Bis[N-(3-amino-prop-yl)propane-1,3-di-amine-κN,N',N'']cadmium nitrate perchlorate.

The title complex, [Cd(C(6)H(17)N(3))(2)](ClO(4))(NO(3)), was synthesized by the reaction of Cd(NO(3))(2)·4H(2)O, bis-(3-amino-prop-yl)-amine and sodium perchlorate in methanol. The asymmetric unit of the title complex consists of one Cd(2+) cation, two tridentate bis-(3-amino-prop-yl)amine ligands, one nitrate anion and one perchlorate anion. The Cd(2+) cation is coordinated by six N atoms of the bis-(3-amino-prop-yl)amine ligands in a slightly distorted octa-hedral coordination geometry. In the crystal, mol-ecules are held together by an intricate network of N-H⋯O inter-actions. One of the two amine ligands was found to be disordered over two sets of sites, with a ratio of 0.802 (3):0.198 (3), similarly to the nitrate anion, with a ratio of 0.762 (10):0.238 (10).

Related literature

For background about the usage of this ligand for complexation, see: Boeckmann & Näther (2011a ▶,b ▶); Choi et al. (1995 ▶); Pajunen et al. (1996 ▶); Maji et al. (2003 ▶). For the extinction correction, see: Becker & Coppens (1974 ▶).

Experimental

Crystal data

[Cd(C6H17N3)2](NO3)(ClO4)

M = 536.3

Monoclinic,

a = 12.6030 (5) Å

b = 11.9403 (5) Å

c = 14.1977 (5) Å

β = 97.717 (3)°

V = 2117.17 (14) Å3

Z = 4

Cu Kα radiation

μ = 9.86 mm−1

T = 120 K

0.35 × 0.30 × 0.21 mm

Data collection

Oxford Diffraction CCD diffractometer

Absorption correction: analytical (Clark & Reid, 1995 ▶) T min = 0.103, T max = 0.286

53531 measured reflections

3778 independent reflections

3680 reflections with I > 3σ(I)

R int = 0.038

Refinement

R[F 2 > 3σ(F 2)] = 0.022

wR(F 2) = 0.068

S = 1.50

3778 reflections

298 parameters

14 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.28 e Å−3

Δρmin = −0.43 e Å−3

Data collection: CrysAlis PRO (Agilent, 2011 ▶); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007 ▶); program(s) used to refine structure: JANA2006 (Petříček et al., 2006 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶) and Mercury (Macrae et al., 2008 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812004400/wm2586sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812004400/wm2586Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cd(C6H17N3)2](NO3)(ClO4)	F(000) = 1104
Mr = 536.3	Dx = 1.682 Mg m−3
Monoclinic, P21/c	Melting point: 210 K
Hall symbol: -P 2ycb	Cu Kα radiation, λ = 1.5418 Å
a = 12.6030 (5) Å	Cell parameters from 35544 reflections
b = 11.9403 (5) Å	θ = 3.1–67.0°
c = 14.1977 (5) Å	µ = 9.86 mm−1
β = 97.717 (3)°	T = 120 K
V = 2117.17 (14) Å3	Parallelpiped, colourless
Z = 4	0.35 × 0.30 × 0.21 mm

Oxford Diffraction CCD diffractometer	3778 independent reflections
Radiation source: X-ray tube	3680 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.038
Detector resolution: 10.3784 pixels mm-1	θmax = 67.1°, θmin = 3.5°
ω scans	h = −15→15
Absorption correction: analytical (Clark & Reid, 1995)	k = −14→14
Tmin = 0.103, Tmax = 0.286	l = −16→16
53531 measured reflections

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.022	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.068	Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
S = 1.50	(Δ/σ)max = 0.039
3778 reflections	Δρmax = 0.28 e Å−3
298 parameters	Δρmin = −0.43 e Å−3
14 restraints	Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
232 constraints	Extinction coefficient: 2810 (150)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.277764 (9)	0.929182 (10)	0.204521 (8)	0.01647 (7)
Cl1	0.10390 (3)	0.32823 (4)	0.20236 (3)	0.02461 (14)
O1	0.02248 (12)	0.24458 (15)	0.18695 (12)	0.0392 (5)
O2	0.07450 (15)	0.41160 (16)	0.26595 (13)	0.0443 (6)
N1	0.43298 (12)	0.82683 (14)	0.18776 (11)	0.0207 (4)
N2	0.38913 (12)	0.98590 (13)	0.35687 (11)	0.0193 (4)
N3	0.32575 (14)	1.09505 (16)	0.13282 (12)	0.0251 (5)
O3	0.20171 (12)	0.27577 (14)	0.24324 (13)	0.0402 (5)
N4	0.14304 (12)	1.01825 (14)	0.27775 (12)	0.0229 (5)
N5	0.20751 (13)	0.75584 (14)	0.25474 (12)	0.0241 (5)
C1	0.34052 (17)	1.08536 (17)	0.39575 (15)	0.0253 (6)
O6	0.11755 (18)	0.3793 (2)	0.11419 (15)	0.0598 (8)
N7	0.18359 (18)	0.87035 (19)	0.05226 (15)	0.0232 (6)	0.802 (3)
C2	0.53983 (15)	0.87914 (18)	0.21111 (14)	0.0240 (6)
C3	0.56460 (16)	0.91132 (18)	0.31510 (15)	0.0260 (6)
C4	0.23878 (19)	1.06025 (18)	0.43935 (16)	0.0304 (7)
C5	0.15261 (18)	0.9619 (2)	−0.01547 (15)	0.0333 (7)	1.000 (3)
C6	0.50246 (14)	1.01040 (17)	0.34683 (13)	0.0232 (5)
C7	0.26605 (18)	1.1318 (2)	0.04151 (15)	0.0344 (7)	1.000 (3)
C8	0.0878 (2)	0.8049 (2)	0.06677 (17)	0.0288 (8)	0.802 (3)
C9	0.11010 (18)	0.68513 (19)	0.10329 (16)	0.0346 (7)	1.000 (3)
C10	0.2447 (2)	1.0412 (3)	−0.03105 (19)	0.0317 (8)	0.802 (3)
C11	0.20439 (18)	0.66885 (18)	0.17965 (17)	0.0358 (7)
C12	0.15661 (15)	0.98729 (18)	0.37967 (14)	0.0261 (6)
C8'	0.1370 (8)	0.7727 (5)	0.0329 (4)	0.0288 (8)	0.198 (3)
N7'	0.1439 (8)	0.8897 (5)	0.0681 (3)	0.0232 (6)	0.198 (3)
C10'	0.1547 (2)	1.0843 (3)	0.0133 (7)	0.0317 (8)	0.198 (3)
H1c1	0.32537	1.140614	0.346667	0.0304*
H2c1	0.392061	1.120513	0.442423	0.0304*
H1c2	0.544128	0.944375	0.172279	0.0289*
H2c2	0.593786	0.82863	0.194848	0.0289*
H1c3	0.554441	0.847495	0.354031	0.0312*
H2c3	0.639995	0.925011	0.330538	0.0312*
H1c4	0.257482	1.026754	0.500806	0.0365*
H2c4	0.205839	1.129304	0.454383	0.0365*
H1c6	0.538386	1.038912	0.405874	0.0279*
H2c6	0.505454	1.071432	0.303248	0.0279*
H1c11	0.200311	0.596067	0.207665	0.0429*
H2c11	0.269576	0.671419	0.151642	0.0429*
H1c12	0.177775	0.910171	0.386587	0.0313*
H2c12	0.088988	0.993087	0.403398	0.0313*
H1n1	0.4272 (18)	0.7680 (12)	0.2228 (14)	0.0248*
H2n1	0.4284 (19)	0.8001 (19)	0.1304 (7)	0.0248*
H1n2	0.393 (2)	0.9325 (14)	0.3989 (13)	0.0232*
H1n3	0.319 (2)	1.1494 (14)	0.1725 (14)	0.0301*
H2n3	0.3936 (5)	1.092 (2)	0.1270 (19)	0.0301*
H1n5	0.2532 (15)	0.735 (2)	0.3028 (11)	0.0289*
H2n5	0.1433 (8)	0.762 (2)	0.2701 (17)	0.0289*
H1n7	0.229198	0.82966	0.026483	0.0278*	0.802 (3)
H1n7'	0.085949	0.904103	0.09297	0.0278*	0.198 (3)
H1n4	0.144 (2)	1.0907 (3)	0.2717 (19)	0.0275*
H2n4	0.0813 (10)	0.992 (2)	0.2525 (16)	0.0275*
H1c5	0.095396	1.004302	0.005448	0.0399*	0.802 (3)
H2c5	0.121722	0.931059	−0.075357	0.0399*	0.802 (3)
H1c8	0.048027	0.844456	0.10935	0.0346*	0.802 (3)
H2c8	0.039193	0.802801	0.008623	0.0346*	0.802 (3)
H1c10	0.308815	0.998445	−0.033304	0.0381*	0.802 (3)
H2c10	0.230607	1.073881	−0.093236	0.0381*	0.802 (3)
H1c8'	0.086071	0.768553	−0.023731	0.0346*	0.198 (3)
H2c8'	0.202668	0.752831	0.009863	0.0346*	0.198 (3)
H1c10'	0.11768	1.128123	−0.037477	0.0381*	0.198 (3)
H2c10'	0.113114	1.094335	0.064625	0.0381*	0.198 (3)
H1c5'	0.092521	0.948654	−0.063287	0.0399*	0.198 (3)
H2c5'	0.217125	0.94398	−0.041301	0.0399*	0.198 (3)
H1c9	0.046796	0.655002	0.124538	0.0415*	0.802 (3)
H2c9	0.117273	0.636468	0.050693	0.0415*	0.802 (3)
H1c7	0.304021	1.191874	0.015936	0.0413*	0.802 (3)
H2c7	0.199552	1.165233	0.05257	0.0413*	0.802 (3)
H1c7'	0.308636	1.118778	−0.008627	0.0413*	0.198 (3)
H2c7'	0.262893	1.21214	0.03986	0.0413*	0.198 (3)
H1c9'	0.049114	0.709287	0.131819	0.0415*	0.198 (3)
H2c9'	0.09353	0.615533	0.070763	0.0415*	0.198 (3)
O4a	0.6475 (3)	0.2430 (2)	0.5421 (3)	0.0291 (8)	0.762 (10)
O5a	0.5820 (6)	0.3444 (5)	0.6479 (4)	0.0268 (9)	0.762 (10)
N6a	0.5753 (4)	0.3067 (4)	0.5645 (4)	0.0251 (6)	0.762 (10)
O7a	0.4980 (5)	0.3311 (7)	0.5053 (4)	0.0549 (13)	0.762 (10)
O4b	0.6175 (9)	0.2377 (9)	0.5309 (6)	0.0291 (8)	0.238 (10)
O5b	0.5721 (10)	0.3276 (10)	0.6526 (7)	0.0268 (9)	0.238 (10)
N6b	0.5711 (10)	0.3192 (9)	0.5641 (6)	0.0251 (6)	0.238 (10)
O7b	0.5243 (10)	0.3897 (11)	0.5103 (7)	0.0549 (13)	0.238 (10)

	U11	U22	U33	U12	U13	U23
Cd1	0.01634 (11)	0.01748 (12)	0.01549 (11)	−0.00038 (4)	0.00177 (6)	−0.00021 (4)
Cl1	0.0209 (2)	0.0243 (2)	0.0291 (2)	0.00155 (16)	0.00491 (17)	0.00203 (17)
O1	0.0245 (7)	0.0393 (9)	0.0532 (9)	−0.0073 (7)	0.0026 (6)	−0.0014 (7)
O2	0.0418 (10)	0.0455 (10)	0.0421 (10)	0.0168 (8)	−0.0069 (8)	−0.0160 (8)
N1	0.0221 (7)	0.0211 (8)	0.0190 (7)	0.0014 (6)	0.0038 (6)	−0.0003 (6)
N2	0.0201 (7)	0.0201 (8)	0.0175 (7)	−0.0022 (6)	0.0016 (6)	−0.0002 (6)
N3	0.0259 (8)	0.0252 (8)	0.0242 (8)	−0.0017 (7)	0.0035 (7)	0.0045 (7)
O3	0.0219 (7)	0.0335 (9)	0.0625 (11)	0.0065 (6)	−0.0042 (7)	−0.0024 (7)
N4	0.0210 (8)	0.0213 (9)	0.0267 (8)	0.0011 (6)	0.0044 (6)	0.0017 (6)
N5	0.0228 (8)	0.0212 (8)	0.0282 (9)	−0.0014 (7)	0.0033 (6)	0.0021 (7)
C1	0.0254 (10)	0.0253 (10)	0.0254 (10)	−0.0025 (8)	0.0039 (8)	−0.0072 (8)
O6	0.0699 (13)	0.0626 (14)	0.0530 (12)	0.0087 (11)	0.0303 (10)	0.0269 (10)
N7	0.0203 (12)	0.0291 (11)	0.0196 (10)	0.0044 (9)	0.0009 (8)	−0.0033 (8)
C2	0.0190 (9)	0.0269 (11)	0.0271 (10)	0.0024 (7)	0.0065 (7)	−0.0008 (8)
C3	0.0176 (9)	0.0322 (11)	0.0275 (10)	−0.0008 (8)	0.0003 (8)	0.0012 (8)
C4	0.0353 (12)	0.0335 (12)	0.0244 (11)	−0.0012 (9)	0.0111 (9)	−0.0093 (8)
C5	0.0326 (11)	0.0419 (12)	0.0222 (10)	0.0013 (10)	−0.0080 (8)	0.0036 (9)
C6	0.0202 (9)	0.0266 (10)	0.0224 (9)	−0.0049 (7)	0.0007 (7)	−0.0028 (7)
C7	0.0367 (11)	0.0316 (12)	0.0332 (11)	0.0004 (9)	−0.0017 (9)	0.0122 (9)
C8	0.0246 (12)	0.0373 (15)	0.0238 (12)	−0.0072 (11)	0.0004 (9)	−0.0080 (10)
C9	0.0346 (11)	0.0315 (12)	0.0380 (12)	−0.0100 (9)	0.0062 (9)	−0.0125 (9)
C10	0.0343 (14)	0.0395 (15)	0.0208 (12)	0.0030 (12)	0.0012 (10)	0.0070 (11)
C11	0.0375 (12)	0.0192 (10)	0.0499 (13)	−0.0019 (9)	0.0035 (10)	−0.0067 (9)
C12	0.0253 (9)	0.0280 (11)	0.0268 (10)	−0.0007 (8)	0.0105 (7)	−0.0003 (8)
C8'	0.0246 (12)	0.0373 (15)	0.0238 (12)	−0.0072 (11)	0.0004 (9)	−0.0080 (10)
N7'	0.0203 (12)	0.0291 (11)	0.0196 (10)	0.0044 (9)	0.0009 (8)	−0.0033 (8)
C10'	0.0343 (14)	0.0395 (15)	0.0208 (12)	0.0030 (12)	0.0012 (10)	0.0070 (11)
O4a	0.0291 (17)	0.0285 (10)	0.0324 (12)	0.0014 (12)	0.0137 (14)	0.0031 (9)
O5a	0.0384 (14)	0.024 (2)	0.0182 (8)	0.0011 (16)	0.0057 (8)	0.0039 (8)
N6a	0.0225 (9)	0.0340 (13)	0.0196 (8)	−0.0005 (9)	0.0058 (7)	0.0031 (8)
O7a	0.0333 (12)	0.107 (4)	0.0236 (9)	0.0220 (19)	0.0004 (8)	0.0030 (16)
O4b	0.0258 (18)	0.0284 (13)	0.0355 (12)	−0.0011 (11)	0.0127 (13)	−0.0027 (9)
O5b	0.0351 (17)	0.025 (2)	0.0221 (9)	−0.0064 (13)	0.0092 (9)	0.0025 (9)
N6b	0.0223 (10)	0.0307 (12)	0.0237 (9)	0.0025 (8)	0.0083 (7)	0.0051 (7)
O7b	0.0629 (19)	0.070 (3)	0.0359 (14)	0.0389 (19)	0.0218 (12)	0.0258 (17)

Cd1—N1	2.3456 (16)	C5—N7'	1.483 (6)
Cd1—N2	2.5084 (14)	C5—C10'	1.517 (5)
Cd1—N3	2.3430 (19)	C5—H1c5	0.96
Cd1—N4	2.3598 (17)	C5—H2c5	0.96
Cd1—N5	2.3970 (17)	C5—H1c5'	0.96
Cd1—N7	2.426 (2)	C5—H2c5'	0.96
Cl1—O1	1.4276 (17)	C6—H1c6	0.96
Cl1—O2	1.426 (2)	C6—H2c6	0.96
Cl1—O3	1.4341 (15)	C7—C10	1.494 (4)
Cl1—O6	1.423 (2)	C7—C10'	1.517 (4)
N1—C2	1.481 (2)	C7—H1c7	0.96
N1—H1n1	0.870 (17)	C7—H2c7	0.96
N1—H2n1	0.870 (12)	C7—H1c7'	0.96
N2—C1	1.477 (3)	C7—H2c7'	0.96
N2—C6	1.483 (2)	C8—C9	1.534 (4)
N2—H1n2	0.870 (17)	C8—H1c8	0.96
N3—C7	1.476 (3)	C8—H2c8	0.96
N3—H1n3	0.870 (19)	C9—C11	1.510 (3)
N3—H2n3	0.870 (9)	C9—C8'	1.516 (7)
N4—C12	1.481 (3)	C9—H1c9	0.96
N4—H1n4	0.870 (5)	C9—H2c9	0.96
N4—H2n4	0.870 (15)	C9—H1c9'	0.96
N5—C11	1.485 (3)	C9—H2c9'	0.96
N5—H1n5	0.870 (17)	C10—H1c10	0.96
N5—H2n5	0.870 (14)	C10—H2c10	0.96
C1—C4	1.527 (3)	C11—H1c11	0.96
C1—H1c1	0.96	C11—H2c11	0.96
C1—H2c1	0.96	C12—H1c12	0.96
N7—C5	1.474 (3)	C12—H2c12	0.96
N7—C8	1.476 (4)	C8'—N7'	1.482 (9)
N7—H1n7	0.87	C8'—H1c8'	0.96
C2—C3	1.517 (3)	C8'—H2c8'	0.96
C2—H1c2	0.96	N7'—H1n7'	0.87
C2—H2c2	0.96	C10'—H1c10'	0.96
C3—C6	1.520 (3)	C10'—H2c10'	0.96
C3—H1c3	0.96	O4a—N6a	1.259 (6)
C3—H2c3	0.96	O5a—N6a	1.259 (7)
C4—C12	1.521 (3)	N6a—O7a	1.233 (8)
C4—H1c4	0.96	O4b—N6b	1.259 (15)
C4—H2c4	0.96	O5b—N6b	1.259 (13)
C5—C10	1.536 (4)	N6b—O7b	1.233 (15)
N1—Cd1—N2	81.40 (5)	C10'—C5—H1c5'	109.4712
N1—Cd1—N3	97.40 (6)	C10'—C5—H2c5'	109.4707
N1—Cd1—N4	159.83 (5)	H1c5—C5—H2c5	104.1342
N1—Cd1—N5	85.80 (6)	H1c5'—C5—H2c5'	108.7286
N1—Cd1—N7	94.22 (7)	N2—C6—C3	114.58 (16)
N2—Cd1—N3	89.96 (5)	N2—C6—H1c6	109.4713
N2—Cd1—N4	81.42 (5)	N2—C6—H2c6	109.4717
N2—Cd1—N5	99.37 (5)	C3—C6—H1c6	109.4713
N2—Cd1—N7	175.31 (7)	C3—C6—H2c6	109.4711
N3—Cd1—N4	93.06 (6)	H1c6—C6—H2c6	103.8245
N3—Cd1—N5	170.51 (5)	N3—C7—C10	114.4 (2)
N3—Cd1—N7	88.95 (7)	N3—C7—C10'	117.7 (4)
N4—Cd1—N5	86.66 (6)	N3—C7—H1c7	109.4717
N4—Cd1—N7	103.19 (7)	N3—C7—H2c7	109.4714
N5—Cd1—N7	81.89 (7)	N3—C7—H1c7'	109.4709
O1—Cl1—O2	110.06 (11)	N3—C7—H2c7'	109.4713
O1—Cl1—O3	108.51 (10)	C10—C7—H1c7	109.4709
O1—Cl1—O6	109.52 (12)	C10—C7—H2c7	109.471
O2—Cl1—O3	109.33 (10)	C10'—C7—H1c7'	109.4708
O2—Cl1—O6	109.28 (13)	C10'—C7—H2c7'	109.4719
O3—Cl1—O6	110.13 (12)	H1c7—C7—H2c7	104.0001
Cd1—N1—C2	120.21 (12)	H1c7'—C7—H2c7'	99.7563
Cd1—N1—H1n1	103.1 (15)	N7—C8—C9	115.1 (2)
Cd1—N1—H2n1	109.6 (15)	N7—C8—H1c8	109.4705
C2—N1—H1n1	110.9 (14)	N7—C8—H2c8	109.4704
C2—N1—H2n1	108.0 (15)	C9—C8—H1c8	109.472
H1n1—N1—H2n1	103.9 (19)	C9—C8—H2c8	109.4716
C1—N2—C6	109.29 (15)	H1c8—C8—H2c8	103.1391
C1—N2—H1n2	108.8 (14)	C8—C9—C11	116.97 (19)
C6—N2—H1n2	103.9 (18)	C8—C9—H1c9	109.4708
Cd1—N3—C7	120.15 (13)	C8—C9—H2c9	109.4714
Cd1—N3—H1n3	107.3 (13)	C11—C9—C8'	109.8 (4)
Cd1—N3—H2n3	109.0 (18)	C11—C9—H1c9	109.4713
C7—N3—H1n3	105.4 (13)	C11—C9—H2c9	109.4715
C7—N3—H2n3	108.6 (18)	C11—C9—H1c9'	109.4714
H1n3—N3—H2n3	105 (2)	C11—C9—H2c9'	109.4713
Cd1—N4—C12	108.81 (11)	C8'—C9—H1c9'	109.4716
Cd1—N4—H1n4	112.8 (18)	C8'—C9—H2c9'	109.4711
Cd1—N4—H2n4	108.3 (14)	H1c9—C9—H2c9	100.7569
C12—N4—H1n4	110.1 (17)	H1c9'—C9—H2c9'	109.1632
C12—N4—H2n4	107.0 (15)	C5—C10—C7	114.6 (2)
H1n4—N4—H2n4	110 (2)	C5—C10—H1c10	109.4713
C11—N5—H1n5	108.0 (15)	C5—C10—H2c10	109.4714
C11—N5—H2n5	107.8 (16)	C7—C10—H1c10	109.4714
H1n5—N5—H2n5	112 (2)	C7—C10—H2c10	109.4708
N2—C1—C4	114.00 (17)	H1c10—C10—H2c10	103.7599
N2—C1—H1c1	109.4715	N5—C11—C9	111.58 (18)
N2—C1—H2c1	109.4717	N5—C11—H1c11	109.4716
C4—C1—H1c1	109.4711	N5—C11—H2c11	109.4713
C4—C1—H2c1	109.4708	C9—C11—H1c11	109.4709
H1c1—C1—H2c1	104.5246	C9—C11—H2c11	109.4714
C5—N7—C8	109.52 (19)	H1c11—C11—H2c11	107.2787
C5—N7—H1n7	105.7778	N4—C12—C4	112.45 (17)
C8—N7—H1n7	111.2224	N4—C12—H1c12	109.4711
N1—C2—C3	112.75 (17)	N4—C12—H2c12	109.4712
N1—C2—H1c2	109.4715	C4—C12—H1c12	109.4712
N1—C2—H2c2	109.4715	C4—C12—H2c12	109.4713
C3—C2—H1c2	109.4715	H1c12—C12—H2c12	106.3151
C3—C2—H2c2	109.471	C9—C8'—N7'	115.9 (5)
H1c2—C2—H2c2	105.9748	C9—C8'—H1c8'	109.4709
C2—C3—C6	116.02 (16)	C9—C8'—H2c8'	109.4711
C2—C3—H1c3	109.4715	N7'—C8'—H1c8'	109.4716
C2—C3—H2c3	109.4709	N7'—C8'—H2c8'	109.4716
C6—C3—H1c3	109.4716	H1c8'—C8'—H2c8'	102.2362
C6—C3—H2c3	109.4707	C5—N7'—C8'	106.6 (4)
H1c3—C3—H2c3	102.0223	C5—N7'—H1n7'	111.4805
C1—C4—C12	115.64 (18)	C8'—N7'—H1n7'	108.0034
C1—C4—H1c4	109.4709	C5—C10'—C7	114.4 (2)
C1—C4—H2c4	109.4712	C5—C10'—H1c10'	109.4716
C12—C4—H1c4	109.4715	C5—C10'—H2c10'	109.4715
C12—C4—H2c4	109.4715	C7—C10'—H1c10'	109.4715
H1c4—C4—H2c4	102.5005	C7—C10'—H2c10'	109.4708
N7—C5—C10	114.33 (19)	H1c10'—C10'—H2c10'	104.0234
N7—C5—H1c5	109.471	O4a—N6a—O5a	119.5 (5)
N7—C5—H2c5	109.4715	O4a—N6a—O7a	120.2 (5)
C10—C5—H1c5	109.4711	O5a—N6a—O7a	120.3 (6)
C10—C5—H2c5	109.4712	O4b—N6b—O5b	119.5 (10)
N7'—C5—C10'	110.2 (5)	O4b—N6b—O7b	120.2 (10)
N7'—C5—H1c5'	109.4712	O5b—N6b—O7b	120.3 (12)
N7'—C5—H2c5'	109.4718

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1n1···O5ai	0.870 (17)	2.289 (19)	3.127 (6)	161.7 (16)
N1—H1n1···O5bi	0.870 (17)	2.10 (2)	2.929 (10)	158.1 (16)
N1—H2n1···O7aii	0.870 (12)	2.278 (17)	2.986 (7)	139 (2)
N1—H2n1···O4bii	0.870 (12)	2.403 (14)	3.262 (9)	170 (2)
N1—H2n1···O7bii	0.870 (12)	2.410 (19)	3.027 (11)	128.4 (19)
N2—H1n2···O4ai	0.870 (17)	2.339 (18)	3.149 (4)	155.0 (18)
N2—H1n2···O4bi	0.870 (17)	2.28 (2)	3.116 (10)	162.4 (16)
N3—H1n3···O3iii	0.870 (19)	2.43 (2)	3.196 (3)	148 (2)
N3—H2n3···O5aiv	0.870 (9)	2.472 (13)	3.289 (8)	157 (2)
N3—H2n3···O7aiv	0.870 (9)	2.48 (2)	3.134 (7)	132 (2)
N3—H2n3···O5biv	0.870 (9)	2.426 (18)	3.215 (13)	151 (2)
N3—H2n3···O7biv	0.870 (9)	2.50 (2)	3.239 (13)	144 (2)
N5—H1n5···O4ai	0.870 (17)	2.396 (16)	3.200 (4)	154 (2)
N5—H1n5···O5ai	0.870 (17)	2.30 (2)	3.065 (7)	146.5 (16)
N5—H1n5···O5bi	0.870 (17)	2.33 (2)	3.076 (12)	144.0 (16)
N5—H2n5···O1v	0.870 (14)	2.263 (14)	3.122 (2)	169 (2)
N7—H1n7···O4aii	0.87	2.20	3.067 (4)	174.11
N7—H1n7···O4bii	0.87	2.45	3.313 (11)	169.55
N4—H1n4···O3iii	0.870 (5)	2.379 (11)	3.215 (2)	161 (2)
N4—H2n4···O2v	0.870 (15)	2.170 (15)	3.011 (2)	163 (2)
C10—H1c10···O7bii	0.96	2.46	3.407 (13)	170.52
C8′—H2c8′···O4aii	0.96	2.12	3.069 (11)	168.87
C8′—H2c8′···O4bii	0.96	2.42	3.364 (15)	168.03
C7—H1c7···O7aiv	0.96	2.48	3.067 (7)	119.01
C7—H1c7′···O7aiv	0.96	2.44	3.067 (7)	122.52

Table 1

Selected bond lengths (Å)

Cd1—N1	2.3456 (16)
Cd1—N2	2.5084 (14)
Cd1—N3	2.3430 (19)
Cd1—N4	2.3598 (17)
Cd1—N5	2.3970 (17)
Cd1—N7	2.426 (2)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1n1⋯O5ai	0.870 (17)	2.289 (19)	3.127 (6)	161.7 (16)
N1—H1n1⋯O5bi	0.870 (17)	2.10 (2)	2.929 (10)	158.1 (16)
N1—H2n1⋯O7aii	0.870 (12)	2.278 (17)	2.986 (7)	139 (2)
N1—H2n1⋯O4bii	0.870 (12)	2.403 (14)	3.262 (9)	170 (2)
N1—H2n1⋯O7bii	0.870 (12)	2.410 (19)	3.027 (11)	128.4 (19)
N2—H1n2⋯O4ai	0.870 (17)	2.339 (18)	3.149 (4)	155.0 (18)
N2—H1n2⋯O4bi	0.870 (17)	2.28 (2)	3.116 (10)	162.4 (16)
N3—H1n3⋯O3iii	0.870 (19)	2.43 (2)	3.196 (3)	148 (2)
N3—H2n3⋯O5aiv	0.870 (9)	2.472 (13)	3.289 (8)	157 (2)
N3—H2n3⋯O7aiv	0.870 (9)	2.48 (2)	3.134 (7)	132 (2)
N3—H2n3⋯O5biv	0.870 (9)	2.426 (18)	3.215 (13)	151 (2)
N3—H2n3⋯O7biv	0.870 (9)	2.50 (2)	3.239 (13)	144 (2)
N5—H1n5⋯O4ai	0.870 (17)	2.396 (16)	3.200 (4)	154 (2)
N5—H1n5⋯O5ai	0.870 (17)	2.30 (2)	3.065 (7)	146.5 (16)
N5—H1n5⋯O5bi	0.870 (17)	2.33 (2)	3.076 (12)	144.0 (16)
N5—H2n5⋯O1v	0.870 (14)	2.263 (14)	3.122 (2)	169 (2)
N7—H1n7⋯O4aii	0.87	2.20	3.067 (4)	174.11
N7—H1n7⋯O4bii	0.87	2.45	3.313 (11)	169.55
N4—H1n4⋯O3iii	0.870 (5)	2.379 (11)	3.215 (2)	161 (2)
N4—H2n4⋯O2v	0.870 (15)	2.170 (15)	3.011 (2)	163 (2)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) .