catena-Poly[[[aqua-(1,10-phenan-throline)cadmium(II)]-μ-benzene-1,4-dicarboxyl-ato] benzene-1,4-dicarboxylic acid hemisolvate].

A new cadmium(II) coordination polymer, {[Cd(C(8)H(4)O(4))(C(12)H(8)N(2))(H(2)O)]·0.5C(8)H(6)O(4)}(n), has been synthesized under hydro-thermal conditions. The asymmetric unit contains one Cd(II) atom, one benzene-1,4-dicarboxyl-ate anion, one 1,10-phenanthroline ligand, one coordinated water mol-ecule and half of an uncoordinated benzene-1,4-dicaboxylic acid solvent mol-ecule. The Cd(II) atom is in the centre of a monocapped distorted octa-hedron made up of four O atoms of two chelating benzene-1,4-dicarboxyl-ate anions, one water O atom and two 1,10-phenanthroline N atoms. The metal centres are connected via bis-chelating benzene-1,4-dicarboxyl-ate anions into a zigzag chain structure along [001]. These chains are further connected by O-H⋯O hydrogen bonds between the water mol-ecules and adjacent carboxyl-ate O atoms. Additional O-H⋯O hydrogen bonding between the uncoordinated benzene-1,4-dicaboxylic acid mol-ecules along [010] consolidates the structure.

Related literature

For background to coordination polymers, see: Liang et al. (2002 ▶); McGarrah et al. (2001 ▶); Moulton et al. (2002 ▶); Wu et al. (2007 ▶). Zheng et al. (2004 ▶). For related structures, see: Shi et al. (2004 ▶); Wang et al. (2004 ▶).

Experimental

Crystal data

[Cd(C8H4O4)(C12H8N2)(H2O)]·0.5C8H6O4

M = 557.80

Monoclinic,

a = 26.108 (2) Å

b = 9.6928 (10) Å

c = 21.161 (2) Å

β = 126.494 (2)°

V = 4304.9 (7) Å3

Z = 8

Mo Kα radiation

μ = 1.07 mm−1

T = 298 (2) K

0.42 × 0.18 × 0.02 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2004 ▶) T min = 0.663, T max = 0.984

10895 measured reflections

3793 independent reflections

3061 reflections with I > 2σ(I)

R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.025

wR(F 2) = 0.062

S = 1.07

3793 reflections

309 parameters

H-atom parameters constrained

Δρmax = 0.57 e Å−3

Δρmin = −0.28 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809000889/wm2211sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809000889/wm2211Isup2.hkl

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

[Cd(C8H4O4)(C12H8N2)(H2O)]·0.5C8H6O4	F(000) = 2232
Mr = 557.80	Dx = 1.721 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 5356 reflections
a = 26.108 (2) Å	θ = 2.4–27.4°
b = 9.6928 (10) Å	µ = 1.07 mm−1
c = 21.161 (2) Å	T = 298 K
β = 126.494 (2)°	Prism, colourless
V = 4304.9 (7) Å3	0.42 × 0.18 × 0.02 mm
Z = 8

Bruker SMART CCD diffractometer	3793 independent reflections
Radiation source: fine-focus sealed tube	3061 reflections with I > 2σ(I)
graphite	Rint = 0.021
φ and ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	h = −30→30
Tmin = 0.663, Tmax = 0.984	k = −11→10
10895 measured reflections	l = −18→25

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)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.062	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0233P)2 + 5.6765P] where P = (Fo2 + 2Fc2)/3
3793 reflections	(Δ/σ)max = 0.001
309 parameters	Δρmax = 0.57 e Å−3
0 restraints	Δρmin = −0.28 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	Occ. (<1)
Cd1	0.163966 (9)	0.80224 (2)	0.186508 (12)	0.03638 (8)
N1	0.05395 (11)	0.8470 (2)	0.11727 (14)	0.0355 (5)
N2	0.10891 (11)	0.5924 (2)	0.15983 (14)	0.0415 (6)
O1	0.18828 (13)	0.8727 (3)	0.30445 (14)	0.0762 (8)
O2	0.23664 (13)	0.6773 (4)	0.32126 (16)	0.0928 (10)
O3	0.14899 (10)	0.7998 (2)	0.06513 (12)	0.0509 (6)
O4	0.24360 (10)	0.7435 (2)	0.16977 (12)	0.0502 (6)
O5	0.05219 (11)	1.1134 (2)	0.28343 (16)	0.0729 (8)
H5	0.0460	1.1969	0.2794	0.109*	0.50
O6	0.05277 (11)	0.3946 (2)	0.28845 (15)	0.0701 (7)
H6	0.0467	0.3111	0.2840	0.105*	0.50
O7	0.18243 (10)	1.0437 (2)	0.19469 (12)	0.0504 (6)
H7A	0.2076	1.0625	0.1829	0.061*
H7B	0.1988	1.0725	0.2410	0.061*
C1	0.22048 (16)	0.7708 (4)	0.3456 (2)	0.0569 (10)
C2	0.23658 (13)	0.7594 (3)	0.42642 (17)	0.0382 (7)
C3	0.23231 (15)	0.8742 (3)	0.46128 (19)	0.0478 (8)
H3	0.2202	0.9585	0.4351	0.057*
C4	0.25404 (15)	0.6350 (3)	0.46504 (19)	0.0477 (8)
H4	0.2567	0.5570	0.4415	0.057*
C5	0.20622 (14)	0.7676 (3)	0.09733 (18)	0.0373 (7)
C6	0.22902 (13)	0.7568 (3)	0.04736 (17)	0.0332 (6)
C7	0.18645 (13)	0.7628 (3)	−0.03373 (18)	0.0425 (7)
H7	0.1432	0.7718	−0.0571	0.051*
C8	0.29305 (14)	0.7441 (3)	0.08069 (18)	0.0428 (7)
H8	0.3226	0.7403	0.1351	0.051*
C9	0.0000	1.0513 (4)	0.2500	0.0443 (11)
C10	0.0000	0.8973 (4)	0.2500	0.0390 (10)
C11	0.05674 (14)	0.8252 (3)	0.28751 (19)	0.0479 (8)
H11	0.0951	0.8730	0.3127	0.058*
C12	0.05684 (15)	0.6829 (3)	0.2878 (2)	0.0500 (8)
H12	0.0952	0.6352	0.3134	0.060*
C13	0.0000	0.6107 (4)	0.2500	0.0400 (10)
C14	0.0000	0.4565 (5)	0.2500	0.0452 (11)
C15	0.02751 (15)	0.9707 (3)	0.09881 (19)	0.0470 (8)
H15	0.0539	1.0478	0.1175	0.056*
C16	−0.03804 (15)	0.9903 (4)	0.0527 (2)	0.0538 (9)
H16	−0.0549	1.0790	0.0409	0.065*
C17	−0.07692 (15)	0.8796 (4)	0.0251 (2)	0.0547 (9)
H17	−0.1209	0.8918	−0.0067	0.066*
C18	−0.05130 (14)	0.7468 (3)	0.04402 (19)	0.0452 (8)
C19	0.01571 (13)	0.7355 (3)	0.09130 (16)	0.0344 (6)
C20	0.04452 (14)	0.6005 (3)	0.11358 (17)	0.0390 (7)
C21	0.00562 (16)	0.4833 (3)	0.0881 (2)	0.0520 (8)
C22	0.0362 (2)	0.3557 (4)	0.1137 (3)	0.0774 (12)
H22	0.0120	0.2754	0.0981	0.093*
C23	0.1001 (2)	0.3473 (4)	0.1607 (3)	0.0796 (13)
H23	0.1204	0.2622	0.1781	0.096*
C24	0.13532 (18)	0.4689 (4)	0.1827 (2)	0.0626 (10)
H24	0.1795	0.4628	0.2152	0.075*
C25	−0.08894 (16)	0.6240 (4)	0.0181 (2)	0.0647 (10)
H25	−0.1331	0.6313	−0.0142	0.078*
C26	−0.06213 (18)	0.4987 (4)	0.0391 (2)	0.0692 (11)
H26	−0.0879	0.4207	0.0217	0.083*

	U11	U22	U33	U12	U13	U23
Cd1	0.03152 (12)	0.04161 (13)	0.03571 (13)	0.00181 (10)	0.01983 (10)	0.00116 (11)
N1	0.0354 (13)	0.0350 (13)	0.0368 (14)	0.0012 (11)	0.0219 (12)	0.0022 (11)
N2	0.0383 (14)	0.0368 (14)	0.0448 (15)	0.0046 (11)	0.0223 (13)	−0.0005 (12)
O1	0.085 (2)	0.091 (2)	0.0430 (15)	−0.0133 (17)	0.0329 (15)	0.0057 (15)
O2	0.0747 (19)	0.157 (3)	0.0568 (17)	0.0122 (19)	0.0443 (16)	−0.0235 (19)
O3	0.0394 (12)	0.0742 (15)	0.0446 (12)	0.0144 (11)	0.0280 (11)	0.0073 (12)
O4	0.0433 (12)	0.0731 (15)	0.0366 (13)	0.0063 (11)	0.0251 (11)	0.0046 (11)
O5	0.0487 (14)	0.0436 (15)	0.101 (2)	−0.0060 (12)	0.0307 (15)	−0.0069 (14)
O6	0.0583 (16)	0.0435 (14)	0.0852 (19)	0.0088 (12)	0.0300 (15)	−0.0008 (14)
O7	0.0564 (13)	0.0473 (13)	0.0485 (13)	−0.0114 (11)	0.0317 (12)	−0.0060 (11)
C1	0.0359 (18)	0.091 (3)	0.044 (2)	−0.0160 (19)	0.0237 (17)	−0.012 (2)
C2	0.0297 (15)	0.0521 (18)	0.0326 (16)	−0.0034 (13)	0.0185 (14)	−0.0059 (15)
C3	0.0518 (19)	0.0381 (18)	0.0470 (19)	0.0049 (15)	0.0260 (17)	0.0044 (15)
C4	0.0513 (19)	0.0443 (19)	0.049 (2)	0.0033 (15)	0.0302 (17)	−0.0118 (17)
C5	0.0387 (17)	0.0345 (16)	0.0414 (18)	0.0001 (13)	0.0253 (15)	0.0002 (13)
C6	0.0339 (15)	0.0303 (14)	0.0367 (16)	−0.0003 (12)	0.0217 (14)	−0.0008 (13)
C7	0.0277 (15)	0.059 (2)	0.0396 (18)	0.0030 (14)	0.0196 (14)	0.0025 (15)
C8	0.0337 (16)	0.0604 (19)	0.0299 (16)	0.0016 (14)	0.0166 (14)	−0.0007 (15)
C9	0.046 (3)	0.042 (3)	0.040 (3)	0.000	0.023 (2)	0.000
C10	0.042 (2)	0.040 (2)	0.034 (2)	0.000	0.023 (2)	0.000
C11	0.0376 (17)	0.044 (2)	0.055 (2)	−0.0039 (14)	0.0236 (16)	−0.0058 (16)
C12	0.0386 (18)	0.046 (2)	0.057 (2)	0.0050 (15)	0.0235 (17)	0.0006 (16)
C13	0.043 (2)	0.039 (3)	0.038 (2)	0.000	0.024 (2)	0.000
C14	0.048 (3)	0.044 (3)	0.041 (3)	0.000	0.025 (2)	0.000
C15	0.0451 (19)	0.0393 (18)	0.058 (2)	0.0037 (14)	0.0311 (17)	0.0069 (16)
C16	0.0446 (19)	0.047 (2)	0.066 (2)	0.0145 (16)	0.0312 (19)	0.0146 (18)
C17	0.0318 (17)	0.072 (3)	0.053 (2)	0.0116 (17)	0.0216 (16)	0.0107 (19)
C18	0.0329 (16)	0.0537 (19)	0.0446 (19)	−0.0028 (14)	0.0207 (15)	−0.0013 (16)
C19	0.0344 (15)	0.0394 (17)	0.0301 (15)	−0.0020 (13)	0.0195 (13)	−0.0014 (13)
C20	0.0405 (17)	0.0398 (17)	0.0377 (17)	−0.0029 (13)	0.0238 (15)	−0.0045 (14)
C21	0.054 (2)	0.044 (2)	0.057 (2)	−0.0094 (16)	0.0331 (19)	−0.0105 (17)
C22	0.084 (3)	0.039 (2)	0.105 (4)	−0.011 (2)	0.054 (3)	−0.013 (2)
C23	0.085 (3)	0.034 (2)	0.110 (4)	0.007 (2)	0.052 (3)	0.001 (2)
C24	0.058 (2)	0.045 (2)	0.072 (3)	0.0138 (18)	0.031 (2)	0.0034 (19)
C25	0.0352 (19)	0.077 (3)	0.065 (2)	−0.0120 (19)	0.0211 (18)	−0.009 (2)
C26	0.056 (2)	0.062 (3)	0.082 (3)	−0.027 (2)	0.037 (2)	−0.020 (2)

Cd1—O1	2.284 (3)	C8—C7ii	1.382 (4)
Cd1—O3	2.357 (2)	C8—H8	0.9300
Cd1—N2	2.358 (2)	C9—O5iii	1.254 (3)
Cd1—N1	2.362 (2)	C9—C10	1.493 (6)
Cd1—O7	2.375 (2)	C10—C11iii	1.384 (4)
Cd1—O4	2.377 (2)	C10—C11	1.384 (4)
Cd1—O2	2.601 (3)	C11—C12	1.379 (4)
N1—C15	1.321 (4)	C11—H11	0.9300
N1—C19	1.347 (4)	C12—C13	1.385 (4)
N2—C24	1.321 (4)	C12—H12	0.9300
N2—C20	1.354 (4)	C13—C12iii	1.385 (4)
O1—C1	1.253 (4)	C13—C14	1.494 (6)
O2—C1	1.235 (4)	C14—O6iii	1.260 (3)
O3—C5	1.258 (3)	C15—C16	1.390 (4)
O4—C5	1.256 (3)	C15—H15	0.9300
O5—C9	1.254 (3)	C16—C17	1.348 (5)
O5—H5	0.8200	C16—H16	0.9300
O6—C14	1.260 (3)	C17—C18	1.395 (5)
O6—H6	0.8200	C17—H17	0.9300
O7—H7A	0.8501	C18—C19	1.411 (4)
O7—H7B	0.8499	C18—C25	1.429 (5)
C1—C2	1.503 (5)	C19—C20	1.442 (4)
C2—C4	1.374 (4)	C20—C21	1.400 (4)
C2—C3	1.376 (4)	C21—C22	1.395 (5)
C3—C4i	1.380 (5)	C21—C26	1.430 (5)
C3—H3	0.9300	C22—C23	1.345 (5)
C4—C3i	1.380 (5)	C22—H22	0.9300
C4—H4	0.9300	C23—C24	1.393 (5)
C5—C6	1.494 (4)	C23—H23	0.9300
C6—C8	1.380 (4)	C24—H24	0.9300
C6—C7	1.384 (4)	C25—C26	1.339 (5)
C7—C8ii	1.382 (4)	C25—H25	0.9300
C7—H7	0.9300	C26—H26	0.9300
O1—Cd1—O3	162.20 (9)	C6—C8—C7ii	120.4 (3)
O1—Cd1—N2	104.69 (9)	C6—C8—H8	119.8
O3—Cd1—N2	92.75 (8)	C7ii—C8—H8	119.8
O1—Cd1—N1	93.90 (9)	O5—C9—O5iii	122.6 (4)
O3—Cd1—N1	88.48 (7)	O5—C9—C10	118.7 (2)
N2—Cd1—N1	70.53 (8)	O5iii—C9—C10	118.7 (2)
O1—Cd1—O7	73.32 (9)	C11iii—C10—C11	119.3 (4)
O3—Cd1—O7	89.10 (8)	C11iii—C10—C9	120.3 (2)
N2—Cd1—O7	159.42 (8)	C11—C10—C9	120.3 (2)
N1—Cd1—O7	89.04 (8)	C12—C11—C10	120.4 (3)
O1—Cd1—O4	122.37 (9)	C12—C11—H11	119.8
O3—Cd1—O4	55.12 (7)	C10—C11—H11	119.8
N2—Cd1—O4	102.73 (8)	C11—C12—C13	120.3 (3)
N1—Cd1—O4	143.17 (8)	C11—C12—H12	119.9
O7—Cd1—O4	95.13 (8)	C13—C12—H12	119.9
O1—Cd1—O2	52.68 (10)	C12—C13—C12iii	119.3 (4)
O3—Cd1—O2	136.90 (8)	C12—C13—C14	120.3 (2)
N2—Cd1—O2	78.69 (10)	C12iii—C13—C14	120.3 (2)
N1—Cd1—O2	126.21 (9)	O6iii—C14—O6	123.1 (4)
O7—Cd1—O2	113.27 (9)	O6iii—C14—C13	118.5 (2)
O4—Cd1—O2	85.37 (8)	O6—C14—C13	118.5 (2)
C15—N1—C19	118.5 (2)	N1—C15—C16	122.7 (3)
C15—N1—Cd1	125.38 (19)	N1—C15—H15	118.6
C19—N1—Cd1	115.99 (18)	C16—C15—H15	118.6
C24—N2—C20	118.1 (3)	C17—C16—C15	119.4 (3)
C24—N2—Cd1	125.7 (2)	C17—C16—H16	120.3
C20—N2—Cd1	116.18 (19)	C15—C16—H16	120.3
C1—O1—Cd1	99.2 (2)	C16—C17—C18	120.1 (3)
C1—O2—Cd1	84.7 (2)	C16—C17—H17	120.0
C5—O3—Cd1	92.19 (18)	C18—C17—H17	120.0
C5—O4—Cd1	91.35 (17)	C17—C18—C19	117.1 (3)
C9—O5—H5	109.5	C17—C18—C25	123.7 (3)
C14—O6—H6	109.5	C19—C18—C25	119.1 (3)
Cd1—O7—H7A	110.4	N1—C19—C18	122.2 (3)
Cd1—O7—H7B	110.4	N1—C19—C20	118.6 (2)
H7A—O7—H7B	108.7	C18—C19—C20	119.2 (3)
O2—C1—O1	122.9 (4)	N2—C20—C21	122.4 (3)
O2—C1—C2	119.2 (4)	N2—C20—C19	118.1 (3)
O1—C1—C2	117.8 (3)	C21—C20—C19	119.5 (3)
C4—C2—C3	119.7 (3)	C22—C21—C20	117.0 (3)
C4—C2—C1	120.7 (3)	C22—C21—C26	123.3 (3)
C3—C2—C1	119.6 (3)	C20—C21—C26	119.7 (3)
C2—C3—C4i	120.3 (3)	C23—C22—C21	120.8 (4)
C2—C3—H3	119.9	C23—C22—H22	119.6
C4i—C3—H3	119.9	C21—C22—H22	119.6
C2—C4—C3i	120.0 (3)	C22—C23—C24	118.6 (4)
C2—C4—H4	120.0	C22—C23—H23	120.7
C3i—C4—H4	120.0	C24—C23—H23	120.7
O4—C5—O3	121.2 (3)	N2—C24—C23	123.2 (3)
O4—C5—C6	120.2 (3)	N2—C24—H24	118.4
O3—C5—C6	118.6 (3)	C23—C24—H24	118.4
C8—C6—C7	118.2 (3)	C26—C25—C18	121.6 (3)
C8—C6—C5	121.1 (3)	C26—C25—H25	119.2
C7—C6—C5	120.7 (3)	C18—C25—H25	119.2
C8ii—C7—C6	121.4 (3)	C25—C26—C21	120.8 (3)
C8ii—C7—H7	119.3	C25—C26—H26	119.6
C6—C7—H7	119.3	C21—C26—H26	119.6
O1—Cd1—N1—C15	73.5 (3)	Cd1—O4—C5—C6	176.8 (2)
O3—Cd1—N1—C15	−88.8 (3)	Cd1—O3—C5—O4	4.1 (3)
N2—Cd1—N1—C15	177.7 (3)	Cd1—O3—C5—C6	−176.7 (2)
O7—Cd1—N1—C15	0.3 (3)	O4—C5—C6—C8	−11.4 (4)
O4—Cd1—N1—C15	−97.0 (3)	O3—C5—C6—C8	169.4 (3)
O2—Cd1—N1—C15	118.8 (2)	O4—C5—C6—C7	170.3 (3)
O1—Cd1—N1—C19	−110.4 (2)	O3—C5—C6—C7	−8.9 (4)
O3—Cd1—N1—C19	87.2 (2)	C8—C6—C7—C8ii	0.3 (5)
N2—Cd1—N1—C19	−6.22 (19)	C5—C6—C7—C8ii	178.6 (3)
O7—Cd1—N1—C19	176.4 (2)	C7—C6—C8—C7ii	−0.3 (5)
O4—Cd1—N1—C19	79.1 (2)	C5—C6—C8—C7ii	−178.6 (3)
O2—Cd1—N1—C19	−65.1 (2)	O5—C9—C10—C11iii	−178.8 (2)
O1—Cd1—N2—C24	−88.3 (3)	O5iii—C9—C10—C11iii	1.2 (2)
O3—Cd1—N2—C24	95.3 (3)	O5—C9—C10—C11	1.2 (2)
N1—Cd1—N2—C24	−177.3 (3)	O5iii—C9—C10—C11	−178.8 (2)
O7—Cd1—N2—C24	−169.9 (3)	C11iii—C10—C11—C12	−0.2 (2)
O4—Cd1—N2—C24	40.5 (3)	C9—C10—C11—C12	179.8 (2)
O2—Cd1—N2—C24	−42.1 (3)	C10—C11—C12—C13	0.4 (5)
O1—Cd1—N2—C20	95.2 (2)	C11—C12—C13—C12iii	−0.2 (2)
O3—Cd1—N2—C20	−81.1 (2)	C11—C12—C13—C14	179.8 (2)
N1—Cd1—N2—C20	6.3 (2)	C12—C13—C14—O6iii	−176.3 (2)
O7—Cd1—N2—C20	13.6 (4)	C12iii—C13—C14—O6iii	3.7 (2)
O4—Cd1—N2—C20	−136.0 (2)	C12—C13—C14—O6	3.7 (2)
O2—Cd1—N2—C20	141.5 (2)	C12iii—C13—C14—O6	−176.3 (2)
O3—Cd1—O1—C1	−133.0 (3)	C19—N1—C15—C16	−1.1 (5)
N2—Cd1—O1—C1	58.9 (2)	Cd1—N1—C15—C16	174.8 (2)
N1—Cd1—O1—C1	129.8 (2)	N1—C15—C16—C17	−0.1 (5)
O7—Cd1—O1—C1	−142.3 (2)	C15—C16—C17—C18	1.1 (5)
O4—Cd1—O1—C1	−56.9 (2)	C16—C17—C18—C19	−1.0 (5)
O2—Cd1—O1—C1	−4.0 (2)	C16—C17—C18—C25	179.3 (3)
O1—Cd1—O2—C1	4.0 (2)	C15—N1—C19—C18	1.3 (4)
O3—Cd1—O2—C1	163.68 (19)	Cd1—N1—C19—C18	−175.1 (2)
N2—Cd1—O2—C1	−114.5 (2)	C15—N1—C19—C20	−177.9 (3)
N1—Cd1—O2—C1	−59.1 (3)	Cd1—N1—C19—C20	5.7 (3)
O7—Cd1—O2—C1	47.9 (2)	C17—C18—C19—N1	−0.2 (5)
O4—Cd1—O2—C1	141.5 (2)	C25—C18—C19—N1	179.5 (3)
O1—Cd1—O3—C5	85.7 (3)	C17—C18—C19—C20	179.0 (3)
N2—Cd1—O3—C5	−105.85 (18)	C25—C18—C19—C20	−1.3 (5)
N1—Cd1—O3—C5	−176.28 (18)	C24—N2—C20—C21	−1.6 (5)
O7—Cd1—O3—C5	94.65 (18)	Cd1—N2—C20—C21	175.1 (2)
O4—Cd1—O3—C5	−2.24 (16)	C24—N2—C20—C19	177.4 (3)
O2—Cd1—O3—C5	−29.5 (2)	Cd1—N2—C20—C19	−5.9 (3)
O1—Cd1—O4—C5	−156.55 (18)	N1—C19—C20—N2	0.1 (4)
O3—Cd1—O4—C5	2.24 (16)	C18—C19—C20—N2	−179.1 (3)
N2—Cd1—O4—C5	86.65 (18)	N1—C19—C20—C21	179.2 (3)
N1—Cd1—O4—C5	12.2 (2)	C18—C19—C20—C21	−0.1 (4)
O7—Cd1—O4—C5	−83.06 (18)	N2—C20—C21—C22	1.2 (5)
O2—Cd1—O4—C5	163.94 (19)	C19—C20—C21—C22	−177.8 (3)
Cd1—O2—C1—O1	−7.0 (3)	N2—C20—C21—C26	−179.9 (3)
Cd1—O2—C1—C2	169.4 (3)	C19—C20—C21—C26	1.1 (5)
Cd1—O1—C1—O2	8.0 (4)	C20—C21—C22—C23	−0.1 (6)
Cd1—O1—C1—C2	−168.4 (2)	C26—C21—C22—C23	−179.0 (4)
O2—C1—C2—C4	−16.4 (5)	C21—C22—C23—C24	−0.5 (7)
O1—C1—C2—C4	160.2 (3)	C20—N2—C24—C23	0.9 (6)
O2—C1—C2—C3	165.2 (3)	Cd1—N2—C24—C23	−175.4 (3)
O1—C1—C2—C3	−18.3 (4)	C22—C23—C24—N2	0.1 (7)
C4—C2—C3—C4i	0.5 (5)	C17—C18—C25—C26	−178.6 (4)
C1—C2—C3—C4i	179.0 (3)	C19—C18—C25—C26	1.7 (6)
C3—C2—C4—C3i	−0.5 (5)	C18—C25—C26—C21	−0.6 (6)
C1—C2—C4—C3i	−179.0 (3)	C22—C21—C26—C25	178.0 (4)
Cd1—O4—C5—O3	−4.0 (3)	C20—C21—C26—C25	−0.8 (6)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5···O6iv	0.82	1.92	2.728 (3)	167
O7—H7A···O2v	0.85	1.88	2.665 (3)	154
O7—H7B···O4v	0.85	2.28	3.019 (3)	146

Table 1

Selected bond lengths (Å)

Cd1—O1	2.284 (3)
Cd1—O3	2.357 (2)
Cd1—N2	2.358 (2)
Cd1—N1	2.362 (2)
Cd1—O7	2.375 (2)
Cd1—O4	2.377 (2)
Cd1—O2	2.601 (3)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5⋯O6i	0.82	1.92	2.728 (3)	167
O7—H7A⋯O2ii	0.85	1.88	2.665 (3)	154
O7—H7B⋯O4ii	0.85	2.28	3.019 (3)	146

Symmetry codes: (i) ; (ii) .