A novel one-dimensional coordination polymer with Cd²⁺ and diethylenetriaminepentaacetic acid

catena-Poly­[[[bis­[di­aqua(4,4′-bi­pyridine)­cadmium(II)]-bis­[μ-(N′′-carboxy­methyl­diethyl­enetri­amine-N,N,N′,N′′-tetra­ace­ta­to)­cadmium(II)]]-μ-4,4′-bi­pyridine] tetradecahydrate], [Cd₄­(C₁₄H₁₉N₃O₁₀)₂(C₁₀H₈N₂)₃(H₂O)₄]·14H₂O or [Cd₄(HD­TPA)₂(BPY)₃(H₂O)₄]·14H₂O, where BPY is 4,4′-bi­pyridine and HDTPA⁴⁻ is N′′-carboxy­methyl­diethyl­enetri­amine-N,N,N′,N′′-tetra­acetate, consists of a one-dimensional coordination polymer formed from a secondary building unit which comprises four Cd centres. The chain structure of the title compound was obtained by the use of a multidentate organic ligand, N,N,N′,N′′,N′′-diethyl­enetri­amine­penta­acetic acid (H₅DTPA), which forms multiple chelate rings with the Cd metal centres. An extended network is formed via hydrogen bonds.

S1. Comment

Crystal engineering of n-dimensional coordination polymers is an active field of research, exemplified by several recent reports of novel compounds with interesting architectures and promising applications (Chui et al., 1999; Kagan et al., 1999; Seo et al., 2000; Tabellion et al., 2001). 4,4'-Bipyridine (BPY) has been repeatedly and successfully employed in the syntheses of one-, two- and three-dimensional coordination polymers (Tao et al., 2000; Batten & Robson, 1998; Janiak, 1997; Zaworotko, 2001). HDETPA is a flexible organic ligand with several donor atoms able to coordinate to one or more metal centres (see, for example, Seccombe et al., 1975; Finnen et al., 1991). The formation of chelate complexes of HDETPA leads both to stable structures and to elimination of available metal coordination sites. HDETPA appears, therefore, to be a good ligand for controlling the dimensionality of coordination polymers. We believe the title compound, (I), to be the first example of such a material, in which HDETPA directs the formation of a one-dimensional coordination polymer with BPY acting as a spacer between metal centres. \sch

The crystal structure of (I) contains two crystallographically independent heptacoordinated Cd centres in distorted pentagonal-bipyramidal geometries (Fig. 1 and Table 1). The coordination sphere of atom Cd1 is completely occupied by the donor atoms (N and O) of one HDETPA ligand, which forms six five-membered chelate rings. The C31 carboxylate group establishes a bridge between atoms Cd1 and Cd2 [Cd1···Cd2 4.6757 (3) Å]. Atom Cd2 has two BPY ligands trans-coordinated in the axial sites and two water molecules (O21 and O22) in equatorial positions.

Compound (I) can be considered to arise from self-assembly of a tetrametallic secondary building unit (SBU) into a metal-organic chain along the crystallographic b direction (Fig. 2). The SBUs are connected by BPY molecules which adopt two different coordination modes. A bridging bidentate BPY molecule (N51/C51—C55) establishes a coordinative connection between two Cd2 metal centres across a centre of symmetry [Cd2···Cd2ⁱ 11.6715 (4) Å; symmetry code (i): 1 - x, -y, 1 - z], and a unidentate BPY molecule has its uncoordinated 4-pyridyl group (N42) hydrogen bonded to the coordinated water molecule (O22) of an ajacent SBU (Table 2).

The steric influence of two HDETPA ligands in the external part of the Cd1 SBU appears to direct the growth of the coordination polymer only through the core of the same SBU (BPY coordinated only to atom Cd2). Furthermore, tbe occupation of all the coordination sites around Cd1 by the HDETPA ligand prevents coordinative bridging between adjacent chains. Bridges between chains are established by an extensive hydrogen-bond network via seven water molecules included within the lattice (Fig. 3 and Table 2).

S2. Experimental

All chemicals were obtained from commercial sources and used as received. To a solution of Cd(NO₃)₂·4H₂O (0.325 g, Aldrich) in distilled water (6.15 g), 4,4'-bipyridyl (BPY, 0.160 g, Aldrich), N,N,N',N'',N''-diethylenetriaminepentaacetic acid (H₅DETPA, 0.399 g, Aldrich) and triethylamine (TEA, 0.416 g, Avocado) were added, and the mixture was stirred for 1 h at ambient temperature. The suspension was transferred to a Parr stainless steel Teflon-lined autoclave (21 ml) and placed inside a pre-heated oven at 418 K for a period of 24 h. The autoclave was then cooled slowly to 298 K at a rate of 5 K h^-1 before opening. The resulting colourless solution was allowed to evaporate slowly at ambient temperature over a period of one week, yielding colourless crystals of the title compound.

S3. Refinement

Anisotropic refinement of water molecule O7W in a single position resulted in a large prolate displacement ellipsoid, so the water molecule was modelled in two positions with respective site occupancy factors of 0.65 and 0.35. Both O7W and O7W' were refined with an isotropic displacement parameter. H atoms bound to C atoms were placed in calculated positions and allowed to ride during subsequent refinement, with U_iso(H) = 1.2U_eq(C). Atom H322, associated with the uncoordinated carboxyl group, was placed so as to give the best hydrogen-bond geometry to O4W (HFIX 83 in SHELXTL; Bruker, 2001). The H atoms of the water molecules were located in difference Fourier maps, and were refined with O—H distances restrained to 0.84 (1) Å and H···H distances restrained to 1.37 (1) Å; these restraints ensure a reasonable geometry for the water molecules. All H atoms bound to O were refined with U_iso(H) = 1.5U_eq(O).

Computing details

Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

Figures

	Fig. 1. A view of the asymmetric unit of (I) showing displacement ellipsoids at the 50% probability level. The symmetry-generated parts of one BPY unit are also shown [symmetry code: (i) 1 - x, -y, 1 - z]. H atoms have been omitted from the solvent water molecules for clarity; the remaining H atoms are shown as small spheres of arbitrary radii.
	Fig. 2. A perspective view of the one-dimensional coordination polymer of (I), made up from repetition of the tetrametallic secondary building unit along the b direction. H atoms have been omitted for clarity.
	Fig. 3. The hydrogen-bond network between two adjacent one-dimensional polymers in (I).

catena-Poly[[[bis[diaqua(4,4'-bipyridine)cadmium(II)]-bis[µ-(N''- carboxymethyldiethylenetriamine-N,N,N',N''-tetraacetato)cadmium(II)]]- µ-4,4'-bipyridine] tetradecahydrate]

Crystal data

[Cd4(C14H19N3O10)2(C10H8N2)3(H2O)4]·14H2O	Z = 1
Mr = 2021.12	F(000) = 1026
Triclinic, P1	Dx = 1.724 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.7107 Å
a = 10.2785 (2) Å	Cell parameters from 10839 reflections
b = 12.6674 (3) Å	θ = 1.0–27.5°
c = 16.2495 (5) Å	µ = 1.18 mm^−1
α = 71.693 (2)°	T = 180 K
β = 89.362 (2)°	Block, colourless
γ = 76.317 (2)°	0.28 × 0.23 × 0.18 mm
V = 1947.05 (9) Å^3

Data collection

Nonius KappaCCD diffractometer	8787 independent reflections
Radiation source: fine-focus sealed tube	7885 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
thin slice ω and ϕ scans	θmax = 27.5°, θmin = 3.6°
Absorption correction: multi-scan (SORTAV; Blessing, 1995)	h = −13→13
Tmin = 0.731, Tmax = 0.809	k = −15→16
19997 measured reflections	l = −18→21

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.072	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0279P)^2 + 1.7516P] where P = (Fo^2 + 2Fc^2)/3
8787 reflections	(Δ/σ)max = 0.001
565 parameters	Δρmax = 0.74 e Å^−3
36 restraints	Δρmin = −0.98 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.648867 (14)	−0.312231 (13)	0.177671 (10)	0.01485 (5)
Cd2	0.682088 (14)	−0.463850 (13)	0.480871 (10)	0.01404 (5)
O21	0.87533 (15)	−0.41265 (14)	0.41882 (10)	0.0174 (3)
H21A	0.884 (3)	−0.3505 (14)	0.4250 (15)	0.021*
H21B	0.873 (3)	−0.403 (2)	0.3648 (7)	0.021*
O22	0.84177 (17)	−0.49883 (19)	0.59525 (12)	0.0328 (5)
H22A	0.853 (3)	−0.509 (3)	0.6489 (8)	0.039*
H22B	0.9166 (16)	−0.512 (3)	0.5750 (16)	0.039*
O311	0.46335 (15)	−0.46610 (14)	0.41151 (10)	0.0196 (3)
O312	0.60152 (15)	−0.38758 (14)	0.32234 (10)	0.0174 (3)
O321	0.12412 (17)	−0.17960 (16)	0.22105 (15)	0.0369 (5)
O322	0.1722 (2)	−0.01083 (18)	0.1835 (2)	0.0720 (10)
H322	0.0905	0.0136	0.1665	0.108*
O331	0.63821 (17)	−0.13329 (15)	0.18029 (13)	0.0267 (4)
O332	0.74430 (17)	0.00484 (15)	0.15832 (13)	0.0285 (4)
O341	0.67200 (18)	−0.47279 (15)	0.13893 (12)	0.0257 (4)
O342	0.7016 (2)	−0.53693 (16)	0.02629 (13)	0.0359 (5)
O351	0.86585 (16)	−0.38736 (16)	0.24981 (11)	0.0262 (4)
O352	1.08075 (17)	−0.46121 (17)	0.23408 (12)	0.0309 (4)
N31	0.40150 (18)	−0.27527 (16)	0.19109 (12)	0.0161 (4)
N32	0.54908 (19)	−0.24818 (17)	0.02988 (13)	0.0179 (4)
N33	0.82239 (19)	−0.24576 (18)	0.08339 (13)	0.0198 (4)
N41	0.75547 (18)	−0.64388 (16)	0.47100 (13)	0.0181 (4)
N42	0.8955 (2)	−1.20672 (18)	0.43717 (15)	0.0237 (4)
N51	0.58981 (18)	−0.28255 (16)	0.48496 (13)	0.0162 (4)
C31	0.4883 (2)	−0.41144 (18)	0.33661 (14)	0.0139 (4)
C32	0.2041 (2)	−0.1206 (2)	0.20688 (17)	0.0234 (5)
C33	0.7323 (2)	−0.0880 (2)	0.15097 (16)	0.0207 (5)
C34	0.6548 (2)	−0.4600 (2)	0.05942 (16)	0.0217 (5)
C35	0.9656 (2)	−0.4001 (2)	0.20473 (16)	0.0216 (5)
C36	0.3828 (2)	−0.37554 (19)	0.26226 (15)	0.0168 (4)
H36A	0.3876	−0.4404	0.2397	0.020*
H36B	0.2927	−0.3566	0.2839	0.020*
C37	0.3561 (2)	−0.1681 (2)	0.21243 (16)	0.0195 (5)
H37A	0.3957	−0.1090	0.1726	0.023*
H37B	0.3918	−0.1817	0.2722	0.023*
C38	0.3426 (2)	−0.2670 (2)	0.10590 (15)	0.0205 (5)
H38A	0.2447	−0.2331	0.1019	0.025*
H38B	0.3565	−0.3449	0.1012	0.025*
C39	0.4055 (2)	−0.1939 (2)	0.03124 (15)	0.0209 (5)
H39A	0.3579	−0.1836	−0.0244	0.025*
H39B	0.3959	−0.1172	0.0375	0.025*
C41	0.7761 (3)	−0.6621 (2)	0.39427 (17)	0.0250 (5)
H41A	0.7707	−0.5977	0.3437	0.030*
C42	0.8048 (3)	−0.7697 (2)	0.38533 (17)	0.0266 (5)
H42A	0.8188	−0.7779	0.3295	0.032*
C43	0.8135 (2)	−0.86681 (19)	0.45806 (16)	0.0173 (5)
C44	0.7927 (2)	−0.8475 (2)	0.53772 (16)	0.0217 (5)
H44A	0.7970	−0.9102	0.5894	0.026*
C45	0.7661 (2)	−0.7372 (2)	0.54111 (16)	0.0224 (5)
H45A	0.7545	−0.7266	0.5963	0.027*
C46	0.8434 (2)	−0.9847 (2)	0.45113 (16)	0.0182 (5)
C47	0.8683 (3)	−1.0042 (2)	0.37174 (17)	0.0250 (5)
H47A	0.8676	−0.9417	0.3206	0.030*
C48	0.8940 (3)	−1.1145 (2)	0.36787 (18)	0.0266 (5)
H48A	0.9116	−1.1256	0.3133	0.032*
C49	0.8728 (2)	−1.1883 (2)	0.51314 (17)	0.0227 (5)
H49A	0.8748	−1.2526	0.5633	0.027*
C51	0.5839 (2)	−0.1896 (2)	0.41490 (15)	0.0172 (4)
H51A	0.6058	−0.2008	0.3608	0.021*
C52	0.5475 (2)	−0.07851 (19)	0.41781 (15)	0.0169 (4)
H52A	0.5432	−0.0156	0.3664	0.020*
C53	0.5169 (2)	−0.05921 (19)	0.49672 (15)	0.0158 (4)
C54	0.5205 (2)	−0.1557 (2)	0.56862 (16)	0.0192 (5)
H54A	0.4984	−0.1471	0.6235	0.023*
C55	0.5562 (2)	−0.2638 (2)	0.56025 (16)	0.0192 (5)
H55A	0.5571	−0.3281	0.6101	0.023*
C310	0.6228 (2)	−0.1643 (2)	−0.02170 (16)	0.0224 (5)
H31C	0.6007	−0.0946	−0.0038	0.027*
H31D	0.5943	−0.1416	−0.0841	0.027*
C311	0.7732 (2)	−0.2160 (2)	−0.00828 (16)	0.0250 (5)
H31E	0.7948	−0.2859	−0.0259	0.030*
H31F	0.8199	−0.1604	−0.0458	0.030*
C312	0.5671 (2)	−0.3474 (2)	−0.00185 (16)	0.0231 (5)
H31G	0.6077	−0.3289	−0.0585	0.028*
H31H	0.4776	−0.3593	−0.0119	0.028*
C313	0.8432 (2)	−0.1462 (2)	0.10481 (17)	0.0244 (5)
H31I	0.8561	−0.0881	0.0502	0.029*
H31J	0.9278	−0.1710	0.1419	0.029*
C314	0.9446 (2)	−0.3406 (2)	0.10707 (16)	0.0223 (5)
H31A	1.0234	−0.3101	0.0860	0.027*
H31B	0.9376	−0.3972	0.0780	0.027*
C410	0.8465 (2)	−1.0806 (2)	0.52295 (17)	0.0216 (5)
H41B	0.8306	−1.0724	0.5786	0.026*
O1W	0.5397 (2)	0.13178 (18)	0.22671 (14)	0.0344 (4)
H1A	0.596 (3)	0.094 (2)	0.202 (2)	0.052*
H1B	0.557 (3)	0.1960 (15)	0.219 (2)	0.052*
O2W	0.5443 (2)	0.34586 (17)	0.23263 (14)	0.0375 (5)
H2A	0.4687 (15)	0.375 (3)	0.207 (2)	0.056*
H2B	0.599 (2)	0.384 (2)	0.210 (2)	0.056*
O3W	0.2939 (2)	0.45492 (19)	0.15119 (14)	0.0376 (5)
H3A	0.224 (2)	0.489 (3)	0.1695 (18)	0.056*
H3B	0.285 (3)	0.479 (3)	0.0964 (6)	0.056*
O4W	−0.05181 (19)	0.09399 (18)	0.11464 (19)	0.0489 (6)
H4A	−0.118 (3)	0.063 (3)	0.127 (3)	0.073*
H4B	−0.067 (4)	0.150 (2)	0.134 (3)	0.073*
O5W	0.2800 (2)	0.1179 (2)	0.26520 (18)	0.0543 (6)
H5A	0.258 (4)	0.075 (3)	0.240 (3)	0.081*
H5B	0.357 (2)	0.126 (4)	0.251 (3)	0.081*
O6W	0.0616 (3)	0.2998 (2)	0.2579 (2)	0.0584 (7)
H6A	0.133 (3)	0.261 (3)	0.245 (3)	0.088*
H6B	0.072 (4)	0.3653 (18)	0.253 (3)	0.088*
O7W	−0.1332 (4)	0.2783 (3)	0.1595 (3)	0.0490 (9)*	0.67
H7A	−0.066 (5)	0.304 (6)	0.163 (4)	0.074*	0.67
H7B	−0.166 (6)	0.306 (5)	0.1075 (15)	0.074*	0.67
O7W'	−0.0782 (7)	0.3029 (6)	0.1062 (5)	0.0450 (16)*	0.33
H7A'	−0.082 (12)	0.297 (13)	0.159 (2)	0.068*	0.33
H7B'	−0.144 (8)	0.355 (7)	0.078 (7)	0.068*	0.33

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.01507 (8)	0.01580 (9)	0.01290 (9)	−0.00351 (6)	0.00034 (6)	−0.00371 (7)
Cd2	0.01525 (8)	0.01057 (9)	0.01540 (9)	−0.00144 (6)	0.00005 (6)	−0.00415 (7)
O21	0.0203 (8)	0.0177 (8)	0.0149 (8)	−0.0056 (6)	0.0009 (6)	−0.0054 (7)
O22	0.0171 (8)	0.0602 (14)	0.0177 (9)	−0.0030 (8)	0.0003 (7)	−0.0125 (9)
O311	0.0193 (8)	0.0205 (9)	0.0156 (8)	−0.0045 (6)	0.0016 (6)	−0.0013 (7)
O312	0.0161 (7)	0.0196 (8)	0.0156 (8)	−0.0059 (6)	0.0009 (6)	−0.0034 (7)
O321	0.0175 (8)	0.0263 (10)	0.0592 (14)	−0.0054 (7)	0.0049 (9)	−0.0031 (10)
O322	0.0235 (10)	0.0199 (11)	0.162 (3)	0.0012 (8)	−0.0143 (14)	−0.0187 (15)
O331	0.0236 (8)	0.0244 (10)	0.0384 (11)	−0.0106 (7)	0.0102 (8)	−0.0157 (8)
O332	0.0278 (9)	0.0219 (9)	0.0387 (11)	−0.0100 (7)	0.0033 (8)	−0.0107 (8)
O341	0.0376 (10)	0.0170 (9)	0.0208 (9)	−0.0038 (7)	−0.0031 (7)	−0.0057 (7)
O342	0.0510 (12)	0.0244 (10)	0.0304 (11)	0.0018 (9)	0.0013 (9)	−0.0144 (9)
O351	0.0180 (8)	0.0409 (11)	0.0157 (9)	−0.0023 (7)	0.0027 (7)	−0.0074 (8)
O352	0.0200 (8)	0.0445 (12)	0.0207 (10)	0.0043 (8)	−0.0008 (7)	−0.0090 (9)
N31	0.0180 (9)	0.0135 (9)	0.0143 (10)	−0.0022 (7)	−0.0020 (7)	−0.0020 (8)
N32	0.0198 (9)	0.0159 (10)	0.0162 (10)	−0.0028 (7)	−0.0004 (7)	−0.0037 (8)
N33	0.0196 (9)	0.0217 (11)	0.0176 (10)	−0.0039 (8)	0.0013 (8)	−0.0067 (8)
N41	0.0183 (9)	0.0129 (10)	0.0212 (11)	−0.0010 (7)	−0.0004 (8)	−0.0047 (8)
N42	0.0207 (10)	0.0186 (11)	0.0337 (12)	−0.0040 (8)	−0.0003 (9)	−0.0117 (9)
N51	0.0174 (9)	0.0119 (9)	0.0197 (10)	−0.0025 (7)	0.0009 (7)	−0.0064 (8)
C31	0.0183 (10)	0.0087 (10)	0.0141 (11)	−0.0009 (8)	0.0011 (8)	−0.0046 (8)
C32	0.0199 (11)	0.0192 (12)	0.0285 (14)	−0.0008 (9)	−0.0014 (10)	−0.0069 (10)
C33	0.0207 (11)	0.0190 (12)	0.0211 (12)	−0.0055 (9)	−0.0027 (9)	−0.0040 (10)
C34	0.0238 (11)	0.0188 (12)	0.0229 (13)	−0.0057 (9)	0.0015 (9)	−0.0069 (10)
C35	0.0197 (11)	0.0272 (13)	0.0189 (12)	−0.0040 (9)	0.0011 (9)	−0.0101 (10)
C36	0.0176 (10)	0.0157 (11)	0.0168 (11)	−0.0064 (8)	0.0008 (9)	−0.0032 (9)
C37	0.0164 (10)	0.0172 (12)	0.0238 (13)	−0.0030 (9)	−0.0009 (9)	−0.0058 (10)
C38	0.0184 (11)	0.0233 (13)	0.0177 (12)	−0.0047 (9)	−0.0049 (9)	−0.0036 (10)
C39	0.0193 (11)	0.0212 (12)	0.0159 (12)	0.0004 (9)	−0.0028 (9)	−0.0011 (10)
C41	0.0339 (13)	0.0162 (12)	0.0198 (13)	−0.0022 (10)	0.0051 (10)	−0.0015 (10)
C42	0.0395 (14)	0.0197 (13)	0.0206 (13)	−0.0044 (11)	0.0057 (11)	−0.0086 (10)
C43	0.0143 (10)	0.0140 (11)	0.0225 (12)	−0.0016 (8)	−0.0012 (9)	−0.0058 (9)
C44	0.0285 (12)	0.0145 (12)	0.0194 (12)	−0.0022 (9)	0.0020 (10)	−0.0039 (10)
C45	0.0299 (12)	0.0181 (12)	0.0180 (12)	−0.0020 (10)	0.0024 (10)	−0.0069 (10)
C46	0.0158 (10)	0.0161 (11)	0.0222 (12)	−0.0028 (8)	−0.0015 (9)	−0.0064 (9)
C47	0.0316 (13)	0.0193 (13)	0.0238 (13)	−0.0055 (10)	0.0047 (10)	−0.0073 (10)
C48	0.0308 (13)	0.0244 (14)	0.0275 (14)	−0.0068 (10)	0.0049 (11)	−0.0126 (11)
C49	0.0235 (11)	0.0165 (12)	0.0271 (14)	−0.0050 (9)	−0.0024 (10)	−0.0055 (10)
C51	0.0176 (10)	0.0171 (11)	0.0176 (12)	−0.0034 (8)	0.0001 (9)	−0.0072 (9)
C52	0.0180 (10)	0.0128 (11)	0.0178 (12)	−0.0014 (8)	−0.0005 (8)	−0.0038 (9)
C53	0.0130 (9)	0.0144 (11)	0.0194 (12)	−0.0022 (8)	−0.0002 (8)	−0.0053 (9)
C54	0.0239 (11)	0.0161 (12)	0.0181 (12)	−0.0035 (9)	0.0050 (9)	−0.0072 (9)
C55	0.0233 (11)	0.0129 (11)	0.0194 (12)	−0.0033 (9)	0.0027 (9)	−0.0031 (9)
C310	0.0234 (12)	0.0226 (13)	0.0170 (12)	−0.0051 (9)	−0.0004 (9)	−0.0009 (10)
C311	0.0238 (12)	0.0334 (15)	0.0144 (12)	−0.0073 (10)	0.0029 (9)	−0.0029 (11)
C312	0.0274 (12)	0.0243 (13)	0.0179 (12)	−0.0048 (10)	−0.0012 (10)	−0.0081 (10)
C313	0.0211 (11)	0.0257 (13)	0.0276 (14)	−0.0090 (10)	0.0037 (10)	−0.0081 (11)
C314	0.0177 (11)	0.0272 (13)	0.0186 (12)	−0.0005 (9)	0.0026 (9)	−0.0065 (10)
C410	0.0236 (11)	0.0185 (12)	0.0232 (13)	−0.0043 (9)	−0.0013 (9)	−0.0081 (10)
O1W	0.0376 (11)	0.0290 (11)	0.0377 (12)	−0.0071 (9)	0.0093 (9)	−0.0132 (9)
O2W	0.0397 (11)	0.0293 (11)	0.0389 (12)	−0.0086 (9)	0.0002 (9)	−0.0042 (9)
O3W	0.0363 (11)	0.0413 (13)	0.0315 (11)	0.0031 (9)	0.0046 (9)	−0.0161 (10)
O4W	0.0246 (10)	0.0245 (11)	0.094 (2)	−0.0059 (8)	0.0037 (11)	−0.0137 (12)
O5W	0.0392 (12)	0.0708 (19)	0.0600 (17)	−0.0130 (12)	0.0026 (11)	−0.0313 (14)
O6W	0.0585 (15)	0.0428 (15)	0.0732 (19)	−0.0155 (12)	0.0039 (14)	−0.0153 (14)

Geometric parameters (Å, º)

Cd1—O331	2.2571 (17)	C38—H38B	0.990
Cd1—O341	2.2720 (17)	C39—H39A	0.990
Cd1—O312	2.3363 (16)	C39—H39B	0.990
Cd1—O351	2.3679 (17)	C41—C42	1.378 (4)
Cd1—N32	2.432 (2)	C41—H41A	0.950
Cd1—N33	2.4650 (19)	C42—C43	1.398 (3)
Cd1—N31	2.4940 (18)	C42—H42A	0.950
Cd2—N41	2.2822 (19)	C43—C44	1.396 (3)
Cd2—N51	2.2896 (18)	C43—C46	1.492 (3)
Cd2—O21	2.3530 (15)	C44—C45	1.377 (3)
Cd2—O22	2.3561 (18)	C44—H44A	0.950
Cd2—O311^i	2.3822 (15)	C45—H45A	0.950
Cd2—O312	2.5221 (16)	C46—C410	1.390 (3)
Cd2—O311	2.5363 (16)	C46—C47	1.398 (3)
O21—H21A	0.85 (1)	C47—C48	1.380 (4)
O21—H21B	0.85 (1)	C47—H47A	0.950
O22—H22A	0.85 (1)	C48—H48A	0.950
O22—H22B	0.83 (1)	C49—C410	1.386 (3)
O311—C31	1.255 (3)	C49—H49A	0.950
O311—Cd2^i	2.3822 (15)	C51—C52	1.384 (3)
O312—C31	1.271 (3)	C51—H51A	0.950
O321—C32	1.211 (3)	C52—C53	1.398 (3)
O322—C32	1.281 (3)	C52—H52A	0.950
O322—H322	0.840	C53—C54	1.394 (3)
O331—C33	1.254 (3)	C53—C53^ii	1.495 (4)
O332—C33	1.253 (3)	C54—C55	1.381 (3)
O341—C34	1.260 (3)	C54—H54A	0.950
O342—C34	1.255 (3)	C55—H55A	0.950
O351—C35	1.262 (3)	C310—C311	1.518 (3)
O352—C35	1.255 (3)	C310—H31C	0.990
N31—C37	1.474 (3)	C310—H31D	0.990
N31—C36	1.475 (3)	C311—H31E	0.990
N31—C38	1.480 (3)	C311—H31F	0.990
N32—C312	1.474 (3)	C312—H31G	0.990
N32—C39	1.476 (3)	C312—H31H	0.990
N32—C310	1.487 (3)	C313—H31I	0.990
N33—C313	1.471 (3)	C313—H31J	0.990
N33—C314	1.475 (3)	C314—H31A	0.990
N33—C311	1.480 (3)	C314—H31B	0.990
N41—C45	1.343 (3)	C410—H41B	0.950
N41—C41	1.344 (3)	O1W—H1A	0.84 (3)
N42—C49	1.335 (3)	O1W—H1B	0.84 (3)
N42—C48	1.341 (3)	O2W—H2A	0.83 (3)
N51—C55	1.344 (3)	O2W—H2B	0.84 (3)
N51—C51	1.346 (3)	O3W—H3A	0.85 (3)
C31—C36	1.514 (3)	O3W—H3B	0.844 (10)
C32—C37	1.528 (3)	O4W—H4A	0.85 (3)
C33—C313	1.529 (3)	O4W—H4B	0.85 (3)
C34—C312	1.535 (3)	O5W—H5A	0.84 (4)
C35—C314	1.521 (3)	O5W—H5B	0.85 (3)
C36—H36A	0.990	O6W—H6A	0.85 (4)
C36—H36B	0.990	O6W—H6B	0.84 (3)
C37—H37A	0.990	O7W—H7A	0.84 (1)
C37—H37B	0.990	O7W—H7B	0.85 (1)
C38—C39	1.519 (3)	O7W'—H7A'	0.84 (1)
C38—H38A	0.990	O7W'—H7B'	0.84 (1)
O331—Cd1—O341	165.17 (7)	H36A—C36—H36B	107.9
O331—Cd1—O312	96.41 (6)	N31—C37—C32	115.46 (19)
O341—Cd1—O312	98.42 (6)	N31—C37—H37A	108.4
O331—Cd1—O351	93.32 (7)	C32—C37—H37A	108.4
O341—Cd1—O351	89.70 (6)	N31—C37—H37B	108.4
O312—Cd1—O351	77.66 (5)	C32—C37—H37B	108.4
O331—Cd1—N32	94.37 (7)	H37A—C37—H37B	107.5
O341—Cd1—N32	73.91 (6)	N31—C38—C39	111.47 (19)
O312—Cd1—N32	141.99 (6)	N31—C38—H38A	109.3
O351—Cd1—N32	137.89 (6)	C39—C38—H38A	109.3
O331—Cd1—N33	74.30 (6)	N31—C38—H38B	109.3
O341—Cd1—N33	93.47 (7)	C39—C38—H38B	109.3
O312—Cd1—N33	143.62 (6)	H38A—C38—H38B	108.0
O351—Cd1—N33	68.11 (6)	N32—C39—C38	110.85 (19)
N32—Cd1—N33	74.37 (6)	N32—C39—H39A	109.5
O331—Cd1—N31	88.64 (6)	C38—C39—H39A	109.5
O341—Cd1—N31	96.67 (6)	N32—C39—H39B	109.5
O312—Cd1—N31	69.55 (6)	C38—C39—H39B	109.5
O351—Cd1—N31	147.16 (6)	H39A—C39—H39B	108.1
N32—Cd1—N31	74.41 (6)	N41—C41—C42	123.2 (2)
N33—Cd1—N31	142.90 (6)	N41—C41—H41A	118.4
N41—Cd2—N51	174.70 (6)	C42—C41—H41A	118.4
N41—Cd2—O21	91.04 (6)	C41—C42—C43	120.2 (2)
N51—Cd2—O21	92.44 (6)	C41—C42—H42A	119.9
N41—Cd2—O22	93.31 (7)	C43—C42—H42A	119.9
N51—Cd2—O22	91.56 (7)	C44—C43—C42	116.4 (2)
O21—Cd2—O22	72.32 (6)	C44—C43—C46	121.7 (2)
N41—Cd2—O311^i	89.23 (6)	C42—C43—C46	121.9 (2)
N51—Cd2—O311^i	88.88 (6)	C45—C44—C43	119.7 (2)
O21—Cd2—O311^i	159.83 (6)	C45—C44—H44A	120.1
O22—Cd2—O311^i	87.53 (6)	C43—C44—H44A	120.1
N41—Cd2—O312	90.19 (6)	N41—C45—C44	123.9 (2)
N51—Cd2—O312	86.48 (6)	N41—C45—H45A	118.1
O21—Cd2—O312	80.03 (5)	C44—C45—H45A	118.1
O22—Cd2—O312	152.17 (6)	C410—C46—C47	116.5 (2)
O311^i—Cd2—O312	120.14 (5)	C410—C46—C43	121.8 (2)
N41—Cd2—O311	84.44 (6)	C47—C46—C43	121.6 (2)
N51—Cd2—O311	90.26 (6)	C48—C47—C46	119.9 (2)
O21—Cd2—O311	131.14 (5)	C48—C47—H47A	120.1
O22—Cd2—O311	156.37 (6)	C46—C47—H47A	120.1
O311^i—Cd2—O311	68.94 (6)	N42—C48—C47	123.4 (2)
O312—Cd2—O311	51.46 (5)	N42—C48—H48A	118.3
Cd2—O21—H21A	111.6 (17)	C47—C48—H48A	118.3
Cd2—O21—H21B	111.5 (17)	N42—C49—C410	123.6 (2)
H21A—O21—H21B	107.2 (15)	N42—C49—H49A	118.2
Cd2—O22—H22A	144.5 (18)	C410—C49—H49A	118.2
Cd2—O22—H22B	105.9 (18)	N51—C51—C52	123.2 (2)
H22A—O22—H22B	109.2 (16)	N51—C51—H51A	118.4
C31—O311—Cd2^i	153.74 (14)	C52—C51—H51A	118.4
C31—O311—Cd2	93.56 (13)	C51—C52—C53	119.8 (2)
Cd2^i—O311—Cd2	111.06 (6)	C51—C52—H52A	120.1
C31—O312—Cd1	117.54 (14)	C53—C52—H52A	120.1
C31—O312—Cd2	93.82 (13)	C54—C53—C52	116.7 (2)
Cd1—O312—Cd2	148.44 (7)	C54—C53—C53^ii	122.0 (3)
C32—O322—H322	109.5	C52—C53—C53^ii	121.4 (3)
C33—O331—Cd1	118.44 (15)	C55—C54—C53	120.1 (2)
C34—O341—Cd1	117.60 (15)	C55—C54—H54A	120.0
C35—O351—Cd1	118.38 (15)	C53—C54—H54A	120.0
C37—N31—C36	111.78 (18)	N51—C55—C54	123.2 (2)
C37—N31—C38	112.51 (18)	N51—C55—H55A	118.4
C36—N31—C38	113.05 (18)	C54—C55—H55A	118.4
C37—N31—Cd1	108.44 (12)	N32—C310—C311	110.7 (2)
C36—N31—Cd1	104.77 (12)	N32—C310—H31C	109.5
C38—N31—Cd1	105.69 (13)	C311—C310—H31C	109.5
C312—N32—C39	111.29 (18)	N32—C310—H31D	109.5
C312—N32—C310	111.08 (18)	C311—C310—H31D	109.5
C39—N32—C310	111.74 (18)	H31C—C310—H31D	108.1
C312—N32—Cd1	109.33 (14)	N33—C311—C310	111.74 (19)
C39—N32—Cd1	107.76 (14)	N33—C311—H31E	109.3
C310—N32—Cd1	105.39 (14)	C310—C311—H31E	109.3
C313—N33—C314	110.81 (19)	N33—C311—H31F	109.3
C313—N33—C311	112.6 (2)	C310—C311—H31F	109.3
C314—N33—C311	112.11 (19)	H31E—C311—H31F	107.9
C313—N33—Cd1	105.59 (14)	N32—C312—C34	114.8 (2)
C314—N33—Cd1	106.77 (14)	N32—C312—H31G	108.6
C311—N33—Cd1	108.54 (13)	C34—C312—H31G	108.6
C45—N41—C41	116.6 (2)	N32—C312—H31H	108.6
C45—N41—Cd2	121.02 (16)	C34—C312—H31H	108.6
C41—N41—Cd2	122.01 (16)	H31G—C312—H31H	107.5
C49—N42—C48	116.8 (2)	N33—C313—C33	116.94 (19)
C55—N51—C51	116.99 (19)	N33—C313—H31I	108.1
C55—N51—Cd2	121.05 (15)	C33—C313—H31I	108.1
C51—N51—Cd2	121.37 (15)	N33—C313—H31J	108.1
O311—C31—O312	120.8 (2)	C33—C313—H31J	108.1
O311—C31—C36	119.36 (19)	H31I—C313—H31J	107.3
O312—C31—C36	119.82 (19)	N33—C314—C35	111.88 (19)
O321—C32—O322	124.4 (2)	N33—C314—H31A	109.2
O321—C32—C37	124.0 (2)	C35—C314—H31A	109.2
O322—C32—C37	111.6 (2)	N33—C314—H31B	109.2
O332—C33—O331	123.6 (2)	C35—C314—H31B	109.2
O332—C33—C313	115.5 (2)	H31A—C314—H31B	107.9
O331—C33—C313	120.9 (2)	C49—C410—C46	119.8 (2)
O342—C34—O341	123.6 (2)	C49—C410—H41B	120.1
O342—C34—C312	116.3 (2)	C46—C410—H41B	120.1
O341—C34—C312	120.1 (2)	H1A—O1W—H1B	109 (2)
O352—C35—O351	124.9 (2)	H2A—O2W—H2B	111 (2)
O352—C35—C314	117.1 (2)	H3A—O3W—H3B	108 (2)
O351—C35—C314	118.0 (2)	H4A—O4W—H4B	107 (2)
N31—C36—C31	111.70 (17)	H5A—O5W—H5B	108 (2)
N31—C36—H36A	109.3	H6A—O6W—H6B	108 (2)
C31—C36—H36A	109.3	H7A—O7W—H7B	108 (2)
N31—C36—H36B	109.3	H7A'—O7W'—H7B'	109 (2)
C31—C36—H36B	109.3
N41—Cd2—O311—C31	−98.00 (13)	N31—Cd1—N33—C311	−39.1 (2)
N51—Cd2—O311—C31	81.98 (13)	O21—Cd2—N41—C45	125.64 (18)
O21—Cd2—O311—C31	−11.49 (16)	O22—Cd2—N41—C45	53.29 (18)
O22—Cd2—O311—C31	176.46 (16)	O311^i—Cd2—N41—C45	−34.19 (18)
O311^i—Cd2—O311—C31	170.68 (17)	O312—Cd2—N41—C45	−154.33 (18)
O312—Cd2—O311—C31	−3.31 (11)	O311—Cd2—N41—C45	−103.11 (18)
N41—Cd2—O311—Cd2^i	91.32 (8)	O21—Cd2—N41—C41	−61.65 (18)
N51—Cd2—O311—Cd2^i	−88.70 (7)	O22—Cd2—N41—C41	−134.00 (18)
O21—Cd2—O311—Cd2^i	177.83 (6)	O311^i—Cd2—N41—C41	138.52 (18)
O22—Cd2—O311—Cd2^i	5.78 (19)	O312—Cd2—N41—C41	18.38 (18)
O311^i—Cd2—O311—Cd2^i	0.0	O311—Cd2—N41—C41	69.60 (18)
O312—Cd2—O311—Cd2^i	−173.99 (10)	O21—Cd2—N51—C55	−121.94 (17)
O331—Cd1—O312—C31	109.79 (15)	O22—Cd2—N51—C55	−49.58 (17)
O341—Cd1—O312—C31	−70.37 (15)	O311^i—Cd2—N51—C55	37.92 (17)
O351—Cd1—O312—C31	−158.20 (16)	O312—Cd2—N51—C55	158.21 (17)
N32—Cd1—O312—C31	4.2 (2)	O311—Cd2—N51—C55	106.86 (17)
N33—Cd1—O312—C31	−178.07 (14)	O21—Cd2—N51—C51	48.92 (17)
N31—Cd1—O312—C31	23.65 (14)	O22—Cd2—N51—C51	121.29 (17)
O331—Cd1—O312—Cd2	−77.16 (14)	O311^i—Cd2—N51—C51	−151.21 (17)
O341—Cd1—O312—Cd2	102.68 (14)	O312—Cd2—N51—C51	−30.92 (16)
O351—Cd1—O312—Cd2	14.85 (14)	O311—Cd2—N51—C51	−82.28 (16)
N32—Cd1—O312—Cd2	177.28 (11)	Cd2^i—O311—C31—O312	166.0 (2)
N33—Cd1—O312—Cd2	−5.0 (2)	Cd2—O311—C31—O312	6.0 (2)
N31—Cd1—O312—Cd2	−163.30 (16)	Cd2^i—O311—C31—C36	−15.1 (5)
N41—Cd2—O312—C31	86.00 (13)	Cd2—O311—C31—C36	−175.11 (17)
N51—Cd2—O312—C31	−89.88 (13)	Cd1—O312—C31—O311	170.34 (15)
O21—Cd2—O312—C31	177.02 (13)	Cd2—O312—C31—O311	−6.0 (2)
O22—Cd2—O312—C31	−176.54 (14)	Cd1—O312—C31—C36	−8.6 (2)
O311^i—Cd2—O312—C31	−3.22 (14)	Cd2—O312—C31—C36	175.08 (17)
O311—Cd2—O312—C31	3.27 (11)	Cd1—O331—C33—O332	−171.47 (19)
N41—Cd2—O312—Cd1	−87.83 (14)	Cd1—O331—C33—C313	7.1 (3)
N51—Cd2—O312—Cd1	96.29 (14)	Cd1—O341—C34—O342	158.0 (2)
O21—Cd2—O312—Cd1	3.19 (14)	Cd1—O341—C34—C312	−24.9 (3)
O22—Cd2—O312—Cd1	9.6 (2)	Cd1—O351—C35—O352	−163.1 (2)
O311^i—Cd2—O312—Cd1	−177.05 (12)	Cd1—O351—C35—C314	14.6 (3)
O311—Cd2—O312—Cd1	−170.56 (17)	C37—N31—C36—C31	−76.1 (2)
O341—Cd1—O331—C33	−48.6 (3)	C38—N31—C36—C31	155.76 (18)
O312—Cd1—O331—C33	130.80 (18)	Cd1—N31—C36—C31	41.17 (19)
O351—Cd1—O331—C33	52.86 (18)	O311—C31—C36—N31	155.75 (19)
N32—Cd1—O331—C33	−85.71 (18)	O312—C31—C36—N31	−25.3 (3)
N33—Cd1—O331—C33	−13.29 (18)	C36—N31—C37—C32	−75.7 (2)
N31—Cd1—O331—C33	−159.95 (19)	C38—N31—C37—C32	52.8 (3)
O331—Cd1—O341—C34	−23.6 (3)	Cd1—N31—C37—C32	169.31 (17)
O312—Cd1—O341—C34	157.04 (17)	O321—C32—C37—N31	30.7 (4)
O351—Cd1—O341—C34	−125.48 (17)	O322—C32—C37—N31	−147.8 (3)
N32—Cd1—O341—C34	15.20 (16)	C37—N31—C38—C39	73.5 (2)
N33—Cd1—O341—C34	−57.44 (17)	C36—N31—C38—C39	−158.68 (19)
N31—Cd1—O341—C34	86.81 (17)	Cd1—N31—C38—C39	−44.6 (2)
O331—Cd1—O351—C35	−99.17 (19)	C312—N32—C39—C38	74.0 (2)
O341—Cd1—O351—C35	66.30 (19)	C310—N32—C39—C38	−161.17 (19)
O312—Cd1—O351—C35	164.99 (19)	Cd1—N32—C39—C38	−45.8 (2)
N32—Cd1—O351—C35	1.1 (2)	N31—C38—C39—N32	64.8 (3)
N33—Cd1—O351—C35	−27.56 (18)	C45—N41—C41—C42	1.0 (4)
N31—Cd1—O351—C35	168.19 (16)	Cd2—N41—C41—C42	−172.0 (2)
O331—Cd1—N31—C37	−11.09 (14)	N41—C41—C42—C43	0.1 (4)
O341—Cd1—N31—C37	−177.21 (14)	C41—C42—C43—C44	−0.5 (4)
O312—Cd1—N31—C37	86.26 (14)	C41—C42—C43—C46	179.6 (2)
O351—Cd1—N31—C37	82.93 (18)	C42—C43—C44—C45	−0.3 (3)
N32—Cd1—N31—C37	−106.01 (15)	C46—C43—C44—C45	179.7 (2)
N33—Cd1—N31—C37	−72.40 (18)	C41—N41—C45—C44	−1.8 (4)
O331—Cd1—N31—C36	−130.60 (14)	Cd2—N41—C45—C44	171.25 (18)
O341—Cd1—N31—C36	63.29 (14)	C43—C44—C45—N41	1.5 (4)
O312—Cd1—N31—C36	−33.24 (13)	C44—C43—C46—C410	2.7 (3)
O351—Cd1—N31—C36	−36.58 (19)	C42—C43—C46—C410	−177.3 (2)
N32—Cd1—N31—C36	134.49 (14)	C44—C43—C46—C47	−177.9 (2)
N33—Cd1—N31—C36	168.10 (13)	C42—C43—C46—C47	2.0 (3)
O331—Cd1—N31—C38	109.76 (14)	C410—C46—C47—C48	0.1 (3)
O341—Cd1—N31—C38	−56.35 (14)	C43—C46—C47—C48	−179.2 (2)
O312—Cd1—N31—C38	−152.89 (15)	C49—N42—C48—C47	−1.1 (4)
O351—Cd1—N31—C38	−156.22 (14)	C46—C47—C48—N42	0.6 (4)
N32—Cd1—N31—C38	14.84 (13)	C48—N42—C49—C410	1.0 (3)
N33—Cd1—N31—C38	48.46 (18)	C55—N51—C51—C52	1.0 (3)
O331—Cd1—N32—C312	167.58 (14)	Cd2—N51—C51—C52	−170.20 (16)
O341—Cd1—N32—C312	−3.17 (14)	N51—C51—C52—C53	1.1 (3)
O312—Cd1—N32—C312	−86.19 (17)	C51—C52—C53—C54	−2.3 (3)
O351—Cd1—N32—C312	67.73 (17)	C51—C52—C53—C53^ii	177.3 (2)
N33—Cd1—N32—C312	95.23 (15)	C52—C53—C54—C55	1.6 (3)
N31—Cd1—N32—C312	−105.06 (15)	C53^ii—C53—C54—C55	−178.0 (2)
O331—Cd1—N32—C39	−71.33 (15)	C51—N51—C55—C54	−1.9 (3)
O341—Cd1—N32—C39	117.92 (15)	Cd2—N51—C55—C54	169.39 (17)
O312—Cd1—N32—C39	34.91 (19)	C53—C54—C55—N51	0.6 (4)
O351—Cd1—N32—C39	−171.18 (13)	C312—N32—C310—C311	−65.8 (2)
N33—Cd1—N32—C39	−143.68 (15)	C39—N32—C310—C311	169.3 (2)
N31—Cd1—N32—C39	16.04 (14)	Cd1—N32—C310—C311	52.5 (2)
O331—Cd1—N32—C310	48.12 (14)	C313—N33—C311—C310	−81.4 (2)
O341—Cd1—N32—C310	−122.64 (15)	C314—N33—C311—C310	152.8 (2)
O312—Cd1—N32—C310	154.35 (13)	Cd1—N33—C311—C310	35.1 (2)
O351—Cd1—N32—C310	−51.74 (18)	N32—C310—C311—N33	−62.3 (3)
N33—Cd1—N32—C310	−24.23 (14)	C39—N32—C312—C34	−125.4 (2)
N31—Cd1—N32—C310	135.48 (15)	C310—N32—C312—C34	109.4 (2)
O331—Cd1—N33—C313	16.25 (14)	Cd1—N32—C312—C34	−6.5 (2)
O341—Cd1—N33—C313	−172.27 (15)	O342—C34—C312—N32	−161.7 (2)
O312—Cd1—N33—C313	−63.03 (19)	O341—C34—C312—N32	21.1 (3)
O351—Cd1—N33—C313	−83.99 (15)	C314—N33—C313—C33	−134.3 (2)
N32—Cd1—N33—C313	115.50 (15)	C311—N33—C313—C33	99.3 (2)
N31—Cd1—N33—C313	81.88 (18)	Cd1—N33—C313—C33	−19.0 (2)
O331—Cd1—N33—C314	134.24 (16)	O332—C33—C313—N33	−171.1 (2)
O341—Cd1—N33—C314	−54.28 (15)	O331—C33—C313—N33	10.2 (4)
O312—Cd1—N33—C314	54.97 (19)	C313—N33—C314—C35	74.4 (2)
O351—Cd1—N33—C314	34.00 (14)	C311—N33—C314—C35	−158.8 (2)
N32—Cd1—N33—C314	−126.50 (15)	Cd1—N33—C314—C35	−40.1 (2)
N31—Cd1—N33—C314	−160.12 (13)	O352—C35—C314—N33	−162.5 (2)
O331—Cd1—N33—C311	−104.71 (16)	O351—C35—C314—N33	19.6 (3)
O341—Cd1—N33—C311	66.76 (16)	N42—C49—C410—C46	−0.3 (4)
O312—Cd1—N33—C311	176.01 (14)	C47—C46—C410—C49	−0.3 (3)
O351—Cd1—N33—C311	155.04 (17)	C43—C46—C410—C49	179.1 (2)
N32—Cd1—N33—C311	−5.46 (15)

Symmetry codes: (i) −x+1, −y−1, −z+1; (ii) −x+1, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O21—H21A···N42^iii	0.85 (1)	1.93 (1)	2.772 (3)	178 (3)
O21—H21B···O351	0.85 (1)	1.82 (1)	2.663 (2)	178 (2)
O22—H22A···O352^iv	0.85 (1)	1.92 (1)	2.749 (3)	167 (3)
O22—H22B···O21^iv	0.83 (1)	2.12 (2)	2.893 (2)	155 (3)
O322—H322···O4W	0.84	1.63	2.448 (3)	163
O1W—H1A···O332	0.84 (3)	1.94 (3)	2.777 (3)	172 (4)
O1W—H1B···O2W	0.84 (3)	1.96 (2)	2.755 (3)	158 (3)
O2W—H2A···O3W	0.83 (3)	1.92 (2)	2.744 (3)	175 (4)
O2W—H2B···O341^iii	0.84 (3)	2.12 (2)	2.916 (3)	159 (3)
O3W—H3A···O352^v	0.85 (3)	1.90 (3)	2.734 (3)	167 (3)
O3W—H3B···O342^vi	0.84 (1)	1.91 (2)	2.745 (3)	170 (3)
O4W—H4A···O332^vii	0.85 (3)	1.75 (3)	2.599 (3)	175 (4)
O4W—H4B···O7W	0.85 (3)	1.78 (2)	2.611 (5)	167 (4)
O4W—H4B···O7W′	0.85 (3)	1.82 (3)	2.555 (8)	145 (4)
O5W—H5A···O322	0.84 (4)	1.98 (4)	2.811 (4)	169 (4)
O5W—H5B···O1W	0.85 (3)	1.93 (3)	2.768 (3)	175 (5)
O6W—H6A···O5W	0.85 (4)	2.00 (2)	2.784 (4)	153 (4)
O6W—H6B···O352^v	0.84 (3)	2.14 (3)	2.983 (3)	174 (4)
O7W—H7A···O6W	0.84 (1)	2.01 (4)	2.691 (5)	137 (5)
O7W—H7B···O342^v	0.85 (1)	2.16 (5)	2.840 (4)	138 (6)
O7W′—H7A′···O6W	0.84 (1)	2.21 (9)	2.853 (9)	133 (11)
O7W′—H7B′···O342^v	0.84 (1)	1.84 (2)	2.677 (8)	174 (13)

Symmetry codes: (iii) x, y+1, z; (iv) −x+2, −y−1, −z+1; (v) x−1, y+1, z; (vi) −x+1, −y, −z; (vii) x−1, y, z.