catena-Poly[[(2-amino-1,3-benzothia-zole-6-carboxyl-ato-κ(2)O,O')(2,2'-bipyridyl-κ(2)N,N')cadmium]-μ-2-amino-1,3-benzothia-zole-6-carboxyl-ato-κ(3)N(1):O,O'].

In the title coordination polymer, [Cd(C(8)H(5)N(2)O(2)S)(2)(C(10)H(8)N(2))](n), the Cd(II) ion is coordinated by a bidentate 2,2-bipyridyl ligand, two O,O'-chelating 2-amino-1,3-benzothia-zole-6-carboxyl-ate (ABTC) ligands and one N-bonded ABTC ligand. The resulting CdN(3)O(4) coordination polyhedron approximates to a very distorted penta-gonal bipramid with one O and one N atom in axial positions. One of the ABTC ligands is bridging to an adjacent metal atom, generating an infinite chain propagating in [100]. A three-dimensional network is constructed from N-H⋯O and N-H⋯N hydrogen bonds and aromatic π-π stacking inter-actions [centroid-centroid separations = 3.641 (2) and 3.682 (3) Å].

Related literature

For our recent work on the design and sythesis of benzothia­zole coordination networks, see: Fang et al. (2010 ▶); Lei et al. (2010 ▶). For the synthesis of the ligand, see: Das et al. (2003 ▶).

Experimental

Crystal data

[Cd(C8H5N2O2S)2(C10H8N2)]

M = 640.87

Triclinic,

a = 9.977 (2) Å

b = 11.715 (2) Å

c = 11.734 (2) Å

α = 65.28 (3)°

β = 77.52 (3)°

γ = 77.15 (3)°

V = 1202.8 (4) Å3

Z = 2

Mo Kα radiation

μ = 1.13 mm−1

T = 173 K

0.27 × 0.18 × 0.13 mm

Data collection

Rigaku Saturn 724 CCD area-detector diffractometer

Absorption correction: numerical (NUMABS; Higashi, 2000 ▶) T min = 0.837, T max = 1.000

10158 measured reflections

5296 independent reflections

5015 reflections with I > 2σ(I)

R int = 0.037

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.088

S = 1.08

5296 reflections

352 parameters

H-atom parameters constrained

Δρmax = 1.50 e Å−3

Δρmin = −0.72 e Å−3

Data collection: CrystalClear (Rigaku, 2007 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEX (McArdle, 1995 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S160053681201642X/hb6715sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681201642X/hb6715Isup2.hkl

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

[Cd(C8H5N2O2S)2(C10H8N2)]	Z = 2
Mr = 640.87	F(000) = 656.0
Triclinic, P1	Dx = 1.770 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.977 (2) Å	Cell parameters from 4682 reflections
b = 11.715 (2) Å	θ = 3.1–27.6°
c = 11.734 (2) Å	µ = 1.13 mm−1
α = 65.28 (3)°	T = 173 K
β = 77.52 (3)°	Prism, colourless
γ = 77.15 (3)°	0.27 × 0.18 × 0.13 mm
V = 1202.8 (4) Å3

Rigaku Saturn 724 CCD area-detector diffractometer	5296 independent reflections
Radiation source: fine-focus sealed tube	5015 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
Detector resolution: 28.5714 pixels mm-1	θmax = 27.6°, θmin = 3.6°
dtprofit.ref scans	h = −12→12
Absorption correction: numerical (NUMABS; Higashi, 2000)	k = −14→15
Tmin = 0.837, Tmax = 1.000	l = −14→15
10158 measured reflections

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088	H-atom parameters constrained
S = 1.08	w = 1/[σ2(Fo2) + (0.0263P)2 + 2.5814P] where P = (Fo2 + 2Fc2)/3
5296 reflections	(Δ/σ)max = 0.001
352 parameters	Δρmax = 1.50 e Å−3
0 restraints	Δρmin = −0.72 e Å−3

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.

	x	y	z	Uiso*/Ueq
Cd1	0.30365 (2)	0.70429 (2)	0.09531 (2)	0.01412 (8)
S2	0.41833 (9)	0.83130 (8)	−0.62591 (8)	0.01725 (17)
O1	0.3596 (3)	0.7157 (2)	−0.1166 (2)	0.0248 (6)
O2	0.2554 (3)	0.8927 (3)	−0.0912 (2)	0.0271 (6)
N1	0.1528 (3)	0.8327 (3)	0.1983 (3)	0.0155 (6)
N2	0.2833 (3)	0.5972 (3)	0.3298 (3)	0.0180 (6)
N5	0.3521 (3)	1.0786 (3)	−0.6983 (3)	0.0158 (6)
N6	0.4267 (3)	1.0043 (3)	−0.8634 (3)	0.0213 (6)
H6A	0.4161	1.0813	−0.9227	0.026*
H6B	0.4567	0.9382	−0.8844	0.026*
S1	0.06488 (8)	0.34375 (7)	0.19139 (8)	0.01547 (16)
N3	0.1635 (3)	0.5537 (3)	0.1288 (3)	0.0140 (5)
N4	0.3306 (3)	0.3686 (3)	0.1717 (3)	0.0178 (6)
H4A	0.3994	0.4110	0.1563	0.021*
H4B	0.3471	0.2856	0.1940	0.021*
O4	−0.4784 (2)	0.5623 (2)	0.1301 (2)	0.0175 (5)
O3	−0.4823 (2)	0.7664 (2)	0.0858 (2)	0.0172 (5)
C1	0.1130 (3)	0.9574 (3)	0.1355 (3)	0.0179 (7)
H1	0.1300	0.9911	0.0456	0.021*
C2	0.0484 (4)	1.0395 (3)	0.1951 (3)	0.0196 (7)
H2	0.0224	1.1273	0.1470	0.023*
C3	0.0224 (4)	0.9910 (3)	0.3263 (3)	0.0201 (7)
H3	−0.0199	1.0452	0.3699	0.024*
C4	0.0592 (3)	0.8621 (3)	0.3925 (3)	0.0195 (7)
H4	0.0400	0.8262	0.4824	0.023*
C5	0.1251 (3)	0.7848 (3)	0.3261 (3)	0.0160 (6)
C6	0.1758 (4)	0.6489 (3)	0.3931 (3)	0.0171 (7)
C7	0.1184 (4)	0.5801 (4)	0.5154 (3)	0.0245 (8)
H7	0.0404	0.6179	0.5569	0.029*
C8	0.1773 (4)	0.4542 (4)	0.5763 (3)	0.0267 (8)
H8	0.1392	0.4042	0.6596	0.032*
C9	0.2915 (4)	0.4038 (3)	0.5134 (3)	0.0249 (8)
H9	0.3361	0.3195	0.5541	0.030*
C10	0.3402 (4)	0.4771 (3)	0.3908 (4)	0.0236 (7)
H10	0.4178	0.4408	0.3475	0.028*
C11	0.0212 (3)	0.5869 (3)	0.1247 (3)	0.0144 (6)
C12	−0.0528 (3)	0.7099 (3)	0.0958 (3)	0.0155 (6)
H12	−0.0063	0.7795	0.0771	0.019*
C13	−0.1952 (3)	0.7287 (3)	0.0949 (3)	0.0163 (6)
H13	−0.2461	0.8115	0.0777	0.020*
C14	−0.2650 (3)	0.6284 (3)	0.1187 (3)	0.0150 (6)
C15	−0.1930 (3)	0.5050 (3)	0.1483 (3)	0.0147 (6)
H15	−0.2395	0.4360	0.1651	0.018*
C16	−0.0512 (3)	0.4864 (3)	0.1522 (3)	0.0135 (6)
C17	0.2006 (3)	0.4302 (3)	0.1613 (3)	0.0139 (6)
C18	0.3359 (3)	1.0268 (3)	−0.5664 (3)	0.0163 (6)
C19	0.2953 (4)	1.0964 (3)	−0.4897 (3)	0.0193 (7)
H19	0.2735	1.1864	−0.5264	0.023*
C20	0.2872 (3)	1.0324 (3)	−0.3587 (3)	0.0191 (7)
H20	0.2600	1.0796	−0.3064	0.023*
C21	0.3182 (3)	0.9002 (3)	−0.3027 (3)	0.0176 (7)
C22	0.3572 (3)	0.8301 (3)	−0.3795 (3)	0.0183 (7)
H22	0.3774	0.7400	−0.3426	0.022*
C23	0.3659 (3)	0.8933 (3)	−0.5094 (3)	0.0161 (6)
C24	0.3974 (3)	0.9876 (3)	−0.7413 (3)	0.0172 (7)
C25	0.3105 (3)	0.8324 (3)	−0.1607 (3)	0.0187 (7)
C26	−0.4178 (3)	0.6531 (3)	0.1118 (3)	0.0136 (6)

	U11	U22	U33	U12	U13	U23
Cd1	0.01171 (12)	0.01595 (13)	0.01451 (12)	−0.00318 (9)	−0.00112 (8)	−0.00551 (9)
S2	0.0197 (4)	0.0161 (4)	0.0165 (4)	−0.0033 (3)	−0.0023 (3)	−0.0066 (3)
O1	0.0318 (15)	0.0235 (13)	0.0170 (12)	−0.0069 (11)	−0.0032 (11)	−0.0045 (10)
O2	0.0271 (14)	0.0345 (15)	0.0163 (12)	0.0047 (12)	−0.0040 (11)	−0.0107 (11)
N1	0.0119 (13)	0.0193 (14)	0.0155 (13)	−0.0037 (11)	−0.0031 (11)	−0.0057 (11)
N2	0.0215 (15)	0.0161 (14)	0.0160 (13)	−0.0020 (11)	−0.0040 (11)	−0.0057 (11)
N5	0.0151 (14)	0.0150 (13)	0.0162 (13)	−0.0039 (11)	−0.0023 (11)	−0.0042 (11)
N6	0.0279 (16)	0.0182 (14)	0.0164 (14)	−0.0030 (12)	0.0008 (12)	−0.0075 (12)
S1	0.0135 (4)	0.0134 (4)	0.0192 (4)	−0.0021 (3)	−0.0022 (3)	−0.0061 (3)
N3	0.0088 (13)	0.0160 (13)	0.0164 (13)	−0.0019 (10)	−0.0019 (10)	−0.0055 (11)
N4	0.0134 (13)	0.0166 (14)	0.0221 (14)	−0.0005 (11)	−0.0021 (11)	−0.0074 (11)
O4	0.0112 (11)	0.0196 (12)	0.0232 (12)	−0.0049 (9)	−0.0019 (9)	−0.0086 (10)
O3	0.0142 (11)	0.0171 (11)	0.0198 (12)	−0.0035 (9)	−0.0024 (9)	−0.0061 (9)
C1	0.0201 (17)	0.0195 (16)	0.0151 (15)	−0.0069 (14)	−0.0032 (13)	−0.0053 (13)
C2	0.0195 (17)	0.0151 (16)	0.0229 (17)	−0.0007 (13)	−0.0034 (14)	−0.0069 (13)
C3	0.0178 (17)	0.0219 (17)	0.0222 (17)	−0.0016 (14)	−0.0015 (14)	−0.0113 (14)
C4	0.0172 (17)	0.0248 (18)	0.0160 (16)	−0.0001 (14)	−0.0013 (13)	−0.0094 (14)
C5	0.0128 (15)	0.0195 (16)	0.0155 (15)	−0.0036 (13)	−0.0018 (12)	−0.0061 (13)
C6	0.0182 (17)	0.0178 (16)	0.0170 (16)	−0.0017 (13)	−0.0053 (13)	−0.0076 (13)
C7	0.028 (2)	0.0244 (18)	0.0159 (16)	0.0004 (15)	−0.0001 (15)	−0.0068 (14)
C8	0.038 (2)	0.0246 (19)	0.0149 (16)	−0.0051 (16)	−0.0040 (15)	−0.0046 (14)
C9	0.033 (2)	0.0175 (17)	0.0215 (18)	0.0008 (15)	−0.0111 (16)	−0.0038 (14)
C10	0.0255 (19)	0.0206 (17)	0.0261 (18)	0.0006 (15)	−0.0077 (15)	−0.0105 (15)
C11	0.0148 (16)	0.0154 (15)	0.0126 (14)	−0.0040 (12)	−0.0028 (12)	−0.0038 (12)
C12	0.0189 (17)	0.0134 (15)	0.0138 (15)	−0.0058 (13)	−0.0024 (12)	−0.0034 (12)
C13	0.0179 (17)	0.0167 (16)	0.0132 (15)	−0.0043 (13)	−0.0015 (12)	−0.0042 (12)
C14	0.0142 (16)	0.0186 (16)	0.0120 (14)	−0.0039 (13)	−0.0017 (12)	−0.0054 (12)
C15	0.0176 (16)	0.0155 (15)	0.0129 (14)	−0.0064 (13)	0.0005 (12)	−0.0066 (12)
C16	0.0139 (15)	0.0133 (15)	0.0117 (14)	−0.0019 (12)	−0.0014 (12)	−0.0034 (12)
C17	0.0119 (15)	0.0186 (16)	0.0116 (14)	−0.0017 (12)	−0.0017 (12)	−0.0065 (12)
C18	0.0146 (16)	0.0208 (17)	0.0151 (15)	−0.0058 (13)	−0.0010 (12)	−0.0075 (13)
C19	0.0180 (17)	0.0204 (17)	0.0215 (17)	−0.0031 (14)	−0.0025 (14)	−0.0101 (14)
C20	0.0171 (17)	0.0240 (18)	0.0190 (16)	−0.0027 (14)	−0.0013 (13)	−0.0118 (14)
C21	0.0128 (16)	0.0245 (17)	0.0153 (16)	−0.0021 (13)	−0.0012 (13)	−0.0083 (13)
C22	0.0168 (17)	0.0170 (16)	0.0164 (16)	−0.0034 (13)	−0.0006 (13)	−0.0024 (13)
C23	0.0160 (16)	0.0172 (16)	0.0159 (15)	−0.0028 (13)	−0.0026 (13)	−0.0066 (13)
C24	0.0157 (16)	0.0204 (17)	0.0177 (16)	−0.0067 (13)	−0.0042 (13)	−0.0066 (13)
C25	0.0097 (15)	0.0285 (19)	0.0176 (16)	−0.0045 (14)	−0.0020 (13)	−0.0077 (14)
C26	0.0128 (15)	0.0168 (15)	0.0104 (14)	−0.0022 (12)	−0.0010 (12)	−0.0046 (12)

Cd1—N3	2.345 (3)	C3—C4	1.384 (5)
Cd1—O3i	2.372 (2)	C3—H3	0.9500
Cd1—O1	2.381 (3)	C4—C5	1.401 (5)
Cd1—N1	2.391 (3)	C4—H4	0.9500
Cd1—O2	2.415 (3)	C5—C6	1.474 (5)
Cd1—O4i	2.422 (2)	C6—C7	1.386 (5)
Cd1—N2	2.484 (3)	C7—C8	1.395 (5)
S2—C23	1.739 (3)	C7—H7	0.9500
S2—C24	1.763 (4)	C8—C9	1.376 (5)
O1—C25	1.264 (4)	C8—H8	0.9500
O2—C25	1.258 (4)	C9—C10	1.376 (5)
N1—C1	1.342 (4)	C9—H9	0.9500
N1—C5	1.352 (4)	C10—H10	0.9500
N2—C10	1.339 (4)	C11—C12	1.402 (5)
N2—C6	1.346 (4)	C11—C16	1.404 (4)
N5—C24	1.316 (4)	C12—C13	1.390 (5)
N5—C18	1.392 (4)	C12—H12	0.9500
N6—C24	1.337 (4)	C13—C14	1.396 (4)
N6—H6A	0.8800	C13—H13	0.9500
N6—H6B	0.8800	C14—C15	1.397 (5)
S1—C16	1.753 (3)	C14—C26	1.500 (4)
S1—C17	1.758 (3)	C15—C16	1.390 (4)
N3—C17	1.318 (4)	C15—H15	0.9500
N3—C11	1.392 (4)	C18—C19	1.396 (5)
N4—C17	1.340 (4)	C18—C23	1.410 (5)
N4—H4A	0.8800	C19—C20	1.393 (5)
N4—H4B	0.8800	C19—H19	0.9500
O4—C26	1.258 (4)	C20—C21	1.396 (5)
O4—Cd1ii	2.422 (2)	C20—H20	0.9500
O3—C26	1.279 (4)	C21—C22	1.401 (5)
O3—Cd1ii	2.372 (2)	C21—C25	1.509 (5)
C1—C2	1.387 (5)	C22—C23	1.380 (5)
C1—H1	0.9500	C22—H22	0.9500
C2—C3	1.386 (5)	C26—Cd1ii	2.742 (3)
C2—H2	0.9500
N3—Cd1—O3i	153.13 (9)	N1—C5—C6	116.9 (3)
N3—Cd1—O1	85.88 (10)	C4—C5—C6	121.3 (3)
O3i—Cd1—O1	92.07 (9)	N2—C6—C7	122.2 (3)
N3—Cd1—N1	101.19 (9)	N2—C6—C5	116.1 (3)
O3i—Cd1—N1	99.05 (9)	C7—C6—C5	121.7 (3)
O1—Cd1—N1	135.28 (9)	C6—C7—C8	118.7 (3)
N3—Cd1—O2	110.44 (10)	C6—C7—H7	120.6
O3i—Cd1—O2	89.76 (9)	C8—C7—H7	120.6
O1—Cd1—O2	54.93 (9)	C9—C8—C7	118.7 (3)
N1—Cd1—O2	81.78 (9)	C9—C8—H8	120.6
N3—Cd1—O4i	98.05 (9)	C7—C8—H8	120.6
O3i—Cd1—O4i	55.09 (8)	C8—C9—C10	119.1 (3)
O1—Cd1—O4i	85.33 (9)	C8—C9—H9	120.4
N1—Cd1—O4i	135.73 (9)	C10—C9—H9	120.4
O2—Cd1—O4i	127.19 (9)	N2—C10—C9	123.0 (3)
N3—Cd1—N2	80.49 (10)	N2—C10—H10	118.5
O3i—Cd1—N2	91.08 (9)	C9—C10—H10	118.5
O1—Cd1—N2	155.59 (9)	N3—C11—C12	125.5 (3)
N1—Cd1—N2	67.79 (10)	N3—C11—C16	115.7 (3)
O2—Cd1—N2	149.31 (9)	C12—C11—C16	118.8 (3)
O4i—Cd1—N2	76.72 (9)	C13—C12—C11	119.0 (3)
N3—Cd1—C25	99.34 (10)	C13—C12—H12	120.5
O3i—Cd1—C25	90.67 (9)	C11—C12—H12	120.5
O1—Cd1—C25	27.53 (9)	C12—C13—C14	121.5 (3)
N1—Cd1—C25	108.67 (10)	C12—C13—H13	119.3
O2—Cd1—C25	27.41 (10)	C14—C13—H13	119.3
O4i—Cd1—C25	106.96 (10)	C13—C14—C15	120.2 (3)
N2—Cd1—C25	176.27 (10)	C13—C14—C26	120.0 (3)
N3—Cd1—C26i	125.36 (10)	C15—C14—C26	119.8 (3)
O3i—Cd1—C26i	27.78 (9)	C16—C15—C14	118.0 (3)
O1—Cd1—C26i	88.58 (10)	C16—C15—H15	121.0
N1—Cd1—C26i	119.61 (9)	C14—C15—H15	121.0
O2—Cd1—C26i	110.00 (10)	C15—C16—C11	122.4 (3)
O4i—Cd1—C26i	27.31 (8)	C15—C16—S1	128.6 (2)
N2—Cd1—C26i	83.04 (10)	C11—C16—S1	109.0 (2)
C25—Cd1—C26i	99.99 (10)	N3—C17—N4	125.4 (3)
C23—S2—C24	88.73 (16)	N3—C17—S1	115.4 (2)
C25—O1—Cd1	92.0 (2)	N4—C17—S1	119.2 (2)
C25—O2—Cd1	90.5 (2)	N5—C18—C19	125.3 (3)
C1—N1—C5	118.0 (3)	N5—C18—C23	115.5 (3)
C1—N1—Cd1	121.9 (2)	C19—C18—C23	119.2 (3)
C5—N1—Cd1	119.2 (2)	C20—C19—C18	119.2 (3)
C10—N2—C6	118.1 (3)	C20—C19—H19	120.4
C10—N2—Cd1	123.5 (2)	C18—C19—H19	120.4
C6—N2—Cd1	114.9 (2)	C19—C20—C21	121.4 (3)
C24—N5—C18	109.9 (3)	C19—C20—H20	119.3
C24—N6—H6A	120.0	C21—C20—H20	119.3
C24—N6—H6B	120.0	C20—C21—C22	119.5 (3)
H6A—N6—H6B	120.0	C20—C21—C25	120.7 (3)
C16—S1—C17	89.23 (15)	C22—C21—C25	119.8 (3)
C17—N3—C11	110.7 (3)	C23—C22—C21	119.3 (3)
C17—N3—Cd1	127.6 (2)	C23—C22—H22	120.4
C11—N3—Cd1	121.6 (2)	C21—C22—H22	120.4
C17—N4—H4A	120.0	C22—C23—C18	121.4 (3)
C17—N4—H4B	120.0	C22—C23—S2	128.8 (3)
H4A—N4—H4B	120.0	C18—C23—S2	109.7 (2)
C26—O4—Cd1ii	90.62 (19)	N5—C24—N6	125.6 (3)
C26—O3—Cd1ii	92.41 (19)	N5—C24—S2	116.1 (3)
N1—C1—C2	123.4 (3)	N6—C24—S2	118.3 (3)
N1—C1—H1	118.3	O2—C25—O1	122.6 (3)
C2—C1—H1	118.3	O2—C25—C21	119.5 (3)
C3—C2—C1	118.6 (3)	O1—C25—C21	117.9 (3)
C3—C2—H2	120.7	O2—C25—Cd1	62.11 (18)
C1—C2—H2	120.7	O1—C25—Cd1	60.52 (18)
C4—C3—C2	118.8 (3)	C21—C25—Cd1	178.2 (2)
C4—C3—H3	120.6	O4—C26—O3	121.9 (3)
C2—C3—H3	120.6	O4—C26—C14	119.2 (3)
C3—C4—C5	119.5 (3)	O3—C26—C14	118.9 (3)
C3—C4—H4	120.3	O4—C26—Cd1ii	62.07 (17)
C5—C4—H4	120.3	O3—C26—Cd1ii	59.82 (16)
N1—C5—C4	121.7 (3)	C14—C26—Cd1ii	178.6 (2)
N3—Cd1—O1—C25	119.4 (2)	C17—N3—C11—C12	178.7 (3)
O3i—Cd1—O1—C25	−87.5 (2)	Cd1—N3—C11—C12	2.8 (4)
N1—Cd1—O1—C25	17.6 (3)	C17—N3—C11—C16	−1.3 (4)
O2—Cd1—O1—C25	0.78 (19)	Cd1—N3—C11—C16	−177.1 (2)
O4i—Cd1—O1—C25	−142.2 (2)	N3—C11—C12—C13	179.8 (3)
N2—Cd1—O1—C25	175.3 (2)	C16—C11—C12—C13	−0.3 (5)
C26i—Cd1—O1—C25	−115.0 (2)	C11—C12—C13—C14	−1.7 (5)
N3—Cd1—O2—C25	−70.0 (2)	C12—C13—C14—C15	2.1 (5)
O3i—Cd1—O2—C25	91.9 (2)	C12—C13—C14—C26	−177.5 (3)
O1—Cd1—O2—C25	−0.78 (19)	C13—C14—C15—C16	−0.4 (5)
N1—Cd1—O2—C25	−168.9 (2)	C26—C14—C15—C16	179.3 (3)
O4i—Cd1—O2—C25	48.1 (2)	C14—C15—C16—C11	−1.7 (5)
N2—Cd1—O2—C25	−176.38 (19)	C14—C15—C16—S1	177.6 (2)
C26i—Cd1—O2—C25	72.5 (2)	N3—C11—C16—C15	−178.1 (3)
N3—Cd1—N1—C1	−120.1 (2)	C12—C11—C16—C15	2.0 (5)
O3i—Cd1—N1—C1	77.7 (2)	N3—C11—C16—S1	2.6 (3)
O1—Cd1—N1—C1	−24.6 (3)	C12—C11—C16—S1	−177.4 (2)
O2—Cd1—N1—C1	−10.7 (2)	C17—S1—C16—C15	178.3 (3)
O4i—Cd1—N1—C1	125.9 (2)	C17—S1—C16—C11	−2.4 (2)
N2—Cd1—N1—C1	165.2 (3)	C11—N3—C17—N4	178.8 (3)
C25—Cd1—N1—C1	−16.1 (3)	Cd1—N3—C17—N4	−5.6 (5)
C26i—Cd1—N1—C1	97.6 (3)	C11—N3—C17—S1	−0.7 (3)
N3—Cd1—N1—C5	71.2 (2)	Cd1—N3—C17—S1	174.85 (14)
O3i—Cd1—N1—C5	−91.0 (2)	C16—S1—C17—N3	1.8 (3)
O1—Cd1—N1—C5	166.7 (2)	C16—S1—C17—N4	−177.7 (3)
O2—Cd1—N1—C5	−179.5 (2)	C24—N5—C18—C19	177.1 (3)
O4i—Cd1—N1—C5	−42.9 (3)	C24—N5—C18—C23	−1.9 (4)
N2—Cd1—N1—C5	−3.6 (2)	N5—C18—C19—C20	−178.1 (3)
C25—Cd1—N1—C5	175.2 (2)	C23—C18—C19—C20	0.9 (5)
C26i—Cd1—N1—C5	−71.1 (3)	C18—C19—C20—C21	−0.3 (5)
N3—Cd1—N2—C10	67.9 (3)	C19—C20—C21—C22	−0.6 (5)
O3i—Cd1—N2—C10	−86.4 (3)	C19—C20—C21—C25	179.3 (3)
O1—Cd1—N2—C10	11.0 (4)	C20—C21—C22—C23	0.8 (5)
N1—Cd1—N2—C10	174.2 (3)	C25—C21—C22—C23	−179.0 (3)
O2—Cd1—N2—C10	−177.8 (2)	C21—C22—C23—C18	−0.2 (5)
O4i—Cd1—N2—C10	−32.8 (3)	C21—C22—C23—S2	176.9 (3)
C25—Cd1—N2—C10	155.6 (14)	N5—C18—C23—C22	178.5 (3)
C26i—Cd1—N2—C10	−59.8 (3)	C19—C18—C23—C22	−0.6 (5)
N3—Cd1—N2—C6	−90.6 (2)	N5—C18—C23—S2	0.8 (4)
O3i—Cd1—N2—C6	115.1 (2)	C19—C18—C23—S2	−178.3 (3)
O1—Cd1—N2—C6	−147.5 (2)	C24—S2—C23—C22	−177.1 (3)
N1—Cd1—N2—C6	15.7 (2)	C24—S2—C23—C18	0.3 (3)
O2—Cd1—N2—C6	23.7 (3)	C18—N5—C24—N6	−178.6 (3)
O4i—Cd1—N2—C6	168.7 (2)	C18—N5—C24—S2	2.2 (4)
C25—Cd1—N2—C6	−2.9 (16)	C23—S2—C24—N5	−1.5 (3)
C26i—Cd1—N2—C6	141.7 (2)	C23—S2—C24—N6	179.2 (3)
O3i—Cd1—N3—C17	0.5 (4)	Cd1—O2—C25—O1	1.4 (3)
O1—Cd1—N3—C17	86.9 (3)	Cd1—O2—C25—C21	−179.1 (3)
N1—Cd1—N3—C17	−137.7 (3)	Cd1—O1—C25—O2	−1.5 (3)
O2—Cd1—N3—C17	137.0 (3)	Cd1—O1—C25—C21	179.1 (3)
O4i—Cd1—N3—C17	2.3 (3)	C20—C21—C25—O2	11.1 (5)
N2—Cd1—N3—C17	−72.7 (3)	C22—C21—C25—O2	−169.0 (3)
C25—Cd1—N3—C17	111.0 (3)	C20—C21—C25—O1	−169.4 (3)
C26i—Cd1—N3—C17	1.6 (3)	C22—C21—C25—O1	10.4 (5)
O3i—Cd1—N3—C11	175.6 (2)	C20—C21—C25—Cd1	−144 (8)
O1—Cd1—N3—C11	−97.9 (2)	C22—C21—C25—Cd1	36 (8)
N1—Cd1—N3—C11	37.5 (2)	N3—Cd1—C25—O2	116.9 (2)
O2—Cd1—N3—C11	−47.8 (2)	O3i—Cd1—C25—O2	−88.2 (2)
O4i—Cd1—N3—C11	177.4 (2)	O1—Cd1—C25—O2	178.6 (3)
N2—Cd1—N3—C11	102.4 (2)	N1—Cd1—C25—O2	11.6 (2)
C25—Cd1—N3—C11	−73.8 (2)	O4i—Cd1—C25—O2	−141.69 (19)
C26i—Cd1—N3—C11	176.8 (2)	N2—Cd1—C25—O2	29.8 (16)
C5—N1—C1—C2	1.7 (5)	C26i—Cd1—C25—O2	−114.5 (2)
Cd1—N1—C1—C2	−167.2 (3)	N3—Cd1—C25—O1	−61.8 (2)
N1—C1—C2—C3	−0.4 (5)	O3i—Cd1—C25—O1	93.2 (2)
C1—C2—C3—C4	−1.3 (5)	N1—Cd1—C25—O1	−167.02 (19)
C2—C3—C4—C5	1.8 (5)	O2—Cd1—C25—O1	−178.6 (3)
C1—N1—C5—C4	−1.2 (5)	O4i—Cd1—C25—O1	39.7 (2)
Cd1—N1—C5—C4	168.0 (2)	N2—Cd1—C25—O1	−148.9 (14)
C1—N1—C5—C6	−177.1 (3)	C26i—Cd1—C25—O1	66.9 (2)
Cd1—N1—C5—C6	−8.0 (4)	N3—Cd1—C25—C21	−88 (8)
C3—C4—C5—N1	−0.5 (5)	O3i—Cd1—C25—C21	67 (8)
C3—C4—C5—C6	175.2 (3)	O1—Cd1—C25—C21	−26 (8)
C10—N2—C6—C7	−3.6 (5)	N1—Cd1—C25—C21	167 (8)
Cd1—N2—C6—C7	156.1 (3)	O2—Cd1—C25—C21	155 (8)
C10—N2—C6—C5	174.5 (3)	O4i—Cd1—C25—C21	14 (8)
Cd1—N2—C6—C5	−25.7 (4)	N2—Cd1—C25—C21	−175 (7)
N1—C5—C6—N2	23.0 (4)	C26i—Cd1—C25—C21	41 (8)
C4—C5—C6—N2	−153.0 (3)	Cd1ii—O4—C26—O3	−0.3 (3)
N1—C5—C6—C7	−158.8 (3)	Cd1ii—O4—C26—C14	−179.3 (2)
C4—C5—C6—C7	25.2 (5)	Cd1ii—O3—C26—O4	0.3 (3)
N2—C6—C7—C8	2.2 (6)	Cd1ii—O3—C26—C14	179.3 (2)
C5—C6—C7—C8	−175.8 (3)	C13—C14—C26—O4	178.0 (3)
C6—C7—C8—C9	1.1 (6)	C15—C14—C26—O4	−1.6 (4)
C7—C8—C9—C10	−2.8 (6)	C13—C14—C26—O3	−1.0 (4)
C6—N2—C10—C9	1.7 (5)	C15—C14—C26—O3	179.4 (3)
Cd1—N2—C10—C9	−156.1 (3)	C13—C14—C26—Cd1ii	25 (9)
C8—C9—C10—N2	1.5 (6)	C15—C14—C26—Cd1ii	−155 (9)

D—H···A	D—H	H···A	D···A	D—H···A
N6—H6A···O3iii	0.88	2.10	2.917 (4)	155
N6—H6B···O3iv	0.88	2.12	2.996 (4)	173
N4—H4A···O4i	0.88	2.25	3.101 (4)	162
N4—H4B···N5v	0.88	2.21	3.066 (4)	163

Table 1

Selected bond lengths (Å)

Cd1—N3	2.345 (3)
Cd1—O3i	2.372 (2)
Cd1—O1	2.381 (3)
Cd1—N1	2.391 (3)
Cd1—O2	2.415 (3)
Cd1—O4i	2.422 (2)
Cd1—N2	2.484 (3)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N6—H6A⋯O3ii	0.88	2.10	2.917 (4)	155
N6—H6B⋯O3iii	0.88	2.12	2.996 (4)	173
N4—H4A⋯O4i	0.88	2.25	3.101 (4)	162
N4—H4B⋯N5iv	0.88	2.21	3.066 (4)	163

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