metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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ISSN: 2414-3146

Hexa­kis­(di­methyl sulfoxide-κO)zinc mer-aqua­tris­­(di­methyl sulfoxide-κO)(ethanol-κO)[octa­deca­tungstodiphosphato(V)-κO]zincate(II)–di­methyl sulfoxide–ethanol–water (2/4/2/3)

aUniversity of Monastir, Faculty of Sciences, Avenue de l'Environnement, 5019 Monastir, Tunisia, and bUniversity of Sousse, High School of Sciences and Technology, Rue Lamine Abassi, 4011 Hammam Sousse, Tunisia
*Correspondence e-mail: imen_hamami@yahoo.fr

Edited by D.-J. Xu, Zhejiang University (Yuquan Campus), China (Received 5 February 2016; accepted 10 March 2016; online 18 March 2016)

In the title compound, [Zn(C2H6OS)6]2[Zn(α-P2W18O62)(C2H5OH)(C2H6OS)3(H2O)]·2C2H6OS·C2H5OH·1.5H2O, there are two types of ZnII complex ions. In the [Zn(α-P2W18O62)(C2H5OH)(C2H6OS)3(H2O)]4− anion, the ZnII cation is coordinated by a Wells–Dawson polyanion [α-P2W18O62]6− (POM) via a terminal O atom, three dimethyl sulfoxide (DMSO) ligands, one ethanol ligand and one water ligand in a distorted octa­hedral geometry. The two independent [Zn(C2H6OS)6]2+ cations exhibit similar distorted octa­hedral coordination spheres, and both ZnII cations are coordinated by six DMSO ligands. The crystal packing is governed by extensive O—H⋯O hydrogen bonds and weak C—H⋯O hydrogen bonds, forming a three-dimensional supra­molecular structure. The S atoms of some DMSO mol­ecules are disordered over two positions with different site-occupancy ratios.

3D view (loading...)
[Scheme 3D1]
Chemical scheme
[Scheme 1]

Structure description

The title compound is based on a Wells–Dawson polyanion (α-P2W18O62)6− (POM) and a zinc coordination complex, and could have catalytic properties (Dolbecq et al., 2010[Dolbecq, A., Dumas, E., Mayer, C. R. & Mialane, P. (2010). Chem. Rev. 110, 6009-6048.]). The mol­ecular structure of the coordination complex cation [Zn(C2H6OS)6]2+ is presented in Fig. 1[link]. The Zn1 and Zn3 ions exhibit similar octahedral coordination spheres defined by six O atoms from DMSO ligands. The corresponding Zn—O bond lengths range from 2.054 (8) Å to 2.121 (10) Å.

[Figure 1]
Figure 1
The mol­ecular structure of the Zn1 cationic complex [Zn(C2H6OS)6]2+. Displacement ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity.

In the cluster anion [Zn(α-P2W18O62)(C2H5OH)(C2H6OS)3(H2O)]4− (Fig. 2[link]), the Zn2 ion has also octa­hedral coordination geometry and is coordinated by the POM via a terminal oxygen atom with a Zn2—O9 distance of 2.234 (8) Å, three oxygen atoms from DMSO ligands with Zn2—O bond lengths of 2.061 (10) to 2.070 (10) Å, one O atom from the ethanol ligand [2.114 (9) Å] and one O atom from the water mol­ecule [2.052 (10) Å]; such coordination bond lengths values agree with those reported in literature (Tian et al., 2007[Tian, A., Han, Z., Peng, J., Dong, B., Sha, J. & Li, B. (2007). J. Mol. Struct. 832, 117-123.]). The ligands around the Zn2 ion are arranged in a meridional fashion.

[Figure 2]
Figure 2
The mol­ecular structure of the anionic complex of the title compound. Displacement ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity.

The W–O bond lengths, ranging from 1.681 (8) Å to 2.388 (7) Å, agree with those reported for other Wells–Dawson-type polyanions (α-P2W18O62)6− (Dhifallah et al., 2016[Dhifallah, F., Belkhiria, M. S., Leclerc, N. & Cadot, E. (2016). Inorg. Chim. Acta, 441, 15-19.]).

The complex cation [Zn(C2H6OS)6]2+ and cluster anion [Zn(α-P2W18O62)(C2H5OH)(C2H6OS)3(H2O)]4− are inter­con­nected via strong O—H⋯O and weak C—H⋯O and C—H⋯S hydrogen bonds (Table 1[link]) and S⋯O interactions with distances ranging from 3.15 (1) to 3.16 (1) Å, forming a supra­molecular assembly as shown in Fig. 3[link].

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O1W—H11W⋯O79 0.85 2.12 2.934 (19) 162
O1W—H21W⋯O3i 0.85 2.18 3.005 (19) 165
O2W—H12W⋯S13 0.85 2.73 3.30 (2) 125
O2W—H12W⋯O76 0.85 1.87 2.63 (2) 147
O2W—H22W⋯O17ii 0.85 1.97 2.72 (3) 146
O69—H269⋯O81iii 0.85 1.96 2.696 (16) 144
O70—HO70⋯O81iii 0.85 2.18 2.856 (15) 136
C2—H2A⋯O8i 0.97 2.49 3.313 (19) 143
C2—H2C⋯O16ii 0.97 2.50 3.330 (19) 144
C3—H3B⋯O63 0.97 2.57 3.31 (2) 133
C9—H9C⋯O11iv 0.97 2.55 3.48 (2) 161
C10—H10C⋯O8i 0.97 2.55 3.36 (2) 141
C11—H11A⋯O1v 0.97 2.57 3.49 (2) 160
C13—H13A⋯O32 0.98 2.46 3.345 (16) 150
C15—H15A⋯O4 0.97 2.36 3.05 (2) 127
C15—H15C⋯O36vi 0.97 2.57 3.531 (19) 171
C16—H16B⋯O12vi 0.97 2.58 3.39 (2) 142
C17—H17C⋯O73 0.97 2.55 3.27 (2) 131
C19—H19A⋯O33 0.97 2.45 3.36 (2) 158
C23—H23A⋯O21i 0.97 2.39 3.357 (17) 176
C24—H24A⋯O32i 0.97 2.57 3.477 (19) 156
C26—H26C⋯O75 0.97 2.58 3.31 (3) 132
C27—H27A⋯O34iv 0.97 2.40 3.17 (2) 136
C27—H27B⋯O17ii 0.97 2.42 3.38 (3) 172
C29—H29A⋯O7vii 0.97 2.45 3.279 (19) 143
C30—H30B⋯O74 0.97 2.58 3.192 (18) 121
C30—H30C⋯O1iv 0.97 2.52 3.449 (16) 159
C31—H31A⋯O19iv 0.97 2.56 3.195 (17) 123
C32—H32A⋯O2iv 0.97 2.53 3.365 (18) 144
C33—H33A⋯O43viii 0.97 2.58 3.50 (2) 159
C37—H37A⋯S13 0.97 2.80 3.46 (2) 126
C37—H37A⋯O76 0.97 2.02 2.93 (2) 154
Symmetry codes: (i) x, y+1, z-1; (ii) x, y, z-1; (iii) -x+1, -y, -z+1; (iv) -x+2, -y+1, -z+1; (v) -x+1, -y+1, -z+1; (vi) -x+2, -y, -z+1; (vii) x+1, y+1, z-1; (viii) x-1, y, z.
[Figure 3]
Figure 3
The lattice framework of the title compound, showing supra­molecular units assembled via hydrogen bonds and O⋯O and S⋯O inter­actions. The Zn3 complex and H atoms have been omitted for clarity.

Synthesis and crystallization

The title compound was synthesized at room temperature in DMSO. Zn(NO3)2·6H2O salt (0.892 g, 3 mmol) was dissolved in 25 ml of DMSO. Then, potassium polyoxidometalate K6(α-P2W18O62)·14H2O, synthesized according to Mbomekalle et al. (2004[Mbomekalle, I.-M., Lu, Y. W., Keita, B. & Nadjo, L. (2004). Inorg. Chem. Commun. 7, 86-90.]) (0.606 g, 0.125 mmol) was added under stirring to the Zn(NO3)2 solution. The reaction mixture was stirred for half an hour. Single crystals of the title compound, suitable for X-ray crystallographic studies, were obtained within three weeks by diffusion of ethanol through the DMSO solution.

Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. Restraints and constraints (DELU, SIMU and SADI) in SHELXL2014 (Sheldrick, 2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]) were used in order to maintain a reasonable geometry and atomic displacement parameters for DMSO mol­ecules. The sulfur atoms, (S2, S3, S9, S11 and S14) of five DMSO ligands and the S19 atom of a DMSO solvent mol­ecule, were each disordered over two sites in respective ratios 0.78:0.22; 0.85:0.15; 0.80:0.20; 0.88:0.12; 0.65:0.35 and 0.60:0.40.

Table 2
Experimental details

Crystal data
Chemical formula [Zn(C2H6OS)6]2[Zn(P2W18O62)(C2H6OS)3(C2H6O)(H2O)]·2C2H6OS·C2H6O·1.5H2O
Mr 6024.70
Crystal system, space group Triclinic, P[\overline{1}]
Temperature (K) 223
a, b, c (Å) 17.377 (1), 18.889 (8), 19.705 (6)
α, β, γ (°) 94.766 (2), 90.035 (3), 104.681 (2)
V3) 6233 (3)
Z 2
Radiation type Mo Kα
μ (mm−1) 17.50
Crystal size (mm) 0.20 × 0.18 × 0.03
 
Data collection
Diffractometer Bruker–Nonius KappaCCD
Absorption correction Multi-scan (SORTAV; Blessing, 1995[Blessing, R. H. (1995). Acta Cryst. A51, 33-38.])
Tmin, Tmax 0.107, 0.237
No. of measured, independent and observed [I > 2σ(I)] reflections 117368, 27441, 19368
Rint 0.097
(sin θ/λ)max−1) 0.641
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.051, 0.131, 0.98
No. of reflections 27441
No. of parameters 1459
No. of restraints 44
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 3.22, −3.34
Computer programs: COLLECT (Nonius, 2002[Nonius (2002). COLLECT. Nonius BV, Delft, The Netherlands.]), DENZO/SCALEPACK (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]), SORTAV (Blessing, 1995[Blessing, R. H. (1995). Acta Cryst. A51, 33-38.]), CALC-OH (Nardelli, 1999[Nardelli, M. (1999). J. Appl. Cryst. 32, 563-571.]), SIR2004 (Burla et al., 2005[Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388.]), SHELXL2014 (Sheldrick, 2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]), ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]).

Structural data


Structural commentary top

In this paper, we report on the synthesis and crystal structure of the title compound, based on Wells–Dawson polyanion (α-P2W18O62)6− (POM) and zinc coordination complex, which could have catalytic properties (Dolbecq et al., 2010). The molecular structure of the coordination complex cation [Zn(C2H6OS)6]2+ is presented in Figure 1. the Zn(1) and Zn(3) ions exhibit similar distorted o­cta­hedral geometry and are coordinated by six oxygen atoms from DMSO ligands. The corresponding Zn—O bond lengths, ranging from 2.055 (8) Å to 2.122 (10) Å, are comparable to those reported for similar zinc complexes in Dawson-type polyoxidometalates (Tian et al., 2007).

In the cluster anion [Zn(H2O)(C2H6O)(C2H6OS)3(α-P2W18O62)]4− (Figure 2), the Zn2 ion has also o­cta­hedral coordination geometry and is coordinated by the POM via a terminal oxygen atom with Zn2—O9 distance of 2.235 (9) Å, three oxygen atoms from DMSO ligands with Zn2—O bond lengths of 2.063 (11) to 2.072 (11) Å, one oxygen atom from ethanol ligand with Zn2—O70 distance of 2.123 (10) Å and one oxygen atom from water molecule with Zn2—O69 distance of 2.072 (11) Å; such coordination bond lengths values agree with those reported in literature (Tian et al., 2007). The Zn(2) ion forms a meridional isomer complex.

The W–O bond lengths, ranging from 1.680 (8) Å to 2.385 (7) Å, agree with those reported for Dawson-type polyanion (α-P2W18O62)6− (Dhifallah et al., 2016).

The complex cation [Zn(C2H6OS)6]2+ and cluster anion [Zn(H2O)(C2H6O)(C2H6OS)3(α-P2W18O62)]4− of the structure are inter­connected via weak hydrogen bonds C–H···O and C–H···S (Table 1) and van der Waals inter­actions S···O to form supra­molecular assembly as shown in Figure 3.

Synthesis and crystallization top

The title compound was synthesized at room temperature in di­methyl­sulfoxide solvent. Zn(NO3)2·6H2O salt (0.892 g, 3 mmol) was dissolved in 25 ml of DMSO. Then, potassium polyoxidometalate K6(α-P2W18O62).14H2O, synthesized by Nadjo method (Mbomekalle et al., 2004) (0.606 g, 0.125 mmol) was added under stirring to the Zn(NO3)2 solution. The reaction mixture was stirred for half an hour. Single crystals of the title compound, suitable for X-ray crystallographic studies, were obtained within three weeks by diffusion of ethanol through the di­methyl­sulfoxide solution.

Refinement top

All H atoms were refined using a riding model with C—H = 0.96–0.97 Å and Uiso(H) = 1.5Ueq(C) or 1.2 Ueq(C). Restraints and constraints (DELU, SIMU and SADI) in SHELXL2014 (Sheldrick, 2015) were used in order to maintain a reasonable geometry and atomic displacement parameters for DMSO molecules. The water molecules H atoms were positioned with the CALC-OH program (Nardelli, 1999). The sulfur atoms, (S2, S3, S9, S11 and S14) of five DMSO ligands and S19 atom of a DMSO solvent molecule, were disordered over two sites in respective ratios 0.78:0.22; 0.85:0.15; 0.80:0.20; 0.88:0.12; 0.65:0.35 and 0.60:0.40.

The atoms of one DMSO solvent molecule, one ethanol molecule, water molecules and the sulfur atom S11A were refined isotropically.

Experimental top

The title compound was synthesized at room temperature in dimethylsulfoxide solvent. Zn(NO3)2·6H2O salt (0.892 g, 3 mmol) was dissolved in 25 ml of DMSO. Then, potassium polyoxidometalate K6(α-P2W18O62)·14H2O, synthesized according to Mbomekalle et al. (2004) (0.606 g, 0.125 mmol) was added under stirring to the Zn(NO3)2 solution. The reaction mixture was stirred for half an hour. Single crystals of the title compound, suitable for X-ray crystallographic studies, were obtained within three weeks by diffusion of ethanol through the dimethylsulfoxide solution.

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 2. Restraints and constraints (DELU, SIMU and SADI) in SHELXL2014 (Sheldrick, 2015) were used in order to maintain a reasonable geometry and atomic displacement parameters for DMSO molecules. The sulfur atoms, (S2, S3, S9, S11 and S14) of five DMSO ligands and S19 atom of a DMSO solvent molecule, were each disordered over two sites in respective ratios 0.78:0.22; 0.85:0.15; 0.80:0.20; 0.88:0.12; 0.65:0.35 and 0.60:0.40.

Structure description top

In this paper, we report on the synthesis and crystal structure of the title compound, based on Wells–Dawson polyanion (α-P2W18O62)6− (POM) and zinc coordination complex, which could have catalytic properties (Dolbecq et al., 2010). The molecular structure of the coordination complex cation [Zn(C2H6OS)6]2+ is presented in Fig. 1. the Zn1 and Zn3 ions exhibit similar distorted octahedral geometry and are coordinated by six oxygen atoms from DMSO ligands. The corresponding Zn—O bond lengths, ranging from 2.054 (8) Å to 2.121 (10) Å, are comparable to those reported for similar zinc complexes in Dawson-type polyoxidometalates (Tian et al., 2007).

In the cluster anion [Zn(H2O)(C2H6O)(C2H6OS)3(α-P2W18O62)]4− (Fig. 2), the Zn2 ion has also octahedral coordination geometry and is coordinated by the POM via a terminal oxygen atom with a Zn2—O9 distance of 2.234 (8) Å, three oxygen atoms from DMSO ligands with Zn2—O bond lengths of 2.061 (10) to 2.070 (10) Å, one oxygen atom from ethanol ligand with a Zn2—O70 distance of 2.114 (9) Å and one oxygen atom from water molecule with a Zn2—O69 distance of 2.052 (10) Å; such coordination bond lengths values agree with those reported in literature (Tian et al., 2007). The Zn2 ion forms a meridional isomer complex.

The W–O bond lengths, ranging from 1.681 (8) Å to 2.388 (7) Å, agree with those reported for the Dawson-type polyanion (α-P2W18O62)6− (Dhifallah et al., 2016).

The complex cation [Zn(C2H6OS)6]2+ and cluster anion [Zn(H2O)(C2H6O)(C2H6OS)3(α-P2W18O62)]4− of the structure are interconnected via weak C—H···O and C—H···S hydrogen bonds (Table 1) and S···O interactions [give distances], forming a supramolecular assembly as shown in Fig. 3.

Computing details top

Data collection: COLLECT (Nonius, 2002); cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997); data reduction: SORTAV (Blessing, 1995), CALC-OH (Nardelli (1999); program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

Figures top
[Figure 1] Fig. 1. The molecular structure of the Zn1 cationic complex [Zn(C2H6OS)6]2+. Displacement ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity.
[Figure 2] Fig. 2. The molecular structure of the anionic complex of the title compound. Displacement ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity.
[Figure 3] Fig. 3. The lattice framework of the title compound, showing supramolecular clusters assembled via hydrogen bonds and O···O and S···O interactions. The Zn3 complex and H atoms have been omitted for clarity.
Hexakis(dimethyl sulfoxide-κO)zinc(II) mer-aquatris(dimethyl sulfoxide-κO)(ethanol-κO)[octadecatungstodiphosphato(V)-κO]zincate(II)–dimethyl sulfoxide–ethanol–water (2/4/2/3) top
Crystal data top
[Zn(C2H6OS)6]2[Zn(P2W18O62)(C2H6OS)3(C2H6O)(H2O)]·2C2H6OS·C2H6O·1.5H2OZ = 2
Mr = 6024.70F(000) = 5478
Triclinic, P1Dx = 3.210 Mg m3
a = 17.377 (1) ÅMo Kα radiation, λ = 0.71073 Å
b = 18.889 (8) ÅCell parameters from 117368 reflections
c = 19.705 (6) Åθ = 1.0–30.1°
α = 94.766 (2)°µ = 17.50 mm1
β = 90.035 (3)°T = 223 K
γ = 104.681 (2)°Prism, colorless
V = 6233 (3) Å30.20 × 0.18 × 0.03 mm
Data collection top
Bruker–Nonius KappaCCD
diffractometer
19368 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.097
φ & ω scansθmax = 27.1°, θmin = 2.1°
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
h = 2424
Tmin = 0.107, Tmax = 0.237k = 2623
117368 measured reflectionsl = 2727
27441 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.131H-atom parameters constrained
S = 0.98 w = 1/[σ2(Fo2) + (0.0495P)2]
where P = (Fo2 + 2Fc2)/3
27441 reflections(Δ/σ)max = 0.008
1459 parametersΔρmax = 3.22 e Å3
44 restraintsΔρmin = 3.34 e Å3
Crystal data top
[Zn(C2H6OS)6]2[Zn(P2W18O62)(C2H6OS)3(C2H6O)(H2O)]·2C2H6OS·C2H6O·1.5H2Oγ = 104.681 (2)°
Mr = 6024.70V = 6233 (3) Å3
Triclinic, P1Z = 2
a = 17.377 (1) ÅMo Kα radiation
b = 18.889 (8) ŵ = 17.50 mm1
c = 19.705 (6) ÅT = 223 K
α = 94.766 (2)°0.20 × 0.18 × 0.03 mm
β = 90.035 (3)°
Data collection top
Bruker–Nonius KappaCCD
diffractometer
27441 independent reflections
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
19368 reflections with I > 2σ(I)
Tmin = 0.107, Tmax = 0.237Rint = 0.097
117368 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.05144 restraints
wR(F2) = 0.131H-atom parameters constrained
S = 0.98Δρmax = 3.22 e Å3
27441 reflectionsΔρmin = 3.34 e Å3
1459 parameters
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
W10.69139 (3)0.08588 (3)0.90578 (2)0.02521 (11)
W20.88176 (3)0.07796 (3)0.89459 (2)0.02635 (11)
W30.97022 (3)0.05702 (3)0.72658 (2)0.02274 (10)
W40.85745 (3)0.03864 (3)0.58448 (2)0.02183 (10)
W50.64813 (3)0.04649 (3)0.59669 (2)0.02263 (11)
W60.56830 (3)0.06625 (3)0.74996 (2)0.02549 (11)
W70.63011 (3)0.09439 (3)0.80395 (2)0.02659 (11)
W80.82283 (3)0.10040 (3)0.79098 (2)0.02621 (11)
W90.70830 (3)0.11609 (3)0.64886 (2)0.02326 (11)
W100.75050 (3)0.29067 (3)0.89805 (2)0.02707 (11)
W110.94086 (3)0.28280 (3)0.88869 (2)0.02789 (12)
W121.03064 (3)0.26142 (3)0.72179 (2)0.02339 (11)
W130.92015 (3)0.24284 (3)0.57792 (2)0.02189 (10)
W140.71155 (3)0.25120 (3)0.58862 (2)0.02378 (11)
W150.62944 (3)0.27060 (3)0.74089 (2)0.02665 (11)
W160.78916 (3)0.44130 (3)0.78387 (2)0.02834 (12)
W170.98177 (3)0.43618 (3)0.77634 (3)0.02951 (12)
W180.87264 (3)0.41972 (3)0.63091 (2)0.02654 (11)
P10.76835 (16)0.05641 (15)0.74258 (13)0.0168 (5)
P20.83276 (16)0.27245 (16)0.73596 (13)0.0182 (6)
O10.6314 (5)0.0773 (5)0.9749 (4)0.035 (2)
O20.9435 (5)0.0670 (5)0.9572 (4)0.036 (2)
O31.0619 (5)0.0398 (5)0.7365 (4)0.033 (2)
O40.8762 (5)0.0100 (5)0.5041 (4)0.0323 (19)
O50.6005 (5)0.0197 (5)0.5187 (4)0.034 (2)
O60.4709 (5)0.0547 (5)0.7699 (4)0.035 (2)
O70.5534 (5)0.1530 (5)0.8412 (4)0.035 (2)
O80.8681 (5)0.1629 (5)0.8192 (4)0.035 (2)
O90.6813 (5)0.1896 (5)0.5887 (4)0.0300 (19)
O100.7016 (6)0.3184 (5)0.9660 (4)0.042 (2)
O111.0139 (5)0.3073 (5)0.9502 (4)0.038 (2)
O121.1309 (5)0.2769 (5)0.7313 (4)0.032 (2)
O130.9516 (5)0.2486 (5)0.4969 (4)0.0298 (19)
O140.6733 (5)0.2568 (5)0.5106 (4)0.0315 (19)
O150.5432 (5)0.2924 (5)0.7585 (4)0.038 (2)
O160.7510 (6)0.5104 (5)0.8157 (4)0.039 (2)
O171.0648 (5)0.5015 (5)0.8008 (5)0.039 (2)
O180.8869 (5)0.4760 (5)0.5662 (4)0.036 (2)
O190.7868 (5)0.0738 (5)0.9453 (3)0.0293 (19)
O200.9483 (5)0.0866 (4)0.8173 (4)0.0286 (18)
O210.9510 (4)0.0290 (4)0.6320 (4)0.0230 (17)
O220.7564 (5)0.0580 (4)0.5749 (3)0.0252 (18)
O230.5586 (4)0.0404 (4)0.6543 (4)0.0248 (17)
O240.6211 (5)0.0951 (4)0.8351 (4)0.0275 (18)
O250.6639 (5)0.0174 (5)0.8731 (4)0.0281 (18)
O260.8427 (5)0.0245 (4)0.8631 (4)0.0289 (18)
O270.9058 (5)0.0390 (4)0.7451 (4)0.0254 (17)
O280.8003 (4)0.0543 (4)0.6118 (3)0.0224 (16)
O290.6520 (4)0.0507 (4)0.6197 (4)0.0233 (17)
O300.5769 (5)0.0311 (4)0.7637 (4)0.0268 (18)
O310.7166 (5)0.1345 (5)0.8265 (4)0.0299 (19)
O320.7797 (5)0.1510 (5)0.7052 (4)0.0307 (19)
O330.6286 (5)0.1461 (4)0.7153 (4)0.0272 (18)
O340.8556 (5)0.3082 (5)0.9372 (4)0.0308 (19)
O350.9972 (4)0.2543 (4)0.8125 (4)0.0265 (18)
O361.0207 (4)0.2614 (4)0.6258 (4)0.0236 (17)
O370.8085 (5)0.2258 (4)0.5670 (4)0.0270 (18)
O380.6298 (5)0.2737 (5)0.6446 (4)0.0298 (19)
O390.6710 (5)0.2650 (5)0.8302 (4)0.0317 (19)
O400.7833 (5)0.3836 (5)0.8588 (4)0.0309 (19)
O410.9626 (5)0.3767 (5)0.8502 (4)0.0294 (18)
O421.0248 (4)0.3611 (4)0.7330 (4)0.0268 (18)
O430.9209 (5)0.3451 (5)0.5970 (4)0.0281 (18)
O440.7732 (5)0.3501 (4)0.6055 (4)0.0268 (18)
O450.6976 (5)0.3712 (5)0.7497 (4)0.0291 (18)
O460.9004 (5)0.4820 (5)0.8058 (4)0.0311 (19)
O470.9648 (5)0.4637 (5)0.6860 (4)0.0309 (19)
O480.8136 (5)0.4680 (5)0.6924 (4)0.0307 (19)
O490.7834 (4)0.0902 (4)0.8162 (4)0.0232 (17)
O500.8436 (4)0.0733 (4)0.7017 (3)0.0203 (16)
O510.6990 (4)0.0774 (4)0.7097 (3)0.0189 (15)
O520.7421 (4)0.0305 (4)0.7452 (3)0.0188 (15)
O530.8324 (4)0.2579 (4)0.8108 (4)0.0246 (17)
O540.8936 (4)0.2413 (4)0.6964 (3)0.0210 (16)
O550.7500 (4)0.2449 (4)0.7036 (3)0.0196 (16)
O560.8589 (4)0.3583 (4)0.7330 (4)0.0230 (17)
O570.7311 (5)0.1896 (5)0.9133 (4)0.0305 (19)
O580.9041 (5)0.1829 (4)0.9024 (4)0.0269 (18)
O591.0041 (4)0.1567 (4)0.7106 (4)0.0230 (17)
O600.9053 (4)0.1408 (4)0.5820 (4)0.0203 (16)
O610.6649 (4)0.1502 (4)0.5954 (4)0.0250 (17)
O620.5914 (4)0.1671 (4)0.7330 (4)0.0255 (17)
Zn10.65797 (9)0.67216 (10)0.04108 (7)0.0407 (4)
O630.6236 (5)0.6574 (5)0.0614 (4)0.038 (2)
S10.6604 (2)0.7138 (2)0.10920 (17)0.0414 (8)
C10.5997 (11)0.6915 (9)0.1838 (8)0.059 (4)
H1A0.62060.72630.21690.089*
H1B0.59920.64230.20270.089*
H1C0.54590.69370.17270.089*
C20.7428 (10)0.6827 (9)0.1422 (8)0.056 (4)
H2A0.77070.71620.17410.083*
H2B0.77880.68100.10500.083*
H2C0.72380.63400.16540.083*
O640.5500 (7)0.5981 (8)0.0607 (6)0.074 (4)
S20.4732 (3)0.6184 (3)0.0554 (2)0.0440 (11)0.78
C30.4339 (10)0.5852 (12)0.0299 (8)0.070 (6)0.78
H3A0.38340.59720.03610.105*0.78
H3B0.47120.60840.06300.105*0.78
H3C0.42620.53240.03620.105*0.78
C40.4039 (9)0.5538 (11)0.0999 (9)0.067 (5)0.78
H4A0.35220.56440.09820.100*0.78
H4B0.40000.50470.07900.100*0.78
H4C0.42170.55710.14700.100*0.78
S2A0.4885 (9)0.5657 (9)0.0397 (10)0.043 (4)0.22
C3A0.4339 (10)0.5852 (12)0.0299 (8)0.070 (6)0.22
H3A10.38360.54840.03610.105*0.22
H3A20.42400.63330.02050.105*0.22
H3A30.46450.58470.07110.105*0.22
C4A0.4039 (9)0.5538 (11)0.0999 (9)0.067 (5)0.22
H4A10.35540.52570.07630.100*0.22
H4A20.41490.52800.13780.100*0.22
H4A30.39750.60170.11690.100*0.22
O650.7070 (7)0.5831 (6)0.0301 (6)0.064 (3)
S30.7984 (3)0.5912 (3)0.0300 (2)0.0459 (10)0.85
C50.8090 (16)0.5036 (15)0.0007 (15)0.133 (12)0.85
H5A0.86510.50460.00220.200*0.85
H5B0.78230.46740.02930.200*0.85
H5C0.78550.49080.04620.200*0.85
C60.8278 (11)0.5957 (10)0.1169 (8)0.069 (5)0.85
H6A0.88470.60080.12010.104*0.85
H6B0.81510.63770.14170.104*0.85
H6C0.79980.55100.13640.104*0.85
S3A0.7617 (17)0.5482 (18)0.0632 (14)0.066 (7)0.15
C5A0.8090 (16)0.5036 (15)0.0007 (15)0.133 (12)0.15
H5A10.84540.48030.02050.200*0.15
H5A20.76910.46670.02770.200*0.15
H5A30.83830.53950.03000.200*0.15
C6A0.8278 (11)0.5957 (10)0.1169 (8)0.069 (5)0.15
H6A10.85880.56450.13390.104*0.15
H6A20.86270.63530.09480.104*0.15
H6A30.80210.61610.15460.104*0.15
O660.6908 (5)0.6965 (7)0.1435 (4)0.052 (3)
S40.6307 (3)0.7146 (3)0.1922 (2)0.0732 (15)
C70.6542 (14)0.6839 (16)0.2707 (9)0.113 (10)
H7A0.61750.69380.30510.169*
H7B0.64970.63150.26480.169*
H7C0.70810.70960.28500.169*
C80.6730 (19)0.8140 (16)0.2182 (10)0.139 (12)
H8A0.63790.83120.25020.208*
H8B0.72500.82110.23960.208*
H8C0.67800.84160.17830.208*
O670.7689 (5)0.7395 (5)0.0179 (5)0.044 (2)
S50.80429 (19)0.81711 (19)0.04867 (17)0.0370 (7)
C90.8720 (11)0.8095 (10)0.1130 (9)0.068 (5)
H9A0.89680.85790.13480.102*
H9B0.84370.77850.14660.102*
H9C0.91260.78790.09290.102*
C100.8733 (14)0.8557 (13)0.0099 (10)0.104 (9)
H10A0.89890.90610.00620.155*
H10B0.91300.82780.01550.155*
H10C0.84660.85480.05340.155*
O680.6181 (6)0.7732 (7)0.0536 (5)0.061 (3)
S60.5558 (2)0.7983 (2)0.01869 (16)0.0391 (8)
C110.4924 (10)0.8187 (11)0.0812 (10)0.072 (6)
H11A0.45030.83540.06030.107*
H11B0.46920.77500.10410.107*
H11C0.52210.85700.11400.107*
C120.6056 (16)0.8900 (11)0.0063 (9)0.105 (9)
H12A0.56990.91280.01670.158*
H12B0.62220.91710.05020.158*
H12C0.65190.89060.02120.158*
Zn20.65763 (9)0.28099 (9)0.50579 (7)0.0355 (3)
O690.6403 (7)0.3704 (6)0.4356 (5)0.061 (3)
H1690.63880.38100.39270.073*
H2690.65100.40580.45440.073*
O700.6996 (6)0.3454 (5)0.5727 (5)0.045 (2)
HO700.69820.39010.56100.054*
C130.7641 (10)0.3160 (7)0.6221 (8)0.050 (4)
H13A0.74990.27850.65350.061*
H13B0.81200.29230.59830.061*
C140.7812 (13)0.3732 (12)0.6610 (10)0.084 (6)
H14A0.82450.35130.69340.126*
H14B0.73420.39610.68540.126*
H14C0.79630.40990.63020.126*
O710.7749 (6)0.2423 (6)0.4786 (5)0.050 (3)
S80.80568 (19)0.16053 (19)0.46897 (15)0.0328 (7)
C150.9092 (9)0.1416 (10)0.4914 (9)0.060 (5)
H15A0.93430.09020.48680.090*
H15B0.91500.15230.53810.090*
H15C0.93430.17200.46140.090*
C160.8172 (11)0.1502 (12)0.3793 (8)0.069 (5)
H16A0.83670.09850.37230.104*
H16B0.85490.17660.36140.104*
H16C0.76610.16980.35580.104*
O720.6253 (6)0.2148 (6)0.4385 (5)0.047 (2)
S90.6102 (3)0.1395 (3)0.4591 (2)0.0404 (10)0.8
C170.5127 (10)0.1582 (11)0.4896 (10)0.072 (5)0.8
H17A0.49940.11230.50360.108*0.8
H17B0.47580.18500.45370.108*0.8
H17C0.50890.18740.52820.108*0.8
C180.5966 (14)0.1039 (12)0.3807 (9)0.086 (7)0.8
H18A0.58660.05580.38950.128*0.8
H18B0.64410.09990.35390.128*0.8
H18C0.55150.13670.35570.128*0.8
S9A0.5582 (14)0.1865 (15)0.4157 (11)0.073 (7)0.2
C17A0.5127 (10)0.1582 (11)0.4896 (10)0.072 (5)0.2
H17D0.46830.13930.47650.108*0.2
H17E0.49350.19970.51630.108*0.2
H17F0.55120.11990.51640.108*0.2
C18A0.5966 (14)0.1039 (12)0.3807 (9)0.086 (7)0.2
H18D0.55320.08480.36560.128*0.2
H18E0.62900.06890.41470.128*0.2
H18F0.62900.11180.34210.128*0.2
O730.5433 (6)0.3091 (6)0.5413 (5)0.055 (3)
S100.5132 (3)0.3393 (3)0.6070 (2)0.0631 (12)
C190.4691 (12)0.2750 (10)0.6500 (9)0.078 (6)
H19A0.50800.24160.68070.116*
H19B0.42470.30040.67590.116*
H19C0.45020.24740.61710.116*
C200.4200 (13)0.4014 (12)0.5842 (14)0.109 (8)
H20A0.39620.42370.62440.163*
H20B0.38500.37510.56510.163*
H20C0.42780.43940.55070.163*
O741.2758 (6)0.8563 (7)0.2887 (5)0.060 (3)
Zn31.17765 (9)0.79421 (9)0.24076 (7)0.0329 (3)
S111.3106 (2)0.8415 (3)0.35584 (19)0.0424 (10)0.88
C211.2614 (11)0.8798 (10)0.4174 (7)0.057 (4)0.88
H21A1.28240.87130.46210.085*0.88
H21B1.20480.85670.41780.085*0.88
H21C1.27030.93220.40570.085*0.88
C221.4051 (9)0.9044 (9)0.3534 (8)0.058 (4)0.88
H22A1.43160.89800.39590.086*0.88
H22B1.39890.95410.34710.086*0.88
H22C1.43660.89560.31590.086*0.88
S11A1.3010 (17)0.8936 (18)0.3398 (14)0.038 (6)*0.12
C21A1.2614 (11)0.8798 (10)0.4174 (7)0.057 (4)0.12
H21D1.29230.91580.44570.085*0.12
H21E1.26140.83080.43660.085*0.12
H21F1.20720.88460.41550.085*0.12
C22A1.4051 (9)0.9044 (9)0.3534 (8)0.058 (4)0.12
H22D1.42090.93270.39220.086*0.12
H22E1.43510.92980.31320.086*0.12
H22F1.41550.85640.36220.086*0.12
O751.1042 (6)0.8077 (5)0.3187 (4)0.039 (2)
S121.0476 (2)0.8570 (2)0.30924 (15)0.0378 (8)
C231.0648 (9)0.9092 (8)0.3808 (7)0.047 (4)
H23A1.03070.94270.37920.070*
H23B1.12010.93690.38030.070*
H23C1.05310.87650.42220.070*
C240.9538 (9)0.7982 (10)0.3364 (8)0.061 (5)
H24A0.91340.82540.33200.091*
H24B0.95640.77990.38360.091*
H24C0.94050.75710.30830.091*
O761.1859 (7)0.6921 (6)0.2890 (5)0.063 (3)
S131.1462 (3)0.6292 (3)0.3396 (2)0.0708 (13)
C251.1681 (15)0.6690 (14)0.4103 (16)0.150 (14)
H25A1.14600.63440.44880.225*
H25B1.14580.71120.40990.225*
H25C1.22540.68490.41400.225*
C261.0401 (14)0.6267 (13)0.3434 (18)0.141 (13)
H26A1.01270.58660.37570.212*
H26B1.01760.61940.29870.212*
H26C1.03370.67280.35790.212*
O771.0789 (7)0.7454 (6)0.1868 (5)0.060 (3)
S141.0575 (4)0.7247 (4)0.1161 (3)0.0597 (17)0.65
C271.1089 (17)0.6593 (15)0.0962 (10)0.114 (10)0.65
H27A1.09580.64510.05060.171*0.65
H27B1.09330.61640.12860.171*0.65
H27C1.16570.68050.09850.171*0.65
C280.9552 (12)0.6652 (13)0.1254 (11)0.090 (7)0.65
H28A0.93680.64930.08130.135*0.65
H28B0.92030.69230.14310.135*0.65
H28C0.95470.62260.15660.135*0.65
S14A1.0471 (11)0.6723 (9)0.1693 (7)0.083 (5)0.35
C27A1.1089 (17)0.6593 (15)0.0962 (10)0.114 (10)0.35
H27D1.08930.60990.08250.171*0.35
H27E1.16380.66660.10980.171*0.35
H27F1.10570.69460.05830.171*0.35
C28A0.9552 (12)0.6652 (13)0.1254 (11)0.090 (7)0.35
H28D0.93430.61510.11380.135*0.35
H28E0.96460.69810.08410.135*0.35
H28F0.91710.67840.15460.135*0.35
O781.2548 (6)0.7824 (6)0.1660 (5)0.051 (3)
S151.3446 (2)0.8024 (2)0.17201 (17)0.0440 (9)
C291.3785 (9)0.7723 (11)0.0984 (8)0.060 (5)
H29A1.43620.78310.09830.090*
H29B1.36160.79730.05840.090*
H29C1.35660.71970.09790.090*
C301.3779 (9)0.8965 (9)0.1497 (7)0.047 (4)
H30A1.43530.91160.15290.071*
H30B1.35400.92280.18050.071*
H30C1.36280.90760.10340.071*
O791.1753 (6)0.8982 (6)0.1923 (4)0.046 (2)
S161.1464 (2)0.9070 (2)0.11963 (16)0.0440 (9)
C311.2085 (11)0.9914 (9)0.0893 (8)0.064 (5)
H31A1.19561.00320.04250.097*
H31B1.26350.98870.09120.097*
H31C1.20101.02910.11720.097*
C321.0571 (10)0.9328 (12)0.1280 (8)0.071 (6)
H32A1.03530.93940.08340.107*
H32B1.06720.97850.14960.107*
H32C1.01940.89470.15590.107*
S180.1886 (3)0.4595 (3)0.5604 (2)0.0645 (12)
O810.2625 (6)0.4510 (6)0.5251 (6)0.062 (3)
C330.1090 (11)0.3857 (13)0.5239 (14)0.111 (9)
H33A0.05940.38860.54510.166*
H33B0.10480.38960.47530.166*
H33C0.11990.33910.53150.166*
C340.1934 (13)0.4212 (15)0.6378 (9)0.098 (8)
H34A0.14730.42430.66440.146*
H34B0.19420.37010.62890.146*
H34C0.24140.44790.66290.146*
S190.5479 (5)0.4255 (5)0.6467 (4)0.072 (2)*0.6
C350.4957 (14)0.4578 (13)0.5965 (11)0.092 (7)*0.6
H35A0.47640.42190.55810.138*0.6
H35B0.45090.46850.62070.138*0.6
H35C0.52820.50250.58010.138*0.6
C360.576 (2)0.490 (2)0.7078 (19)0.175 (14)*0.6
H36A0.60840.47500.74090.263*0.6
H36B0.60690.53450.68910.263*0.6
H36C0.52960.50050.72980.263*0.6
S19A0.5785 (11)0.4930 (10)0.6229 (9)0.105 (5)*0.4
C35A0.4957 (14)0.4578 (13)0.5965 (11)0.092 (7)*0.4
H35D0.49410.45800.54730.138*0.4
H35E0.47970.40760.60880.138*0.4
H35F0.45960.48500.61620.138*0.4
C36A0.576 (2)0.490 (2)0.7078 (19)0.175 (14)*0.4
H36D0.62870.51280.72730.263*0.4
H36E0.53890.51730.72630.263*0.4
H36F0.55910.43980.71880.263*0.4
O820.6362 (15)0.4371 (14)0.5963 (12)0.172 (9)*
C371.3200 (12)0.6351 (11)0.2506 (10)0.077 (5)*
H37A1.27640.65870.24840.116*
H37B1.36960.67140.23890.116*
H37C1.32260.61290.29650.116*
C381.308 (3)0.583 (2)0.206 (2)0.195 (14)*
H38A1.25820.54490.21730.234*
H38B1.30550.60390.15940.234*
O831.373 (2)0.5531 (19)0.2140 (17)0.246 (13)*
H831.37470.53590.25400.296*
O1W1.2277 (9)1.0206 (9)0.2780 (7)0.098 (5)*
H11W1.21990.98100.25850.118*
H21W1.18391.03290.27860.118*
O2W1.1829 (14)0.6271 (13)0.1757 (11)0.064 (6)*0.5
H12W1.17390.65750.20220.077*0.5
H22W1.16100.58410.19350.077*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
W10.0258 (2)0.0329 (3)0.0178 (2)0.0087 (2)0.00618 (18)0.00357 (19)
W20.0249 (2)0.0372 (3)0.0176 (2)0.0086 (2)0.00120 (18)0.00334 (19)
W30.0196 (2)0.0285 (3)0.0219 (2)0.00880 (19)0.00211 (17)0.00414 (18)
W40.0209 (2)0.0271 (3)0.0177 (2)0.00662 (19)0.00357 (17)0.00105 (18)
W50.0205 (2)0.0284 (3)0.0191 (2)0.0067 (2)0.00084 (17)0.00162 (18)
W60.0189 (2)0.0340 (3)0.0237 (2)0.0067 (2)0.00360 (18)0.00349 (19)
W70.0252 (2)0.0273 (3)0.0265 (2)0.0041 (2)0.00822 (19)0.00579 (19)
W80.0253 (2)0.0278 (3)0.0268 (2)0.0073 (2)0.00053 (19)0.00806 (19)
W90.0249 (2)0.0231 (3)0.0212 (2)0.0051 (2)0.00221 (18)0.00168 (18)
W100.0297 (3)0.0318 (3)0.0205 (2)0.0101 (2)0.00649 (18)0.00053 (19)
W110.0267 (2)0.0361 (3)0.0193 (2)0.0064 (2)0.00222 (18)0.00202 (19)
W120.0182 (2)0.0292 (3)0.0225 (2)0.00569 (19)0.00093 (17)0.00229 (18)
W130.0206 (2)0.0273 (3)0.0183 (2)0.00679 (19)0.00361 (17)0.00256 (18)
W140.0213 (2)0.0300 (3)0.0216 (2)0.0084 (2)0.00067 (17)0.00539 (19)
W150.0214 (2)0.0334 (3)0.0273 (2)0.0111 (2)0.00521 (18)0.0021 (2)
W160.0309 (3)0.0251 (3)0.0305 (2)0.0104 (2)0.0071 (2)0.0003 (2)
W170.0265 (3)0.0247 (3)0.0353 (3)0.0040 (2)0.0018 (2)0.0009 (2)
W180.0306 (3)0.0236 (3)0.0260 (2)0.0072 (2)0.00503 (19)0.00456 (19)
P10.0185 (13)0.0166 (15)0.0157 (12)0.0048 (11)0.0020 (10)0.0036 (10)
P20.0200 (14)0.0179 (15)0.0163 (12)0.0049 (12)0.0010 (10)0.0011 (11)
O10.032 (5)0.043 (6)0.029 (4)0.009 (4)0.008 (4)0.004 (4)
O20.034 (5)0.052 (6)0.021 (4)0.012 (4)0.002 (4)0.003 (4)
O30.020 (4)0.043 (6)0.038 (5)0.012 (4)0.001 (3)0.001 (4)
O40.027 (4)0.042 (6)0.028 (4)0.010 (4)0.006 (3)0.005 (4)
O50.033 (5)0.042 (6)0.028 (4)0.012 (4)0.002 (4)0.002 (4)
O60.023 (4)0.042 (6)0.044 (5)0.014 (4)0.006 (4)0.006 (4)
O70.040 (5)0.027 (5)0.039 (5)0.008 (4)0.013 (4)0.010 (4)
O80.039 (5)0.033 (5)0.034 (5)0.008 (4)0.000 (4)0.009 (4)
O90.034 (5)0.035 (5)0.021 (4)0.009 (4)0.001 (3)0.002 (3)
O100.048 (6)0.047 (6)0.031 (5)0.010 (5)0.012 (4)0.001 (4)
O110.042 (5)0.042 (6)0.024 (4)0.001 (4)0.003 (4)0.008 (4)
O120.021 (4)0.045 (6)0.027 (4)0.008 (4)0.008 (3)0.005 (4)
O130.040 (5)0.031 (5)0.019 (4)0.008 (4)0.007 (3)0.000 (3)
O140.032 (5)0.031 (5)0.031 (4)0.005 (4)0.000 (4)0.005 (4)
O150.028 (5)0.054 (6)0.038 (5)0.017 (4)0.010 (4)0.008 (4)
O160.049 (6)0.030 (5)0.038 (5)0.011 (4)0.008 (4)0.002 (4)
O170.035 (5)0.023 (5)0.053 (6)0.004 (4)0.006 (4)0.003 (4)
O180.046 (5)0.029 (5)0.031 (4)0.007 (4)0.004 (4)0.010 (4)
O190.039 (5)0.037 (5)0.013 (3)0.011 (4)0.001 (3)0.001 (3)
O200.030 (4)0.026 (5)0.029 (4)0.004 (4)0.010 (3)0.003 (3)
O210.013 (4)0.037 (5)0.023 (4)0.013 (3)0.009 (3)0.007 (3)
O220.035 (5)0.029 (5)0.015 (3)0.014 (4)0.000 (3)0.007 (3)
O230.020 (4)0.020 (4)0.033 (4)0.002 (3)0.005 (3)0.007 (3)
O240.030 (4)0.028 (5)0.027 (4)0.012 (4)0.007 (3)0.002 (3)
O250.026 (4)0.037 (5)0.019 (4)0.003 (4)0.003 (3)0.006 (3)
O260.027 (4)0.027 (5)0.032 (4)0.005 (4)0.004 (3)0.007 (4)
O270.029 (4)0.025 (5)0.024 (4)0.008 (4)0.001 (3)0.007 (3)
O280.022 (4)0.027 (5)0.019 (4)0.008 (3)0.002 (3)0.003 (3)
O290.016 (4)0.028 (5)0.025 (4)0.004 (3)0.002 (3)0.004 (3)
O300.023 (4)0.029 (5)0.028 (4)0.007 (4)0.004 (3)0.006 (3)
O310.031 (4)0.039 (5)0.019 (4)0.006 (4)0.006 (3)0.014 (4)
O320.030 (5)0.030 (5)0.036 (4)0.012 (4)0.003 (4)0.006 (4)
O330.022 (4)0.027 (5)0.031 (4)0.003 (4)0.000 (3)0.004 (3)
O340.036 (5)0.038 (5)0.019 (4)0.011 (4)0.001 (3)0.002 (3)
O350.018 (4)0.031 (5)0.029 (4)0.006 (4)0.006 (3)0.002 (3)
O360.020 (4)0.024 (4)0.028 (4)0.007 (3)0.007 (3)0.003 (3)
O370.028 (4)0.028 (5)0.023 (4)0.006 (4)0.000 (3)0.004 (3)
O380.023 (4)0.037 (5)0.034 (4)0.015 (4)0.004 (3)0.005 (4)
O390.035 (5)0.033 (5)0.031 (4)0.015 (4)0.010 (4)0.004 (4)
O400.029 (5)0.035 (5)0.030 (4)0.014 (4)0.002 (3)0.008 (4)
O410.029 (4)0.029 (5)0.027 (4)0.005 (4)0.001 (3)0.002 (3)
O420.022 (4)0.029 (5)0.029 (4)0.005 (4)0.007 (3)0.006 (3)
O430.025 (4)0.029 (5)0.026 (4)0.001 (4)0.002 (3)0.005 (3)
O440.035 (5)0.020 (4)0.028 (4)0.011 (4)0.006 (3)0.007 (3)
O450.030 (4)0.029 (5)0.032 (4)0.015 (4)0.005 (3)0.001 (4)
O460.038 (5)0.027 (5)0.023 (4)0.001 (4)0.006 (3)0.008 (3)
O470.029 (4)0.031 (5)0.030 (4)0.004 (4)0.010 (3)0.001 (4)
O480.029 (4)0.029 (5)0.038 (5)0.012 (4)0.006 (4)0.011 (4)
O490.027 (4)0.023 (4)0.020 (4)0.005 (3)0.008 (3)0.008 (3)
O500.024 (4)0.021 (4)0.018 (3)0.008 (3)0.001 (3)0.003 (3)
O510.022 (4)0.025 (4)0.010 (3)0.006 (3)0.008 (3)0.003 (3)
O520.020 (4)0.017 (4)0.018 (3)0.002 (3)0.001 (3)0.000 (3)
O530.020 (4)0.028 (5)0.025 (4)0.006 (3)0.003 (3)0.004 (3)
O540.022 (4)0.018 (4)0.021 (4)0.000 (3)0.005 (3)0.002 (3)
O550.015 (4)0.024 (4)0.023 (4)0.010 (3)0.009 (3)0.006 (3)
O560.019 (4)0.021 (4)0.026 (4)0.000 (3)0.003 (3)0.002 (3)
O570.036 (5)0.033 (5)0.021 (4)0.006 (4)0.008 (3)0.001 (3)
O580.032 (4)0.023 (5)0.025 (4)0.005 (4)0.002 (3)0.000 (3)
O590.020 (4)0.028 (5)0.025 (4)0.012 (3)0.004 (3)0.009 (3)
O600.025 (4)0.013 (4)0.024 (4)0.004 (3)0.008 (3)0.006 (3)
O610.018 (4)0.033 (5)0.025 (4)0.006 (3)0.000 (3)0.004 (3)
O620.021 (4)0.032 (5)0.025 (4)0.008 (4)0.001 (3)0.000 (3)
Zn10.0236 (7)0.0593 (11)0.0332 (8)0.0004 (7)0.0010 (6)0.0039 (7)
O630.041 (5)0.038 (6)0.032 (4)0.001 (4)0.000 (4)0.010 (4)
S10.051 (2)0.036 (2)0.0357 (17)0.0083 (17)0.0056 (15)0.0019 (15)
C10.068 (11)0.052 (11)0.054 (9)0.012 (9)0.005 (8)0.003 (8)
C20.065 (11)0.047 (10)0.052 (9)0.013 (8)0.028 (8)0.007 (7)
O640.045 (7)0.096 (10)0.068 (8)0.008 (7)0.004 (6)0.005 (7)
S20.029 (2)0.046 (3)0.055 (3)0.007 (2)0.006 (2)0.001 (2)
C30.048 (10)0.116 (17)0.048 (9)0.031 (11)0.014 (8)0.012 (10)
C40.040 (9)0.077 (13)0.074 (11)0.009 (9)0.029 (8)0.029 (10)
S2A0.028 (8)0.019 (8)0.084 (12)0.006 (7)0.006 (8)0.004 (8)
C3A0.048 (10)0.116 (17)0.048 (9)0.031 (11)0.014 (8)0.012 (10)
C4A0.040 (9)0.077 (13)0.074 (11)0.009 (9)0.029 (8)0.029 (10)
O650.060 (7)0.051 (7)0.071 (7)0.000 (5)0.028 (6)0.009 (6)
S30.039 (2)0.047 (3)0.052 (2)0.011 (2)0.006 (2)0.008 (2)
C50.11 (2)0.14 (3)0.16 (3)0.07 (2)0.054 (19)0.05 (2)
C60.068 (12)0.068 (12)0.052 (10)0.019 (10)0.009 (8)0.006 (9)
S3A0.077 (17)0.061 (17)0.061 (15)0.017 (12)0.021 (13)0.018 (14)
C5A0.11 (2)0.14 (3)0.16 (3)0.07 (2)0.054 (19)0.05 (2)
C6A0.068 (12)0.068 (12)0.052 (10)0.019 (10)0.009 (8)0.006 (9)
O660.029 (5)0.097 (9)0.030 (5)0.022 (5)0.006 (4)0.002 (5)
S40.040 (2)0.139 (5)0.041 (2)0.029 (3)0.0030 (18)0.006 (3)
C70.103 (18)0.21 (3)0.033 (9)0.049 (19)0.006 (10)0.022 (13)
C80.22 (3)0.17 (3)0.049 (12)0.09 (3)0.050 (16)0.000 (15)
O670.029 (5)0.050 (6)0.050 (5)0.008 (4)0.002 (4)0.013 (5)
S50.0279 (16)0.037 (2)0.0449 (18)0.0059 (14)0.0055 (14)0.0033 (15)
C90.062 (11)0.075 (13)0.064 (11)0.013 (10)0.027 (9)0.002 (9)
C100.110 (18)0.100 (18)0.060 (12)0.053 (14)0.013 (11)0.014 (11)
O680.037 (6)0.113 (10)0.042 (5)0.038 (6)0.007 (5)0.011 (6)
S60.0342 (18)0.046 (2)0.0356 (17)0.0083 (16)0.0012 (14)0.0004 (15)
C110.048 (10)0.086 (14)0.094 (13)0.046 (10)0.019 (9)0.008 (11)
C120.16 (2)0.064 (14)0.055 (11)0.045 (14)0.034 (13)0.028 (10)
Zn20.0314 (8)0.0365 (9)0.0392 (8)0.0111 (7)0.0007 (6)0.0004 (7)
O690.081 (8)0.054 (7)0.055 (6)0.036 (7)0.012 (6)0.013 (5)
O700.054 (6)0.034 (6)0.050 (6)0.015 (5)0.007 (5)0.005 (4)
C130.072 (11)0.018 (7)0.062 (9)0.015 (7)0.041 (8)0.010 (6)
C140.090 (16)0.078 (15)0.088 (14)0.027 (13)0.020 (12)0.019 (11)
O710.038 (6)0.049 (7)0.069 (7)0.020 (5)0.010 (5)0.007 (5)
S80.0305 (16)0.038 (2)0.0315 (15)0.0131 (14)0.0020 (13)0.0006 (13)
C150.040 (9)0.061 (11)0.083 (12)0.022 (8)0.015 (8)0.004 (9)
C160.058 (11)0.103 (16)0.045 (9)0.018 (11)0.002 (8)0.003 (9)
O720.044 (6)0.055 (7)0.049 (5)0.026 (5)0.008 (4)0.001 (5)
S90.040 (2)0.045 (3)0.038 (2)0.018 (2)0.0069 (18)0.0013 (19)
C170.053 (11)0.073 (13)0.102 (14)0.042 (10)0.020 (10)0.003 (11)
C180.131 (19)0.101 (16)0.053 (10)0.078 (15)0.014 (11)0.022 (10)
S9A0.059 (12)0.110 (17)0.063 (12)0.058 (12)0.043 (10)0.039 (11)
C17A0.053 (11)0.073 (13)0.102 (14)0.042 (10)0.020 (10)0.003 (11)
C18A0.131 (19)0.101 (16)0.053 (10)0.078 (15)0.014 (11)0.022 (10)
O730.041 (6)0.060 (7)0.060 (6)0.005 (5)0.004 (5)0.008 (5)
S100.045 (2)0.074 (3)0.070 (3)0.011 (2)0.003 (2)0.019 (2)
C190.083 (14)0.058 (12)0.074 (12)0.007 (10)0.027 (10)0.016 (10)
C200.081 (16)0.075 (16)0.15 (2)0.016 (13)0.036 (15)0.018 (15)
O740.041 (6)0.092 (9)0.034 (5)0.011 (6)0.002 (4)0.021 (5)
Zn30.0294 (7)0.0425 (9)0.0255 (7)0.0054 (7)0.0015 (6)0.0066 (6)
S110.035 (2)0.053 (3)0.0338 (19)0.0019 (19)0.0026 (16)0.0003 (18)
C210.075 (12)0.073 (12)0.025 (7)0.020 (10)0.002 (7)0.013 (7)
C220.043 (9)0.057 (11)0.059 (10)0.014 (8)0.014 (7)0.009 (8)
C21A0.075 (12)0.073 (12)0.025 (7)0.020 (10)0.002 (7)0.013 (7)
C22A0.043 (9)0.057 (11)0.059 (10)0.014 (8)0.014 (7)0.009 (8)
O750.049 (6)0.047 (6)0.027 (4)0.024 (5)0.009 (4)0.001 (4)
S120.0432 (19)0.048 (2)0.0249 (15)0.0184 (17)0.0018 (13)0.0018 (14)
C230.058 (10)0.041 (9)0.050 (8)0.026 (8)0.007 (7)0.011 (7)
C240.033 (8)0.073 (12)0.062 (10)0.010 (8)0.013 (7)0.002 (9)
O760.081 (9)0.056 (7)0.054 (6)0.028 (7)0.003 (6)0.008 (5)
S130.099 (4)0.060 (3)0.058 (3)0.029 (3)0.007 (3)0.006 (2)
C250.091 (18)0.12 (2)0.24 (3)0.007 (16)0.04 (2)0.14 (2)
C260.073 (16)0.061 (15)0.29 (4)0.001 (13)0.05 (2)0.05 (2)
O770.057 (7)0.068 (8)0.044 (6)0.010 (6)0.010 (5)0.013 (5)
S140.073 (4)0.055 (4)0.040 (3)0.005 (3)0.013 (3)0.003 (3)
C270.16 (3)0.14 (2)0.060 (13)0.08 (2)0.010 (14)0.037 (14)
C280.061 (13)0.108 (19)0.095 (15)0.008 (12)0.005 (11)0.016 (13)
S14A0.119 (13)0.064 (10)0.054 (8)0.002 (9)0.019 (8)0.015 (7)
C27A0.16 (3)0.14 (2)0.060 (13)0.08 (2)0.010 (14)0.037 (14)
C28A0.061 (13)0.108 (19)0.095 (15)0.008 (12)0.005 (11)0.016 (13)
O780.035 (5)0.080 (8)0.039 (5)0.013 (5)0.013 (4)0.019 (5)
S150.0348 (18)0.060 (3)0.0373 (18)0.0094 (17)0.0021 (14)0.0118 (16)
C290.032 (8)0.100 (14)0.054 (9)0.019 (9)0.006 (7)0.040 (9)
C300.045 (9)0.063 (11)0.035 (7)0.017 (8)0.000 (6)0.009 (7)
O790.057 (6)0.052 (7)0.028 (5)0.013 (5)0.004 (4)0.003 (4)
S160.061 (2)0.039 (2)0.0268 (16)0.0034 (18)0.0081 (15)0.0031 (14)
C310.079 (13)0.046 (10)0.058 (10)0.002 (9)0.004 (9)0.003 (8)
C320.044 (10)0.128 (18)0.037 (8)0.013 (10)0.002 (7)0.006 (9)
S180.058 (3)0.064 (3)0.078 (3)0.023 (2)0.029 (2)0.021 (2)
O810.043 (6)0.061 (8)0.085 (8)0.016 (6)0.029 (6)0.015 (6)
C330.039 (11)0.12 (2)0.17 (2)0.008 (12)0.011 (13)0.071 (19)
C340.076 (14)0.16 (2)0.059 (12)0.019 (15)0.025 (10)0.033 (13)
Geometric parameters (Å, º) top
W1—O11.708 (8)C9—H9C0.9700
W1—O571.898 (9)C10—H10A0.9700
W1—O241.899 (8)C10—H10B0.9700
W1—O191.905 (8)C10—H10C0.9700
W1—O251.941 (8)O68—S61.478 (10)
W1—O492.374 (7)S6—C111.737 (15)
W2—O21.694 (8)S6—C121.767 (18)
W2—O201.906 (8)C11—H11A0.9700
W2—O581.913 (8)C11—H11B0.9700
W2—O191.917 (8)C11—H11C0.9700
W2—O261.930 (8)C12—H12A0.9700
W2—O492.370 (7)C12—H12B0.9700
W3—O31.719 (7)C12—H12C0.9700
W3—O591.878 (8)Zn2—O692.052 (10)
W3—O201.896 (8)Zn2—O732.061 (10)
W3—O211.901 (7)Zn2—O722.067 (9)
W3—O271.938 (8)Zn2—O712.070 (10)
W3—O502.355 (7)Zn2—O702.114 (9)
W4—O41.689 (8)O69—H1690.8500
W4—O221.894 (7)O69—H2690.8500
W4—O601.902 (7)O70—C131.450 (15)
W4—O281.906 (8)O70—HO700.8501
W4—O211.932 (7)C13—C141.46 (2)
W4—O502.378 (7)C13—H13A0.9800
W5—O51.720 (8)C13—H13B0.9800
W5—O221.893 (8)C14—H14A0.9700
W5—O611.908 (8)C14—H14B0.9700
W5—O231.911 (8)C14—H14C0.9700
W5—O291.945 (8)O71—S81.530 (11)
W5—O512.368 (6)S8—C151.790 (14)
W6—O61.702 (8)S8—C161.800 (16)
W6—O241.884 (8)C15—H15A0.9700
W6—O621.903 (8)C15—H15B0.9700
W6—O231.904 (8)C15—H15C0.9700
W6—O301.923 (8)C16—H16A0.9700
W6—O512.371 (7)C16—H16B0.9700
W7—O71.712 (9)C16—H16C0.9700
W7—O251.885 (8)O72—S9A1.483 (19)
W7—O301.905 (7)O72—S91.532 (10)
W7—O311.914 (8)S9—C171.758 (17)
W7—O331.926 (8)S9—C181.776 (17)
W7—O522.372 (7)C17—H17A0.9700
W8—O81.703 (8)C17—H17B0.9700
W8—O271.889 (8)C17—H17C0.9700
W8—O261.899 (8)C18—H18A0.9700
W8—O321.924 (8)C18—H18B0.9700
W8—O311.945 (8)C18—H18C0.9700
W8—O522.379 (7)S9A—C17A1.76 (3)
W9—O91.717 (8)S9A—C18A1.73 (4)
W9—O291.882 (7)C17A—H17D0.9700
W9—O281.910 (8)C17A—H17E0.9700
W9—O331.919 (8)C17A—H17F0.9700
W9—O321.934 (8)C18A—H18D0.9700
W9—O522.360 (7)C18A—H18E0.9700
W10—O101.703 (8)C18A—H18F0.9700
W10—O391.865 (8)O73—S101.500 (11)
W10—O571.902 (9)S10—C191.756 (18)
W10—O341.921 (8)S10—C201.78 (2)
W10—O401.931 (9)C19—H19A0.9700
W10—O532.376 (7)C19—H19B0.9700
W11—O111.703 (8)C19—H19C0.9700
W11—O581.875 (8)C20—H20A0.9700
W11—O341.903 (8)C20—H20B0.9700
W11—O351.906 (8)C20—H20C0.9700
W11—O411.935 (8)O74—S11A1.29 (3)
W11—O532.357 (7)O74—S111.489 (11)
W12—O121.700 (8)O74—Zn32.086 (10)
W12—O351.885 (8)Zn3—O782.054 (8)
W12—O361.899 (7)Zn3—O752.069 (8)
W12—O421.906 (8)Zn3—O772.071 (10)
W12—O591.908 (8)Zn3—O762.117 (11)
W12—O542.361 (7)Zn3—O792.121 (10)
W13—O131.692 (7)S11—C221.764 (15)
W13—O601.888 (7)S11—C211.783 (14)
W13—O371.894 (8)C21—H21A0.9700
W13—O361.923 (7)C21—H21B0.9700
W13—O431.933 (8)C21—H21C0.9700
W13—O542.381 (7)C22—H22A0.9700
W14—O141.696 (8)C22—H22B0.9700
W14—O611.891 (8)C22—H22C0.9700
W14—O371.904 (8)S11A—C21A1.65 (3)
W14—O441.906 (8)S11A—C22A1.79 (3)
W14—O381.909 (8)C21A—H21D0.9700
W14—O552.383 (7)C21A—H21E0.9700
W15—O151.681 (8)C21A—H21F0.9700
W15—O621.891 (8)C22A—H22D0.9700
W15—O381.903 (8)C22A—H22E0.9700
W15—O391.924 (8)C22A—H22F0.9700
W15—O451.962 (9)O75—S121.517 (9)
W15—O552.371 (6)S12—C231.771 (14)
W16—O161.685 (8)S12—C241.777 (15)
W16—O451.876 (8)C23—H23A0.9700
W16—O401.894 (8)C23—H23B0.9700
W16—O461.924 (8)C23—H23C0.9700
W16—O481.931 (8)C24—H24A0.9700
W16—O562.374 (7)C24—H24B0.9700
W17—O171.684 (9)C24—H24C0.9700
W17—O411.891 (8)O76—S131.506 (12)
W17—O461.903 (8)S13—C251.64 (2)
W17—O421.907 (8)S13—C261.83 (2)
W17—O471.939 (8)C25—H25A0.9700
W17—O562.377 (7)C25—H25B0.9700
W18—O181.706 (8)C25—H25C0.9700
W18—O431.892 (8)C26—H26A0.9700
W18—O471.899 (8)C26—H26B0.9700
W18—O481.909 (8)C26—H26C0.9700
W18—O441.924 (8)O77—S14A1.423 (18)
W18—O562.388 (7)O77—S141.499 (11)
P1—O501.513 (8)S14—C271.77 (2)
P1—O511.520 (7)S14—C281.85 (2)
P1—O491.530 (8)C27—H27A0.9700
P1—O521.594 (8)C27—H27B0.9700
P2—O551.520 (7)C27—H27C0.9700
P2—O541.520 (7)C28—H28A0.9700
P2—O531.522 (8)C28—H28B0.9700
P2—O561.574 (8)C28—H28C0.9700
O9—Zn22.234 (8)S14A—C28A1.80 (3)
Zn1—O652.066 (12)S14A—C27A1.86 (3)
Zn1—O662.079 (9)C27A—H27D0.9700
Zn1—O632.082 (8)C27A—H27E0.9700
Zn1—O642.094 (12)C27A—H27F0.9700
Zn1—O672.097 (10)C28A—H28D0.9700
Zn1—O682.186 (11)C28A—H28E0.9700
O63—S11.501 (9)C28A—H28F0.9700
S1—C11.767 (15)O78—S151.516 (10)
S1—C21.784 (14)S15—C301.744 (16)
C1—H1A0.9700S15—C291.754 (13)
C1—H1B0.9700C29—H29A0.9700
C1—H1C0.9700C29—H29B0.9700
C2—H2A0.9700C29—H29C0.9700
C2—H2B0.9700C30—H30A0.9700
C2—H2C0.9700C30—H30B0.9700
O64—S2A1.146 (18)C30—H30C0.9700
O64—S21.487 (13)O79—S161.528 (9)
S2—C41.773 (15)S16—C311.741 (17)
S2—C31.813 (15)S16—C321.752 (17)
C3—H3A0.9700C31—H31A0.9700
C3—H3B0.9700C31—H31B0.9700
C3—H3C0.9700C31—H31C0.9700
C4—H4A0.9700C32—H32A0.9700
C4—H4B0.9700C32—H32B0.9700
C4—H4C0.9700C32—H32C0.9700
S2A—C3A1.78 (2)S18—O811.499 (10)
S2A—C4A1.87 (2)S18—C341.752 (19)
C3A—H3A10.9700S18—C331.80 (2)
C3A—H3A20.9700C33—H33A0.9700
C3A—H3A30.9700C33—H33B0.9700
C4A—H4A10.9700C33—H33C0.9700
C4A—H4A20.9700C34—H34A0.9700
C4A—H4A30.9700C34—H34B0.9700
O65—S3A1.47 (2)C34—H34C0.9700
O65—S31.556 (12)S19—C351.60 (2)
S3—C51.77 (2)S19—C361.63 (4)
S3—C61.777 (16)S19—O821.80 (3)
C5—H5A0.9700C35—H35A0.9700
C5—H5B0.9700C35—H35B0.9700
C5—H5C0.9700C35—H35C0.9700
C6—H6A0.9700C36—H36A0.9700
C6—H6B0.9700C36—H36B0.9700
C6—H6C0.9700C36—H36C0.9700
S3A—C6A1.60 (3)S19A—C35A1.50 (3)
S3A—C5A1.77 (4)S19A—C36A1.68 (4)
C5A—H5A10.9699S19A—O821.68 (3)
C5A—H5A20.9702C35A—H35D0.9700
C5A—H5A30.9698C35A—H35E0.9700
C6A—H6A10.9700C35A—H35F0.9700
C6A—H6A20.9698C36A—H36D0.9700
C6A—H6A30.9700C36A—H36E0.9700
O66—S41.502 (9)C36A—H36F0.9700
S4—C71.778 (18)C37—C381.36 (4)
S4—C81.86 (3)C37—H37A0.9700
C7—H7A0.9700C37—H37B0.9700
C7—H7B0.9700C37—H37C0.9700
C7—H7C0.9700C38—O831.39 (4)
C8—H8A0.9700C38—H38A0.9800
C8—H8B0.9700C38—H38B0.9800
C8—H8C0.9700O83—H830.8300
O67—S51.513 (10)O1W—H11W0.8500
S5—C101.732 (19)O1W—H21W0.8500
S5—C91.768 (15)O2W—H12W0.8501
C9—H9A0.9700O2W—H22W0.8499
C9—H9B0.9700
O1—W1—O5799.1 (4)H4B—C4—H4C109.5
O1—W1—O24102.4 (4)O64—S2A—C3A127.8 (16)
O57—W1—O2488.5 (3)O64—S2A—C4A117.3 (16)
O1—W1—O19100.4 (4)C3A—S2A—C4A95.1 (11)
O57—W1—O1991.5 (4)S2A—C3A—H3A1109.5
O24—W1—O19156.9 (3)S2A—C3A—H3A2109.5
O1—W1—O2596.7 (4)H3A1—C3A—H3A2109.5
O57—W1—O25163.9 (3)S2A—C3A—H3A3109.5
O24—W1—O2584.7 (3)H3A1—C3A—H3A3109.5
O19—W1—O2589.1 (3)H3A2—C3A—H3A3109.5
O1—W1—O49173.4 (3)S2A—C4A—H4A1109.5
O57—W1—O4983.9 (3)S2A—C4A—H4A2109.5
O24—W1—O4983.5 (3)H4A1—C4A—H4A2109.5
O19—W1—O4973.6 (3)S2A—C4A—H4A3109.5
O25—W1—O4980.8 (3)H4A1—C4A—H4A3109.5
O2—W2—O20102.5 (4)H4A2—C4A—H4A3109.5
O2—W2—O5899.3 (4)S3A—O65—Zn1142.5 (14)
O20—W2—O5887.0 (3)S3—O65—Zn1122.8 (7)
O2—W2—O1999.9 (4)O65—S3—C5104.9 (10)
O20—W2—O19157.5 (3)O65—S3—C6105.6 (8)
O58—W2—O1989.5 (3)C5—S3—C6101.6 (12)
O2—W2—O2697.3 (4)S3—C5—H5A109.5
O20—W2—O2686.9 (3)S3—C5—H5B109.5
O58—W2—O26163.2 (3)H5A—C5—H5B109.5
O19—W2—O2690.2 (4)S3—C5—H5C109.5
O2—W2—O49173.3 (3)H5A—C5—H5C109.5
O20—W2—O4984.1 (3)H5B—C5—H5C109.5
O58—W2—O4981.8 (3)S3—C6—H6A109.5
O19—W2—O4973.5 (3)S3—C6—H6B109.5
O26—W2—O4982.0 (3)H6A—C6—H6B109.5
O3—W3—O5998.7 (4)S3—C6—H6C109.5
O3—W3—O20101.6 (4)H6A—C6—H6C109.5
O59—W3—O2088.4 (3)H6B—C6—H6C109.5
O3—W3—O21100.2 (3)O65—S3A—C6A120 (2)
O59—W3—O2191.5 (3)O65—S3A—C5A108.7 (18)
O20—W3—O21157.9 (3)C6A—S3A—C5A108.9 (18)
O3—W3—O2797.6 (4)S3A—C5A—H5A1109.5
O59—W3—O27163.4 (3)S3A—C5A—H5A2109.5
O20—W3—O2785.3 (3)H5A1—C5A—H5A2109.5
O21—W3—O2788.7 (3)S3A—C5A—H5A3109.5
O3—W3—O50173.9 (3)H5A1—C5A—H5A3109.5
O59—W3—O5083.2 (3)H5A2—C5A—H5A3109.5
O20—W3—O5084.1 (3)S3A—C6A—H6A1109.5
O21—W3—O5073.9 (3)S3A—C6A—H6A2109.5
O27—W3—O5080.9 (3)H6A1—C6A—H6A2109.5
O4—W4—O22102.7 (3)S3A—C6A—H6A3109.5
O4—W4—O6098.7 (4)H6A1—C6A—H6A3109.5
O22—W4—O6088.9 (3)H6A2—C6A—H6A3109.5
O4—W4—O2897.6 (4)S4—O66—Zn1118.3 (5)
O22—W4—O2885.8 (3)O66—S4—C7104.6 (9)
O60—W4—O28163.6 (3)O66—S4—C8103.1 (10)
O4—W4—O21100.5 (3)C7—S4—C895.3 (12)
O22—W4—O21156.7 (3)S4—C7—H7A109.5
O60—W4—O2189.3 (3)S4—C7—H7B109.5
O28—W4—O2189.5 (3)H7A—C7—H7B109.5
O4—W4—O50173.3 (3)S4—C7—H7C109.5
O22—W4—O5083.9 (3)H7A—C7—H7C109.5
O60—W4—O5082.9 (3)H7B—C7—H7C109.5
O28—W4—O5081.1 (3)S4—C8—H8A109.5
O21—W4—O5072.9 (3)S4—C8—H8B109.5
O5—W5—O22102.6 (4)H8A—C8—H8B109.5
O5—W5—O6198.7 (4)S4—C8—H8C109.5
O22—W5—O6188.3 (3)H8A—C8—H8C109.5
O5—W5—O23100.4 (4)H8B—C8—H8C109.5
O22—W5—O23156.8 (3)S5—O67—Zn1125.7 (5)
O61—W5—O2391.8 (3)O67—S5—C10104.3 (9)
O5—W5—O2997.1 (4)O67—S5—C9105.6 (7)
O22—W5—O2984.9 (3)C10—S5—C997.9 (10)
O61—W5—O29163.8 (3)S5—C9—H9A109.5
O23—W5—O2988.8 (3)S5—C9—H9B109.5
O5—W5—O51173.3 (3)H9A—C9—H9B109.5
O22—W5—O5183.8 (3)S5—C9—H9C109.5
O61—W5—O5183.6 (3)H9A—C9—H9C109.5
O23—W5—O5173.2 (3)H9B—C9—H9C109.5
O29—W5—O5181.1 (3)S5—C10—H10A109.5
O6—W6—O24102.9 (4)S5—C10—H10B109.5
O6—W6—O6298.1 (4)H10A—C10—H10B109.5
O24—W6—O6288.5 (3)S5—C10—H10C109.5
O6—W6—O23100.5 (4)H10A—C10—H10C109.5
O24—W6—O23156.6 (3)H10B—C10—H10C109.5
O62—W6—O2389.2 (3)S6—O68—Zn1132.7 (7)
O6—W6—O3098.1 (4)O68—S6—C11106.8 (7)
O24—W6—O3086.2 (3)O68—S6—C12101.7 (10)
O62—W6—O30163.8 (3)C11—S6—C1296.7 (11)
O23—W6—O3089.6 (3)S6—C11—H11A109.5
O6—W6—O51173.7 (3)S6—C11—H11B109.5
O24—W6—O5183.4 (3)H11A—C11—H11B109.5
O62—W6—O5182.5 (3)S6—C11—H11C109.5
O23—W6—O5173.2 (3)H11A—C11—H11C109.5
O30—W6—O5181.7 (3)H11B—C11—H11C109.5
O7—W7—O25102.5 (4)S6—C12—H12A109.5
O7—W7—O30101.9 (4)S6—C12—H12B109.5
O25—W7—O3086.2 (3)H12A—C12—H12B109.5
O7—W7—O31100.3 (4)S6—C12—H12C109.5
O25—W7—O3190.4 (3)H12A—C12—H12C109.5
O30—W7—O31157.7 (3)H12B—C12—H12C109.5
O7—W7—O33100.6 (4)O69—Zn2—O7394.5 (5)
O25—W7—O33156.8 (3)O69—Zn2—O7294.0 (4)
O30—W7—O3388.0 (3)O73—Zn2—O7290.7 (4)
O31—W7—O3386.6 (3)O69—Zn2—O7192.3 (5)
O7—W7—O52170.8 (3)O73—Zn2—O71173.3 (4)
O25—W7—O5284.5 (3)O72—Zn2—O7189.0 (4)
O30—W7—O5284.3 (3)O69—Zn2—O7086.3 (4)
O31—W7—O5273.4 (3)O73—Zn2—O7093.5 (4)
O33—W7—O5272.6 (3)O72—Zn2—O70175.8 (4)
O8—W8—O27102.2 (4)O71—Zn2—O7086.7 (4)
O8—W8—O26103.3 (4)O69—Zn2—O9174.7 (4)
O27—W8—O2686.5 (3)O73—Zn2—O986.2 (4)
O8—W8—O3299.8 (4)O72—Zn2—O991.3 (3)
O27—W8—O3290.0 (3)O71—Zn2—O987.1 (4)
O26—W8—O32156.9 (3)O70—Zn2—O988.3 (3)
O8—W8—O31100.9 (4)Zn2—O69—H169140.4
O27—W8—O31156.9 (3)Zn2—O69—H269108.9
O26—W8—O3187.6 (4)H169—O69—H269107.7
O32—W8—O3186.8 (3)C13—O70—Zn2123.7 (8)
O8—W8—O52170.4 (4)C13—O70—HO70108.9
O27—W8—O5284.4 (3)Zn2—O70—HO70120.8
O26—W8—O5284.0 (3)O70—C13—C14112.0 (13)
O32—W8—O5273.0 (3)O70—C13—H13A109.2
O31—W8—O5272.7 (3)C14—C13—H13A109.2
O9—W9—O29102.8 (3)O70—C13—H13B109.2
O9—W9—O28103.6 (3)C14—C13—H13B109.2
O29—W9—O2886.6 (3)H13A—C13—H13B107.9
O9—W9—O33100.1 (4)C13—C14—H14A109.5
O29—W9—O3389.4 (3)C13—C14—H14B109.5
O28—W9—O33156.3 (3)H14A—C14—H14B109.5
O9—W9—O3299.7 (4)C13—C14—H14C109.5
O29—W9—O32157.5 (3)H14A—C14—H14C109.5
O28—W9—O3287.6 (3)H14B—C14—H14C109.5
O33—W9—O3287.2 (3)S8—O71—Zn2118.3 (5)
O9—W9—O52170.1 (3)O71—S8—C15103.2 (7)
O29—W9—O5284.4 (3)O71—S8—C16108.5 (8)
O28—W9—O5283.4 (3)C15—S8—C1697.3 (8)
O33—W9—O5273.0 (3)S8—C15—H15A109.5
O32—W9—O5273.3 (3)S8—C15—H15B109.5
O10—W10—O39102.3 (4)H15A—C15—H15B109.5
O10—W10—O5798.5 (4)S8—C15—H15C109.5
O39—W10—O5788.7 (4)H15A—C15—H15C109.5
O10—W10—O34100.4 (4)H15B—C15—H15C109.5
O39—W10—O34157.2 (3)S8—C16—H16A109.5
O57—W10—O3489.8 (4)S8—C16—H16B109.5
O10—W10—O4098.0 (4)H16A—C16—H16B109.5
O39—W10—O4086.1 (3)S8—C16—H16C109.5
O57—W10—O40163.4 (3)H16A—C16—H16C109.5
O34—W10—O4088.9 (3)H16B—C16—H16C109.5
O10—W10—O53173.4 (4)S9A—O72—Zn2143.6 (14)
O39—W10—O5384.1 (3)S9—O72—Zn2124.3 (6)
O57—W10—O5382.8 (3)O72—S9—C17105.4 (8)
O34—W10—O5373.1 (3)O72—S9—C18104.4 (8)
O40—W10—O5381.0 (3)C17—S9—C18100.6 (10)
O11—W11—O5898.9 (4)S9—C17—H17A109.5
O11—W11—O34100.0 (4)S9—C17—H17B109.5
O58—W11—O3493.1 (4)H17A—C17—H17B109.5
O11—W11—O35101.7 (4)S9—C17—H17C109.5
O58—W11—O3587.7 (3)H17A—C17—H17C109.5
O34—W11—O35157.9 (3)H17B—C17—H17C109.5
O11—W11—O4196.7 (4)S9—C18—H18A109.5
O58—W11—O41163.7 (3)S9—C18—H18B109.5
O34—W11—O4188.8 (3)H18A—C18—H18B109.5
O35—W11—O4184.5 (3)S9—C18—H18C109.5
O11—W11—O53173.5 (3)H18A—C18—H18C109.5
O58—W11—O5383.9 (3)H18B—C18—H18C109.5
O34—W11—O5373.9 (3)O72—S9A—C17A107.3 (14)
O35—W11—O5384.3 (3)O72—S9A—C18A108.6 (18)
O41—W11—O5381.1 (3)C17A—S9A—C18A102.0 (15)
O12—W12—O35101.8 (3)S9A—C17A—H17D109.5
O12—W12—O36100.6 (3)S9A—C17A—H17E109.5
O35—W12—O36157.5 (3)H17D—C17A—H17E109.5
O12—W12—O4297.9 (4)S9A—C17A—H17F109.5
O35—W12—O4286.9 (3)H17D—C17A—H17F109.5
O36—W12—O4290.3 (3)H17E—C17A—H17F109.5
O12—W12—O5998.5 (4)S9A—C18A—H18D109.5
O35—W12—O5988.0 (3)S9A—C18A—H18E109.5
O36—W12—O5988.4 (3)H18D—C18A—H18E109.5
O42—W12—O59163.6 (3)S9A—C18A—H18F109.5
O12—W12—O54174.1 (3)H18D—C18A—H18F109.5
O35—W12—O5484.1 (3)H18E—C18A—H18F109.5
O36—W12—O5473.4 (3)S10—O73—Zn2129.8 (6)
O42—W12—O5482.0 (3)O73—S10—C19106.9 (8)
O59—W12—O5481.9 (3)O73—S10—C20104.1 (10)
O13—W13—O6098.3 (3)C19—S10—C2093.0 (10)
O13—W13—O37102.5 (4)S10—C19—H19A109.5
O60—W13—O3788.4 (3)S10—C19—H19B109.5
O13—W13—O36100.1 (4)H19A—C19—H19B109.5
O60—W13—O3690.4 (3)S10—C19—H19C109.5
O37—W13—O36157.3 (3)H19A—C19—H19C109.5
O13—W13—O4397.0 (4)H19B—C19—H19C109.5
O60—W13—O43164.5 (3)S10—C20—H20A109.5
O37—W13—O4385.8 (3)S10—C20—H20B109.5
O36—W13—O4389.5 (3)H20A—C20—H20B109.5
O13—W13—O54172.5 (3)S10—C20—H20C109.5
O60—W13—O5483.5 (3)H20A—C20—H20C109.5
O37—W13—O5484.7 (3)H20B—C20—H20C109.5
O36—W13—O5472.6 (3)S11A—O74—Zn3146.5 (14)
O43—W13—O5481.7 (3)S11—O74—Zn3130.2 (7)
O14—W14—O6197.4 (4)O78—Zn3—O75177.5 (4)
O14—W14—O37102.5 (4)O78—Zn3—O7792.4 (4)
O61—W14—O3787.7 (3)O75—Zn3—O7790.1 (4)
O14—W14—O4498.9 (4)O78—Zn3—O7487.7 (4)
O61—W14—O44163.6 (3)O75—Zn3—O7489.8 (4)
O37—W14—O4487.2 (3)O77—Zn3—O74172.5 (5)
O14—W14—O3899.8 (4)O78—Zn3—O7688.6 (4)
O61—W14—O3889.1 (3)O75—Zn3—O7691.0 (4)
O37—W14—O38157.7 (3)O77—Zn3—O7692.5 (5)
O44—W14—O3889.8 (3)O74—Zn3—O7695.0 (5)
O14—W14—O55172.9 (3)O78—Zn3—O7989.8 (4)
O61—W14—O5581.7 (3)O75—Zn3—O7990.5 (3)
O37—W14—O5584.5 (3)O77—Zn3—O7989.7 (4)
O44—W14—O5582.3 (3)O74—Zn3—O7982.8 (4)
O38—W14—O5573.2 (3)O76—Zn3—O79177.3 (4)
O15—W15—O6298.7 (4)O74—S11—C22104.7 (7)
O15—W15—O38100.1 (4)O74—S11—C21106.8 (7)
O62—W15—O3891.9 (3)C22—S11—C2199.7 (8)
O15—W15—O39102.3 (4)S11—C21—H21A109.5
O62—W15—O3988.7 (3)S11—C21—H21B109.5
O38—W15—O39157.3 (3)H21A—C21—H21B109.5
O15—W15—O4596.9 (4)S11—C21—H21C109.5
O62—W15—O45164.0 (3)H21A—C21—H21C109.5
O38—W15—O4588.9 (3)H21B—C21—H21C109.5
O39—W15—O4584.4 (3)S11—C22—H22A109.5
O15—W15—O55173.4 (3)S11—C22—H22B109.5
O62—W15—O5583.5 (3)H22A—C22—H22B109.5
O38—W15—O5573.6 (3)S11—C22—H22C109.5
O39—W15—O5584.0 (3)H22A—C22—H22C109.5
O45—W15—O5581.4 (3)H22B—C22—H22C109.5
O16—W16—O45101.9 (4)O74—S11A—C21A127 (2)
O16—W16—O40102.3 (4)O74—S11A—C22A112.7 (19)
O45—W16—O4086.1 (4)C21A—S11A—C22A103.9 (17)
O16—W16—O46100.8 (4)S11A—C21A—H21D109.5
O45—W16—O46157.4 (3)S11A—C21A—H21E109.5
O40—W16—O4688.5 (4)H21D—C21A—H21E109.5
O16—W16—O48101.3 (4)S11A—C21A—H21F109.5
O45—W16—O4889.3 (4)H21D—C21A—H21F109.5
O40—W16—O48156.3 (3)H21E—C21A—H21F109.5
O46—W16—O4886.9 (3)S11A—C22A—H22D109.5
O16—W16—O56171.2 (4)S11A—C22A—H22E109.5
O45—W16—O5684.8 (3)H22D—C22A—H22E109.5
O40—W16—O5683.6 (3)S11A—C22A—H22F109.5
O46—W16—O5672.7 (3)H22D—C22A—H22F109.5
O48—W16—O5672.8 (3)H22E—C22A—H22F109.5
O17—W17—O41103.7 (4)S12—O75—Zn3122.5 (5)
O17—W17—O46101.9 (4)O75—S12—C23103.5 (6)
O41—W17—O4690.6 (3)O75—S12—C24103.7 (7)
O17—W17—O42101.8 (4)C23—S12—C2497.8 (8)
O41—W17—O4285.5 (3)S12—C23—H23A109.5
O46—W17—O42156.3 (3)S12—C23—H23B109.5
O17—W17—O47100.2 (4)H23A—C23—H23B109.5
O41—W17—O47155.9 (4)S12—C23—H23C109.5
O46—W17—O4787.1 (3)H23A—C23—H23C109.5
O42—W17—O4787.1 (3)H23B—C23—H23C109.5
O17—W17—O56171.2 (3)S12—C24—H24A109.5
O41—W17—O5683.7 (3)S12—C24—H24B109.5
O46—W17—O5673.0 (3)H24A—C24—H24B109.5
O42—W17—O5683.4 (3)S12—C24—H24C109.5
O47—W17—O5672.7 (3)H24A—C24—H24C109.5
O18—W18—O43101.9 (4)H24B—C24—H24C109.5
O18—W18—O47100.6 (4)S13—O76—Zn3144.4 (7)
O43—W18—O4789.8 (3)O76—S13—C2599.4 (12)
O18—W18—O48101.0 (4)O76—S13—C26107.4 (11)
O43—W18—O48157.0 (3)C25—S13—C2695.3 (13)
O47—W18—O4888.3 (3)S13—C25—H25A109.5
O18—W18—O44102.9 (4)S13—C25—H25B109.5
O43—W18—O4485.8 (3)H25A—C25—H25B109.5
O47—W18—O44156.5 (3)S13—C25—H25C109.5
O48—W18—O4487.0 (3)H25A—C25—H25C109.5
O18—W18—O56171.0 (3)H25B—C25—H25C109.5
O43—W18—O5684.6 (3)S13—C26—H26A109.5
O47—W18—O5673.1 (3)S13—C26—H26B109.5
O48—W18—O5672.9 (3)H26A—C26—H26B109.5
O44—W18—O5683.6 (3)S13—C26—H26C109.5
O50—P1—O51113.5 (4)H26A—C26—H26C109.5
O50—P1—O49111.6 (4)H26B—C26—H26C109.5
O51—P1—O49111.3 (4)S14A—O77—Zn3132.9 (11)
O50—P1—O52106.7 (4)S14—O77—Zn3139.7 (7)
O51—P1—O52106.3 (4)O77—S14—C27108.1 (10)
O49—P1—O52107.0 (4)O77—S14—C28104.4 (9)
O55—P2—O54111.8 (4)C27—S14—C2899.7 (13)
O55—P2—O53111.3 (4)S14—C27—H27A109.5
O54—P2—O53112.0 (4)S14—C27—H27B109.5
O55—P2—O56107.7 (4)H27A—C27—H27B109.5
O54—P2—O56106.8 (4)S14—C27—H27C109.5
O53—P2—O56107.0 (4)H27A—C27—H27C109.5
W9—O9—Zn2174.4 (5)H27B—C27—H27C109.5
W1—O19—W2122.8 (4)S14—C28—H28A109.5
W3—O20—W2151.5 (5)S14—C28—H28B109.5
W3—O21—W4122.5 (3)H28A—C28—H28B109.5
W5—O22—W4153.3 (4)S14—C28—H28C109.5
W6—O23—W5123.2 (4)H28A—C28—H28C109.5
W6—O24—W1153.2 (4)H28B—C28—H28C109.5
W7—O25—W1152.0 (4)O77—S14A—C28A110.4 (14)
W8—O26—W2150.0 (5)O77—S14A—C27A106.6 (14)
W8—O27—W3151.8 (4)C28A—S14A—C27A98.0 (12)
W4—O28—W9151.0 (4)S14A—C27A—H27D109.5
W9—O29—W5151.0 (4)S14A—C27A—H27E109.5
W7—O30—W6150.0 (5)H27D—C27A—H27E109.5
W7—O31—W8122.8 (4)S14A—C27A—H27F109.5
W8—O32—W9122.6 (4)H27D—C27A—H27F109.5
W9—O33—W7123.2 (4)H27E—C27A—H27F109.5
W11—O34—W10122.5 (4)S14A—C28A—H28D109.5
W12—O35—W11151.7 (4)S14A—C28A—H28E109.5
W12—O36—W13123.4 (4)H28D—C28A—H28E109.5
W13—O37—W14150.6 (4)S14A—C28A—H28F109.5
W15—O38—W14123.3 (4)H28D—C28A—H28F109.5
W10—O39—W15152.6 (5)H28E—C28A—H28F109.5
W16—O40—W10151.0 (4)S15—O78—Zn3124.1 (6)
W17—O41—W11152.7 (4)O78—S15—C30106.9 (7)
W17—O42—W12150.6 (4)O78—S15—C29104.2 (6)
W18—O43—W13151.6 (5)C30—S15—C2997.7 (8)
W14—O44—W18150.2 (4)S15—C29—H29A109.5
W16—O45—W15151.3 (4)S15—C29—H29B109.5
W17—O46—W16123.8 (4)H29A—C29—H29B109.5
W18—O47—W17123.7 (4)S15—C29—H29C109.5
W18—O48—W16123.7 (4)H29A—C29—H29C109.5
P1—O49—W2127.8 (4)H29B—C29—H29C109.5
P1—O49—W1128.7 (4)S15—C30—H30A109.5
W2—O49—W190.0 (2)S15—C30—H30B109.5
P1—O50—W3129.7 (4)H30A—C30—H30B109.5
P1—O50—W4127.4 (4)S15—C30—H30C109.5
W3—O50—W490.5 (2)H30A—C30—H30C109.5
P1—O51—W5128.2 (4)H30B—C30—H30C109.5
P1—O51—W6129.0 (4)S16—O79—Zn3122.0 (6)
W5—O51—W690.2 (2)O79—S16—C31101.7 (7)
P1—O52—W9124.6 (4)O79—S16—C32105.0 (6)
P1—O52—W7124.5 (4)C31—S16—C3299.5 (10)
W9—O52—W791.2 (3)S16—C31—H31A109.5
P1—O52—W8124.2 (4)S16—C31—H31B109.5
W9—O52—W891.1 (2)H31A—C31—H31B109.5
W7—O52—W891.0 (2)S16—C31—H31C109.5
P2—O53—W11128.5 (4)H31A—C31—H31C109.5
P2—O53—W10128.3 (4)H31B—C31—H31C109.5
W11—O53—W1090.2 (2)S16—C32—H32A109.5
P2—O54—W12127.9 (4)S16—C32—H32B109.5
P2—O54—W13128.2 (4)H32A—C32—H32B109.5
W12—O54—W1390.4 (2)S16—C32—H32C109.5
P2—O55—W15128.6 (4)H32A—C32—H32C109.5
P2—O55—W14127.5 (4)H32B—C32—H32C109.5
W15—O55—W1489.8 (2)O81—S18—C34103.7 (9)
P2—O56—W16124.6 (4)O81—S18—C33106.0 (10)
P2—O56—W17125.1 (4)C34—S18—C3395.4 (11)
W16—O56—W1790.6 (3)S18—C33—H33A109.5
P2—O56—W18124.9 (4)S18—C33—H33B109.5
W16—O56—W1890.6 (3)H33A—C33—H33B109.5
W17—O56—W1890.5 (3)S18—C33—H33C109.5
W1—O57—W10163.0 (5)H33A—C33—H33C109.5
W11—O58—W2164.7 (5)H33B—C33—H33C109.5
W3—O59—W12163.1 (4)S18—C34—H34A109.5
W13—O60—W4162.6 (4)S18—C34—H34B109.5
W14—O61—W5163.6 (4)H34A—C34—H34B109.5
W15—O62—W6163.4 (4)S18—C34—H34C109.5
O65—Zn1—O6693.9 (4)H34A—C34—H34C109.5
O65—Zn1—O6391.1 (4)H34B—C34—H34C109.5
O66—Zn1—O63174.7 (4)C35—S19—C36104.2 (16)
O65—Zn1—O6487.3 (5)C35—S19—O8297.8 (12)
O66—Zn1—O6493.8 (4)C36—S19—O82101.8 (17)
O63—Zn1—O6488.0 (4)S19—C35—H35A109.5
O65—Zn1—O6788.6 (4)S19—C35—H35B109.5
O66—Zn1—O6788.0 (4)H35A—C35—H35B109.5
O63—Zn1—O6790.6 (4)S19—C35—H35C109.5
O64—Zn1—O67175.6 (5)H35A—C35—H35C109.5
O65—Zn1—O68174.4 (4)H35B—C35—H35C109.5
O66—Zn1—O6884.2 (4)S19—C36—H36A109.5
O63—Zn1—O6890.6 (4)S19—C36—H36B109.5
O64—Zn1—O6898.1 (5)H36A—C36—H36B109.5
O67—Zn1—O6886.0 (4)S19—C36—H36C109.5
S1—O63—Zn1120.5 (5)H36A—C36—H36C109.5
O63—S1—C1105.6 (7)H36B—C36—H36C109.5
O63—S1—C2103.5 (7)C35A—S19A—C36A106 (2)
C1—S1—C297.4 (8)C35A—S19A—O82107.5 (17)
S1—C1—H1A109.5C36A—S19A—O82104.8 (18)
S1—C1—H1B109.5S19A—C35A—H35D109.5
H1A—C1—H1B109.5S19A—C35A—H35E109.5
S1—C1—H1C109.5H35D—C35A—H35E109.5
H1A—C1—H1C109.5S19A—C35A—H35F109.5
H1B—C1—H1C109.5H35D—C35A—H35F109.5
S1—C2—H2A109.5H35E—C35A—H35F109.5
S1—C2—H2B109.5S19A—C36A—H36D109.5
H2A—C2—H2B109.5S19A—C36A—H36E109.5
S1—C2—H2C109.5H36D—C36A—H36E109.5
H2A—C2—H2C109.5S19A—C36A—H36F109.5
H2B—C2—H2C109.5H36D—C36A—H36F109.5
S2A—O64—Zn1146.5 (13)H36E—C36A—H36F109.5
S2—O64—Zn1121.1 (8)C38—C37—H37A109.5
O64—S2—C4105.7 (8)C38—C37—H37B109.5
O64—S2—C3106.1 (8)H37A—C37—H37B109.5
C4—S2—C397.5 (10)C38—C37—H37C109.5
S2—C3—H3A109.5H37A—C37—H37C109.5
S2—C3—H3B109.5H37B—C37—H37C109.5
H3A—C3—H3B109.5C37—C38—O83104 (4)
S2—C3—H3C109.5C37—C38—H38A110.9
H3A—C3—H3C109.5O83—C38—H38A110.9
H3B—C3—H3C109.5C37—C38—H38B110.9
S2—C4—H4A109.5O83—C38—H38B110.9
S2—C4—H4B109.5H38A—C38—H38B109.0
H4A—C4—H4B109.5C38—O83—H83109.5
S2—C4—H4C109.5H11W—O1W—H21W107.7
H4A—C4—H4C109.5H12W—O2W—H22W107.7
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H11W···O790.852.122.934 (19)162
O1W—H21W···O3i0.852.183.005 (19)165
O2W—H12W···S130.852.733.30 (2)125
O2W—H12W···O760.851.872.63 (2)147
O2W—H22W···O17ii0.851.972.72 (3)146
O69—H269···O81iii0.851.962.696 (16)144
O70—HO70···O81iii0.852.182.856 (15)136
C2—H2A···O8i0.972.493.313 (19)143
C2—H2C···O16ii0.972.503.330 (19)144
C3—H3B···O630.972.573.31 (2)133
C9—H9C···O11iv0.972.553.48 (2)161
C10—H10C···O8i0.972.553.36 (2)141
C11—H11A···O1v0.972.573.49 (2)160
C13—H13A···O320.982.463.345 (16)150
C15—H15A···O40.972.363.05 (2)127
C15—H15C···O36vi0.972.573.531 (19)171
C16—H16B···O12vi0.972.583.39 (2)142
C17—H17C···O730.972.553.27 (2)131
C19—H19A···O330.972.453.36 (2)158
C23—H23A···O21i0.972.393.357 (17)176
C24—H24A···O32i0.972.573.477 (19)156
C26—H26C···O750.972.583.31 (3)132
C27—H27A···O34iv0.972.403.17 (2)136
C27—H27B···O17ii0.972.423.38 (3)172
C29—H29A···O7vii0.972.453.279 (19)143
C30—H30B···O740.972.583.192 (18)121
C30—H30C···O1iv0.972.523.449 (16)159
C31—H31A···O19iv0.972.563.195 (17)123
C32—H32A···O2iv0.972.533.365 (18)144
C33—H33A···O43viii0.972.583.50 (2)159
C37—H37A···S130.972.803.46 (2)126
C37—H37A···O760.972.022.93 (2)154
Symmetry codes: (i) x, y+1, z1; (ii) x, y, z1; (iii) x+1, y, z+1; (iv) x+2, y+1, z+1; (v) x+1, y+1, z+1; (vi) x+2, y, z+1; (vii) x+1, y+1, z1; (viii) x1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H11W···O790.852.122.934 (19)162
O1W—H21W···O3i0.852.183.005 (19)165
O2W—H12W···S130.852.733.30 (2)125
O2W—H12W···O760.851.872.63 (2)147
O2W—H22W···O17ii0.851.972.72 (3)146
O69—H269···O81iii0.851.962.696 (16)144
O70—HO70···O81iii0.852.182.856 (15)136
C2—H2A···O8i0.972.493.313 (19)143
C2—H2C···O16ii0.972.503.330 (19)144
C3—H3B···O630.972.573.31 (2)133
C9—H9C···O11iv0.972.553.48 (2)161
C10—H10C···O8i0.972.553.36 (2)141
C11—H11A···O1v0.972.573.49 (2)160
C13—H13A···O320.982.463.345 (16)150
C15—H15A···O40.972.363.05 (2)127
C15—H15C···O36vi0.972.573.531 (19)171
C16—H16B···O12vi0.972.583.39 (2)142
C17—H17C···O730.972.553.27 (2)131
C19—H19A···O330.972.453.36 (2)158
C23—H23A···O21i0.972.393.357 (17)176
C24—H24A···O32i0.972.573.477 (19)156
C26—H26C···O750.972.583.31 (3)132
C27—H27A···O34iv0.972.403.17 (2)136
C27—H27B···O17ii0.972.423.38 (3)172
C29—H29A···O7vii0.972.453.279 (19)143
C30—H30B···O740.972.583.192 (18)121
C30—H30C···O1iv0.972.523.449 (16)159
C31—H31A···O19iv0.972.563.195 (17)123
C32—H32A···O2iv0.972.533.365 (18)144
C33—H33A···O43viii0.972.583.50 (2)159
C37—H37A···S130.972.803.46 (2)126
C37—H37A···O760.972.022.93 (2)154
Symmetry codes: (i) x, y+1, z1; (ii) x, y, z1; (iii) x+1, y, z+1; (iv) x+2, y+1, z+1; (v) x+1, y+1, z+1; (vi) x+2, y, z+1; (vii) x+1, y+1, z1; (viii) x1, y, z.

Experimental details

Crystal data
Chemical formula[Zn(C2H6OS)6]2[Zn(P2W18O62)(C2H6OS)3(C2H6O)(H2O)]·2C2H6OS·C2H6O·1.5H2O
Mr6024.70
Crystal system, space groupTriclinic, P1
Temperature (K)223
a, b, c (Å)17.377 (1), 18.889 (8), 19.705 (6)
α, β, γ (°)94.766 (2), 90.035 (3), 104.681 (2)
V3)6233 (3)
Z2
Radiation typeMo Kα
µ (mm1)17.50
Crystal size (mm)0.20 × 0.18 × 0.03
Data collection
DiffractometerBruker–Nonius KappaCCD
Absorption correctionMulti-scan
(SORTAV; Blessing, 1995)
Tmin, Tmax0.107, 0.237
No. of measured, independent and
observed [I > 2σ(I)] reflections
117368, 27441, 19368
Rint0.097
(sin θ/λ)max1)0.641
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.051, 0.131, 0.98
No. of reflections27441
No. of parameters1459
No. of restraints44
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)3.22, 3.34

Computer programs: COLLECT (Nonius, 2002), DENZO/SCALEPACK (Otwinowski & Minor, 1997), SORTAV (Blessing, 1995), CALC-OH (Nardelli (1999), SIR2004 (Burla et al., 2005), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012).

 

Acknowledgements

The authors gratefully acknowledge financial support from the Ministry of Higher Education and Scientific Research of Tunisia and acknowledge Dr Michel Giorgi, from the University of Aix-Marseille for the data collection.

References

First citationBlessing, R. H. (1995). Acta Cryst. A51, 33–38.  CrossRef CAS Web of Science IUCr Journals Google Scholar
First citationBurla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381–388.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationDhifallah, F., Belkhiria, M. S., Leclerc, N. & Cadot, E. (2016). Inorg. Chim. Acta, 441, 15–19.  CrossRef CAS Google Scholar
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