substituted sulfobenzoate ligand 2-amino-5-sulfo­benzoic acid (H2asba). We expected that H2asba could be a suitable building block for the assembly of supra­molecular networks due to its inter­esting structural characteristics. The reaction of cadmium(II) nitrate with H2asba in the presence of the auxiliary flexible di­pyridyl­amide ligand N,N′-bis­[(pyridin-4-yl)meth­yl]oxamide (4bpme) under ambient conditions formed a new mixed-ligand coordination compound, namely bis­(3-amino-4-carb­oxy­benzene­sulfonato-κO1)di­aqua­bis­{N,N′-bis­[(pyridin-4-yl)meth­yl]ox­amide-κN}cadmium(II)–N,N′-bis­[(pyridin-4-yl)meth­yl]oxamide–water (1/1/4), [Cd(C7H6NO5S)2(C14H14N4O2)2(H2O)2]·C14H14N4O2·4H2O, (1), which was characterized by single-crystal and powder X-ray diffraction analysis (PXRD), FT–IR spectroscopy, thermogravimetric analysis (TG), and UV–Vis and photoluminescence spectroscopic analyses in the solid state. The central CdII atom in (1) occupies a special position on a centre of inversion and exhibits a slightly distorted octa­hedral geometry, being coordinated by two N atoms from two monodentate 4bpme ligands, four O atoms from two monodentate 4-amino-3-carb­oxy­benzene­sulfonate (Hasba) ligands and two coordinated water mol­ecules. Inter­estingly, complex (1) further extends into a threefold polycatenated 0D→2D (0D is zero-dimensional and 2D is two-dimensional) interpenetrated supra­molecular two-dimensional (4,4) layer through inter­molecular hydrogen bonding. The inter­layer hydrogen bonding further links adjacent threefold polycatenated two-dimensional layers into a three-dimensional network. The optical properties of complex (1) indicate that it may be used as a potential indirect band gap semiconductor material. Complex (1) exhibits an irreversible dehydration–rehydration behaviour. The fluorescence properties have also been investigated in the solid state at room temperature.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616016326/yf3111sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616016326/yf3111Isup2.hkl
Contains datablock I

CCDC reference: 1469524

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis(3-amino-4-carboxybenzenesulfonato-κO1)diaquabis{N,N'-bis[(pyridin-4-yl)methyl]oxamide-κN}cadmium(II)–N,N'-bis[(pyridin-4-yl)methyl]oxamide–water (1/1/4) top
Crystal data top
[Cd(C7H6NO5S)2(C14H14N4O2)2(H2O)2]·C14H14N4O2·4H2OZ = 1
Mr = 1463.78F(000) = 756
Triclinic, P1Dx = 1.548 Mg m3
Hall symbol: -P1Mo Kα radiation, λ = 0.71073 Å
a = 10.8873 (12) ÅCell parameters from 9883 reflections
b = 11.4736 (12) Åθ = 2.5–27.5°
c = 13.4521 (15) ŵ = 0.50 mm1
α = 87.806 (3)°T = 293 K
β = 88.438 (3)°Block, colourless
γ = 69.247 (3)°0.25 × 0.20 × 0.15 mm
V = 1570.0 (3) Å3
Data collection top
Bruker APEXII area-detector
diffractometer
7122 independent reflections
Radiation source: fine-focus sealed tube6299 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
Detector resolution: 8.3 pixels mm-1θmax = 27.5°, θmin = 1.9°
φ and ω scansh = 1414
Absorption correction: multi-scan
SADABS
k = 1414
Tmin = 0.886, Tmax = 0.927l = 1716
23608 measured reflections
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.079H-atom parameters constrained
S = 0.95 w = 1/[σ2(Fo2) + (0.049P)2 + 0.5959P]
where P = (Fo2 + 2Fc2)/3
7122 reflections(Δ/σ)max < 0.001
431 parametersΔρmax = 0.54 e Å3
9 restraintsΔρmin = 0.52 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.08609 (17)0.75195 (16)0.33652 (13)0.0267 (4)
C20.02217 (18)0.66425 (17)0.32628 (14)0.0297 (4)
C30.00848 (19)0.61690 (18)0.22982 (14)0.0333 (4)
H30.03510.56060.22140.040*
C40.05798 (18)0.65216 (17)0.14863 (14)0.0300 (4)
H40.04700.62030.08580.036*
C50.12483 (17)0.73551 (16)0.15937 (13)0.0253 (3)
C60.13684 (17)0.78558 (16)0.25222 (13)0.0263 (4)
H60.17950.84280.25900.032*
C70.1033 (2)0.80629 (18)0.43550 (14)0.0327 (4)
C80.70739 (19)0.61642 (17)0.06845 (15)0.0336 (4)
H80.75920.55280.02820.040*
C90.76566 (19)0.68803 (17)0.11402 (14)0.0324 (4)
H90.85510.67200.10480.039*
C100.69097 (18)0.78450 (15)0.17387 (13)0.0267 (4)
C110.55913 (19)0.80238 (16)0.18463 (14)0.0302 (4)
H110.50520.86540.22430.036*
C120.50767 (18)0.72651 (16)0.13636 (14)0.0304 (4)
H120.41840.74070.14410.036*
C130.7565 (2)0.86203 (18)0.22443 (15)0.0338 (4)
H13A0.79560.81850.28540.041*
H13B0.82710.86830.18150.041*
C140.61362 (19)1.01456 (17)0.33667 (13)0.0298 (4)
C150.5343 (2)1.15399 (17)0.34664 (14)0.0316 (4)
C160.3789 (2)1.30411 (19)0.45589 (16)0.0402 (5)
H16A0.29351.30050.47410.048*
H16B0.36801.35870.39730.048*
C170.4275 (2)1.35853 (17)0.53972 (14)0.0334 (4)
C180.5591 (2)1.3303 (2)0.55632 (17)0.0447 (5)
H180.62181.27410.51640.054*
C190.5972 (3)1.3860 (2)0.63254 (19)0.0517 (6)
H190.68661.36630.64230.062*
C200.3874 (3)1.4928 (2)0.67703 (17)0.0558 (7)
H200.32701.54930.71820.067*
C210.3400 (2)1.4417 (2)0.60283 (18)0.0518 (6)
H210.25001.46290.59520.062*
C220.2425 (2)0.0481 (2)0.36350 (15)0.0396 (5)
H220.27680.07560.41660.048*
C230.2560 (2)0.0937 (2)0.26845 (15)0.0371 (4)
H230.29840.15090.25870.045*
C240.20651 (17)0.05399 (17)0.18835 (13)0.0284 (4)
C250.1446 (2)0.0313 (2)0.20738 (15)0.0397 (5)
H250.11010.06110.15570.048*
C260.1349 (2)0.0713 (2)0.30430 (16)0.0434 (5)
H260.09260.12810.31640.052*
C270.21655 (18)0.10326 (19)0.08347 (13)0.0334 (4)
H27A0.13920.10800.04700.040*
H27B0.21840.18700.08630.040*
C280.44615 (17)0.04503 (17)0.03265 (12)0.0270 (4)
Cd10.50000.50000.00000.02595 (7)
N10.57979 (15)0.63372 (13)0.07909 (11)0.0285 (3)
N20.67090 (17)0.98639 (14)0.24834 (11)0.0323 (3)
H20.65651.04470.20320.048*
N30.46717 (17)1.18011 (15)0.43155 (12)0.0351 (4)
H3A0.47641.12030.47460.053*
N40.5132 (2)1.46647 (17)0.69309 (14)0.0487 (5)
N50.18288 (17)0.03280 (16)0.38145 (12)0.0366 (4)
N60.33291 (14)0.02541 (15)0.03052 (11)0.0293 (3)
H6A0.32850.03510.00320.044*
N70.02861 (19)0.62481 (18)0.40401 (13)0.0452 (4)
H7A0.06790.57220.39380.068*
H7B0.02140.65240.46340.068*
O10.30163 (15)0.66064 (14)0.02385 (12)0.0480 (4)
O20.09167 (14)0.80146 (15)0.02366 (10)0.0440 (4)
O30.23235 (17)0.87654 (14)0.08170 (11)0.0470 (4)
O40.15928 (16)0.88928 (14)0.43527 (10)0.0411 (3)
H4A0.16450.91500.49240.062*
O50.0675 (2)0.77610 (17)0.51241 (11)0.0594 (5)
O60.46607 (14)0.12562 (14)0.07951 (10)0.0390 (3)
O70.61981 (16)0.93940 (13)0.40575 (11)0.0438 (4)
O80.53583 (17)1.22861 (13)0.28007 (11)0.0482 (4)
O1W0.58224 (15)0.56164 (14)0.14583 (10)0.0426 (3)
H1WA0.55870.63950.15080.064*
H1WB0.55330.53100.19660.064*
O2W0.1393 (2)0.5968 (2)0.15763 (16)0.0816 (6)
H2WB0.12900.67000.12030.122*
H2WA0.22340.55040.14040.122*
O3W0.0494 (4)0.6150 (3)0.34867 (17)0.1385 (15)
H3WA0.06510.61910.28280.208*
H3WB0.05450.67900.38690.208*
S10.19292 (4)0.77277 (4)0.05318 (3)0.02649 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0280 (9)0.0268 (9)0.0243 (8)0.0086 (7)0.0000 (7)0.0005 (7)
C20.0304 (9)0.0296 (9)0.0293 (9)0.0104 (7)0.0022 (7)0.0033 (7)
C30.0375 (10)0.0324 (10)0.0355 (10)0.0194 (8)0.0008 (8)0.0003 (8)
C40.0341 (10)0.0296 (9)0.0260 (9)0.0113 (8)0.0003 (7)0.0030 (7)
C50.0257 (8)0.0242 (8)0.0238 (8)0.0060 (7)0.0023 (7)0.0017 (7)
C60.0257 (8)0.0245 (8)0.0282 (9)0.0082 (7)0.0011 (7)0.0016 (7)
C70.0389 (10)0.0329 (10)0.0265 (9)0.0131 (8)0.0017 (8)0.0029 (8)
C80.0335 (10)0.0267 (9)0.0384 (10)0.0070 (8)0.0009 (8)0.0102 (8)
C90.0286 (9)0.0306 (9)0.0382 (10)0.0101 (7)0.0009 (8)0.0075 (8)
C100.0358 (9)0.0211 (8)0.0240 (8)0.0110 (7)0.0032 (7)0.0005 (7)
C110.0341 (9)0.0240 (9)0.0310 (9)0.0080 (7)0.0019 (7)0.0070 (7)
C120.0290 (9)0.0265 (9)0.0345 (9)0.0083 (7)0.0019 (7)0.0014 (7)
C130.0391 (10)0.0331 (10)0.0334 (10)0.0171 (8)0.0014 (8)0.0095 (8)
C140.0402 (10)0.0279 (9)0.0265 (9)0.0184 (8)0.0026 (7)0.0012 (7)
C150.0433 (11)0.0276 (9)0.0296 (9)0.0190 (8)0.0043 (8)0.0029 (8)
C160.0393 (11)0.0339 (10)0.0453 (12)0.0097 (9)0.0011 (9)0.0087 (9)
C170.0398 (10)0.0231 (9)0.0337 (10)0.0070 (8)0.0028 (8)0.0015 (7)
C180.0393 (11)0.0444 (12)0.0503 (13)0.0136 (9)0.0078 (10)0.0166 (10)
C190.0485 (13)0.0528 (14)0.0543 (14)0.0173 (11)0.0013 (11)0.0122 (11)
C200.0649 (16)0.0412 (13)0.0401 (12)0.0089 (11)0.0016 (11)0.0137 (10)
C210.0423 (12)0.0492 (13)0.0469 (13)0.0060 (10)0.0003 (10)0.0129 (11)
C220.0417 (11)0.0511 (12)0.0296 (9)0.0208 (10)0.0046 (8)0.0023 (9)
C230.0355 (10)0.0470 (12)0.0335 (10)0.0209 (9)0.0015 (8)0.0042 (9)
C240.0228 (8)0.0319 (9)0.0250 (8)0.0034 (7)0.0040 (7)0.0007 (7)
C250.0519 (12)0.0426 (11)0.0298 (10)0.0226 (10)0.0021 (9)0.0054 (9)
C260.0606 (14)0.0406 (11)0.0371 (11)0.0282 (10)0.0029 (10)0.0008 (9)
C270.0249 (9)0.0424 (11)0.0271 (9)0.0053 (8)0.0030 (7)0.0049 (8)
C280.0265 (9)0.0354 (9)0.0185 (8)0.0107 (7)0.0001 (7)0.0030 (7)
Cd10.03037 (11)0.02300 (10)0.02547 (10)0.01008 (7)0.00620 (7)0.00223 (7)
N10.0340 (8)0.0224 (7)0.0293 (8)0.0097 (6)0.0063 (6)0.0017 (6)
N20.0504 (10)0.0259 (8)0.0254 (7)0.0191 (7)0.0007 (7)0.0034 (6)
N30.0465 (10)0.0267 (8)0.0335 (8)0.0146 (7)0.0036 (7)0.0030 (7)
N40.0711 (14)0.0343 (9)0.0365 (9)0.0127 (9)0.0062 (9)0.0034 (8)
N50.0433 (10)0.0383 (9)0.0272 (8)0.0137 (8)0.0012 (7)0.0033 (7)
N60.0252 (7)0.0387 (9)0.0237 (7)0.0113 (6)0.0036 (6)0.0020 (6)
N70.0603 (12)0.0564 (11)0.0333 (9)0.0376 (10)0.0078 (8)0.0018 (8)
O10.0409 (8)0.0403 (8)0.0522 (9)0.0003 (6)0.0192 (7)0.0026 (7)
O20.0395 (8)0.0600 (10)0.0296 (7)0.0133 (7)0.0029 (6)0.0108 (7)
O30.0678 (10)0.0474 (9)0.0397 (8)0.0371 (8)0.0094 (7)0.0006 (7)
O40.0588 (9)0.0484 (8)0.0261 (7)0.0320 (7)0.0003 (6)0.0062 (6)
O50.1040 (15)0.0705 (11)0.0254 (7)0.0573 (11)0.0048 (8)0.0000 (7)
O60.0364 (7)0.0479 (8)0.0359 (7)0.0179 (6)0.0042 (6)0.0126 (6)
O70.0619 (10)0.0317 (7)0.0348 (7)0.0142 (7)0.0073 (7)0.0050 (6)
O80.0784 (11)0.0276 (7)0.0365 (8)0.0171 (7)0.0039 (7)0.0034 (6)
O1W0.0562 (9)0.0400 (8)0.0321 (7)0.0176 (7)0.0044 (7)0.0046 (6)
O2W0.0802 (14)0.0853 (15)0.0748 (13)0.0282 (12)0.0282 (11)0.0197 (11)
O3W0.296 (4)0.138 (2)0.0589 (13)0.172 (3)0.0531 (19)0.0370 (15)
S10.0272 (2)0.0261 (2)0.0249 (2)0.00740 (17)0.00423 (17)0.00164 (17)
Geometric parameters (Å, º) top
C1—C61.400 (2)C20—N41.316 (3)
C1—C21.413 (3)C20—C211.376 (3)
C1—C71.484 (3)C20—H200.9300
C2—N71.360 (2)C21—H210.9300
C2—C31.412 (3)C22—N51.320 (3)
C3—C41.366 (3)C22—C231.387 (3)
C3—H30.9300C22—H220.9300
C4—C51.393 (2)C23—C241.379 (3)
C4—H40.9300C23—H230.9300
C5—C61.377 (2)C24—C251.384 (3)
C5—S11.7613 (17)C24—C271.515 (2)
C6—H60.9300C25—C261.379 (3)
C7—O51.219 (2)C25—H250.9300
C7—O41.300 (2)C26—N51.332 (3)
C8—N11.336 (2)C26—H260.9300
C8—C91.372 (3)C27—N61.452 (2)
C8—H80.9300C27—H27A0.9700
C9—C101.389 (3)C27—H27B0.9700
C9—H90.9300C28—O61.222 (2)
C10—C111.380 (3)C28—N61.331 (2)
C10—C131.512 (2)C28—C28i1.539 (3)
C11—C121.379 (3)Cd1—O12.3100 (14)
C11—H110.9300Cd1—O1ii2.3100 (14)
C12—N11.334 (2)Cd1—N12.3153 (15)
C12—H120.9300Cd1—N1ii2.3153 (15)
C13—N21.444 (2)Cd1—O1Wii2.3232 (14)
C13—H13A0.9700Cd1—O1W2.3232 (14)
C13—H13B0.9700N2—H20.8600
C14—O71.230 (2)N3—H3A0.8600
C14—N21.323 (2)N6—H6A0.8600
C14—C151.534 (3)N7—H7A0.8600
C15—O81.219 (2)N7—H7B0.8600
C15—N31.325 (2)O1—S11.4557 (15)
C16—N31.451 (3)O2—S11.4488 (15)
C16—C171.504 (3)O3—S11.4377 (15)
C16—H16A0.9700O4—H4A0.8200
C16—H16B0.9700O1W—H1WA0.8379
C17—C181.375 (3)O1W—H1WB0.8937
C17—C211.383 (3)O2W—H2WB0.9348
C18—C191.376 (3)O2W—H2WA0.9107
C18—H180.9300O3W—H3WA0.9010
C19—N41.331 (3)O3W—H3WB0.9299
C19—H190.9300
C6—C1—C2119.36 (16)N5—C22—C23122.53 (19)
C6—C1—C7119.58 (16)N5—C22—H22118.7
C2—C1—C7121.04 (16)C23—C22—H22118.7
N7—C2—C3118.43 (17)C22—C23—C24119.84 (18)
N7—C2—C1123.50 (17)C22—C23—H23120.1
C3—C2—C1118.06 (16)C24—C23—H23120.1
C4—C3—C2121.35 (17)C25—C24—C23117.48 (17)
C4—C3—H3119.3C25—C24—C27120.85 (17)
C2—C3—H3119.3C23—C24—C27121.66 (17)
C3—C4—C5120.47 (17)C26—C25—C24118.86 (19)
C3—C4—H4119.8C26—C25—H25120.6
C5—C4—H4119.8C24—C25—H25120.6
C6—C5—C4119.44 (16)N5—C26—C25123.50 (19)
C6—C5—S1121.85 (14)N5—C26—H26118.3
C4—C5—S1118.71 (13)C25—C26—H26118.3
C5—C6—C1121.27 (16)N6—C27—C24112.43 (15)
C5—C6—H6119.4N6—C27—H27A109.1
C1—C6—H6119.4C24—C27—H27A109.1
O5—C7—O4121.63 (18)N6—C27—H27B109.1
O5—C7—C1122.85 (18)C24—C27—H27B109.1
O4—C7—C1115.51 (16)H27A—C27—H27B107.8
N1—C8—C9123.12 (17)O6—C28—N6125.43 (16)
N1—C8—H8118.4O6—C28—C28i121.8 (2)
C9—C8—H8118.4N6—C28—C28i112.77 (19)
C8—C9—C10119.93 (18)O1—Cd1—O1ii180.00 (7)
C8—C9—H9120.0O1—Cd1—N190.11 (5)
C10—C9—H9120.0O1ii—Cd1—N189.89 (5)
C11—C10—C9116.87 (16)O1—Cd1—N1ii89.89 (5)
C11—C10—C13123.67 (16)O1ii—Cd1—N1ii90.11 (5)
C9—C10—C13119.45 (17)N1—Cd1—N1ii180.00 (6)
C12—C11—C10119.83 (16)O1—Cd1—O1Wii90.04 (6)
C12—C11—H11120.1O1ii—Cd1—O1Wii89.96 (6)
C10—C11—H11120.1N1—Cd1—O1Wii93.98 (5)
N1—C12—C11123.14 (17)N1ii—Cd1—O1Wii86.02 (5)
N1—C12—H12118.4O1—Cd1—O1W89.96 (6)
C11—C12—H12118.4O1ii—Cd1—O1W90.04 (6)
N2—C13—C10115.14 (16)N1—Cd1—O1W86.02 (5)
N2—C13—H13A108.5N1ii—Cd1—O1W93.98 (5)
C10—C13—H13A108.5O1Wii—Cd1—O1W180.00 (8)
N2—C13—H13B108.5C12—N1—C8117.11 (15)
C10—C13—H13B108.5C12—N1—Cd1124.64 (12)
H13A—C13—H13B107.5C8—N1—Cd1118.25 (12)
O7—C14—N2125.29 (18)C14—N2—C13122.82 (16)
O7—C14—C15121.30 (17)C14—N2—H2118.6
N2—C14—C15113.41 (15)C13—N2—H2118.6
O8—C15—N3126.17 (18)C15—N3—C16123.54 (17)
O8—C15—C14120.65 (17)C15—N3—H3A118.2
N3—C15—C14113.17 (16)C16—N3—H3A118.2
N3—C16—C17112.86 (17)C20—N4—C19116.7 (2)
N3—C16—H16A109.0C22—N5—C26117.79 (17)
C17—C16—H16A109.0C28—N6—C27121.91 (16)
N3—C16—H16B109.0C28—N6—H6A119.0
C17—C16—H16B109.0C27—N6—H6A119.0
H16A—C16—H16B107.8C2—N7—H7A120.0
C18—C17—C21117.1 (2)C2—N7—H7B120.0
C18—C17—C16122.22 (18)H7A—N7—H7B120.0
C21—C17—C16120.70 (19)S1—O1—Cd1167.77 (11)
C17—C18—C19119.4 (2)C7—O4—H4A109.5
C17—C18—H18120.3Cd1—O1W—H1WA111.0
C19—C18—H18120.3Cd1—O1W—H1WB107.6
N4—C19—C18123.7 (2)H1WA—O1W—H1WB111.3
N4—C19—H19118.2H2WB—O2W—H2WA100.0
C18—C19—H19118.2H3WA—O3W—H3WB117.7
N4—C20—C21123.8 (2)O3—S1—O2113.39 (10)
N4—C20—H20118.1O3—S1—O1113.74 (10)
C21—C20—H20118.1O2—S1—O1109.50 (10)
C20—C21—C17119.4 (2)O3—S1—C5106.64 (9)
C20—C21—H21120.3O2—S1—C5106.68 (8)
C17—C21—H21120.3O1—S1—C5106.36 (8)
C6—C1—C2—N7179.13 (18)C24—C25—C26—N50.4 (3)
C7—C1—C2—N70.8 (3)C25—C24—C27—N688.4 (2)
C6—C1—C2—C32.0 (3)C23—C24—C27—N692.9 (2)
C7—C1—C2—C3179.61 (17)C11—C12—N1—C80.7 (3)
N7—C2—C3—C4179.59 (18)C11—C12—N1—Cd1178.17 (14)
C1—C2—C3—C41.5 (3)C9—C8—N1—C120.7 (3)
C2—C3—C4—C50.6 (3)C9—C8—N1—Cd1178.28 (15)
C3—C4—C5—C62.2 (3)O1—Cd1—N1—C1234.53 (15)
C3—C4—C5—S1177.28 (14)O1ii—Cd1—N1—C12145.47 (15)
C4—C5—C6—C11.7 (3)O1Wii—Cd1—N1—C1255.51 (15)
S1—C5—C6—C1177.81 (13)O1W—Cd1—N1—C12124.49 (15)
C2—C1—C6—C50.5 (3)O1—Cd1—N1—C8146.58 (14)
C7—C1—C6—C5178.87 (16)O1ii—Cd1—N1—C833.42 (14)
C6—C1—C7—O5176.1 (2)O1Wii—Cd1—N1—C8123.37 (14)
C2—C1—C7—O52.3 (3)O1W—Cd1—N1—C856.63 (14)
C6—C1—C7—O44.0 (3)O7—C14—N2—C134.2 (3)
C2—C1—C7—O4177.61 (17)C15—C14—N2—C13176.32 (16)
N1—C8—C9—C100.6 (3)C10—C13—N2—C1495.1 (2)
C8—C9—C10—C110.4 (3)O8—C15—N3—C162.9 (3)
C8—C9—C10—C13179.45 (18)C14—C15—N3—C16176.31 (17)
C9—C10—C11—C120.4 (3)C17—C16—N3—C15112.7 (2)
C13—C10—C11—C12179.44 (17)C21—C20—N4—C190.4 (4)
C10—C11—C12—N10.6 (3)C18—C19—N4—C200.3 (4)
C11—C10—C13—N226.2 (3)C23—C22—N5—C260.2 (3)
C9—C10—C13—N2154.82 (17)C25—C26—N5—C220.1 (3)
O7—C14—C15—O8175.22 (19)O6—C28—N6—C271.9 (3)
N2—C14—C15—O85.3 (3)C28i—C28—N6—C27177.35 (17)
O7—C14—C15—N35.5 (3)C24—C27—N6—C2890.4 (2)
N2—C14—C15—N3173.97 (16)N1—Cd1—O1—S167.7 (5)
N3—C16—C17—C1831.2 (3)N1ii—Cd1—O1—S1112.3 (5)
N3—C16—C17—C21149.9 (2)O1Wii—Cd1—O1—S1161.7 (5)
C21—C17—C18—C190.8 (3)O1W—Cd1—O1—S118.3 (5)
C16—C17—C18—C19178.1 (2)Cd1—O1—S1—O327.8 (5)
C17—C18—C19—N40.5 (4)Cd1—O1—S1—O2155.8 (4)
N4—C20—C21—C170.7 (4)Cd1—O1—S1—C589.3 (5)
C18—C17—C21—C200.9 (3)C6—C5—S1—O311.42 (18)
C16—C17—C21—C20178.1 (2)C4—C5—S1—O3169.11 (14)
N5—C22—C23—C240.2 (3)C6—C5—S1—O2132.89 (15)
C22—C23—C24—C250.1 (3)C4—C5—S1—O247.63 (16)
C22—C23—C24—C27178.73 (18)C6—C5—S1—O1110.29 (16)
C23—C24—C25—C260.4 (3)C4—C5—S1—O169.19 (16)
C27—C24—C25—C26178.42 (19)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O8iii0.842.272.882 (2)130
N2—H2···O6iv0.862.583.187 (2)129
N2—H2···O3iii0.862.353.063 (2)141
O1W—H1WB···N4v0.891.812.702 (2)173
O2W—H2WB···O20.931.892.810 (3)167
N3—H3A···O7vi0.862.122.854 (2)143
O2W—H2WA···O1Wii0.912.052.935 (3)163
O4—H4A···N5vii0.821.812.628 (2)178
O3W—H3WA···O2W0.901.832.714 (3)165
O3W—H3WB···O5viii0.931.832.737 (3)166
N6—H6A···O3ix0.862.032.830 (2)154
N7—H7A···O3Wx0.862.152.907 (4)147
N7—H7B···O50.862.062.692 (3)129
C27—H27A···O2x0.972.553.475 (2)159
Symmetry codes: (ii) x+1, y+1, z; (iii) x+1, y+2, z; (iv) x, y+1, z; (v) x, y1, z1; (vi) x+1, y+2, z+1; (vii) x, y+1, z1; (viii) x, y, z+1; (ix) x, y1, z; (x) x, y+1, z.
 

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