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Three new manganese(II), lead(II) and cadmium(II) coordination complexes have been prepared by reaction of N-(1H-tetra­zol-5-yl)cinnamamide (HNTCA) with divalent metal salts (MnCl2, PbCl2 and CdCl2) in a mixed-solvent system, affording mononuclear to trinuclear structures namely, bis­(methanol-κO)bis­[5-(3-phenyl­prop-2-enamido)-1H-1,2,3,4-tetra­zol-1-ido-κ2N1,O]manganese(II), [Mn(C10H8N5O)2(CH3OH)2], (1), bis­[μ-5-(3-phenyl­prop-2-enamido)-1H-1,2,3,4-tetra­zol-1-ido]-κ3N1,O:N23N2:N1,O-bis­{aqua[5-(3-phenyl­prop-2-en­am­ido)-1H-1,2,3,4-tetra­zol-1-ido-κ2N1,O]lead(II)}, [Pb2(C10H8N5O)4(H2O)2], (2), and hexa­kis­[μ2-5-(3-phenyl­prop-2-enamido)-1H-1,2,3,4-tetra­zol-1-ido-κ3N1,O:N2]tricadmium(II), [Cd3(C10H8N5O)6], (3). The structures of these three com­pounds reveal that the nature of the metal ions and the side groups of the organic building blocks have a significant effect on the structures of the coordination compounds formed. Inter­molecular hydrogen bonds link the mol­ecules into two-dimensional [complex (1)] and three-dimensional hydrogen-bonded networks. Complexes (2) and (3) show significant fluorescence, while complex (1) displays no fluorescence.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617018101/yf3129sup1.cif
Contains datablocks complex1, complex2, complex3, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018101/yf3129complex1sup2.hkl
Contains datablock complex1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018101/yf3129complex2sup3.hkl
Contains datablock complex2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018101/yf3129complex3sup4.hkl
Contains datablock complex3

CCDC references: 1812400; 1812399; 1812398

Computing details top

For all structures, data collection: CrystalClear (Rigaku, 2002); cell refinement: CrystalClear (Rigaku, 2002); data reduction: CrystalClear (Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2004); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis(methanol-κO)bis[5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ2N1,O]manganese(II) (complex1) top
Crystal data top
[Mn(C10H8N5O)2(CH4O)2]Z = 1
Mr = 547.45F(000) = 283
Triclinic, P1Dx = 1.482 Mg m3
a = 5.9328 (12) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.245 (2) ÅCell parameters from 5174 reflections
c = 10.853 (2) Åθ = 3.6–27.5°
α = 105.33 (3)°µ = 0.59 mm1
β = 103.20 (3)°T = 293 K
γ = 94.00 (3)°Block, colourless
V = 613.4 (2) Å30.26 × 0.15 × 0.08 mm
Data collection top
Rigaku Saturn 724 CCD area-detector
diffractometer
1985 reflections with I > 2σ(I)
ω scanRint = 0.040
Absorption correction: multi-scan
(RAPID-AUTO; Rigaku, 1998)
θmax = 25.4°, θmin = 3.6°
Tmin = 0.884, Tmax = 1.000h = 77
4428 measured reflectionsk = 1212
2204 independent reflectionsl = 1013
Refinement top
Refinement on F21 restraint
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.055H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.115 w = 1/[σ2(Fo2) + (0.0283P)2 + 0.7141P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max < 0.001
2204 reflectionsΔρmax = 0.25 e Å3
172 parametersΔρmin = 0.35 e Å3
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn11.00000.50000.50000.0332 (2)
O10.8453 (4)0.4037 (2)0.6214 (2)0.0391 (6)
O20.6896 (4)0.3986 (2)0.3315 (2)0.0436 (6)
H2A0.572 (4)0.369 (4)0.351 (4)0.065*
N11.3099 (5)0.2705 (3)0.3871 (3)0.0400 (7)
N31.1742 (5)0.0904 (3)0.4302 (3)0.0413 (7)
N41.1535 (4)0.3104 (2)0.4585 (3)0.0333 (6)
N50.9138 (5)0.1828 (2)0.5528 (3)0.0366 (6)
H120.87230.10130.55410.044*
N21.3223 (5)0.1407 (3)0.3703 (3)0.0441 (7)
C110.7089 (8)0.3000 (4)0.2171 (4)0.0634 (11)
H11A0.55700.26900.15680.076*
H11B0.81020.34000.17550.076*
H11C0.77250.22400.24130.076*
C11.0766 (5)0.1965 (3)0.4818 (3)0.0315 (7)
C40.5350 (6)0.3112 (3)0.7578 (3)0.0376 (8)
H40.54340.40190.75670.045*
C50.3852 (6)0.2679 (3)0.8341 (3)0.0383 (8)
C20.8115 (5)0.2815 (3)0.6190 (3)0.0340 (7)
C90.1333 (7)0.3244 (5)0.9799 (4)0.0642 (12)
H90.05840.38911.02700.077*
C30.6586 (6)0.2326 (3)0.6907 (3)0.0376 (8)
H30.64830.14100.68870.045*
C100.2713 (6)0.3610 (4)0.9041 (4)0.0504 (9)
H100.28720.45080.90060.061*
C60.3548 (8)0.1346 (4)0.8402 (5)0.0691 (13)
H60.42920.06910.79350.083*
C70.2163 (10)0.0986 (4)0.9142 (5)0.0931 (19)
H70.19560.00840.91620.112*
C80.1081 (9)0.1933 (5)0.9850 (5)0.0777 (14)
H80.01730.16821.03670.093*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0368 (4)0.0212 (3)0.0495 (5)0.0046 (3)0.0210 (3)0.0151 (3)
O10.0506 (14)0.0243 (11)0.0535 (14)0.0065 (10)0.0287 (12)0.0165 (10)
O20.0384 (13)0.0415 (13)0.0548 (15)0.0012 (11)0.0235 (12)0.0117 (12)
N10.0401 (16)0.0306 (14)0.0604 (19)0.0084 (12)0.0289 (14)0.0169 (13)
N30.0446 (16)0.0258 (13)0.0634 (19)0.0066 (12)0.0309 (15)0.0148 (13)
N40.0345 (14)0.0228 (13)0.0522 (17)0.0065 (11)0.0228 (13)0.0161 (12)
N50.0405 (15)0.0238 (13)0.0553 (17)0.0049 (11)0.0258 (14)0.0160 (12)
N20.0473 (17)0.0309 (15)0.067 (2)0.0095 (13)0.0340 (16)0.0186 (14)
C110.067 (3)0.071 (3)0.053 (2)0.011 (2)0.024 (2)0.010 (2)
C10.0304 (16)0.0237 (15)0.0434 (18)0.0042 (12)0.0136 (14)0.0114 (14)
C40.0429 (19)0.0311 (16)0.0428 (19)0.0034 (14)0.0156 (16)0.0139 (15)
C50.0394 (18)0.0390 (18)0.0395 (18)0.0020 (15)0.0174 (15)0.0109 (15)
C20.0357 (17)0.0287 (16)0.0426 (18)0.0051 (13)0.0147 (15)0.0144 (14)
C90.061 (3)0.068 (3)0.079 (3)0.017 (2)0.045 (2)0.023 (2)
C30.0450 (19)0.0267 (16)0.049 (2)0.0023 (14)0.0232 (16)0.0145 (15)
C100.052 (2)0.048 (2)0.064 (2)0.0132 (18)0.030 (2)0.0224 (19)
C60.101 (3)0.039 (2)0.088 (3)0.007 (2)0.067 (3)0.018 (2)
C70.147 (5)0.042 (2)0.122 (4)0.001 (3)0.102 (4)0.022 (3)
C80.088 (3)0.075 (3)0.090 (3)0.002 (3)0.063 (3)0.025 (3)
Geometric parameters (Å, º) top
Mn1—O1i2.160 (2)C11—H11B0.9600
Mn1—O12.160 (2)C11—H11C0.9600
Mn1—N42.185 (2)C4—C31.317 (4)
Mn1—N4i2.185 (2)C4—C51.465 (4)
Mn1—O2i2.237 (3)C4—H40.9300
Mn1—O22.237 (3)C5—C101.373 (5)
O1—C21.247 (3)C5—C61.386 (5)
O2—C111.412 (4)C2—C31.464 (4)
O2—H2A0.837 (10)C9—C81.358 (6)
N1—N21.303 (4)C9—C101.383 (5)
N1—N41.358 (3)C9—H90.9300
N3—C11.321 (4)C3—H30.9300
N3—N21.354 (4)C10—H100.9300
N4—C11.329 (4)C6—C71.368 (5)
N5—C21.344 (4)C6—H60.9300
N5—C11.387 (4)C7—C81.365 (6)
N5—H120.8582C7—H70.9300
C11—H11A0.9600C8—H80.9300
O1i—Mn1—O1180.00 (7)H11A—C11—H11C109.5
O1i—Mn1—N497.49 (8)H11B—C11—H11C109.5
O1—Mn1—N482.51 (8)N3—C1—N4112.9 (3)
O1i—Mn1—N4i82.51 (8)N3—C1—N5120.5 (3)
O1—Mn1—N4i97.50 (8)N4—C1—N5126.6 (3)
N4—Mn1—N4i180.0C3—C4—C5125.5 (3)
O1i—Mn1—O2i88.01 (9)C3—C4—H4117.2
O1—Mn1—O2i91.99 (9)C5—C4—H4117.2
N4—Mn1—O2i91.27 (10)C10—C5—C6117.6 (3)
N4i—Mn1—O2i88.73 (10)C10—C5—C4120.1 (3)
O1i—Mn1—O291.99 (9)C6—C5—C4122.3 (3)
O1—Mn1—O288.01 (9)O1—C2—N5123.7 (3)
N4—Mn1—O288.73 (10)O1—C2—C3122.7 (3)
N4i—Mn1—O291.27 (10)N5—C2—C3113.6 (3)
O2i—Mn1—O2180.0C8—C9—C10119.6 (4)
C2—O1—Mn1131.2 (2)C8—C9—H9120.2
C11—O2—Mn1122.2 (2)C10—C9—H9120.2
C11—O2—H2A106 (3)C4—C3—C2123.6 (3)
Mn1—O2—H2A116 (3)C4—C3—H3118.2
N2—N1—N4109.8 (2)C2—C3—H3118.2
C1—N3—N2104.4 (2)C5—C10—C9121.6 (4)
C1—N4—N1103.6 (2)C5—C10—H10119.2
C1—N4—Mn1124.40 (19)C9—C10—H10119.2
N1—N4—Mn1131.08 (18)C7—C6—C5120.6 (4)
C2—N5—C1127.9 (3)C7—C6—H6119.7
C2—N5—H12116.0C5—C6—H6119.7
C1—N5—H12116.1C8—C7—C6120.8 (4)
N1—N2—N3109.2 (2)C8—C7—H7119.6
O2—C11—H11A109.5C6—C7—H7119.6
O2—C11—H11B109.5C9—C8—C7119.8 (4)
H11A—C11—H11B109.5C9—C8—H8120.1
O2—C11—H11C109.5C7—C8—H8120.1
N2—N1—N4—C10.0 (4)Mn1—O1—C2—C3166.3 (2)
N2—N1—N4—Mn1169.3 (2)C1—N5—C2—O12.7 (6)
N4—N1—N2—N30.0 (4)C1—N5—C2—C3176.2 (3)
C1—N3—N2—N10.0 (4)C5—C4—C3—C2178.1 (3)
N2—N3—C1—N40.0 (4)O1—C2—C3—C43.6 (6)
N2—N3—C1—N5179.5 (3)N5—C2—C3—C4177.4 (3)
N1—N4—C1—N30.0 (4)C6—C5—C10—C90.9 (6)
Mn1—N4—C1—N3170.3 (2)C4—C5—C10—C9178.3 (4)
N1—N4—C1—N5179.4 (3)C8—C9—C10—C50.4 (7)
Mn1—N4—C1—N510.3 (5)C10—C5—C6—C70.2 (7)
C2—N5—C1—N3174.9 (3)C4—C5—C6—C7179.0 (5)
C2—N5—C1—N44.5 (6)C5—C6—C7—C81.0 (9)
C3—C4—C5—C10177.6 (4)C10—C9—C8—C70.9 (8)
C3—C4—C5—C61.6 (6)C6—C7—C8—C91.5 (9)
Mn1—O1—C2—N514.9 (5)
Symmetry code: (i) x+2, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N5—H12···N3ii0.862.022.873 (4)171
O2—H2A···N1iii0.84 (1)1.96 (1)2.790 (3)171 (4)
Symmetry codes: (ii) x+2, y, z+1; (iii) x1, y, z.
Bis[µ-5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido]-κ3N1,O:N2;κ3N2:N1,O-bis{aqua[5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ2N1,O]lead(II)} (complex2) top
Crystal data top
[Pb2(C10H8N5O)4(H2O)2]F(000) = 1256
Mr = 1307.27Dx = 1.963 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.1343 (18) ÅCell parameters from 7470 reflections
b = 14.260 (3) Åθ = 3.1–27.5°
c = 16.985 (3) ŵ = 7.67 mm1
β = 91.30 (3)°T = 293 K
V = 2211.8 (7) Å3Block, colourless
Z = 20.48 × 0.29 × 0.13 mm
Data collection top
Rigaku Saturn 724 CCD area-detector
diffractometer
4822 reflections with I > 2σ(I)
ω scanRint = 0.061
Absorption correction: multi-scan
(RAPID-AUTO; Rigaku, 1998)
θmax = 27.5°, θmin = 3.1°
Tmin = 0.539, Tmax = 1.000h = 1111
17727 measured reflectionsk = 1816
5037 independent reflectionsl = 2216
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.033 w = 1/[σ2(Fo2) + (0.0543P)2 + 2.2723P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.092(Δ/σ)max = 0.001
S = 1.00Δρmax = 1.10 e Å3
5037 reflectionsΔρmin = 1.37 e Å3
308 parametersExtinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0038 (3)
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pb10.71402 (2)0.50955 (2)0.44660 (2)0.02711 (10)
O10.7515 (4)0.5156 (2)0.3026 (2)0.0420 (9)
O1W0.9865 (4)0.6047 (3)0.4396 (2)0.0579 (11)
H1A1.02110.63280.47940.087*
H1B1.05420.60670.40700.087*
O20.8764 (3)0.3725 (2)0.40959 (17)0.0327 (7)
N10.4830 (4)0.5613 (3)0.3708 (2)0.0316 (8)
N20.3480 (4)0.5708 (3)0.4024 (2)0.0354 (8)
N30.2611 (4)0.6123 (3)0.3518 (2)0.0387 (9)
N40.3330 (4)0.6315 (3)0.2854 (2)0.0384 (9)
N50.5750 (4)0.6051 (3)0.2433 (2)0.0318 (8)
H50.55420.63770.20190.038*
N60.5729 (4)0.3653 (3)0.4267 (2)0.0303 (7)
N70.4377 (4)0.3515 (3)0.4545 (2)0.0333 (8)
N80.3877 (4)0.2708 (3)0.4293 (2)0.0350 (8)
N90.4896 (4)0.2288 (3)0.3857 (2)0.0339 (8)
N100.7262 (4)0.2732 (3)0.3424 (2)0.0309 (8)
H100.72060.23280.30480.037*
C10.4674 (4)0.5993 (3)0.2993 (2)0.0284 (8)
C20.7077 (5)0.5654 (3)0.2468 (2)0.0315 (9)
C30.7973 (5)0.5855 (3)0.1780 (2)0.0357 (10)
H30.75710.62120.13710.043*
C40.9336 (5)0.5544 (3)0.1722 (3)0.0358 (10)
H40.96910.51730.21340.043*
C51.0346 (5)0.5724 (3)0.1075 (3)0.0342 (9)
C60.9951 (5)0.6281 (4)0.0435 (3)0.0446 (12)
H60.90320.65610.04080.054*
C71.0923 (7)0.6417 (5)0.0159 (3)0.0581 (15)
H71.06580.67950.05850.070*
C81.2292 (6)0.6002 (5)0.0133 (3)0.0582 (15)
H81.29340.60870.05440.070*
C91.2697 (6)0.5459 (6)0.0509 (4)0.0607 (17)
H91.36210.51860.05360.073*
C101.1735 (6)0.5324 (4)0.1107 (3)0.0472 (12)
H10A1.20150.49600.15390.057*
C110.6012 (4)0.2885 (3)0.3858 (2)0.0264 (8)
C120.8553 (4)0.3165 (3)0.3549 (2)0.0273 (8)
C130.9661 (5)0.2940 (3)0.2976 (3)0.0347 (9)
H130.94510.24930.25910.042*
C141.0966 (4)0.3355 (3)0.2987 (2)0.0321 (9)
H141.11730.37580.34050.039*
C151.2106 (4)0.3238 (3)0.2403 (2)0.0304 (9)
C161.1853 (5)0.2728 (3)0.1716 (3)0.0355 (10)
H161.09590.24280.16340.043*
C171.2921 (6)0.2663 (4)0.1150 (3)0.0430 (11)
H171.27360.23320.06860.052*
C181.4253 (6)0.3090 (4)0.1279 (3)0.0468 (12)
H181.49720.30460.09020.056*
C191.4532 (5)0.3581 (4)0.1963 (3)0.0466 (12)
H191.54490.38490.20540.056*
C201.3455 (5)0.3678 (3)0.2513 (3)0.0361 (10)
H201.36320.40390.29610.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.02563 (12)0.03211 (13)0.02365 (12)0.00077 (5)0.00198 (7)0.00189 (5)
O10.048 (2)0.053 (2)0.0256 (18)0.0187 (16)0.0060 (15)0.0089 (14)
O1W0.0358 (18)0.098 (3)0.040 (2)0.019 (2)0.0012 (15)0.006 (2)
O20.0288 (14)0.0403 (18)0.0288 (15)0.0031 (13)0.0014 (12)0.0084 (13)
N10.0321 (18)0.038 (2)0.0243 (17)0.0011 (15)0.0019 (13)0.0035 (15)
N20.0336 (18)0.045 (2)0.0278 (18)0.0023 (17)0.0041 (14)0.0064 (16)
N30.0269 (17)0.056 (3)0.034 (2)0.0026 (17)0.0049 (15)0.0062 (18)
N40.0323 (19)0.051 (3)0.031 (2)0.0035 (18)0.0004 (15)0.0100 (18)
N50.0323 (18)0.036 (2)0.0276 (18)0.0037 (15)0.0012 (14)0.0089 (15)
N60.0263 (16)0.0349 (19)0.0299 (18)0.0005 (14)0.0068 (13)0.0024 (15)
N70.0298 (18)0.042 (2)0.0286 (18)0.0006 (16)0.0069 (14)0.0061 (16)
N80.0302 (18)0.042 (2)0.0333 (19)0.0049 (16)0.0063 (15)0.0024 (16)
N90.0312 (18)0.038 (2)0.0322 (19)0.0059 (16)0.0059 (15)0.0076 (16)
N100.0276 (17)0.0346 (19)0.0306 (18)0.0012 (15)0.0039 (14)0.0101 (15)
C10.031 (2)0.028 (2)0.026 (2)0.0008 (16)0.0027 (16)0.0023 (16)
C20.032 (2)0.038 (2)0.025 (2)0.0036 (18)0.0022 (16)0.0035 (17)
C30.040 (2)0.042 (3)0.025 (2)0.007 (2)0.0034 (17)0.0084 (18)
C40.038 (2)0.042 (3)0.028 (2)0.004 (2)0.0034 (17)0.0052 (19)
C50.032 (2)0.036 (2)0.035 (2)0.0004 (18)0.0033 (17)0.0034 (18)
C60.040 (3)0.057 (3)0.036 (3)0.003 (2)0.006 (2)0.008 (2)
C70.058 (3)0.075 (4)0.041 (3)0.005 (3)0.006 (2)0.015 (3)
C80.052 (3)0.073 (4)0.051 (3)0.016 (3)0.020 (3)0.005 (3)
C90.035 (3)0.065 (5)0.082 (5)0.003 (3)0.018 (3)0.002 (3)
C100.042 (3)0.048 (3)0.052 (3)0.002 (2)0.002 (2)0.003 (3)
C110.0237 (18)0.032 (2)0.0233 (19)0.0005 (16)0.0014 (15)0.0017 (16)
C120.0278 (19)0.030 (2)0.0243 (19)0.0043 (16)0.0042 (15)0.0002 (16)
C130.031 (2)0.037 (2)0.037 (2)0.0026 (18)0.0031 (17)0.0091 (19)
C140.028 (2)0.039 (2)0.030 (2)0.0016 (17)0.0008 (16)0.0053 (18)
C150.029 (2)0.033 (2)0.030 (2)0.0028 (17)0.0008 (16)0.0026 (17)
C160.035 (2)0.042 (3)0.030 (2)0.0010 (19)0.0041 (18)0.0000 (19)
C170.046 (3)0.046 (3)0.037 (3)0.001 (2)0.012 (2)0.005 (2)
C180.040 (3)0.050 (3)0.051 (3)0.000 (2)0.016 (2)0.003 (2)
C190.032 (2)0.051 (3)0.057 (3)0.008 (2)0.010 (2)0.008 (2)
C200.036 (2)0.036 (2)0.037 (2)0.0013 (19)0.0038 (19)0.0012 (19)
Geometric parameters (Å, º) top
Pb1—N62.447 (4)C4—H40.9300
Pb1—O12.479 (4)C5—C61.388 (7)
Pb1—O22.541 (3)C5—C101.391 (7)
Pb1—N12.556 (4)C6—C71.372 (7)
O1—C21.242 (5)C6—H60.9300
O1W—H1A0.8409C7—C81.383 (8)
O1W—H1B0.8387C7—H70.9300
O2—C121.237 (5)C8—C91.380 (9)
N1—C11.335 (5)C8—H80.9300
N1—N21.363 (5)C9—C101.372 (8)
N2—N31.299 (5)C9—H90.9300
N3—N41.348 (5)C10—H10A0.9300
N4—C11.327 (5)C12—C131.456 (6)
N5—C21.338 (5)C13—C141.331 (6)
N5—C11.385 (5)C13—H130.9300
N5—H50.8602C14—C151.464 (6)
N6—C111.325 (5)C14—H140.9300
N6—N71.347 (5)C15—C161.390 (6)
N7—N81.307 (5)C15—C201.392 (6)
N8—N91.343 (5)C16—C171.388 (6)
N9—C111.328 (5)C16—H160.9300
N10—C121.344 (5)C17—C181.374 (7)
N10—C111.390 (5)C17—H170.9300
N10—H100.8599C18—C191.375 (7)
C2—C31.471 (6)C18—H180.9300
C3—C41.327 (6)C19—C201.379 (6)
C3—H30.9300C19—H190.9300
C4—C51.473 (6)C20—H200.9300
N6—Pb1—O188.68 (12)C5—C6—H6120.1
N6—Pb1—O268.15 (11)C6—C7—C8121.0 (5)
O1—Pb1—O271.83 (10)C6—C7—H7119.5
N6—Pb1—N175.32 (12)C8—C7—H7119.5
O1—Pb1—N167.90 (12)C9—C8—C7119.4 (5)
O2—Pb1—N1125.26 (11)C9—C8—H8120.3
C2—O1—Pb1136.3 (3)C7—C8—H8120.3
H1A—O1W—H1B104.2C10—C9—C8119.9 (6)
C12—O2—Pb1126.9 (3)C10—C9—H9120.1
C1—N1—N2103.9 (3)C8—C9—H9120.1
C1—N1—Pb1130.2 (3)C9—C10—C5120.9 (5)
N2—N1—Pb1125.0 (2)C9—C10—H10A119.6
N3—N2—N1109.3 (3)C5—C10—H10A119.6
N2—N3—N4110.1 (3)N6—C11—N9111.8 (4)
C1—N4—N3104.3 (3)N6—C11—N10125.5 (4)
C2—N5—C1126.8 (4)N9—C11—N10122.6 (4)
C2—N5—H5116.6O2—C12—N10122.5 (4)
C1—N5—H5116.5O2—C12—C13123.1 (4)
C11—N6—N7104.8 (3)N10—C12—C13114.4 (4)
C11—N6—Pb1131.2 (3)C14—C13—C12121.9 (4)
N7—N6—Pb1123.9 (3)C14—C13—H13119.1
N8—N7—N6109.2 (3)C12—C13—H13119.1
N7—N8—N9109.4 (3)C13—C14—C15126.2 (4)
C11—N9—N8104.8 (3)C13—C14—H14116.9
C12—N10—C11124.9 (4)C15—C14—H14116.9
C12—N10—H10117.5C16—C15—C20118.6 (4)
C11—N10—H10117.6C16—C15—C14121.4 (4)
N4—C1—N1112.4 (4)C20—C15—C14119.9 (4)
N4—C1—N5121.6 (4)C17—C16—C15120.7 (4)
N1—C1—N5125.9 (4)C17—C16—H16119.7
O1—C2—N5123.5 (4)C15—C16—H16119.7
O1—C2—C3122.8 (4)C18—C17—C16119.6 (5)
N5—C2—C3113.7 (4)C18—C17—H17120.2
C4—C3—C2122.2 (4)C16—C17—H17120.2
C4—C3—H3118.9C17—C18—C19120.5 (5)
C2—C3—H3118.9C17—C18—H18119.8
C3—C4—C5127.0 (4)C19—C18—H18119.8
C3—C4—H4116.5C18—C19—C20120.1 (5)
C5—C4—H4116.5C18—C19—H19119.9
C6—C5—C10119.0 (4)C20—C19—H19119.9
C6—C5—C4121.9 (4)C19—C20—C15120.4 (5)
C10—C5—C4119.1 (4)C19—C20—H20119.8
C7—C6—C5119.7 (5)C15—C20—H20119.8
C7—C6—H6120.1
C1—N1—N2—N30.3 (5)C7—C8—C9—C101.1 (10)
Pb1—N1—N2—N3169.8 (3)C8—C9—C10—C50.3 (10)
N1—N2—N3—N40.2 (5)C6—C5—C10—C91.3 (8)
N2—N3—N4—C10.1 (5)C4—C5—C10—C9178.7 (5)
C11—N6—N7—N81.5 (5)N7—N6—C11—N91.2 (5)
Pb1—N6—N7—N8175.4 (3)Pb1—N6—C11—N9175.3 (3)
N6—N7—N8—N91.3 (5)N7—N6—C11—N10176.3 (4)
N7—N8—N9—C110.5 (5)Pb1—N6—C11—N100.3 (6)
N3—N4—C1—N10.1 (5)N8—N9—C11—N60.5 (5)
N3—N4—C1—N5179.0 (4)N8—N9—C11—N10175.7 (4)
N2—N1—C1—N40.2 (5)C12—N10—C11—N623.3 (7)
Pb1—N1—C1—N4169.1 (3)C12—N10—C11—N9162.1 (4)
N2—N1—C1—N5178.9 (4)Pb1—O2—C12—N1048.8 (6)
Pb1—N1—C1—N511.8 (6)Pb1—O2—C12—C13129.5 (4)
C2—N5—C1—N4171.3 (4)C11—N10—C12—O23.1 (7)
C2—N5—C1—N17.7 (7)C11—N10—C12—C13175.3 (4)
Pb1—O1—C2—N532.7 (8)O2—C12—C13—C142.8 (7)
Pb1—O1—C2—C3147.8 (4)N10—C12—C13—C14175.7 (4)
C1—N5—C2—O10.9 (7)C12—C13—C14—C15174.6 (4)
C1—N5—C2—C3179.5 (4)C13—C14—C15—C166.6 (7)
O1—C2—C3—C42.5 (8)C13—C14—C15—C20176.4 (5)
N5—C2—C3—C4177.9 (5)C20—C15—C16—C170.3 (7)
C2—C3—C4—C5178.0 (4)C14—C15—C16—C17176.7 (4)
C3—C4—C5—C61.1 (8)C15—C16—C17—C181.4 (8)
C3—C4—C5—C10178.8 (5)C16—C17—C18—C190.2 (8)
C10—C5—C6—C70.9 (8)C17—C18—C19—C202.3 (8)
C4—C5—C6—C7179.1 (5)C18—C19—C20—C153.5 (8)
C5—C6—C7—C80.5 (9)C16—C15—C20—C192.2 (7)
C6—C7—C8—C91.5 (10)C14—C15—C20—C19179.2 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O2i0.842.092.845 (4)150
O1W—H1B···N3ii0.842.132.948 (5)165
N5—H5···N9iii0.862.012.863 (5)172
N10—H10···N4iv0.862.153.004 (5)170
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y, z; (iii) x+1, y+1/2, z+1/2; (iv) x+1, y1/2, z+1/2.
Hexakis[µ2-5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ3N1,O:N2]tricadmium(II) (complex3) top
Crystal data top
[Cd3(C10H8N5O)6]F(000) = 3240
Mr = 1622.48Dx = 1.667 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 20.035 (4) ÅCell parameters from 24115 reflections
b = 13.401 (3) Åθ = 3.0–27.5°
c = 25.119 (5) ŵ = 1.06 mm1
β = 106.58 (3)°T = 293 K
V = 6464 (3) Å3Block, colourless
Z = 40.32 × 0.20 × 0.14 mm
Data collection top
Rigaku Saturn 724 CCD area-detector
diffractometer
5710 reflections with I > 2σ(I)
ω scanRint = 0.036
Absorption correction: multi-scan
(RAPID-AUTO; Rigaku, 1998)
θmax = 27.4°, θmin = 3.0°
Tmin = 0.785, Tmax = 1.000h = 2525
30855 measured reflectionsk = 1717
7371 independent reflectionsl = 3228
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.030H-atom parameters constrained
wR(F2) = 0.069 w = 1/[σ2(Fo2) + (0.0303P)2 + 8.452P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
7371 reflectionsΔρmax = 0.46 e Å3
448 parametersΔρmin = 0.49 e Å3
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.32331 (2)0.04653 (2)0.11769 (2)0.02513 (6)
Cd20.50000.04790 (2)0.25000.02397 (7)
O10.30389 (9)0.01074 (18)0.02601 (7)0.0423 (5)
O20.21602 (10)0.01848 (18)0.11471 (8)0.0516 (6)
O30.25044 (10)0.18485 (16)0.08665 (7)0.0416 (5)
N10.43279 (10)0.04237 (17)0.11001 (8)0.0279 (5)
N20.49337 (10)0.04619 (18)0.15181 (8)0.0319 (5)
N30.54591 (11)0.0368 (2)0.13139 (9)0.0396 (6)
N40.52218 (11)0.0259 (2)0.07580 (8)0.0382 (6)
N50.41062 (11)0.02016 (19)0.01060 (8)0.0353 (6)
H50.43090.02190.01500.042*
N60.34942 (10)0.06654 (17)0.18920 (9)0.0325 (5)
N70.41090 (11)0.07405 (18)0.22982 (9)0.0349 (5)
N80.40333 (11)0.1311 (2)0.26955 (10)0.0422 (6)
N90.33722 (11)0.1637 (2)0.25707 (10)0.0433 (6)
N100.23634 (11)0.1382 (2)0.18205 (9)0.0428 (6)
H100.21730.18780.19380.051*
N110.35139 (10)0.16433 (17)0.18676 (8)0.0306 (5)
N120.40762 (11)0.16368 (18)0.23261 (9)0.0343 (5)
N130.39682 (12)0.2223 (2)0.27013 (10)0.0451 (7)
N140.33312 (12)0.2640 (2)0.25057 (10)0.0490 (7)
N150.24033 (11)0.2491 (2)0.16762 (9)0.0413 (6)
H150.21350.28110.18300.050*
C10.45318 (12)0.0293 (2)0.06489 (10)0.0287 (6)
C20.34075 (13)0.0088 (2)0.00585 (10)0.0337 (6)
C30.31250 (14)0.0083 (3)0.06584 (10)0.0395 (7)
H30.34190.00270.08840.047*
C40.24678 (15)0.0313 (3)0.08847 (12)0.0480 (8)
H40.21960.03910.06430.058*
C50.21162 (16)0.0460 (3)0.14760 (12)0.0521 (9)
C60.2473 (2)0.0514 (3)0.18716 (12)0.0579 (9)
H60.29560.04650.17660.069*
C70.2112 (3)0.0641 (3)0.24229 (14)0.0775 (13)
H70.23560.06800.26860.093*
C80.1410 (3)0.0709 (4)0.25882 (18)0.0989 (18)
H80.11740.07920.29620.119*
C90.1055 (3)0.0654 (6)0.2207 (2)0.134 (3)
H90.05710.06930.23200.161*
C100.1404 (2)0.0541 (4)0.16458 (17)0.0995 (19)
H10A0.11550.05200.13860.119*
C110.30680 (13)0.1226 (2)0.20791 (10)0.0327 (6)
C120.19499 (14)0.0838 (2)0.14043 (11)0.0395 (7)
C130.12079 (14)0.1097 (3)0.12880 (12)0.0442 (8)
H130.10910.16820.14400.053*
C140.07034 (14)0.0543 (2)0.09807 (11)0.0412 (7)
H140.08270.00530.08450.049*
C150.00424 (13)0.0792 (2)0.08338 (11)0.0388 (7)
C160.05153 (15)0.0213 (3)0.04426 (12)0.0421 (7)
H160.03640.03670.03100.051*
C170.12051 (14)0.0488 (3)0.02497 (12)0.0475 (8)
H170.15130.01050.00210.057*
C180.14382 (15)0.1319 (3)0.04540 (13)0.0542 (9)
H180.19020.15080.03190.065*
C190.09868 (16)0.1877 (3)0.08607 (15)0.0579 (9)
H190.11510.24280.10110.069*
C200.02900 (15)0.1622 (3)0.10472 (14)0.0539 (9)
H20A0.00140.20090.13170.065*
C210.30766 (13)0.2266 (2)0.19994 (10)0.0344 (6)
C220.21434 (14)0.2240 (2)0.11323 (11)0.0375 (6)
C230.14014 (16)0.2432 (3)0.08580 (13)0.0480 (8)
H230.12700.24580.04720.058*
C240.09117 (16)0.2568 (3)0.10929 (13)0.0491 (8)
H240.10480.26330.14780.059*
C250.01527 (16)0.2632 (3)0.08089 (14)0.0498 (8)
C260.01145 (18)0.2617 (3)0.02397 (15)0.0599 (9)
H260.01860.25920.00180.072*
C270.0833 (2)0.2641 (3)0.00061 (18)0.0744 (12)
H270.10100.26340.03910.089*
C280.1274 (2)0.2675 (3)0.0318 (2)0.0802 (14)
H280.17530.26760.01550.096*
C290.1011 (2)0.2710 (4)0.0886 (2)0.0827 (14)
H290.13110.27450.11070.099*
C300.03011 (19)0.2692 (3)0.11265 (17)0.0685 (11)
H30A0.01260.27200.15110.082*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.01687 (8)0.03991 (11)0.01992 (9)0.00059 (8)0.00736 (6)0.00007 (8)
Cd20.01238 (10)0.03851 (15)0.02092 (11)0.0000.00457 (8)0.000
O10.0228 (9)0.0813 (16)0.0243 (9)0.0002 (10)0.0093 (7)0.0083 (10)
O20.0236 (10)0.0824 (17)0.0437 (11)0.0121 (10)0.0014 (8)0.0296 (11)
O30.0361 (11)0.0537 (13)0.0316 (10)0.0120 (10)0.0042 (8)0.0016 (9)
N10.0197 (9)0.0453 (13)0.0202 (9)0.0002 (9)0.0081 (8)0.0034 (9)
N20.0194 (9)0.0546 (15)0.0233 (10)0.0006 (10)0.0083 (8)0.0029 (10)
N30.0192 (10)0.0774 (19)0.0240 (10)0.0018 (11)0.0088 (8)0.0045 (11)
N40.0206 (10)0.0739 (19)0.0223 (10)0.0009 (11)0.0098 (8)0.0034 (11)
N50.0227 (10)0.0656 (17)0.0203 (10)0.0006 (10)0.0105 (8)0.0035 (10)
N60.0175 (10)0.0478 (15)0.0296 (11)0.0050 (9)0.0025 (8)0.0083 (10)
N70.0172 (10)0.0469 (14)0.0365 (12)0.0042 (9)0.0012 (9)0.0097 (10)
N80.0230 (11)0.0568 (16)0.0421 (13)0.0077 (11)0.0016 (10)0.0180 (12)
N90.0227 (11)0.0593 (17)0.0416 (13)0.0118 (11)0.0011 (10)0.0213 (12)
N100.0227 (11)0.0569 (16)0.0424 (13)0.0144 (11)0.0012 (10)0.0212 (12)
N110.0219 (10)0.0423 (14)0.0268 (10)0.0056 (9)0.0053 (8)0.0047 (9)
N120.0200 (10)0.0488 (15)0.0312 (11)0.0062 (10)0.0026 (9)0.0085 (10)
N130.0265 (12)0.0625 (17)0.0398 (13)0.0130 (11)0.0012 (10)0.0208 (12)
N140.0296 (12)0.0654 (18)0.0448 (14)0.0172 (12)0.0011 (10)0.0262 (13)
N150.0236 (11)0.0581 (16)0.0374 (12)0.0161 (11)0.0010 (9)0.0091 (12)
C10.0211 (11)0.0438 (16)0.0229 (11)0.0014 (11)0.0090 (9)0.0014 (11)
C20.0229 (12)0.0547 (18)0.0247 (12)0.0029 (12)0.0086 (10)0.0015 (12)
C30.0269 (13)0.070 (2)0.0231 (13)0.0039 (14)0.0093 (10)0.0031 (13)
C40.0318 (15)0.082 (3)0.0297 (14)0.0009 (15)0.0083 (12)0.0058 (15)
C50.0372 (16)0.082 (3)0.0323 (15)0.0000 (17)0.0016 (12)0.0080 (16)
C60.062 (2)0.078 (3)0.0318 (15)0.0036 (19)0.0104 (15)0.0085 (16)
C70.116 (4)0.082 (3)0.0313 (17)0.002 (3)0.015 (2)0.0082 (18)
C80.109 (4)0.125 (4)0.037 (2)0.013 (3)0.020 (2)0.007 (2)
C90.061 (3)0.240 (8)0.072 (3)0.026 (4)0.029 (3)0.021 (4)
C100.043 (2)0.196 (6)0.051 (2)0.019 (3)0.0016 (18)0.019 (3)
C110.0200 (12)0.0426 (16)0.0321 (13)0.0047 (11)0.0019 (10)0.0091 (12)
C120.0237 (13)0.0606 (19)0.0309 (14)0.0125 (13)0.0024 (11)0.0092 (13)
C130.0235 (13)0.067 (2)0.0385 (15)0.0131 (13)0.0027 (11)0.0142 (15)
C140.0262 (13)0.061 (2)0.0349 (14)0.0119 (13)0.0066 (11)0.0084 (14)
C150.0211 (12)0.0601 (19)0.0321 (14)0.0047 (12)0.0024 (10)0.0070 (13)
C160.0332 (15)0.057 (2)0.0371 (15)0.0027 (13)0.0119 (12)0.0107 (14)
C170.0216 (13)0.076 (2)0.0398 (15)0.0063 (15)0.0005 (11)0.0103 (16)
C180.0237 (14)0.083 (3)0.0511 (18)0.0076 (16)0.0033 (13)0.0004 (18)
C190.0340 (17)0.069 (2)0.070 (2)0.0152 (16)0.0140 (16)0.0181 (19)
C200.0272 (14)0.073 (2)0.0562 (19)0.0075 (15)0.0043 (13)0.0271 (18)
C210.0239 (13)0.0459 (17)0.0319 (13)0.0094 (12)0.0057 (10)0.0090 (12)
C220.0296 (14)0.0408 (17)0.0370 (14)0.0076 (12)0.0012 (11)0.0022 (13)
C230.0362 (16)0.060 (2)0.0398 (16)0.0165 (15)0.0018 (13)0.0014 (15)
C240.0373 (16)0.059 (2)0.0435 (17)0.0059 (15)0.0000 (13)0.0103 (15)
C250.0342 (16)0.0477 (19)0.061 (2)0.0066 (14)0.0043 (14)0.0122 (16)
C260.0448 (19)0.064 (2)0.063 (2)0.0093 (17)0.0017 (16)0.0093 (18)
C270.056 (2)0.070 (3)0.074 (3)0.011 (2)0.017 (2)0.010 (2)
C280.0347 (19)0.076 (3)0.113 (4)0.0036 (19)0.006 (2)0.023 (3)
C290.039 (2)0.096 (3)0.113 (4)0.006 (2)0.020 (2)0.028 (3)
C300.0434 (19)0.085 (3)0.071 (2)0.002 (2)0.0068 (18)0.023 (2)
Geometric parameters (Å, º) top
Cd1—N12.257 (2)C5—C101.371 (5)
Cd1—O12.2744 (18)C5—C61.381 (5)
Cd1—N62.294 (2)C6—C71.377 (5)
Cd1—N112.294 (2)C6—H60.9300
Cd1—O22.3008 (19)C7—C81.351 (7)
Cd1—O32.351 (2)C7—H70.9300
Cd2—N122.358 (2)C8—C91.349 (8)
Cd2—N12i2.359 (2)C8—H80.9300
Cd2—N7i2.366 (2)C9—C101.391 (6)
Cd2—N72.366 (2)C9—H90.9300
Cd2—N22.432 (2)C10—H10A0.9300
Cd2—N2i2.432 (2)C12—C131.472 (4)
O1—C21.234 (3)C13—C141.313 (4)
O2—C121.232 (3)C13—H130.9300
O3—C221.232 (3)C14—C151.471 (4)
N1—C11.322 (3)C14—H140.9300
N1—N21.360 (3)C15—C201.386 (4)
N2—N31.302 (3)C15—C161.391 (4)
N3—N41.349 (3)C16—C171.378 (4)
N4—C11.331 (3)C16—H160.9300
N5—C21.350 (3)C17—C181.363 (5)
N5—C11.392 (3)C17—H170.9300
N5—H50.8542C18—C191.376 (5)
N6—C111.320 (3)C18—H180.9300
N6—N71.361 (3)C19—C201.383 (4)
N7—N81.300 (3)C19—H190.9300
N8—N91.344 (3)C20—H20A0.9300
N9—C111.330 (3)C22—C231.472 (4)
N10—C121.348 (3)C23—C241.294 (4)
N10—C111.391 (3)C23—H230.9300
N10—H100.8599C24—C251.486 (4)
N11—C211.318 (3)C24—H240.9300
N11—N121.362 (3)C25—C301.372 (5)
N12—N131.291 (3)C25—C261.377 (5)
N13—N141.351 (3)C26—C271.395 (5)
N14—C211.326 (3)C26—H260.9300
N15—C221.359 (3)C27—C281.363 (6)
N15—C211.395 (3)C27—H270.9300
N15—H150.8598C28—C291.373 (6)
C2—C31.469 (3)C28—H280.9300
C3—C41.314 (4)C29—C301.377 (5)
C3—H30.9300C29—H290.9300
C4—C51.464 (4)C30—H30A0.9300
C4—H40.9300
N1—Cd1—O178.34 (7)C10—C5—C6118.5 (3)
N1—Cd1—N692.33 (8)C10—C5—C4118.9 (3)
O1—Cd1—N6126.05 (8)C6—C5—C4122.6 (3)
N1—Cd1—N1192.70 (8)C7—C6—C5120.0 (4)
O1—Cd1—N11147.69 (8)C7—C6—H6120.0
N6—Cd1—N1184.86 (8)C5—C6—H6120.0
N1—Cd1—O2155.46 (9)C8—C7—C6121.2 (4)
O1—Cd1—O289.94 (8)C8—C7—H7119.4
N6—Cd1—O277.14 (7)C6—C7—H7119.4
N11—Cd1—O2108.08 (9)C9—C8—C7119.5 (4)
N1—Cd1—O3121.20 (8)C9—C8—H8120.3
O1—Cd1—O385.40 (7)C7—C8—H8120.3
N6—Cd1—O3139.64 (8)C8—C9—C10120.7 (5)
N11—Cd1—O372.74 (7)C8—C9—H9119.7
O2—Cd1—O378.56 (8)C10—C9—H9119.7
N12—Cd2—N12i97.73 (12)C5—C10—C9120.1 (4)
N12—Cd2—N7i176.68 (8)C5—C10—H10A119.9
N12i—Cd2—N7i84.86 (8)C9—C10—H10A119.9
N12—Cd2—N784.86 (8)N6—C11—N9113.2 (2)
N12i—Cd2—N7176.68 (8)N6—C11—N10126.3 (2)
N7i—Cd2—N792.62 (11)N9—C11—N10120.4 (2)
N12—Cd2—N290.32 (8)O2—C12—N10124.4 (2)
N12i—Cd2—N290.40 (8)O2—C12—C13122.7 (3)
N7i—Cd2—N291.74 (8)N10—C12—C13112.9 (2)
N7—Cd2—N287.51 (8)C14—C13—C12123.2 (3)
N12—Cd2—N2i90.40 (8)C14—C13—H13118.4
N12i—Cd2—N2i90.32 (8)C12—C13—H13118.4
N7i—Cd2—N2i87.51 (8)C13—C14—C15125.2 (3)
N7—Cd2—N2i91.74 (8)C13—C14—H14117.4
N2—Cd2—N2i178.92 (12)C15—C14—H14117.4
C2—O1—Cd1134.39 (17)C20—C15—C16118.3 (3)
C12—O2—Cd1135.10 (18)C20—C15—C14122.3 (3)
C22—O3—Cd1124.10 (18)C16—C15—C14119.3 (3)
C1—N1—N2103.94 (19)C17—C16—C15120.8 (3)
C1—N1—Cd1128.49 (16)C17—C16—H16119.6
N2—N1—Cd1127.43 (14)C15—C16—H16119.6
N3—N2—N1109.63 (19)C18—C17—C16120.2 (3)
N3—N2—Cd2125.73 (15)C18—C17—H17119.9
N1—N2—Cd2124.17 (15)C16—C17—H17119.9
N2—N3—N4109.4 (2)C17—C18—C19120.0 (3)
C1—N4—N3104.4 (2)C17—C18—H18120.0
C2—N5—C1127.0 (2)C19—C18—H18120.0
C2—N5—H5116.6C18—C19—C20120.2 (3)
C1—N5—H5116.4C18—C19—H19119.9
C11—N6—N7103.3 (2)C20—C19—H19119.9
C11—N6—Cd1128.94 (16)C19—C20—C15120.4 (3)
N7—N6—Cd1126.26 (16)C19—C20—H20A119.8
N8—N7—N6109.9 (2)C15—C20—H20A119.8
N8—N7—Cd2119.21 (16)N11—C21—N14112.2 (2)
N6—N7—Cd2125.16 (17)N11—C21—N15126.3 (2)
N7—N8—N9109.6 (2)N14—C21—N15121.3 (2)
C11—N9—N8104.0 (2)O3—C22—N15122.3 (2)
C12—N10—C11126.8 (2)O3—C22—C23119.4 (3)
C12—N10—H10116.6N15—C22—C23118.2 (3)
C11—N10—H10116.6C24—C23—C22127.4 (3)
C21—N11—N12103.9 (2)C24—C23—H23116.3
C21—N11—Cd1126.03 (17)C22—C23—H23116.3
N12—N11—Cd1126.89 (16)C23—C24—C25126.5 (3)
N13—N12—N11110.0 (2)C23—C24—H24116.8
N13—N12—Cd2123.43 (16)C25—C24—H24116.8
N11—N12—Cd2125.23 (16)C30—C25—C26118.6 (3)
N12—N13—N14108.9 (2)C30—C25—C24118.8 (3)
C21—N14—N13104.9 (2)C26—C25—C24122.6 (3)
C22—N15—C21124.1 (2)C25—C26—C27120.4 (4)
C22—N15—H15117.8C25—C26—H26119.8
C21—N15—H15118.1C27—C26—H26119.8
N1—C1—N4112.6 (2)C28—C27—C26120.0 (4)
N1—C1—N5126.8 (2)C28—C27—H27120.0
N4—C1—N5120.6 (2)C26—C27—H27120.0
O1—C2—N5124.0 (2)C27—C28—C29120.0 (4)
O1—C2—C3122.8 (2)C27—C28—H28120.0
N5—C2—C3113.2 (2)C29—C28—H28120.0
C4—C3—C2121.7 (3)C28—C29—C30119.9 (4)
C4—C3—H3119.1C28—C29—H29120.1
C2—C3—H3119.1C30—C29—H29120.1
C3—C4—C5127.1 (3)C25—C30—C29121.2 (4)
C3—C4—H4116.4C25—C30—H30A119.4
C5—C4—H4116.4C29—C30—H30A119.4
C1—N1—N2—N30.7 (3)N7—N6—C11—N10178.5 (3)
Cd1—N1—N2—N3176.79 (19)Cd1—N6—C11—N1011.9 (4)
C1—N1—N2—Cd2171.86 (18)N8—N9—C11—N60.3 (4)
Cd1—N1—N2—Cd24.3 (3)N8—N9—C11—N10178.5 (3)
N1—N2—N3—N40.4 (3)C12—N10—C11—N615.7 (5)
Cd2—N2—N3—N4172.00 (18)C12—N10—C11—N9162.3 (3)
N2—N3—N4—C10.1 (3)Cd1—O2—C12—N100.7 (5)
C11—N6—N7—N80.2 (3)Cd1—O2—C12—C13180.0 (2)
Cd1—N6—N7—N8166.80 (19)C11—N10—C12—O28.9 (5)
C11—N6—N7—Cd2153.0 (2)C11—N10—C12—C13170.5 (3)
Cd1—N6—N7—Cd214.0 (3)O2—C12—C13—C1413.1 (5)
N6—N7—N8—N90.1 (3)N10—C12—C13—C14166.3 (3)
Cd2—N7—N8—N9154.7 (2)C12—C13—C14—C15177.3 (3)
N7—N8—N9—C110.1 (3)C13—C14—C15—C205.1 (5)
C21—N11—N12—N130.1 (3)C13—C14—C15—C16171.0 (3)
Cd1—N11—N12—N13160.6 (2)C20—C15—C16—C173.5 (5)
C21—N11—N12—Cd2167.36 (19)C14—C15—C16—C17172.7 (3)
Cd1—N11—N12—Cd26.7 (3)C15—C16—C17—C182.1 (5)
N11—N12—N13—N140.0 (3)C16—C17—C18—C191.1 (5)
Cd2—N12—N13—N14167.6 (2)C17—C18—C19—C202.7 (6)
N12—N13—N14—C210.0 (4)C18—C19—C20—C151.2 (6)
N2—N1—C1—N40.7 (3)C16—C15—C20—C191.9 (5)
Cd1—N1—C1—N4176.80 (19)C14—C15—C20—C19174.2 (3)
N2—N1—C1—N5179.8 (3)N12—N11—C21—N140.1 (3)
Cd1—N1—C1—N53.7 (4)Cd1—N11—C21—N14160.8 (2)
N3—N4—C1—N10.5 (3)N12—N11—C21—N15176.4 (3)
N3—N4—C1—N5179.9 (3)Cd1—N11—C21—N1515.6 (4)
C2—N5—C1—N110.1 (5)N13—N14—C21—N110.0 (4)
C2—N5—C1—N4170.5 (3)N13—N14—C21—N15176.6 (3)
Cd1—O1—C2—N57.4 (5)C22—N15—C21—N1112.7 (5)
Cd1—O1—C2—C3174.0 (2)C22—N15—C21—N14171.2 (3)
C1—N5—C2—O14.4 (5)Cd1—O3—C22—N1548.8 (4)
C1—N5—C2—C3174.4 (3)Cd1—O3—C22—C23130.3 (2)
O1—C2—C3—C46.1 (5)C21—N15—C22—O35.4 (5)
N5—C2—C3—C4172.7 (3)C21—N15—C22—C23173.7 (3)
C2—C3—C4—C5177.2 (3)O3—C22—C23—C24159.2 (4)
C3—C4—C5—C10169.7 (4)N15—C22—C23—C2419.9 (5)
C3—C4—C5—C69.8 (6)C22—C23—C24—C25171.6 (3)
C10—C5—C6—C70.4 (6)C23—C24—C25—C30174.3 (4)
C4—C5—C6—C7179.2 (4)C23—C24—C25—C264.6 (6)
C5—C6—C7—C80.4 (7)C30—C25—C26—C271.4 (6)
C6—C7—C8—C90.2 (9)C24—C25—C26—C27177.6 (4)
C7—C8—C9—C100.8 (10)C25—C26—C27—C280.2 (6)
C6—C5—C10—C91.3 (8)C26—C27—C28—C291.5 (7)
C4—C5—C10—C9178.3 (5)C27—C28—C29—C301.1 (7)
C8—C9—C10—C51.5 (10)C26—C25—C30—C291.7 (6)
N7—N6—C11—N90.3 (3)C24—C25—C30—C29177.2 (4)
Cd1—N6—C11—N9166.2 (2)C28—C29—C30—C250.5 (7)
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N5—H5···N4ii0.852.112.928 (3)161
N10—H10···N14iii0.862.052.805 (3)146
N15—H15···N9iv0.862.173.006 (3)163
Symmetry codes: (ii) x+1, y, z; (iii) x+1/2, y1/2, z+1/2; (iv) x+1/2, y+1/2, z+1/2.
 

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