Manganese(II), lead(II) and cadmium(II) coordination complexes containing a tetra­zole-based acyl­amide ligand: synthesis and the influence of the metal ions on the structures

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:N²;κ³N²: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.

Computing details

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)

Crystal data

[Mn(C10H8N5O)2(CH4O)2]	Z = 1
Mr = 547.45	F(000) = 283
Triclinic, P1	Dx = 1.482 Mg m^−3
a = 5.9328 (12) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.245 (2) Å	Cell parameters from 5174 reflections
c = 10.853 (2) Å	θ = 3.6–27.5°
α = 105.33 (3)°	µ = 0.59 mm^−1
β = 103.20 (3)°	T = 293 K
γ = 94.00 (3)°	Block, colourless
V = 613.4 (2) Å^3	0.26 × 0.15 × 0.08 mm

Data collection

Rigaku Saturn 724 CCD area-detector diffractometer	1985 reflections with I > 2σ(I)
ω scan	Rint = 0.040
Absorption correction: multi-scan (RAPID-AUTO; Rigaku, 1998)	θmax = 25.4°, θmin = 3.6°
Tmin = 0.884, Tmax = 1.000	h = −7→7
4428 measured reflections	k = −12→12
2204 independent reflections	l = −10→13

Refinement

Refinement on F^2	1 restraint
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.055	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.115	w = 1/[σ^2(Fo^2) + (0.0283P)^2 + 0.7141P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max < 0.001
2204 reflections	Δρmax = 0.25 e Å^−3
172 parameters	Δρmin = −0.35 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Mn1	1.0000	0.5000	0.5000	0.0332 (2)
O1	0.8453 (4)	0.4037 (2)	0.6214 (2)	0.0391 (6)
O2	0.6896 (4)	0.3986 (2)	0.3315 (2)	0.0436 (6)
H2A	0.572 (4)	0.369 (4)	0.351 (4)	0.065*
N1	1.3099 (5)	0.2705 (3)	0.3871 (3)	0.0400 (7)
N3	1.1742 (5)	0.0904 (3)	0.4302 (3)	0.0413 (7)
N4	1.1535 (4)	0.3104 (2)	0.4585 (3)	0.0333 (6)
N5	0.9138 (5)	0.1828 (2)	0.5528 (3)	0.0366 (6)
H12	0.8723	0.1013	0.5541	0.044*
N2	1.3223 (5)	0.1407 (3)	0.3703 (3)	0.0441 (7)
C11	0.7089 (8)	0.3000 (4)	0.2171 (4)	0.0634 (11)
H11A	0.5570	0.2690	0.1568	0.076*
H11B	0.8102	0.3400	0.1755	0.076*
H11C	0.7725	0.2240	0.2413	0.076*
C1	1.0766 (5)	0.1965 (3)	0.4818 (3)	0.0315 (7)
C4	0.5350 (6)	0.3112 (3)	0.7578 (3)	0.0376 (8)
H4	0.5434	0.4019	0.7567	0.045*
C5	0.3852 (6)	0.2679 (3)	0.8341 (3)	0.0383 (8)
C2	0.8115 (5)	0.2815 (3)	0.6190 (3)	0.0340 (7)
C9	0.1333 (7)	0.3244 (5)	0.9799 (4)	0.0642 (12)
H9	0.0584	0.3891	1.0270	0.077*
C3	0.6586 (6)	0.2326 (3)	0.6907 (3)	0.0376 (8)
H3	0.6483	0.1410	0.6887	0.045*
C10	0.2713 (6)	0.3610 (4)	0.9041 (4)	0.0504 (9)
H10	0.2872	0.4508	0.9006	0.061*
C6	0.3548 (8)	0.1346 (4)	0.8402 (5)	0.0691 (13)
H6	0.4292	0.0691	0.7935	0.083*
C7	0.2163 (10)	0.0986 (4)	0.9142 (5)	0.0931 (19)
H7	0.1956	0.0084	0.9162	0.112*
C8	0.1081 (9)	0.1933 (5)	0.9850 (5)	0.0777 (14)
H8	0.0173	0.1682	1.0367	0.093*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0368 (4)	0.0212 (3)	0.0495 (5)	0.0046 (3)	0.0210 (3)	0.0151 (3)
O1	0.0506 (14)	0.0243 (11)	0.0535 (14)	0.0065 (10)	0.0287 (12)	0.0165 (10)
O2	0.0384 (13)	0.0415 (13)	0.0548 (15)	0.0012 (11)	0.0235 (12)	0.0117 (12)
N1	0.0401 (16)	0.0306 (14)	0.0604 (19)	0.0084 (12)	0.0289 (14)	0.0169 (13)
N3	0.0446 (16)	0.0258 (13)	0.0634 (19)	0.0066 (12)	0.0309 (15)	0.0148 (13)
N4	0.0345 (14)	0.0228 (13)	0.0522 (17)	0.0065 (11)	0.0228 (13)	0.0161 (12)
N5	0.0405 (15)	0.0238 (13)	0.0553 (17)	0.0049 (11)	0.0258 (14)	0.0160 (12)
N2	0.0473 (17)	0.0309 (15)	0.067 (2)	0.0095 (13)	0.0340 (16)	0.0186 (14)
C11	0.067 (3)	0.071 (3)	0.053 (2)	0.011 (2)	0.024 (2)	0.010 (2)
C1	0.0304 (16)	0.0237 (15)	0.0434 (18)	0.0042 (12)	0.0136 (14)	0.0114 (14)
C4	0.0429 (19)	0.0311 (16)	0.0428 (19)	0.0034 (14)	0.0156 (16)	0.0139 (15)
C5	0.0394 (18)	0.0390 (18)	0.0395 (18)	0.0020 (15)	0.0174 (15)	0.0109 (15)
C2	0.0357 (17)	0.0287 (16)	0.0426 (18)	0.0051 (13)	0.0147 (15)	0.0144 (14)
C9	0.061 (3)	0.068 (3)	0.079 (3)	0.017 (2)	0.045 (2)	0.023 (2)
C3	0.0450 (19)	0.0267 (16)	0.049 (2)	0.0023 (14)	0.0232 (16)	0.0145 (15)
C10	0.052 (2)	0.048 (2)	0.064 (2)	0.0132 (18)	0.030 (2)	0.0224 (19)
C6	0.101 (3)	0.039 (2)	0.088 (3)	0.007 (2)	0.067 (3)	0.018 (2)
C7	0.147 (5)	0.042 (2)	0.122 (4)	−0.001 (3)	0.102 (4)	0.022 (3)
C8	0.088 (3)	0.075 (3)	0.090 (3)	0.002 (3)	0.063 (3)	0.025 (3)

Geometric parameters (Å, º)

Mn1—O1^i	2.160 (2)	C11—H11B	0.9600
Mn1—O1	2.160 (2)	C11—H11C	0.9600
Mn1—N4	2.185 (2)	C4—C3	1.317 (4)
Mn1—N4^i	2.185 (2)	C4—C5	1.465 (4)
Mn1—O2^i	2.237 (3)	C4—H4	0.9300
Mn1—O2	2.237 (3)	C5—C10	1.373 (5)
O1—C2	1.247 (3)	C5—C6	1.386 (5)
O2—C11	1.412 (4)	C2—C3	1.464 (4)
O2—H2A	0.837 (10)	C9—C8	1.358 (6)
N1—N2	1.303 (4)	C9—C10	1.383 (5)
N1—N4	1.358 (3)	C9—H9	0.9300
N3—C1	1.321 (4)	C3—H3	0.9300
N3—N2	1.354 (4)	C10—H10	0.9300
N4—C1	1.329 (4)	C6—C7	1.368 (5)
N5—C2	1.344 (4)	C6—H6	0.9300
N5—C1	1.387 (4)	C7—C8	1.365 (6)
N5—H12	0.8582	C7—H7	0.9300
C11—H11A	0.9600	C8—H8	0.9300
O1^i—Mn1—O1	180.00 (7)	H11A—C11—H11C	109.5
O1^i—Mn1—N4	97.49 (8)	H11B—C11—H11C	109.5
O1—Mn1—N4	82.51 (8)	N3—C1—N4	112.9 (3)
O1^i—Mn1—N4^i	82.51 (8)	N3—C1—N5	120.5 (3)
O1—Mn1—N4^i	97.50 (8)	N4—C1—N5	126.6 (3)
N4—Mn1—N4^i	180.0	C3—C4—C5	125.5 (3)
O1^i—Mn1—O2^i	88.01 (9)	C3—C4—H4	117.2
O1—Mn1—O2^i	91.99 (9)	C5—C4—H4	117.2
N4—Mn1—O2^i	91.27 (10)	C10—C5—C6	117.6 (3)
N4^i—Mn1—O2^i	88.73 (10)	C10—C5—C4	120.1 (3)
O1^i—Mn1—O2	91.99 (9)	C6—C5—C4	122.3 (3)
O1—Mn1—O2	88.01 (9)	O1—C2—N5	123.7 (3)
N4—Mn1—O2	88.73 (10)	O1—C2—C3	122.7 (3)
N4^i—Mn1—O2	91.27 (10)	N5—C2—C3	113.6 (3)
O2^i—Mn1—O2	180.0	C8—C9—C10	119.6 (4)
C2—O1—Mn1	131.2 (2)	C8—C9—H9	120.2
C11—O2—Mn1	122.2 (2)	C10—C9—H9	120.2
C11—O2—H2A	106 (3)	C4—C3—C2	123.6 (3)
Mn1—O2—H2A	116 (3)	C4—C3—H3	118.2
N2—N1—N4	109.8 (2)	C2—C3—H3	118.2
C1—N3—N2	104.4 (2)	C5—C10—C9	121.6 (4)
C1—N4—N1	103.6 (2)	C5—C10—H10	119.2
C1—N4—Mn1	124.40 (19)	C9—C10—H10	119.2
N1—N4—Mn1	131.08 (18)	C7—C6—C5	120.6 (4)
C2—N5—C1	127.9 (3)	C7—C6—H6	119.7
C2—N5—H12	116.0	C5—C6—H6	119.7
C1—N5—H12	116.1	C8—C7—C6	120.8 (4)
N1—N2—N3	109.2 (2)	C8—C7—H7	119.6
O2—C11—H11A	109.5	C6—C7—H7	119.6
O2—C11—H11B	109.5	C9—C8—C7	119.8 (4)
H11A—C11—H11B	109.5	C9—C8—H8	120.1
O2—C11—H11C	109.5	C7—C8—H8	120.1
N2—N1—N4—C1	0.0 (4)	Mn1—O1—C2—C3	−166.3 (2)
N2—N1—N4—Mn1	−169.3 (2)	C1—N5—C2—O1	2.7 (6)
N4—N1—N2—N3	0.0 (4)	C1—N5—C2—C3	−176.2 (3)
C1—N3—N2—N1	0.0 (4)	C5—C4—C3—C2	−178.1 (3)
N2—N3—C1—N4	0.0 (4)	O1—C2—C3—C4	3.6 (6)
N2—N3—C1—N5	−179.5 (3)	N5—C2—C3—C4	−177.4 (3)
N1—N4—C1—N3	0.0 (4)	C6—C5—C10—C9	0.9 (6)
Mn1—N4—C1—N3	170.3 (2)	C4—C5—C10—C9	−178.3 (4)
N1—N4—C1—N5	179.4 (3)	C8—C9—C10—C5	−0.4 (7)
Mn1—N4—C1—N5	−10.3 (5)	C10—C5—C6—C7	−0.2 (7)
C2—N5—C1—N3	174.9 (3)	C4—C5—C6—C7	179.0 (5)
C2—N5—C1—N4	−4.5 (6)	C5—C6—C7—C8	−1.0 (9)
C3—C4—C5—C10	177.6 (4)	C10—C9—C8—C7	−0.9 (8)
C3—C4—C5—C6	−1.6 (6)	C6—C7—C8—C9	1.5 (9)
Mn1—O1—C2—N5	14.9 (5)

Symmetry code: (i) −x+2, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N5—H12···N3^ii	0.86	2.02	2.873 (4)	171
O2—H2A···N1^iii	0.84 (1)	1.96 (1)	2.790 (3)	171 (4)

Symmetry codes: (ii) −x+2, −y, −z+1; (iii) x−1, 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)

Crystal data

[Pb2(C10H8N5O)4(H2O)2]	F(000) = 1256
Mr = 1307.27	Dx = 1.963 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.1343 (18) Å	Cell parameters from 7470 reflections
b = 14.260 (3) Å	θ = 3.1–27.5°
c = 16.985 (3) Å	µ = 7.67 mm^−1
β = 91.30 (3)°	T = 293 K
V = 2211.8 (7) Å^3	Block, colourless
Z = 2	0.48 × 0.29 × 0.13 mm

Data collection

Rigaku Saturn 724 CCD area-detector diffractometer	4822 reflections with I > 2σ(I)
ω scan	Rint = 0.061
Absorption correction: multi-scan (RAPID-AUTO; Rigaku, 1998)	θmax = 27.5°, θmin = 3.1°
Tmin = 0.539, Tmax = 1.000	h = −11→11
17727 measured reflections	k = −18→16
5037 independent reflections	l = −22→16

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.033	w = 1/[σ^2(Fo^2) + (0.0543P)^2 + 2.2723P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.092	(Δ/σ)max = 0.001
S = 1.00	Δρmax = 1.10 e Å^−3
5037 reflections	Δρmin = −1.37 e Å^−3
308 parameters	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0038 (3)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Pb1	0.71402 (2)	0.50955 (2)	0.44660 (2)	0.02711 (10)
O1	0.7515 (4)	0.5156 (2)	0.3026 (2)	0.0420 (9)
O1W	0.9865 (4)	0.6047 (3)	0.4396 (2)	0.0579 (11)
H1A	1.0211	0.6328	0.4794	0.087*
H1B	1.0542	0.6067	0.4070	0.087*
O2	0.8764 (3)	0.3725 (2)	0.40959 (17)	0.0327 (7)
N1	0.4830 (4)	0.5613 (3)	0.3708 (2)	0.0316 (8)
N2	0.3480 (4)	0.5708 (3)	0.4024 (2)	0.0354 (8)
N3	0.2611 (4)	0.6123 (3)	0.3518 (2)	0.0387 (9)
N4	0.3330 (4)	0.6315 (3)	0.2854 (2)	0.0384 (9)
N5	0.5750 (4)	0.6051 (3)	0.2433 (2)	0.0318 (8)
H5	0.5542	0.6377	0.2019	0.038*
N6	0.5729 (4)	0.3653 (3)	0.4267 (2)	0.0303 (7)
N7	0.4377 (4)	0.3515 (3)	0.4545 (2)	0.0333 (8)
N8	0.3877 (4)	0.2708 (3)	0.4293 (2)	0.0350 (8)
N9	0.4896 (4)	0.2288 (3)	0.3857 (2)	0.0339 (8)
N10	0.7262 (4)	0.2732 (3)	0.3424 (2)	0.0309 (8)
H10	0.7206	0.2328	0.3048	0.037*
C1	0.4674 (4)	0.5993 (3)	0.2993 (2)	0.0284 (8)
C2	0.7077 (5)	0.5654 (3)	0.2468 (2)	0.0315 (9)
C3	0.7973 (5)	0.5855 (3)	0.1780 (2)	0.0357 (10)
H3	0.7571	0.6212	0.1371	0.043*
C4	0.9336 (5)	0.5544 (3)	0.1722 (3)	0.0358 (10)
H4	0.9691	0.5173	0.2134	0.043*
C5	1.0346 (5)	0.5724 (3)	0.1075 (3)	0.0342 (9)
C6	0.9951 (5)	0.6281 (4)	0.0435 (3)	0.0446 (12)
H6	0.9032	0.6561	0.0408	0.054*
C7	1.0923 (7)	0.6417 (5)	−0.0159 (3)	0.0581 (15)
H7	1.0658	0.6795	−0.0585	0.070*
C8	1.2292 (6)	0.6002 (5)	−0.0133 (3)	0.0582 (15)
H8	1.2934	0.6087	−0.0544	0.070*
C9	1.2697 (6)	0.5459 (6)	0.0509 (4)	0.0607 (17)
H9	1.3621	0.5186	0.0536	0.073*
C10	1.1735 (6)	0.5324 (4)	0.1107 (3)	0.0472 (12)
H10A	1.2015	0.4960	0.1539	0.057*
C11	0.6012 (4)	0.2885 (3)	0.3858 (2)	0.0264 (8)
C12	0.8553 (4)	0.3165 (3)	0.3549 (2)	0.0273 (8)
C13	0.9661 (5)	0.2940 (3)	0.2976 (3)	0.0347 (9)
H13	0.9451	0.2493	0.2591	0.042*
C14	1.0966 (4)	0.3355 (3)	0.2987 (2)	0.0321 (9)
H14	1.1173	0.3758	0.3405	0.039*
C15	1.2106 (4)	0.3238 (3)	0.2403 (2)	0.0304 (9)
C16	1.1853 (5)	0.2728 (3)	0.1716 (3)	0.0355 (10)
H16	1.0959	0.2428	0.1634	0.043*
C17	1.2921 (6)	0.2663 (4)	0.1150 (3)	0.0430 (11)
H17	1.2736	0.2332	0.0686	0.052*
C18	1.4253 (6)	0.3090 (4)	0.1279 (3)	0.0468 (12)
H18	1.4972	0.3046	0.0902	0.056*
C19	1.4532 (5)	0.3581 (4)	0.1963 (3)	0.0466 (12)
H19	1.5449	0.3849	0.2054	0.056*
C20	1.3455 (5)	0.3678 (3)	0.2513 (3)	0.0361 (10)
H20	1.3632	0.4039	0.2961	0.043*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.02563 (12)	0.03211 (13)	0.02365 (12)	−0.00077 (5)	0.00198 (7)	−0.00189 (5)
O1	0.048 (2)	0.053 (2)	0.0256 (18)	0.0187 (16)	0.0060 (15)	0.0089 (14)
O1W	0.0358 (18)	0.098 (3)	0.040 (2)	−0.019 (2)	0.0012 (15)	−0.006 (2)
O2	0.0288 (14)	0.0403 (18)	0.0288 (15)	0.0031 (13)	−0.0014 (12)	−0.0084 (13)
N1	0.0321 (18)	0.038 (2)	0.0243 (17)	−0.0011 (15)	0.0019 (13)	0.0035 (15)
N2	0.0336 (18)	0.045 (2)	0.0278 (18)	−0.0023 (17)	0.0041 (14)	0.0064 (16)
N3	0.0269 (17)	0.056 (3)	0.034 (2)	0.0026 (17)	0.0049 (15)	0.0062 (18)
N4	0.0323 (19)	0.051 (3)	0.031 (2)	0.0035 (18)	0.0004 (15)	0.0100 (18)
N5	0.0323 (18)	0.036 (2)	0.0276 (18)	0.0037 (15)	0.0012 (14)	0.0089 (15)
N6	0.0263 (16)	0.0349 (19)	0.0299 (18)	0.0005 (14)	0.0068 (13)	−0.0024 (15)
N7	0.0298 (18)	0.042 (2)	0.0286 (18)	−0.0006 (16)	0.0069 (14)	−0.0061 (16)
N8	0.0302 (18)	0.042 (2)	0.0333 (19)	−0.0049 (16)	0.0063 (15)	−0.0024 (16)
N9	0.0312 (18)	0.038 (2)	0.0322 (19)	−0.0059 (16)	0.0059 (15)	−0.0076 (16)
N10	0.0276 (17)	0.0346 (19)	0.0306 (18)	0.0012 (15)	0.0039 (14)	−0.0101 (15)
C1	0.031 (2)	0.028 (2)	0.026 (2)	0.0008 (16)	−0.0027 (16)	0.0023 (16)
C2	0.032 (2)	0.038 (2)	0.025 (2)	0.0036 (18)	0.0022 (16)	0.0035 (17)
C3	0.040 (2)	0.042 (3)	0.025 (2)	0.007 (2)	0.0034 (17)	0.0084 (18)
C4	0.038 (2)	0.042 (3)	0.028 (2)	0.004 (2)	0.0034 (17)	0.0052 (19)
C5	0.032 (2)	0.036 (2)	0.035 (2)	−0.0004 (18)	0.0033 (17)	−0.0034 (18)
C6	0.040 (3)	0.057 (3)	0.036 (3)	0.003 (2)	0.006 (2)	0.008 (2)
C7	0.058 (3)	0.075 (4)	0.041 (3)	−0.005 (3)	0.006 (2)	0.015 (3)
C8	0.052 (3)	0.073 (4)	0.051 (3)	−0.016 (3)	0.020 (3)	−0.005 (3)
C9	0.035 (3)	0.065 (5)	0.082 (5)	0.003 (3)	0.018 (3)	−0.002 (3)
C10	0.042 (3)	0.048 (3)	0.052 (3)	0.002 (2)	0.002 (2)	0.003 (3)
C11	0.0237 (18)	0.032 (2)	0.0233 (19)	−0.0005 (16)	0.0014 (15)	−0.0017 (16)
C12	0.0278 (19)	0.030 (2)	0.0243 (19)	0.0043 (16)	−0.0042 (15)	0.0002 (16)
C13	0.031 (2)	0.037 (2)	0.037 (2)	0.0026 (18)	0.0031 (17)	−0.0091 (19)
C14	0.028 (2)	0.039 (2)	0.030 (2)	0.0016 (17)	−0.0008 (16)	−0.0053 (18)
C15	0.029 (2)	0.033 (2)	0.030 (2)	0.0028 (17)	−0.0008 (16)	0.0026 (17)
C16	0.035 (2)	0.042 (3)	0.030 (2)	−0.0010 (19)	0.0041 (18)	0.0000 (19)
C17	0.046 (3)	0.046 (3)	0.037 (3)	0.001 (2)	0.012 (2)	−0.005 (2)
C18	0.040 (3)	0.050 (3)	0.051 (3)	0.000 (2)	0.016 (2)	0.003 (2)
C19	0.032 (2)	0.051 (3)	0.057 (3)	−0.008 (2)	0.010 (2)	0.008 (2)
C20	0.036 (2)	0.036 (2)	0.037 (2)	−0.0013 (19)	−0.0038 (19)	0.0012 (19)

Geometric parameters (Å, º)

Pb1—N6	2.447 (4)	C4—H4	0.9300
Pb1—O1	2.479 (4)	C5—C6	1.388 (7)
Pb1—O2	2.541 (3)	C5—C10	1.391 (7)
Pb1—N1	2.556 (4)	C6—C7	1.372 (7)
O1—C2	1.242 (5)	C6—H6	0.9300
O1W—H1A	0.8409	C7—C8	1.383 (8)
O1W—H1B	0.8387	C7—H7	0.9300
O2—C12	1.237 (5)	C8—C9	1.380 (9)
N1—C1	1.335 (5)	C8—H8	0.9300
N1—N2	1.363 (5)	C9—C10	1.372 (8)
N2—N3	1.299 (5)	C9—H9	0.9300
N3—N4	1.348 (5)	C10—H10A	0.9300
N4—C1	1.327 (5)	C12—C13	1.456 (6)
N5—C2	1.338 (5)	C13—C14	1.331 (6)
N5—C1	1.385 (5)	C13—H13	0.9300
N5—H5	0.8602	C14—C15	1.464 (6)
N6—C11	1.325 (5)	C14—H14	0.9300
N6—N7	1.347 (5)	C15—C16	1.390 (6)
N7—N8	1.307 (5)	C15—C20	1.392 (6)
N8—N9	1.343 (5)	C16—C17	1.388 (6)
N9—C11	1.328 (5)	C16—H16	0.9300
N10—C12	1.344 (5)	C17—C18	1.374 (7)
N10—C11	1.390 (5)	C17—H17	0.9300
N10—H10	0.8599	C18—C19	1.375 (7)
C2—C3	1.471 (6)	C18—H18	0.9300
C3—C4	1.327 (6)	C19—C20	1.379 (6)
C3—H3	0.9300	C19—H19	0.9300
C4—C5	1.473 (6)	C20—H20	0.9300
N6—Pb1—O1	88.68 (12)	C5—C6—H6	120.1
N6—Pb1—O2	68.15 (11)	C6—C7—C8	121.0 (5)
O1—Pb1—O2	71.83 (10)	C6—C7—H7	119.5
N6—Pb1—N1	75.32 (12)	C8—C7—H7	119.5
O1—Pb1—N1	67.90 (12)	C9—C8—C7	119.4 (5)
O2—Pb1—N1	125.26 (11)	C9—C8—H8	120.3
C2—O1—Pb1	136.3 (3)	C7—C8—H8	120.3
H1A—O1W—H1B	104.2	C10—C9—C8	119.9 (6)
C12—O2—Pb1	126.9 (3)	C10—C9—H9	120.1
C1—N1—N2	103.9 (3)	C8—C9—H9	120.1
C1—N1—Pb1	130.2 (3)	C9—C10—C5	120.9 (5)
N2—N1—Pb1	125.0 (2)	C9—C10—H10A	119.6
N3—N2—N1	109.3 (3)	C5—C10—H10A	119.6
N2—N3—N4	110.1 (3)	N6—C11—N9	111.8 (4)
C1—N4—N3	104.3 (3)	N6—C11—N10	125.5 (4)
C2—N5—C1	126.8 (4)	N9—C11—N10	122.6 (4)
C2—N5—H5	116.6	O2—C12—N10	122.5 (4)
C1—N5—H5	116.5	O2—C12—C13	123.1 (4)
C11—N6—N7	104.8 (3)	N10—C12—C13	114.4 (4)
C11—N6—Pb1	131.2 (3)	C14—C13—C12	121.9 (4)
N7—N6—Pb1	123.9 (3)	C14—C13—H13	119.1
N8—N7—N6	109.2 (3)	C12—C13—H13	119.1
N7—N8—N9	109.4 (3)	C13—C14—C15	126.2 (4)
C11—N9—N8	104.8 (3)	C13—C14—H14	116.9
C12—N10—C11	124.9 (4)	C15—C14—H14	116.9
C12—N10—H10	117.5	C16—C15—C20	118.6 (4)
C11—N10—H10	117.6	C16—C15—C14	121.4 (4)
N4—C1—N1	112.4 (4)	C20—C15—C14	119.9 (4)
N4—C1—N5	121.6 (4)	C17—C16—C15	120.7 (4)
N1—C1—N5	125.9 (4)	C17—C16—H16	119.7
O1—C2—N5	123.5 (4)	C15—C16—H16	119.7
O1—C2—C3	122.8 (4)	C18—C17—C16	119.6 (5)
N5—C2—C3	113.7 (4)	C18—C17—H17	120.2
C4—C3—C2	122.2 (4)	C16—C17—H17	120.2
C4—C3—H3	118.9	C17—C18—C19	120.5 (5)
C2—C3—H3	118.9	C17—C18—H18	119.8
C3—C4—C5	127.0 (4)	C19—C18—H18	119.8
C3—C4—H4	116.5	C18—C19—C20	120.1 (5)
C5—C4—H4	116.5	C18—C19—H19	119.9
C6—C5—C10	119.0 (4)	C20—C19—H19	119.9
C6—C5—C4	121.9 (4)	C19—C20—C15	120.4 (5)
C10—C5—C4	119.1 (4)	C19—C20—H20	119.8
C7—C6—C5	119.7 (5)	C15—C20—H20	119.8
C7—C6—H6	120.1
C1—N1—N2—N3	−0.3 (5)	C7—C8—C9—C10	1.1 (10)
Pb1—N1—N2—N3	169.8 (3)	C8—C9—C10—C5	0.3 (10)
N1—N2—N3—N4	0.2 (5)	C6—C5—C10—C9	−1.3 (8)
N2—N3—N4—C1	−0.1 (5)	C4—C5—C10—C9	178.7 (5)
C11—N6—N7—N8	−1.5 (5)	N7—N6—C11—N9	1.2 (5)
Pb1—N6—N7—N8	175.4 (3)	Pb1—N6—C11—N9	−175.3 (3)
N6—N7—N8—N9	1.3 (5)	N7—N6—C11—N10	176.3 (4)
N7—N8—N9—C11	−0.5 (5)	Pb1—N6—C11—N10	−0.3 (6)
N3—N4—C1—N1	−0.1 (5)	N8—N9—C11—N6	−0.5 (5)
N3—N4—C1—N5	179.0 (4)	N8—N9—C11—N10	−175.7 (4)
N2—N1—C1—N4	0.2 (5)	C12—N10—C11—N6	23.3 (7)
Pb1—N1—C1—N4	−169.1 (3)	C12—N10—C11—N9	−162.1 (4)
N2—N1—C1—N5	−178.9 (4)	Pb1—O2—C12—N10	−48.8 (6)
Pb1—N1—C1—N5	11.8 (6)	Pb1—O2—C12—C13	129.5 (4)
C2—N5—C1—N4	−171.3 (4)	C11—N10—C12—O2	3.1 (7)
C2—N5—C1—N1	7.7 (7)	C11—N10—C12—C13	−175.3 (4)
Pb1—O1—C2—N5	−32.7 (8)	O2—C12—C13—C14	−2.8 (7)
Pb1—O1—C2—C3	147.8 (4)	N10—C12—C13—C14	175.7 (4)
C1—N5—C2—O1	0.9 (7)	C12—C13—C14—C15	−174.6 (4)
C1—N5—C2—C3	−179.5 (4)	C13—C14—C15—C16	6.6 (7)
O1—C2—C3—C4	−2.5 (8)	C13—C14—C15—C20	−176.4 (5)
N5—C2—C3—C4	177.9 (5)	C20—C15—C16—C17	−0.3 (7)
C2—C3—C4—C5	−178.0 (4)	C14—C15—C16—C17	176.7 (4)
C3—C4—C5—C6	1.1 (8)	C15—C16—C17—C18	1.4 (8)
C3—C4—C5—C10	−178.8 (5)	C16—C17—C18—C19	−0.2 (8)
C10—C5—C6—C7	0.9 (8)	C17—C18—C19—C20	−2.3 (8)
C4—C5—C6—C7	−179.1 (5)	C18—C19—C20—C15	3.5 (8)
C5—C6—C7—C8	0.5 (9)	C16—C15—C20—C19	−2.2 (7)
C6—C7—C8—C9	−1.5 (10)	C14—C15—C20—C19	−179.2 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O2^i	0.84	2.09	2.845 (4)	150
O1W—H1B···N3^ii	0.84	2.13	2.948 (5)	165
N5—H5···N9^iii	0.86	2.01	2.863 (5)	172
N10—H10···N4^iv	0.86	2.15	3.004 (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, y−1/2, −z+1/2.

Hexakis[µ₂-5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ³N¹,O:N²]tricadmium(II) (complex3)

Crystal data

[Cd3(C10H8N5O)6]	F(000) = 3240
Mr = 1622.48	Dx = 1.667 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 20.035 (4) Å	Cell parameters from 24115 reflections
b = 13.401 (3) Å	θ = 3.0–27.5°
c = 25.119 (5) Å	µ = 1.06 mm^−1
β = 106.58 (3)°	T = 293 K
V = 6464 (3) Å^3	Block, colourless
Z = 4	0.32 × 0.20 × 0.14 mm

Data collection

Rigaku Saturn 724 CCD area-detector diffractometer	5710 reflections with I > 2σ(I)
ω scan	Rint = 0.036
Absorption correction: multi-scan (RAPID-AUTO; Rigaku, 1998)	θmax = 27.4°, θmin = 3.0°
Tmin = 0.785, Tmax = 1.000	h = −25→25
30855 measured reflections	k = −17→17
7371 independent reflections	l = −32→28

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.030	H-atom parameters constrained
wR(F^2) = 0.069	w = 1/[σ^2(Fo^2) + (0.0303P)^2 + 8.452P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.001
7371 reflections	Δρmax = 0.46 e Å^−3
448 parameters	Δρmin = −0.49 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.32331 (2)	0.04653 (2)	0.11769 (2)	0.02513 (6)
Cd2	0.5000	0.04790 (2)	0.2500	0.02397 (7)
O1	0.30389 (9)	0.01074 (18)	0.02601 (7)	0.0423 (5)
O2	0.21602 (10)	−0.01848 (18)	0.11471 (8)	0.0516 (6)
O3	0.25044 (10)	0.18485 (16)	0.08665 (7)	0.0416 (5)
N1	0.43279 (10)	0.04237 (17)	0.11001 (8)	0.0279 (5)
N2	0.49337 (10)	0.04619 (18)	0.15181 (8)	0.0319 (5)
N3	0.54591 (11)	0.0368 (2)	0.13139 (9)	0.0396 (6)
N4	0.52218 (11)	0.0259 (2)	0.07580 (8)	0.0382 (6)
N5	0.41062 (11)	0.02016 (19)	0.01060 (8)	0.0353 (6)
H5	0.4309	0.0219	−0.0150	0.042*
N6	0.34942 (10)	−0.06654 (17)	0.18920 (9)	0.0325 (5)
N7	0.41090 (11)	−0.07405 (18)	0.22982 (9)	0.0349 (5)
N8	0.40333 (11)	−0.1311 (2)	0.26955 (10)	0.0422 (6)
N9	0.33722 (11)	−0.1637 (2)	0.25707 (10)	0.0433 (6)
N10	0.23634 (11)	−0.1382 (2)	0.18205 (9)	0.0428 (6)
H10	0.2173	−0.1878	0.1938	0.051*
N11	0.35139 (10)	0.16433 (17)	0.18676 (8)	0.0306 (5)
N12	0.40762 (11)	0.16368 (18)	0.23261 (9)	0.0343 (5)
N13	0.39682 (12)	0.2223 (2)	0.27013 (10)	0.0451 (7)
N14	0.33312 (12)	0.2640 (2)	0.25057 (10)	0.0490 (7)
N15	0.24033 (11)	0.2491 (2)	0.16762 (9)	0.0413 (6)
H15	0.2135	0.2811	0.1830	0.050*
C1	0.45318 (12)	0.0293 (2)	0.06489 (10)	0.0287 (6)
C2	0.34075 (13)	0.0088 (2)	−0.00585 (10)	0.0337 (6)
C3	0.31250 (14)	−0.0083 (3)	−0.06584 (10)	0.0395 (7)
H3	0.3419	−0.0027	−0.0884	0.047*
C4	0.24678 (15)	−0.0313 (3)	−0.08847 (12)	0.0480 (8)
H4	0.2196	−0.0391	−0.0643	0.058*
C5	0.21162 (16)	−0.0460 (3)	−0.14760 (12)	0.0521 (9)
C6	0.2473 (2)	−0.0514 (3)	−0.18716 (12)	0.0579 (9)
H6	0.2956	−0.0465	−0.1766	0.069*
C7	0.2112 (3)	−0.0641 (3)	−0.24229 (14)	0.0775 (13)
H7	0.2356	−0.0680	−0.2686	0.093*
C8	0.1410 (3)	−0.0709 (4)	−0.25882 (18)	0.0989 (18)
H8	0.1174	−0.0792	−0.2962	0.119*
C9	0.1055 (3)	−0.0654 (6)	−0.2207 (2)	0.134 (3)
H9	0.0571	−0.0693	−0.2320	0.161*
C10	0.1404 (2)	−0.0541 (4)	−0.16458 (17)	0.0995 (19)
H10A	0.1155	−0.0520	−0.1386	0.119*
C11	0.30680 (13)	−0.1226 (2)	0.20791 (10)	0.0327 (6)
C12	0.19499 (14)	−0.0838 (2)	0.14043 (11)	0.0395 (7)
C13	0.12079 (14)	−0.1097 (3)	0.12880 (12)	0.0442 (8)
H13	0.1091	−0.1682	0.1440	0.053*
C14	0.07034 (14)	−0.0543 (2)	0.09807 (11)	0.0412 (7)
H14	0.0827	0.0053	0.0845	0.049*
C15	−0.00424 (13)	−0.0792 (2)	0.08338 (11)	0.0388 (7)
C16	−0.05153 (15)	−0.0213 (3)	0.04426 (12)	0.0421 (7)
H16	−0.0364	0.0367	0.0310	0.051*
C17	−0.12051 (14)	−0.0488 (3)	0.02497 (12)	0.0475 (8)
H17	−0.1513	−0.0105	−0.0021	0.057*
C18	−0.14382 (15)	−0.1319 (3)	0.04540 (13)	0.0542 (9)
H18	−0.1902	−0.1508	0.0319	0.065*
C19	−0.09868 (16)	−0.1877 (3)	0.08607 (15)	0.0579 (9)
H19	−0.1151	−0.2428	0.1011	0.069*
C20	−0.02900 (15)	−0.1622 (3)	0.10472 (14)	0.0539 (9)
H20A	0.0014	−0.2009	0.1317	0.065*
C21	0.30766 (13)	0.2266 (2)	0.19994 (10)	0.0344 (6)
C22	0.21434 (14)	0.2240 (2)	0.11323 (11)	0.0375 (6)
C23	0.14014 (16)	0.2432 (3)	0.08580 (13)	0.0480 (8)
H23	0.1270	0.2458	0.0472	0.058*
C24	0.09117 (16)	0.2568 (3)	0.10929 (13)	0.0491 (8)
H24	0.1048	0.2633	0.1478	0.059*
C25	0.01527 (16)	0.2632 (3)	0.08089 (14)	0.0498 (8)
C26	−0.01145 (18)	0.2617 (3)	0.02397 (15)	0.0599 (9)
H26	0.0186	0.2592	0.0018	0.072*
C27	−0.0833 (2)	0.2641 (3)	−0.00061 (18)	0.0744 (12)
H27	−0.1010	0.2634	−0.0391	0.089*
C28	−0.1274 (2)	0.2675 (3)	0.0318 (2)	0.0802 (14)
H28	−0.1753	0.2676	0.0155	0.096*
C29	−0.1011 (2)	0.2710 (4)	0.0886 (2)	0.0827 (14)
H29	−0.1311	0.2745	0.1107	0.099*
C30	−0.03011 (19)	0.2692 (3)	0.11265 (17)	0.0685 (11)
H30A	−0.0126	0.2720	0.1511	0.082*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.01687 (8)	0.03991 (11)	0.01992 (9)	−0.00059 (8)	0.00736 (6)	0.00007 (8)
Cd2	0.01238 (10)	0.03851 (15)	0.02092 (11)	0.000	0.00457 (8)	0.000
O1	0.0228 (9)	0.0813 (16)	0.0243 (9)	0.0002 (10)	0.0093 (7)	−0.0083 (10)
O2	0.0236 (10)	0.0824 (17)	0.0437 (11)	−0.0121 (10)	0.0014 (8)	0.0296 (11)
O3	0.0361 (11)	0.0537 (13)	0.0316 (10)	0.0120 (10)	0.0042 (8)	0.0016 (9)
N1	0.0197 (9)	0.0453 (13)	0.0202 (9)	0.0002 (9)	0.0081 (8)	−0.0034 (9)
N2	0.0194 (9)	0.0546 (15)	0.0233 (10)	−0.0006 (10)	0.0083 (8)	−0.0029 (10)
N3	0.0192 (10)	0.0774 (19)	0.0240 (10)	−0.0018 (11)	0.0088 (8)	−0.0045 (11)
N4	0.0206 (10)	0.0739 (19)	0.0223 (10)	−0.0009 (11)	0.0098 (8)	−0.0034 (11)
N5	0.0227 (10)	0.0656 (17)	0.0203 (10)	−0.0006 (10)	0.0105 (8)	−0.0035 (10)
N6	0.0175 (10)	0.0478 (15)	0.0296 (11)	−0.0050 (9)	0.0025 (8)	0.0083 (10)
N7	0.0172 (10)	0.0469 (14)	0.0365 (12)	−0.0042 (9)	0.0012 (9)	0.0097 (10)
N8	0.0230 (11)	0.0568 (16)	0.0421 (13)	−0.0077 (11)	0.0016 (10)	0.0180 (12)
N9	0.0227 (11)	0.0593 (17)	0.0416 (13)	−0.0118 (11)	−0.0011 (10)	0.0213 (12)
N10	0.0227 (11)	0.0569 (16)	0.0424 (13)	−0.0144 (11)	−0.0012 (10)	0.0212 (12)
N11	0.0219 (10)	0.0423 (14)	0.0268 (10)	0.0056 (9)	0.0053 (8)	−0.0047 (9)
N12	0.0200 (10)	0.0488 (15)	0.0312 (11)	0.0062 (10)	0.0026 (9)	−0.0085 (10)
N13	0.0265 (12)	0.0625 (17)	0.0398 (13)	0.0130 (11)	−0.0012 (10)	−0.0208 (12)
N14	0.0296 (12)	0.0654 (18)	0.0448 (14)	0.0172 (12)	−0.0011 (10)	−0.0262 (13)
N15	0.0236 (11)	0.0581 (16)	0.0374 (12)	0.0161 (11)	0.0010 (9)	−0.0091 (12)
C1	0.0211 (11)	0.0438 (16)	0.0229 (11)	0.0014 (11)	0.0090 (9)	−0.0014 (11)
C2	0.0229 (12)	0.0547 (18)	0.0247 (12)	0.0029 (12)	0.0086 (10)	−0.0015 (12)
C3	0.0269 (13)	0.070 (2)	0.0231 (13)	0.0039 (14)	0.0093 (10)	−0.0031 (13)
C4	0.0318 (15)	0.082 (3)	0.0297 (14)	0.0009 (15)	0.0083 (12)	−0.0058 (15)
C5	0.0372 (16)	0.082 (3)	0.0323 (15)	0.0000 (17)	0.0016 (12)	−0.0080 (16)
C6	0.062 (2)	0.078 (3)	0.0318 (15)	0.0036 (19)	0.0104 (15)	−0.0085 (16)
C7	0.116 (4)	0.082 (3)	0.0313 (17)	0.002 (3)	0.015 (2)	−0.0082 (18)
C8	0.109 (4)	0.125 (4)	0.037 (2)	−0.013 (3)	−0.020 (2)	−0.007 (2)
C9	0.061 (3)	0.240 (8)	0.072 (3)	−0.026 (4)	−0.029 (3)	−0.021 (4)
C10	0.043 (2)	0.196 (6)	0.051 (2)	−0.019 (3)	−0.0016 (18)	−0.019 (3)
C11	0.0200 (12)	0.0426 (16)	0.0321 (13)	−0.0047 (11)	0.0019 (10)	0.0091 (12)
C12	0.0237 (13)	0.0606 (19)	0.0309 (14)	−0.0125 (13)	0.0024 (11)	0.0092 (13)
C13	0.0235 (13)	0.067 (2)	0.0385 (15)	−0.0131 (13)	0.0027 (11)	0.0142 (15)
C14	0.0262 (13)	0.061 (2)	0.0349 (14)	−0.0119 (13)	0.0066 (11)	0.0084 (14)
C15	0.0211 (12)	0.0601 (19)	0.0321 (14)	−0.0047 (12)	0.0024 (10)	0.0070 (13)
C16	0.0332 (15)	0.057 (2)	0.0371 (15)	0.0027 (13)	0.0119 (12)	0.0107 (14)
C17	0.0216 (13)	0.076 (2)	0.0398 (15)	0.0063 (15)	0.0005 (11)	0.0103 (16)
C18	0.0237 (14)	0.083 (3)	0.0511 (18)	−0.0076 (16)	0.0033 (13)	−0.0004 (18)
C19	0.0340 (17)	0.069 (2)	0.070 (2)	−0.0152 (16)	0.0140 (16)	0.0181 (19)
C20	0.0272 (14)	0.073 (2)	0.0562 (19)	−0.0075 (15)	0.0043 (13)	0.0271 (18)
C21	0.0239 (13)	0.0459 (17)	0.0319 (13)	0.0094 (12)	0.0057 (10)	−0.0090 (12)
C22	0.0296 (14)	0.0408 (17)	0.0370 (14)	0.0076 (12)	0.0012 (11)	0.0022 (13)
C23	0.0362 (16)	0.060 (2)	0.0398 (16)	0.0165 (15)	−0.0018 (13)	−0.0014 (15)
C24	0.0373 (16)	0.059 (2)	0.0435 (17)	0.0059 (15)	0.0000 (13)	−0.0103 (15)
C25	0.0342 (16)	0.0477 (19)	0.061 (2)	0.0066 (14)	0.0043 (14)	−0.0122 (16)
C26	0.0448 (19)	0.064 (2)	0.063 (2)	0.0093 (17)	0.0017 (16)	−0.0093 (18)
C27	0.056 (2)	0.070 (3)	0.074 (3)	0.011 (2)	−0.017 (2)	−0.010 (2)
C28	0.0347 (19)	0.076 (3)	0.113 (4)	0.0036 (19)	−0.006 (2)	−0.023 (3)
C29	0.039 (2)	0.096 (3)	0.113 (4)	0.006 (2)	0.020 (2)	−0.028 (3)
C30	0.0434 (19)	0.085 (3)	0.071 (2)	0.002 (2)	0.0068 (18)	−0.023 (2)

Geometric parameters (Å, º)

Cd1—N1	2.257 (2)	C5—C10	1.371 (5)
Cd1—O1	2.2744 (18)	C5—C6	1.381 (5)
Cd1—N6	2.294 (2)	C6—C7	1.377 (5)
Cd1—N11	2.294 (2)	C6—H6	0.9300
Cd1—O2	2.3008 (19)	C7—C8	1.351 (7)
Cd1—O3	2.351 (2)	C7—H7	0.9300
Cd2—N12	2.358 (2)	C8—C9	1.349 (8)
Cd2—N12^i	2.359 (2)	C8—H8	0.9300
Cd2—N7^i	2.366 (2)	C9—C10	1.391 (6)
Cd2—N7	2.366 (2)	C9—H9	0.9300
Cd2—N2	2.432 (2)	C10—H10A	0.9300
Cd2—N2^i	2.432 (2)	C12—C13	1.472 (4)
O1—C2	1.234 (3)	C13—C14	1.313 (4)
O2—C12	1.232 (3)	C13—H13	0.9300
O3—C22	1.232 (3)	C14—C15	1.471 (4)
N1—C1	1.322 (3)	C14—H14	0.9300
N1—N2	1.360 (3)	C15—C20	1.386 (4)
N2—N3	1.302 (3)	C15—C16	1.391 (4)
N3—N4	1.349 (3)	C16—C17	1.378 (4)
N4—C1	1.331 (3)	C16—H16	0.9300
N5—C2	1.350 (3)	C17—C18	1.363 (5)
N5—C1	1.392 (3)	C17—H17	0.9300
N5—H5	0.8542	C18—C19	1.376 (5)
N6—C11	1.320 (3)	C18—H18	0.9300
N6—N7	1.361 (3)	C19—C20	1.383 (4)
N7—N8	1.300 (3)	C19—H19	0.9300
N8—N9	1.344 (3)	C20—H20A	0.9300
N9—C11	1.330 (3)	C22—C23	1.472 (4)
N10—C12	1.348 (3)	C23—C24	1.294 (4)
N10—C11	1.391 (3)	C23—H23	0.9300
N10—H10	0.8599	C24—C25	1.486 (4)
N11—C21	1.318 (3)	C24—H24	0.9300
N11—N12	1.362 (3)	C25—C30	1.372 (5)
N12—N13	1.291 (3)	C25—C26	1.377 (5)
N13—N14	1.351 (3)	C26—C27	1.395 (5)
N14—C21	1.326 (3)	C26—H26	0.9300
N15—C22	1.359 (3)	C27—C28	1.363 (6)
N15—C21	1.395 (3)	C27—H27	0.9300
N15—H15	0.8598	C28—C29	1.373 (6)
C2—C3	1.469 (3)	C28—H28	0.9300
C3—C4	1.314 (4)	C29—C30	1.377 (5)
C3—H3	0.9300	C29—H29	0.9300
C4—C5	1.464 (4)	C30—H30A	0.9300
C4—H4	0.9300
N1—Cd1—O1	78.34 (7)	C10—C5—C6	118.5 (3)
N1—Cd1—N6	92.33 (8)	C10—C5—C4	118.9 (3)
O1—Cd1—N6	126.05 (8)	C6—C5—C4	122.6 (3)
N1—Cd1—N11	92.70 (8)	C7—C6—C5	120.0 (4)
O1—Cd1—N11	147.69 (8)	C7—C6—H6	120.0
N6—Cd1—N11	84.86 (8)	C5—C6—H6	120.0
N1—Cd1—O2	155.46 (9)	C8—C7—C6	121.2 (4)
O1—Cd1—O2	89.94 (8)	C8—C7—H7	119.4
N6—Cd1—O2	77.14 (7)	C6—C7—H7	119.4
N11—Cd1—O2	108.08 (9)	C9—C8—C7	119.5 (4)
N1—Cd1—O3	121.20 (8)	C9—C8—H8	120.3
O1—Cd1—O3	85.40 (7)	C7—C8—H8	120.3
N6—Cd1—O3	139.64 (8)	C8—C9—C10	120.7 (5)
N11—Cd1—O3	72.74 (7)	C8—C9—H9	119.7
O2—Cd1—O3	78.56 (8)	C10—C9—H9	119.7
N12—Cd2—N12^i	97.73 (12)	C5—C10—C9	120.1 (4)
N12—Cd2—N7^i	176.68 (8)	C5—C10—H10A	119.9
N12^i—Cd2—N7^i	84.86 (8)	C9—C10—H10A	119.9
N12—Cd2—N7	84.86 (8)	N6—C11—N9	113.2 (2)
N12^i—Cd2—N7	176.68 (8)	N6—C11—N10	126.3 (2)
N7^i—Cd2—N7	92.62 (11)	N9—C11—N10	120.4 (2)
N12—Cd2—N2	90.32 (8)	O2—C12—N10	124.4 (2)
N12^i—Cd2—N2	90.40 (8)	O2—C12—C13	122.7 (3)
N7^i—Cd2—N2	91.74 (8)	N10—C12—C13	112.9 (2)
N7—Cd2—N2	87.51 (8)	C14—C13—C12	123.2 (3)
N12—Cd2—N2^i	90.40 (8)	C14—C13—H13	118.4
N12^i—Cd2—N2^i	90.32 (8)	C12—C13—H13	118.4
N7^i—Cd2—N2^i	87.51 (8)	C13—C14—C15	125.2 (3)
N7—Cd2—N2^i	91.74 (8)	C13—C14—H14	117.4
N2—Cd2—N2^i	178.92 (12)	C15—C14—H14	117.4
C2—O1—Cd1	134.39 (17)	C20—C15—C16	118.3 (3)
C12—O2—Cd1	135.10 (18)	C20—C15—C14	122.3 (3)
C22—O3—Cd1	124.10 (18)	C16—C15—C14	119.3 (3)
C1—N1—N2	103.94 (19)	C17—C16—C15	120.8 (3)
C1—N1—Cd1	128.49 (16)	C17—C16—H16	119.6
N2—N1—Cd1	127.43 (14)	C15—C16—H16	119.6
N3—N2—N1	109.63 (19)	C18—C17—C16	120.2 (3)
N3—N2—Cd2	125.73 (15)	C18—C17—H17	119.9
N1—N2—Cd2	124.17 (15)	C16—C17—H17	119.9
N2—N3—N4	109.4 (2)	C17—C18—C19	120.0 (3)
C1—N4—N3	104.4 (2)	C17—C18—H18	120.0
C2—N5—C1	127.0 (2)	C19—C18—H18	120.0
C2—N5—H5	116.6	C18—C19—C20	120.2 (3)
C1—N5—H5	116.4	C18—C19—H19	119.9
C11—N6—N7	103.3 (2)	C20—C19—H19	119.9
C11—N6—Cd1	128.94 (16)	C19—C20—C15	120.4 (3)
N7—N6—Cd1	126.26 (16)	C19—C20—H20A	119.8
N8—N7—N6	109.9 (2)	C15—C20—H20A	119.8
N8—N7—Cd2	119.21 (16)	N11—C21—N14	112.2 (2)
N6—N7—Cd2	125.16 (17)	N11—C21—N15	126.3 (2)
N7—N8—N9	109.6 (2)	N14—C21—N15	121.3 (2)
C11—N9—N8	104.0 (2)	O3—C22—N15	122.3 (2)
C12—N10—C11	126.8 (2)	O3—C22—C23	119.4 (3)
C12—N10—H10	116.6	N15—C22—C23	118.2 (3)
C11—N10—H10	116.6	C24—C23—C22	127.4 (3)
C21—N11—N12	103.9 (2)	C24—C23—H23	116.3
C21—N11—Cd1	126.03 (17)	C22—C23—H23	116.3
N12—N11—Cd1	126.89 (16)	C23—C24—C25	126.5 (3)
N13—N12—N11	110.0 (2)	C23—C24—H24	116.8
N13—N12—Cd2	123.43 (16)	C25—C24—H24	116.8
N11—N12—Cd2	125.23 (16)	C30—C25—C26	118.6 (3)
N12—N13—N14	108.9 (2)	C30—C25—C24	118.8 (3)
C21—N14—N13	104.9 (2)	C26—C25—C24	122.6 (3)
C22—N15—C21	124.1 (2)	C25—C26—C27	120.4 (4)
C22—N15—H15	117.8	C25—C26—H26	119.8
C21—N15—H15	118.1	C27—C26—H26	119.8
N1—C1—N4	112.6 (2)	C28—C27—C26	120.0 (4)
N1—C1—N5	126.8 (2)	C28—C27—H27	120.0
N4—C1—N5	120.6 (2)	C26—C27—H27	120.0
O1—C2—N5	124.0 (2)	C27—C28—C29	120.0 (4)
O1—C2—C3	122.8 (2)	C27—C28—H28	120.0
N5—C2—C3	113.2 (2)	C29—C28—H28	120.0
C4—C3—C2	121.7 (3)	C28—C29—C30	119.9 (4)
C4—C3—H3	119.1	C28—C29—H29	120.1
C2—C3—H3	119.1	C30—C29—H29	120.1
C3—C4—C5	127.1 (3)	C25—C30—C29	121.2 (4)
C3—C4—H4	116.4	C25—C30—H30A	119.4
C5—C4—H4	116.4	C29—C30—H30A	119.4
C1—N1—N2—N3	0.7 (3)	N7—N6—C11—N10	178.5 (3)
Cd1—N1—N2—N3	176.79 (19)	Cd1—N6—C11—N10	11.9 (4)
C1—N1—N2—Cd2	−171.86 (18)	N8—N9—C11—N6	−0.3 (4)
Cd1—N1—N2—Cd2	4.3 (3)	N8—N9—C11—N10	−178.5 (3)
N1—N2—N3—N4	−0.4 (3)	C12—N10—C11—N6	−15.7 (5)
Cd2—N2—N3—N4	172.00 (18)	C12—N10—C11—N9	162.3 (3)
N2—N3—N4—C1	−0.1 (3)	Cd1—O2—C12—N10	0.7 (5)
C11—N6—N7—N8	−0.2 (3)	Cd1—O2—C12—C13	−180.0 (2)
Cd1—N6—N7—N8	166.80 (19)	C11—N10—C12—O2	8.9 (5)
C11—N6—N7—Cd2	−153.0 (2)	C11—N10—C12—C13	−170.5 (3)
Cd1—N6—N7—Cd2	14.0 (3)	O2—C12—C13—C14	−13.1 (5)
N6—N7—N8—N9	0.1 (3)	N10—C12—C13—C14	166.3 (3)
Cd2—N7—N8—N9	154.7 (2)	C12—C13—C14—C15	177.3 (3)
N7—N8—N9—C11	0.1 (3)	C13—C14—C15—C20	5.1 (5)
C21—N11—N12—N13	0.1 (3)	C13—C14—C15—C16	−171.0 (3)
Cd1—N11—N12—N13	−160.6 (2)	C20—C15—C16—C17	−3.5 (5)
C21—N11—N12—Cd2	167.36 (19)	C14—C15—C16—C17	172.7 (3)
Cd1—N11—N12—Cd2	6.7 (3)	C15—C16—C17—C18	2.1 (5)
N11—N12—N13—N14	0.0 (3)	C16—C17—C18—C19	1.1 (5)
Cd2—N12—N13—N14	−167.6 (2)	C17—C18—C19—C20	−2.7 (6)
N12—N13—N14—C21	0.0 (4)	C18—C19—C20—C15	1.2 (6)
N2—N1—C1—N4	−0.7 (3)	C16—C15—C20—C19	1.9 (5)
Cd1—N1—C1—N4	−176.80 (19)	C14—C15—C20—C19	−174.2 (3)
N2—N1—C1—N5	179.8 (3)	N12—N11—C21—N14	−0.1 (3)
Cd1—N1—C1—N5	3.7 (4)	Cd1—N11—C21—N14	160.8 (2)
N3—N4—C1—N1	0.5 (3)	N12—N11—C21—N15	−176.4 (3)
N3—N4—C1—N5	−179.9 (3)	Cd1—N11—C21—N15	−15.6 (4)
C2—N5—C1—N1	−10.1 (5)	N13—N14—C21—N11	0.0 (4)
C2—N5—C1—N4	170.5 (3)	N13—N14—C21—N15	176.6 (3)
Cd1—O1—C2—N5	7.4 (5)	C22—N15—C21—N11	−12.7 (5)
Cd1—O1—C2—C3	−174.0 (2)	C22—N15—C21—N14	171.2 (3)
C1—N5—C2—O1	4.4 (5)	Cd1—O3—C22—N15	48.8 (4)
C1—N5—C2—C3	−174.4 (3)	Cd1—O3—C22—C23	−130.3 (2)
O1—C2—C3—C4	−6.1 (5)	C21—N15—C22—O3	−5.4 (5)
N5—C2—C3—C4	172.7 (3)	C21—N15—C22—C23	173.7 (3)
C2—C3—C4—C5	177.2 (3)	O3—C22—C23—C24	159.2 (4)
C3—C4—C5—C10	−169.7 (4)	N15—C22—C23—C24	−19.9 (5)
C3—C4—C5—C6	9.8 (6)	C22—C23—C24—C25	−171.6 (3)
C10—C5—C6—C7	0.4 (6)	C23—C24—C25—C30	174.3 (4)
C4—C5—C6—C7	−179.2 (4)	C23—C24—C25—C26	−4.6 (6)
C5—C6—C7—C8	0.4 (7)	C30—C25—C26—C27	−1.4 (6)
C6—C7—C8—C9	−0.2 (9)	C24—C25—C26—C27	177.6 (4)
C7—C8—C9—C10	−0.8 (10)	C25—C26—C27—C28	−0.2 (6)
C6—C5—C10—C9	−1.3 (8)	C26—C27—C28—C29	1.5 (7)
C4—C5—C10—C9	178.3 (5)	C27—C28—C29—C30	−1.1 (7)
C8—C9—C10—C5	1.5 (10)	C26—C25—C30—C29	1.7 (6)
N7—N6—C11—N9	0.3 (3)	C24—C25—C30—C29	−177.2 (4)
Cd1—N6—C11—N9	−166.2 (2)	C28—C29—C30—C25	−0.5 (7)

Symmetry code: (i) −x+1, y, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N5—H5···N4^ii	0.85	2.11	2.928 (3)	161
N10—H10···N14^iii	0.86	2.05	2.805 (3)	146
N15—H15···N9^iv	0.86	2.17	3.006 (3)	163

Symmetry codes: (ii) −x+1, −y, −z; (iii) −x+1/2, y−1/2, −z+1/2; (iv) −x+1/2, y+1/2, −z+1/2.