metal-organic compounds
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
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.
CCDC reference: 1463749
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). The molecular structure of the coordination complex cation [Zn(C2H6OS)6]2+ is presented in Fig. 1. 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.
In the cluster anion [Zn(α-P2W18O62)(C2H5OH)(C2H6OS)3(H2O)]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 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). The ligands around the Zn2 ion are arranged in a meridional fashion.
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).
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) 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.
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) (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 . 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 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.
details are summarized in Table 2
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Structural data
CCDC reference: 1463749
10.1107/S2414314616004065/xu4002sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S2414314616004065/xu4002Isup2.hkl
In this paper, we report on the synthesis and 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).
of the title compound, based on Wells–Dawson polyanion (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.
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.
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.
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.
Crystal data, data collection and structure
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.In this paper, we report on the synthesis and 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).
of the title compound, based on Wells–Dawson polyanion (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.
Data collection: COLLECT (Nonius, 2002); cell
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).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. | |
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. | |
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. |
[Zn(C2H6OS)6]2[Zn(P2W18O62)(C2H6OS)3(C2H6O)(H2O)]·2C2H6OS·C2H6O·1.5H2O | Z = 2 |
Mr = 6024.70 | F(000) = 5478 |
Triclinic, P1 | Dx = 3.210 Mg m−3 |
a = 17.377 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 18.889 (8) Å | Cell parameters from 117368 reflections |
c = 19.705 (6) Å | θ = 1.0–30.1° |
α = 94.766 (2)° | µ = 17.50 mm−1 |
β = 90.035 (3)° | T = 223 K |
γ = 104.681 (2)° | Prism, colorless |
V = 6233 (3) Å3 | 0.20 × 0.18 × 0.03 mm |
Bruker–Nonius KappaCCD diffractometer | 19368 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.097 |
φ & ω scans | θmax = 27.1°, θmin = 2.1° |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | h = −24→24 |
Tmin = 0.107, Tmax = 0.237 | k = −26→23 |
117368 measured reflections | l = −27→27 |
27441 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.051 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.131 | H-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 parameters | Δρmax = 3.22 e Å−3 |
44 restraints | Δρmin = −3.34 e Å−3 |
[Zn(C2H6OS)6]2[Zn(P2W18O62)(C2H6OS)3(C2H6O)(H2O)]·2C2H6OS·C2H6O·1.5H2O | γ = 104.681 (2)° |
Mr = 6024.70 | V = 6233 (3) Å3 |
Triclinic, P1 | Z = 2 |
a = 17.377 (1) Å | Mo Kα radiation |
b = 18.889 (8) Å | µ = 17.50 mm−1 |
c = 19.705 (6) Å | T = 223 K |
α = 94.766 (2)° | 0.20 × 0.18 × 0.03 mm |
β = 90.035 (3)° |
Bruker–Nonius KappaCCD diffractometer | 27441 independent reflections |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | 19368 reflections with I > 2σ(I) |
Tmin = 0.107, Tmax = 0.237 | Rint = 0.097 |
117368 measured reflections |
R[F2 > 2σ(F2)] = 0.051 | 44 restraints |
wR(F2) = 0.131 | H-atom parameters constrained |
S = 0.98 | Δρmax = 3.22 e Å−3 |
27441 reflections | Δρmin = −3.34 e Å−3 |
1459 parameters |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
W1 | 0.69139 (3) | 0.08588 (3) | 0.90578 (2) | 0.02521 (11) | |
W2 | 0.88176 (3) | 0.07796 (3) | 0.89459 (2) | 0.02635 (11) | |
W3 | 0.97022 (3) | 0.05702 (3) | 0.72658 (2) | 0.02274 (10) | |
W4 | 0.85745 (3) | 0.03864 (3) | 0.58448 (2) | 0.02183 (10) | |
W5 | 0.64813 (3) | 0.04649 (3) | 0.59669 (2) | 0.02263 (11) | |
W6 | 0.56830 (3) | 0.06625 (3) | 0.74996 (2) | 0.02549 (11) | |
W7 | 0.63011 (3) | −0.09439 (3) | 0.80395 (2) | 0.02659 (11) | |
W8 | 0.82283 (3) | −0.10040 (3) | 0.79098 (2) | 0.02621 (11) | |
W9 | 0.70830 (3) | −0.11609 (3) | 0.64886 (2) | 0.02326 (11) | |
W10 | 0.75050 (3) | 0.29067 (3) | 0.89805 (2) | 0.02707 (11) | |
W11 | 0.94086 (3) | 0.28280 (3) | 0.88869 (2) | 0.02789 (12) | |
W12 | 1.03064 (3) | 0.26142 (3) | 0.72179 (2) | 0.02339 (11) | |
W13 | 0.92015 (3) | 0.24284 (3) | 0.57792 (2) | 0.02189 (10) | |
W14 | 0.71155 (3) | 0.25120 (3) | 0.58862 (2) | 0.02378 (11) | |
W15 | 0.62944 (3) | 0.27060 (3) | 0.74089 (2) | 0.02665 (11) | |
W16 | 0.78916 (3) | 0.44130 (3) | 0.78387 (2) | 0.02834 (12) | |
W17 | 0.98177 (3) | 0.43618 (3) | 0.77634 (3) | 0.02951 (12) | |
W18 | 0.87264 (3) | 0.41972 (3) | 0.63091 (2) | 0.02654 (11) | |
P1 | 0.76835 (16) | 0.05641 (15) | 0.74258 (13) | 0.0168 (5) | |
P2 | 0.83276 (16) | 0.27245 (16) | 0.73596 (13) | 0.0182 (6) | |
O1 | 0.6314 (5) | 0.0773 (5) | 0.9749 (4) | 0.035 (2) | |
O2 | 0.9435 (5) | 0.0670 (5) | 0.9572 (4) | 0.036 (2) | |
O3 | 1.0619 (5) | 0.0398 (5) | 0.7365 (4) | 0.033 (2) | |
O4 | 0.8762 (5) | 0.0100 (5) | 0.5041 (4) | 0.0323 (19) | |
O5 | 0.6005 (5) | 0.0197 (5) | 0.5187 (4) | 0.034 (2) | |
O6 | 0.4709 (5) | 0.0547 (5) | 0.7699 (4) | 0.035 (2) | |
O7 | 0.5534 (5) | −0.1530 (5) | 0.8412 (4) | 0.035 (2) | |
O8 | 0.8681 (5) | −0.1629 (5) | 0.8192 (4) | 0.035 (2) | |
O9 | 0.6813 (5) | −0.1896 (5) | 0.5887 (4) | 0.0300 (19) | |
O10 | 0.7016 (6) | 0.3184 (5) | 0.9660 (4) | 0.042 (2) | |
O11 | 1.0139 (5) | 0.3073 (5) | 0.9502 (4) | 0.038 (2) | |
O12 | 1.1309 (5) | 0.2769 (5) | 0.7313 (4) | 0.032 (2) | |
O13 | 0.9516 (5) | 0.2486 (5) | 0.4969 (4) | 0.0298 (19) | |
O14 | 0.6733 (5) | 0.2568 (5) | 0.5106 (4) | 0.0315 (19) | |
O15 | 0.5432 (5) | 0.2924 (5) | 0.7585 (4) | 0.038 (2) | |
O16 | 0.7510 (6) | 0.5104 (5) | 0.8157 (4) | 0.039 (2) | |
O17 | 1.0648 (5) | 0.5015 (5) | 0.8008 (5) | 0.039 (2) | |
O18 | 0.8869 (5) | 0.4760 (5) | 0.5662 (4) | 0.036 (2) | |
O19 | 0.7868 (5) | 0.0738 (5) | 0.9453 (3) | 0.0293 (19) | |
O20 | 0.9483 (5) | 0.0866 (4) | 0.8173 (4) | 0.0286 (18) | |
O21 | 0.9510 (4) | 0.0290 (4) | 0.6320 (4) | 0.0230 (17) | |
O22 | 0.7564 (5) | 0.0580 (4) | 0.5749 (3) | 0.0252 (18) | |
O23 | 0.5586 (4) | 0.0404 (4) | 0.6543 (4) | 0.0248 (17) | |
O24 | 0.6211 (5) | 0.0951 (4) | 0.8351 (4) | 0.0275 (18) | |
O25 | 0.6639 (5) | −0.0174 (5) | 0.8731 (4) | 0.0281 (18) | |
O26 | 0.8427 (5) | −0.0245 (4) | 0.8631 (4) | 0.0289 (18) | |
O27 | 0.9058 (5) | −0.0390 (4) | 0.7451 (4) | 0.0254 (17) | |
O28 | 0.8003 (4) | −0.0543 (4) | 0.6118 (3) | 0.0224 (16) | |
O29 | 0.6520 (4) | −0.0507 (4) | 0.6197 (4) | 0.0233 (17) | |
O30 | 0.5769 (5) | −0.0311 (4) | 0.7637 (4) | 0.0268 (18) | |
O31 | 0.7166 (5) | −0.1345 (5) | 0.8265 (4) | 0.0299 (19) | |
O32 | 0.7797 (5) | −0.1510 (5) | 0.7052 (4) | 0.0307 (19) | |
O33 | 0.6286 (5) | −0.1461 (4) | 0.7153 (4) | 0.0272 (18) | |
O34 | 0.8556 (5) | 0.3082 (5) | 0.9372 (4) | 0.0308 (19) | |
O35 | 0.9972 (4) | 0.2543 (4) | 0.8125 (4) | 0.0265 (18) | |
O36 | 1.0207 (4) | 0.2614 (4) | 0.6258 (4) | 0.0236 (17) | |
O37 | 0.8085 (5) | 0.2258 (4) | 0.5670 (4) | 0.0270 (18) | |
O38 | 0.6298 (5) | 0.2737 (5) | 0.6446 (4) | 0.0298 (19) | |
O39 | 0.6710 (5) | 0.2650 (5) | 0.8302 (4) | 0.0317 (19) | |
O40 | 0.7833 (5) | 0.3836 (5) | 0.8588 (4) | 0.0309 (19) | |
O41 | 0.9626 (5) | 0.3767 (5) | 0.8502 (4) | 0.0294 (18) | |
O42 | 1.0248 (4) | 0.3611 (4) | 0.7330 (4) | 0.0268 (18) | |
O43 | 0.9209 (5) | 0.3451 (5) | 0.5970 (4) | 0.0281 (18) | |
O44 | 0.7732 (5) | 0.3501 (4) | 0.6055 (4) | 0.0268 (18) | |
O45 | 0.6976 (5) | 0.3712 (5) | 0.7497 (4) | 0.0291 (18) | |
O46 | 0.9004 (5) | 0.4820 (5) | 0.8058 (4) | 0.0311 (19) | |
O47 | 0.9648 (5) | 0.4637 (5) | 0.6860 (4) | 0.0309 (19) | |
O48 | 0.8136 (5) | 0.4680 (5) | 0.6924 (4) | 0.0307 (19) | |
O49 | 0.7834 (4) | 0.0902 (4) | 0.8162 (4) | 0.0232 (17) | |
O50 | 0.8436 (4) | 0.0733 (4) | 0.7017 (3) | 0.0203 (16) | |
O51 | 0.6990 (4) | 0.0774 (4) | 0.7097 (3) | 0.0189 (15) | |
O52 | 0.7421 (4) | −0.0305 (4) | 0.7452 (3) | 0.0188 (15) | |
O53 | 0.8324 (4) | 0.2579 (4) | 0.8108 (4) | 0.0246 (17) | |
O54 | 0.8936 (4) | 0.2413 (4) | 0.6964 (3) | 0.0210 (16) | |
O55 | 0.7500 (4) | 0.2449 (4) | 0.7036 (3) | 0.0196 (16) | |
O56 | 0.8589 (4) | 0.3583 (4) | 0.7330 (4) | 0.0230 (17) | |
O57 | 0.7311 (5) | 0.1896 (5) | 0.9133 (4) | 0.0305 (19) | |
O58 | 0.9041 (5) | 0.1829 (4) | 0.9024 (4) | 0.0269 (18) | |
O59 | 1.0041 (4) | 0.1567 (4) | 0.7106 (4) | 0.0230 (17) | |
O60 | 0.9053 (4) | 0.1408 (4) | 0.5820 (4) | 0.0203 (16) | |
O61 | 0.6649 (4) | 0.1502 (4) | 0.5954 (4) | 0.0250 (17) | |
O62 | 0.5914 (4) | 0.1671 (4) | 0.7330 (4) | 0.0255 (17) | |
Zn1 | 0.65797 (9) | 0.67216 (10) | 0.04108 (7) | 0.0407 (4) | |
O63 | 0.6236 (5) | 0.6574 (5) | −0.0614 (4) | 0.038 (2) | |
S1 | 0.6604 (2) | 0.7138 (2) | −0.10920 (17) | 0.0414 (8) | |
C1 | 0.5997 (11) | 0.6915 (9) | −0.1838 (8) | 0.059 (4) | |
H1A | 0.6206 | 0.7263 | −0.2169 | 0.089* | |
H1B | 0.5992 | 0.6423 | −0.2027 | 0.089* | |
H1C | 0.5459 | 0.6937 | −0.1727 | 0.089* | |
C2 | 0.7428 (10) | 0.6827 (9) | −0.1422 (8) | 0.056 (4) | |
H2A | 0.7707 | 0.7162 | −0.1741 | 0.083* | |
H2B | 0.7788 | 0.6810 | −0.1050 | 0.083* | |
H2C | 0.7238 | 0.6340 | −0.1654 | 0.083* | |
O64 | 0.5500 (7) | 0.5981 (8) | 0.0607 (6) | 0.074 (4) | |
S2 | 0.4732 (3) | 0.6184 (3) | 0.0554 (2) | 0.0440 (11) | 0.78 |
C3 | 0.4339 (10) | 0.5852 (12) | −0.0299 (8) | 0.070 (6) | 0.78 |
H3A | 0.3834 | 0.5972 | −0.0361 | 0.105* | 0.78 |
H3B | 0.4712 | 0.6084 | −0.0630 | 0.105* | 0.78 |
H3C | 0.4262 | 0.5324 | −0.0362 | 0.105* | 0.78 |
C4 | 0.4039 (9) | 0.5538 (11) | 0.0999 (9) | 0.067 (5) | 0.78 |
H4A | 0.3522 | 0.5644 | 0.0982 | 0.100* | 0.78 |
H4B | 0.4000 | 0.5047 | 0.0790 | 0.100* | 0.78 |
H4C | 0.4217 | 0.5571 | 0.1470 | 0.100* | 0.78 |
S2A | 0.4885 (9) | 0.5657 (9) | 0.0397 (10) | 0.043 (4) | 0.22 |
C3A | 0.4339 (10) | 0.5852 (12) | −0.0299 (8) | 0.070 (6) | 0.22 |
H3A1 | 0.3836 | 0.5484 | −0.0361 | 0.105* | 0.22 |
H3A2 | 0.4240 | 0.6333 | −0.0205 | 0.105* | 0.22 |
H3A3 | 0.4645 | 0.5847 | −0.0711 | 0.105* | 0.22 |
C4A | 0.4039 (9) | 0.5538 (11) | 0.0999 (9) | 0.067 (5) | 0.22 |
H4A1 | 0.3554 | 0.5257 | 0.0763 | 0.100* | 0.22 |
H4A2 | 0.4149 | 0.5280 | 0.1378 | 0.100* | 0.22 |
H4A3 | 0.3975 | 0.6017 | 0.1169 | 0.100* | 0.22 |
O65 | 0.7070 (7) | 0.5831 (6) | 0.0301 (6) | 0.064 (3) | |
S3 | 0.7984 (3) | 0.5912 (3) | 0.0300 (2) | 0.0459 (10) | 0.85 |
C5 | 0.8090 (16) | 0.5036 (15) | −0.0007 (15) | 0.133 (12) | 0.85 |
H5A | 0.8651 | 0.5046 | −0.0022 | 0.200* | 0.85 |
H5B | 0.7823 | 0.4674 | 0.0293 | 0.200* | 0.85 |
H5C | 0.7855 | 0.4908 | −0.0462 | 0.200* | 0.85 |
C6 | 0.8278 (11) | 0.5957 (10) | 0.1169 (8) | 0.069 (5) | 0.85 |
H6A | 0.8847 | 0.6008 | 0.1201 | 0.104* | 0.85 |
H6B | 0.8151 | 0.6377 | 0.1417 | 0.104* | 0.85 |
H6C | 0.7998 | 0.5510 | 0.1364 | 0.104* | 0.85 |
S3A | 0.7617 (17) | 0.5482 (18) | 0.0632 (14) | 0.066 (7) | 0.15 |
C5A | 0.8090 (16) | 0.5036 (15) | −0.0007 (15) | 0.133 (12) | 0.15 |
H5A1 | 0.8454 | 0.4803 | 0.0205 | 0.200* | 0.15 |
H5A2 | 0.7691 | 0.4667 | −0.0277 | 0.200* | 0.15 |
H5A3 | 0.8383 | 0.5395 | −0.0300 | 0.200* | 0.15 |
C6A | 0.8278 (11) | 0.5957 (10) | 0.1169 (8) | 0.069 (5) | 0.15 |
H6A1 | 0.8588 | 0.5645 | 0.1339 | 0.104* | 0.15 |
H6A2 | 0.8627 | 0.6353 | 0.0948 | 0.104* | 0.15 |
H6A3 | 0.8021 | 0.6161 | 0.1546 | 0.104* | 0.15 |
O66 | 0.6908 (5) | 0.6965 (7) | 0.1435 (4) | 0.052 (3) | |
S4 | 0.6307 (3) | 0.7146 (3) | 0.1922 (2) | 0.0732 (15) | |
C7 | 0.6542 (14) | 0.6839 (16) | 0.2707 (9) | 0.113 (10) | |
H7A | 0.6175 | 0.6938 | 0.3051 | 0.169* | |
H7B | 0.6497 | 0.6315 | 0.2648 | 0.169* | |
H7C | 0.7081 | 0.7096 | 0.2850 | 0.169* | |
C8 | 0.6730 (19) | 0.8140 (16) | 0.2182 (10) | 0.139 (12) | |
H8A | 0.6379 | 0.8312 | 0.2502 | 0.208* | |
H8B | 0.7250 | 0.8211 | 0.2396 | 0.208* | |
H8C | 0.6780 | 0.8416 | 0.1783 | 0.208* | |
O67 | 0.7689 (5) | 0.7395 (5) | 0.0179 (5) | 0.044 (2) | |
S5 | 0.80429 (19) | 0.81711 (19) | 0.04867 (17) | 0.0370 (7) | |
C9 | 0.8720 (11) | 0.8095 (10) | 0.1130 (9) | 0.068 (5) | |
H9A | 0.8968 | 0.8579 | 0.1348 | 0.102* | |
H9B | 0.8437 | 0.7785 | 0.1466 | 0.102* | |
H9C | 0.9126 | 0.7879 | 0.0929 | 0.102* | |
C10 | 0.8733 (14) | 0.8557 (13) | −0.0099 (10) | 0.104 (9) | |
H10A | 0.8989 | 0.9061 | 0.0062 | 0.155* | |
H10B | 0.9130 | 0.8278 | −0.0155 | 0.155* | |
H10C | 0.8466 | 0.8548 | −0.0534 | 0.155* | |
O68 | 0.6181 (6) | 0.7732 (7) | 0.0536 (5) | 0.061 (3) | |
S6 | 0.5558 (2) | 0.7983 (2) | 0.01869 (16) | 0.0391 (8) | |
C11 | 0.4924 (10) | 0.8187 (11) | 0.0812 (10) | 0.072 (6) | |
H11A | 0.4503 | 0.8354 | 0.0603 | 0.107* | |
H11B | 0.4692 | 0.7750 | 0.1041 | 0.107* | |
H11C | 0.5221 | 0.8570 | 0.1140 | 0.107* | |
C12 | 0.6056 (16) | 0.8900 (11) | 0.0063 (9) | 0.105 (9) | |
H12A | 0.5699 | 0.9128 | −0.0167 | 0.158* | |
H12B | 0.6222 | 0.9171 | 0.0502 | 0.158* | |
H12C | 0.6519 | 0.8906 | −0.0212 | 0.158* | |
Zn2 | 0.65763 (9) | −0.28099 (9) | 0.50579 (7) | 0.0355 (3) | |
O69 | 0.6403 (7) | −0.3704 (6) | 0.4356 (5) | 0.061 (3) | |
H169 | 0.6388 | −0.3810 | 0.3927 | 0.073* | |
H269 | 0.6510 | −0.4058 | 0.4544 | 0.073* | |
O70 | 0.6996 (6) | −0.3454 (5) | 0.5727 (5) | 0.045 (2) | |
HO70 | 0.6982 | −0.3901 | 0.5610 | 0.054* | |
C13 | 0.7641 (10) | −0.3160 (7) | 0.6221 (8) | 0.050 (4) | |
H13A | 0.7499 | −0.2785 | 0.6535 | 0.061* | |
H13B | 0.8120 | −0.2923 | 0.5983 | 0.061* | |
C14 | 0.7812 (13) | −0.3732 (12) | 0.6610 (10) | 0.084 (6) | |
H14A | 0.8245 | −0.3513 | 0.6934 | 0.126* | |
H14B | 0.7342 | −0.3961 | 0.6854 | 0.126* | |
H14C | 0.7963 | −0.4099 | 0.6302 | 0.126* | |
O71 | 0.7749 (6) | −0.2423 (6) | 0.4786 (5) | 0.050 (3) | |
S8 | 0.80568 (19) | −0.16053 (19) | 0.46897 (15) | 0.0328 (7) | |
C15 | 0.9092 (9) | −0.1416 (10) | 0.4914 (9) | 0.060 (5) | |
H15A | 0.9343 | −0.0902 | 0.4868 | 0.090* | |
H15B | 0.9150 | −0.1523 | 0.5381 | 0.090* | |
H15C | 0.9343 | −0.1720 | 0.4614 | 0.090* | |
C16 | 0.8172 (11) | −0.1502 (12) | 0.3793 (8) | 0.069 (5) | |
H16A | 0.8367 | −0.0985 | 0.3723 | 0.104* | |
H16B | 0.8549 | −0.1766 | 0.3614 | 0.104* | |
H16C | 0.7661 | −0.1698 | 0.3558 | 0.104* | |
O72 | 0.6253 (6) | −0.2148 (6) | 0.4385 (5) | 0.047 (2) | |
S9 | 0.6102 (3) | −0.1395 (3) | 0.4591 (2) | 0.0404 (10) | 0.8 |
C17 | 0.5127 (10) | −0.1582 (11) | 0.4896 (10) | 0.072 (5) | 0.8 |
H17A | 0.4994 | −0.1123 | 0.5036 | 0.108* | 0.8 |
H17B | 0.4758 | −0.1850 | 0.4537 | 0.108* | 0.8 |
H17C | 0.5089 | −0.1874 | 0.5282 | 0.108* | 0.8 |
C18 | 0.5966 (14) | −0.1039 (12) | 0.3807 (9) | 0.086 (7) | 0.8 |
H18A | 0.5866 | −0.0558 | 0.3895 | 0.128* | 0.8 |
H18B | 0.6441 | −0.0999 | 0.3539 | 0.128* | 0.8 |
H18C | 0.5515 | −0.1367 | 0.3557 | 0.128* | 0.8 |
S9A | 0.5582 (14) | −0.1865 (15) | 0.4157 (11) | 0.073 (7) | 0.2 |
C17A | 0.5127 (10) | −0.1582 (11) | 0.4896 (10) | 0.072 (5) | 0.2 |
H17D | 0.4683 | −0.1393 | 0.4765 | 0.108* | 0.2 |
H17E | 0.4935 | −0.1997 | 0.5163 | 0.108* | 0.2 |
H17F | 0.5512 | −0.1199 | 0.5164 | 0.108* | 0.2 |
C18A | 0.5966 (14) | −0.1039 (12) | 0.3807 (9) | 0.086 (7) | 0.2 |
H18D | 0.5532 | −0.0848 | 0.3656 | 0.128* | 0.2 |
H18E | 0.6290 | −0.0689 | 0.4147 | 0.128* | 0.2 |
H18F | 0.6290 | −0.1118 | 0.3421 | 0.128* | 0.2 |
O73 | 0.5433 (6) | −0.3091 (6) | 0.5413 (5) | 0.055 (3) | |
S10 | 0.5132 (3) | −0.3393 (3) | 0.6070 (2) | 0.0631 (12) | |
C19 | 0.4691 (12) | −0.2750 (10) | 0.6500 (9) | 0.078 (6) | |
H19A | 0.5080 | −0.2416 | 0.6807 | 0.116* | |
H19B | 0.4247 | −0.3004 | 0.6759 | 0.116* | |
H19C | 0.4502 | −0.2474 | 0.6171 | 0.116* | |
C20 | 0.4200 (13) | −0.4014 (12) | 0.5842 (14) | 0.109 (8) | |
H20A | 0.3962 | −0.4237 | 0.6244 | 0.163* | |
H20B | 0.3850 | −0.3751 | 0.5651 | 0.163* | |
H20C | 0.4278 | −0.4394 | 0.5507 | 0.163* | |
O74 | 1.2758 (6) | 0.8563 (7) | −0.2887 (5) | 0.060 (3) | |
Zn3 | 1.17765 (9) | 0.79421 (9) | −0.24076 (7) | 0.0329 (3) | |
S11 | 1.3106 (2) | 0.8415 (3) | −0.35584 (19) | 0.0424 (10) | 0.88 |
C21 | 1.2614 (11) | 0.8798 (10) | −0.4174 (7) | 0.057 (4) | 0.88 |
H21A | 1.2824 | 0.8713 | −0.4621 | 0.085* | 0.88 |
H21B | 1.2048 | 0.8567 | −0.4178 | 0.085* | 0.88 |
H21C | 1.2703 | 0.9322 | −0.4057 | 0.085* | 0.88 |
C22 | 1.4051 (9) | 0.9044 (9) | −0.3534 (8) | 0.058 (4) | 0.88 |
H22A | 1.4316 | 0.8980 | −0.3959 | 0.086* | 0.88 |
H22B | 1.3989 | 0.9541 | −0.3471 | 0.086* | 0.88 |
H22C | 1.4366 | 0.8956 | −0.3159 | 0.086* | 0.88 |
S11A | 1.3010 (17) | 0.8936 (18) | −0.3398 (14) | 0.038 (6)* | 0.12 |
C21A | 1.2614 (11) | 0.8798 (10) | −0.4174 (7) | 0.057 (4) | 0.12 |
H21D | 1.2923 | 0.9158 | −0.4457 | 0.085* | 0.12 |
H21E | 1.2614 | 0.8308 | −0.4366 | 0.085* | 0.12 |
H21F | 1.2072 | 0.8846 | −0.4155 | 0.085* | 0.12 |
C22A | 1.4051 (9) | 0.9044 (9) | −0.3534 (8) | 0.058 (4) | 0.12 |
H22D | 1.4209 | 0.9327 | −0.3922 | 0.086* | 0.12 |
H22E | 1.4351 | 0.9298 | −0.3132 | 0.086* | 0.12 |
H22F | 1.4155 | 0.8564 | −0.3622 | 0.086* | 0.12 |
O75 | 1.1042 (6) | 0.8077 (5) | −0.3187 (4) | 0.039 (2) | |
S12 | 1.0476 (2) | 0.8570 (2) | −0.30924 (15) | 0.0378 (8) | |
C23 | 1.0648 (9) | 0.9092 (8) | −0.3808 (7) | 0.047 (4) | |
H23A | 1.0307 | 0.9427 | −0.3792 | 0.070* | |
H23B | 1.1201 | 0.9369 | −0.3803 | 0.070* | |
H23C | 1.0531 | 0.8765 | −0.4222 | 0.070* | |
C24 | 0.9538 (9) | 0.7982 (10) | −0.3364 (8) | 0.061 (5) | |
H24A | 0.9134 | 0.8254 | −0.3320 | 0.091* | |
H24B | 0.9564 | 0.7799 | −0.3836 | 0.091* | |
H24C | 0.9405 | 0.7571 | −0.3083 | 0.091* | |
O76 | 1.1859 (7) | 0.6921 (6) | −0.2890 (5) | 0.063 (3) | |
S13 | 1.1462 (3) | 0.6292 (3) | −0.3396 (2) | 0.0708 (13) | |
C25 | 1.1681 (15) | 0.6690 (14) | −0.4103 (16) | 0.150 (14) | |
H25A | 1.1460 | 0.6344 | −0.4488 | 0.225* | |
H25B | 1.1458 | 0.7112 | −0.4099 | 0.225* | |
H25C | 1.2254 | 0.6849 | −0.4140 | 0.225* | |
C26 | 1.0401 (14) | 0.6267 (13) | −0.3434 (18) | 0.141 (13) | |
H26A | 1.0127 | 0.5866 | −0.3757 | 0.212* | |
H26B | 1.0176 | 0.6194 | −0.2987 | 0.212* | |
H26C | 1.0337 | 0.6728 | −0.3579 | 0.212* | |
O77 | 1.0789 (7) | 0.7454 (6) | −0.1868 (5) | 0.060 (3) | |
S14 | 1.0575 (4) | 0.7247 (4) | −0.1161 (3) | 0.0597 (17) | 0.65 |
C27 | 1.1089 (17) | 0.6593 (15) | −0.0962 (10) | 0.114 (10) | 0.65 |
H27A | 1.0958 | 0.6451 | −0.0506 | 0.171* | 0.65 |
H27B | 1.0933 | 0.6164 | −0.1286 | 0.171* | 0.65 |
H27C | 1.1657 | 0.6805 | −0.0985 | 0.171* | 0.65 |
C28 | 0.9552 (12) | 0.6652 (13) | −0.1254 (11) | 0.090 (7) | 0.65 |
H28A | 0.9368 | 0.6493 | −0.0813 | 0.135* | 0.65 |
H28B | 0.9203 | 0.6923 | −0.1431 | 0.135* | 0.65 |
H28C | 0.9547 | 0.6226 | −0.1566 | 0.135* | 0.65 |
S14A | 1.0471 (11) | 0.6723 (9) | −0.1693 (7) | 0.083 (5) | 0.35 |
C27A | 1.1089 (17) | 0.6593 (15) | −0.0962 (10) | 0.114 (10) | 0.35 |
H27D | 1.0893 | 0.6099 | −0.0825 | 0.171* | 0.35 |
H27E | 1.1638 | 0.6666 | −0.1098 | 0.171* | 0.35 |
H27F | 1.1057 | 0.6946 | −0.0583 | 0.171* | 0.35 |
C28A | 0.9552 (12) | 0.6652 (13) | −0.1254 (11) | 0.090 (7) | 0.35 |
H28D | 0.9343 | 0.6151 | −0.1138 | 0.135* | 0.35 |
H28E | 0.9646 | 0.6981 | −0.0841 | 0.135* | 0.35 |
H28F | 0.9171 | 0.6784 | −0.1546 | 0.135* | 0.35 |
O78 | 1.2548 (6) | 0.7824 (6) | −0.1660 (5) | 0.051 (3) | |
S15 | 1.3446 (2) | 0.8024 (2) | −0.17201 (17) | 0.0440 (9) | |
C29 | 1.3785 (9) | 0.7723 (11) | −0.0984 (8) | 0.060 (5) | |
H29A | 1.4362 | 0.7831 | −0.0983 | 0.090* | |
H29B | 1.3616 | 0.7973 | −0.0584 | 0.090* | |
H29C | 1.3566 | 0.7197 | −0.0979 | 0.090* | |
C30 | 1.3779 (9) | 0.8965 (9) | −0.1497 (7) | 0.047 (4) | |
H30A | 1.4353 | 0.9116 | −0.1529 | 0.071* | |
H30B | 1.3540 | 0.9228 | −0.1805 | 0.071* | |
H30C | 1.3628 | 0.9076 | −0.1034 | 0.071* | |
O79 | 1.1753 (6) | 0.8982 (6) | −0.1923 (4) | 0.046 (2) | |
S16 | 1.1464 (2) | 0.9070 (2) | −0.11963 (16) | 0.0440 (9) | |
C31 | 1.2085 (11) | 0.9914 (9) | −0.0893 (8) | 0.064 (5) | |
H31A | 1.1956 | 1.0032 | −0.0425 | 0.097* | |
H31B | 1.2635 | 0.9887 | −0.0912 | 0.097* | |
H31C | 1.2010 | 1.0291 | −0.1172 | 0.097* | |
C32 | 1.0571 (10) | 0.9328 (12) | −0.1280 (8) | 0.071 (6) | |
H32A | 1.0353 | 0.9394 | −0.0834 | 0.107* | |
H32B | 1.0672 | 0.9785 | −0.1496 | 0.107* | |
H32C | 1.0194 | 0.8947 | −0.1559 | 0.107* | |
S18 | 0.1886 (3) | 0.4595 (3) | 0.5604 (2) | 0.0645 (12) | |
O81 | 0.2625 (6) | 0.4510 (6) | 0.5251 (6) | 0.062 (3) | |
C33 | 0.1090 (11) | 0.3857 (13) | 0.5239 (14) | 0.111 (9) | |
H33A | 0.0594 | 0.3886 | 0.5451 | 0.166* | |
H33B | 0.1048 | 0.3896 | 0.4753 | 0.166* | |
H33C | 0.1199 | 0.3391 | 0.5315 | 0.166* | |
C34 | 0.1934 (13) | 0.4212 (15) | 0.6378 (9) | 0.098 (8) | |
H34A | 0.1473 | 0.4243 | 0.6644 | 0.146* | |
H34B | 0.1942 | 0.3701 | 0.6289 | 0.146* | |
H34C | 0.2414 | 0.4479 | 0.6629 | 0.146* | |
S19 | 0.5479 (5) | 0.4255 (5) | 0.6467 (4) | 0.072 (2)* | 0.6 |
C35 | 0.4957 (14) | 0.4578 (13) | 0.5965 (11) | 0.092 (7)* | 0.6 |
H35A | 0.4764 | 0.4219 | 0.5581 | 0.138* | 0.6 |
H35B | 0.4509 | 0.4685 | 0.6207 | 0.138* | 0.6 |
H35C | 0.5282 | 0.5025 | 0.5801 | 0.138* | 0.6 |
C36 | 0.576 (2) | 0.490 (2) | 0.7078 (19) | 0.175 (14)* | 0.6 |
H36A | 0.6084 | 0.4750 | 0.7409 | 0.263* | 0.6 |
H36B | 0.6069 | 0.5345 | 0.6891 | 0.263* | 0.6 |
H36C | 0.5296 | 0.5005 | 0.7298 | 0.263* | 0.6 |
S19A | 0.5785 (11) | 0.4930 (10) | 0.6229 (9) | 0.105 (5)* | 0.4 |
C35A | 0.4957 (14) | 0.4578 (13) | 0.5965 (11) | 0.092 (7)* | 0.4 |
H35D | 0.4941 | 0.4580 | 0.5473 | 0.138* | 0.4 |
H35E | 0.4797 | 0.4076 | 0.6088 | 0.138* | 0.4 |
H35F | 0.4596 | 0.4850 | 0.6162 | 0.138* | 0.4 |
C36A | 0.576 (2) | 0.490 (2) | 0.7078 (19) | 0.175 (14)* | 0.4 |
H36D | 0.6287 | 0.5128 | 0.7273 | 0.263* | 0.4 |
H36E | 0.5389 | 0.5173 | 0.7263 | 0.263* | 0.4 |
H36F | 0.5591 | 0.4398 | 0.7188 | 0.263* | 0.4 |
O82 | 0.6362 (15) | 0.4371 (14) | 0.5963 (12) | 0.172 (9)* | |
C37 | 1.3200 (12) | 0.6351 (11) | −0.2506 (10) | 0.077 (5)* | |
H37A | 1.2764 | 0.6587 | −0.2484 | 0.116* | |
H37B | 1.3696 | 0.6714 | −0.2389 | 0.116* | |
H37C | 1.3226 | 0.6129 | −0.2965 | 0.116* | |
C38 | 1.308 (3) | 0.583 (2) | −0.206 (2) | 0.195 (14)* | |
H38A | 1.2582 | 0.5449 | −0.2173 | 0.234* | |
H38B | 1.3055 | 0.6039 | −0.1594 | 0.234* | |
O83 | 1.373 (2) | 0.5531 (19) | −0.2140 (17) | 0.246 (13)* | |
H83 | 1.3747 | 0.5359 | −0.2540 | 0.296* | |
O1W | 1.2277 (9) | 1.0206 (9) | −0.2780 (7) | 0.098 (5)* | |
H11W | 1.2199 | 0.9810 | −0.2585 | 0.118* | |
H21W | 1.1839 | 1.0329 | −0.2786 | 0.118* | |
O2W | 1.1829 (14) | 0.6271 (13) | −0.1757 (11) | 0.064 (6)* | 0.5 |
H12W | 1.1739 | 0.6575 | −0.2022 | 0.077* | 0.5 |
H22W | 1.1610 | 0.5841 | −0.1935 | 0.077* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
W1 | 0.0258 (2) | 0.0329 (3) | 0.0178 (2) | 0.0087 (2) | 0.00618 (18) | 0.00357 (19) |
W2 | 0.0249 (2) | 0.0372 (3) | 0.0176 (2) | 0.0086 (2) | −0.00120 (18) | 0.00334 (19) |
W3 | 0.0196 (2) | 0.0285 (3) | 0.0219 (2) | 0.00880 (19) | 0.00211 (17) | 0.00414 (18) |
W4 | 0.0209 (2) | 0.0271 (3) | 0.0177 (2) | 0.00662 (19) | 0.00357 (17) | 0.00105 (18) |
W5 | 0.0205 (2) | 0.0284 (3) | 0.0191 (2) | 0.0067 (2) | −0.00084 (17) | 0.00162 (18) |
W6 | 0.0189 (2) | 0.0340 (3) | 0.0237 (2) | 0.0067 (2) | 0.00360 (18) | 0.00349 (19) |
W7 | 0.0252 (2) | 0.0273 (3) | 0.0265 (2) | 0.0041 (2) | 0.00822 (19) | 0.00579 (19) |
W8 | 0.0253 (2) | 0.0278 (3) | 0.0268 (2) | 0.0073 (2) | −0.00053 (19) | 0.00806 (19) |
W9 | 0.0249 (2) | 0.0231 (3) | 0.0212 (2) | 0.0051 (2) | 0.00221 (18) | 0.00168 (18) |
W10 | 0.0297 (3) | 0.0318 (3) | 0.0205 (2) | 0.0101 (2) | 0.00649 (18) | −0.00053 (19) |
W11 | 0.0267 (2) | 0.0361 (3) | 0.0193 (2) | 0.0064 (2) | −0.00222 (18) | −0.00202 (19) |
W12 | 0.0182 (2) | 0.0292 (3) | 0.0225 (2) | 0.00569 (19) | 0.00093 (17) | 0.00229 (18) |
W13 | 0.0206 (2) | 0.0273 (3) | 0.0183 (2) | 0.00679 (19) | 0.00361 (17) | 0.00256 (18) |
W14 | 0.0213 (2) | 0.0300 (3) | 0.0216 (2) | 0.0084 (2) | 0.00067 (17) | 0.00539 (19) |
W15 | 0.0214 (2) | 0.0334 (3) | 0.0273 (2) | 0.0111 (2) | 0.00521 (18) | 0.0021 (2) |
W16 | 0.0309 (3) | 0.0251 (3) | 0.0305 (2) | 0.0104 (2) | 0.0071 (2) | 0.0003 (2) |
W17 | 0.0265 (3) | 0.0247 (3) | 0.0353 (3) | 0.0040 (2) | −0.0018 (2) | −0.0009 (2) |
W18 | 0.0306 (3) | 0.0236 (3) | 0.0260 (2) | 0.0072 (2) | 0.00503 (19) | 0.00456 (19) |
P1 | 0.0185 (13) | 0.0166 (15) | 0.0157 (12) | 0.0048 (11) | 0.0020 (10) | 0.0036 (10) |
P2 | 0.0200 (14) | 0.0179 (15) | 0.0163 (12) | 0.0049 (12) | 0.0010 (10) | −0.0011 (11) |
O1 | 0.032 (5) | 0.043 (6) | 0.029 (4) | 0.009 (4) | 0.008 (4) | 0.004 (4) |
O2 | 0.034 (5) | 0.052 (6) | 0.021 (4) | 0.012 (4) | −0.002 (4) | 0.003 (4) |
O3 | 0.020 (4) | 0.043 (6) | 0.038 (5) | 0.012 (4) | −0.001 (3) | 0.001 (4) |
O4 | 0.027 (4) | 0.042 (6) | 0.028 (4) | 0.010 (4) | 0.006 (3) | 0.005 (4) |
O5 | 0.033 (5) | 0.042 (6) | 0.028 (4) | 0.012 (4) | −0.002 (4) | 0.002 (4) |
O6 | 0.023 (4) | 0.042 (6) | 0.044 (5) | 0.014 (4) | 0.006 (4) | 0.006 (4) |
O7 | 0.040 (5) | 0.027 (5) | 0.039 (5) | 0.008 (4) | 0.013 (4) | 0.010 (4) |
O8 | 0.039 (5) | 0.033 (5) | 0.034 (5) | 0.008 (4) | 0.000 (4) | 0.009 (4) |
O9 | 0.034 (5) | 0.035 (5) | 0.021 (4) | 0.009 (4) | 0.001 (3) | 0.002 (3) |
O10 | 0.048 (6) | 0.047 (6) | 0.031 (5) | 0.010 (5) | 0.012 (4) | −0.001 (4) |
O11 | 0.042 (5) | 0.042 (6) | 0.024 (4) | 0.001 (4) | −0.003 (4) | −0.008 (4) |
O12 | 0.021 (4) | 0.045 (6) | 0.027 (4) | 0.008 (4) | −0.008 (3) | −0.005 (4) |
O13 | 0.040 (5) | 0.031 (5) | 0.019 (4) | 0.008 (4) | 0.007 (3) | 0.000 (3) |
O14 | 0.032 (5) | 0.031 (5) | 0.031 (4) | 0.005 (4) | 0.000 (4) | 0.005 (4) |
O15 | 0.028 (5) | 0.054 (6) | 0.038 (5) | 0.017 (4) | 0.010 (4) | 0.008 (4) |
O16 | 0.049 (6) | 0.030 (5) | 0.038 (5) | 0.011 (4) | 0.008 (4) | 0.002 (4) |
O17 | 0.035 (5) | 0.023 (5) | 0.053 (6) | −0.004 (4) | −0.006 (4) | 0.003 (4) |
O18 | 0.046 (5) | 0.029 (5) | 0.031 (4) | 0.007 (4) | 0.004 (4) | 0.010 (4) |
O19 | 0.039 (5) | 0.037 (5) | 0.013 (3) | 0.011 (4) | 0.001 (3) | 0.001 (3) |
O20 | 0.030 (4) | 0.026 (5) | 0.029 (4) | 0.004 (4) | −0.010 (3) | 0.003 (3) |
O21 | 0.013 (4) | 0.037 (5) | 0.023 (4) | 0.013 (3) | 0.009 (3) | 0.007 (3) |
O22 | 0.035 (5) | 0.029 (5) | 0.015 (3) | 0.014 (4) | 0.000 (3) | 0.007 (3) |
O23 | 0.020 (4) | 0.020 (4) | 0.033 (4) | 0.002 (3) | −0.005 (3) | 0.007 (3) |
O24 | 0.030 (4) | 0.028 (5) | 0.027 (4) | 0.012 (4) | 0.007 (3) | 0.002 (3) |
O25 | 0.026 (4) | 0.037 (5) | 0.019 (4) | 0.003 (4) | 0.003 (3) | 0.006 (3) |
O26 | 0.027 (4) | 0.027 (5) | 0.032 (4) | 0.005 (4) | −0.004 (3) | 0.007 (4) |
O27 | 0.029 (4) | 0.025 (5) | 0.024 (4) | 0.008 (4) | 0.001 (3) | 0.007 (3) |
O28 | 0.022 (4) | 0.027 (5) | 0.019 (4) | 0.008 (3) | −0.002 (3) | −0.003 (3) |
O29 | 0.016 (4) | 0.028 (5) | 0.025 (4) | 0.004 (3) | 0.002 (3) | 0.004 (3) |
O30 | 0.023 (4) | 0.029 (5) | 0.028 (4) | 0.007 (4) | 0.004 (3) | 0.006 (3) |
O31 | 0.031 (4) | 0.039 (5) | 0.019 (4) | 0.006 (4) | 0.006 (3) | 0.014 (4) |
O32 | 0.030 (5) | 0.030 (5) | 0.036 (4) | 0.012 (4) | 0.003 (4) | 0.006 (4) |
O33 | 0.022 (4) | 0.027 (5) | 0.031 (4) | 0.003 (4) | 0.000 (3) | 0.004 (3) |
O34 | 0.036 (5) | 0.038 (5) | 0.019 (4) | 0.011 (4) | −0.001 (3) | −0.002 (3) |
O35 | 0.018 (4) | 0.031 (5) | 0.029 (4) | 0.006 (4) | −0.006 (3) | −0.002 (3) |
O36 | 0.020 (4) | 0.024 (4) | 0.028 (4) | 0.007 (3) | 0.007 (3) | 0.003 (3) |
O37 | 0.028 (4) | 0.028 (5) | 0.023 (4) | 0.006 (4) | 0.000 (3) | −0.004 (3) |
O38 | 0.023 (4) | 0.037 (5) | 0.034 (4) | 0.015 (4) | −0.004 (3) | 0.005 (4) |
O39 | 0.035 (5) | 0.033 (5) | 0.031 (4) | 0.015 (4) | 0.010 (4) | 0.004 (4) |
O40 | 0.029 (5) | 0.035 (5) | 0.030 (4) | 0.014 (4) | −0.002 (3) | −0.008 (4) |
O41 | 0.029 (4) | 0.029 (5) | 0.027 (4) | 0.005 (4) | −0.001 (3) | −0.002 (3) |
O42 | 0.022 (4) | 0.029 (5) | 0.029 (4) | 0.005 (4) | 0.007 (3) | 0.006 (3) |
O43 | 0.025 (4) | 0.029 (5) | 0.026 (4) | −0.001 (4) | 0.002 (3) | 0.005 (3) |
O44 | 0.035 (5) | 0.020 (4) | 0.028 (4) | 0.011 (4) | 0.006 (3) | 0.007 (3) |
O45 | 0.030 (4) | 0.029 (5) | 0.032 (4) | 0.015 (4) | 0.005 (3) | −0.001 (4) |
O46 | 0.038 (5) | 0.027 (5) | 0.023 (4) | 0.001 (4) | 0.006 (3) | −0.008 (3) |
O47 | 0.029 (4) | 0.031 (5) | 0.030 (4) | 0.004 (4) | 0.010 (3) | 0.001 (4) |
O48 | 0.029 (4) | 0.029 (5) | 0.038 (5) | 0.012 (4) | 0.006 (4) | 0.011 (4) |
O49 | 0.027 (4) | 0.023 (4) | 0.020 (4) | 0.005 (3) | 0.008 (3) | 0.008 (3) |
O50 | 0.024 (4) | 0.021 (4) | 0.018 (3) | 0.008 (3) | −0.001 (3) | 0.003 (3) |
O51 | 0.022 (4) | 0.025 (4) | 0.010 (3) | 0.006 (3) | 0.008 (3) | 0.003 (3) |
O52 | 0.020 (4) | 0.017 (4) | 0.018 (3) | 0.002 (3) | 0.001 (3) | 0.000 (3) |
O53 | 0.020 (4) | 0.028 (5) | 0.025 (4) | 0.006 (3) | 0.003 (3) | −0.004 (3) |
O54 | 0.022 (4) | 0.018 (4) | 0.021 (4) | 0.000 (3) | 0.005 (3) | 0.002 (3) |
O55 | 0.015 (4) | 0.024 (4) | 0.023 (4) | 0.010 (3) | 0.009 (3) | 0.006 (3) |
O56 | 0.019 (4) | 0.021 (4) | 0.026 (4) | 0.000 (3) | 0.003 (3) | 0.002 (3) |
O57 | 0.036 (5) | 0.033 (5) | 0.021 (4) | 0.006 (4) | 0.008 (3) | 0.001 (3) |
O58 | 0.032 (4) | 0.023 (5) | 0.025 (4) | 0.005 (4) | 0.002 (3) | 0.000 (3) |
O59 | 0.020 (4) | 0.028 (5) | 0.025 (4) | 0.012 (3) | 0.004 (3) | 0.009 (3) |
O60 | 0.025 (4) | 0.013 (4) | 0.024 (4) | 0.004 (3) | 0.008 (3) | 0.006 (3) |
O61 | 0.018 (4) | 0.033 (5) | 0.025 (4) | 0.006 (3) | 0.000 (3) | 0.004 (3) |
O62 | 0.021 (4) | 0.032 (5) | 0.025 (4) | 0.008 (4) | 0.001 (3) | 0.000 (3) |
Zn1 | 0.0236 (7) | 0.0593 (11) | 0.0332 (8) | −0.0004 (7) | −0.0010 (6) | 0.0039 (7) |
O63 | 0.041 (5) | 0.038 (6) | 0.032 (4) | 0.001 (4) | 0.000 (4) | 0.010 (4) |
S1 | 0.051 (2) | 0.036 (2) | 0.0357 (17) | 0.0083 (17) | 0.0056 (15) | 0.0019 (15) |
C1 | 0.068 (11) | 0.052 (11) | 0.054 (9) | 0.012 (9) | −0.005 (8) | −0.003 (8) |
C2 | 0.065 (11) | 0.047 (10) | 0.052 (9) | 0.013 (8) | 0.028 (8) | −0.007 (7) |
O64 | 0.045 (7) | 0.096 (10) | 0.068 (8) | −0.008 (7) | 0.004 (6) | 0.005 (7) |
S2 | 0.029 (2) | 0.046 (3) | 0.055 (3) | 0.007 (2) | 0.006 (2) | −0.001 (2) |
C3 | 0.048 (10) | 0.116 (17) | 0.048 (9) | 0.031 (11) | −0.014 (8) | −0.012 (10) |
C4 | 0.040 (9) | 0.077 (13) | 0.074 (11) | −0.009 (9) | 0.029 (8) | 0.029 (10) |
S2A | 0.028 (8) | 0.019 (8) | 0.084 (12) | 0.006 (7) | −0.006 (8) | 0.004 (8) |
C3A | 0.048 (10) | 0.116 (17) | 0.048 (9) | 0.031 (11) | −0.014 (8) | −0.012 (10) |
C4A | 0.040 (9) | 0.077 (13) | 0.074 (11) | −0.009 (9) | 0.029 (8) | 0.029 (10) |
O65 | 0.060 (7) | 0.051 (7) | 0.071 (7) | 0.000 (5) | −0.028 (6) | −0.009 (6) |
S3 | 0.039 (2) | 0.047 (3) | 0.052 (2) | 0.011 (2) | −0.006 (2) | 0.008 (2) |
C5 | 0.11 (2) | 0.14 (3) | 0.16 (3) | 0.07 (2) | −0.054 (19) | −0.05 (2) |
C6 | 0.068 (12) | 0.068 (12) | 0.052 (10) | −0.019 (10) | −0.009 (8) | 0.006 (9) |
S3A | 0.077 (17) | 0.061 (17) | 0.061 (15) | 0.017 (12) | 0.021 (13) | 0.018 (14) |
C5A | 0.11 (2) | 0.14 (3) | 0.16 (3) | 0.07 (2) | −0.054 (19) | −0.05 (2) |
C6A | 0.068 (12) | 0.068 (12) | 0.052 (10) | −0.019 (10) | −0.009 (8) | 0.006 (9) |
O66 | 0.029 (5) | 0.097 (9) | 0.030 (5) | 0.022 (5) | 0.006 (4) | −0.002 (5) |
S4 | 0.040 (2) | 0.139 (5) | 0.041 (2) | 0.029 (3) | 0.0030 (18) | −0.006 (3) |
C7 | 0.103 (18) | 0.21 (3) | 0.033 (9) | 0.049 (19) | 0.006 (10) | 0.022 (13) |
C8 | 0.22 (3) | 0.17 (3) | 0.049 (12) | 0.09 (3) | 0.050 (16) | 0.000 (15) |
O67 | 0.029 (5) | 0.050 (6) | 0.050 (5) | 0.008 (4) | 0.002 (4) | −0.013 (5) |
S5 | 0.0279 (16) | 0.037 (2) | 0.0449 (18) | 0.0059 (14) | −0.0055 (14) | 0.0033 (15) |
C9 | 0.062 (11) | 0.075 (13) | 0.064 (11) | 0.013 (10) | −0.027 (9) | 0.002 (9) |
C10 | 0.110 (18) | 0.100 (18) | 0.060 (12) | −0.053 (14) | 0.013 (11) | 0.014 (11) |
O68 | 0.037 (6) | 0.113 (10) | 0.042 (5) | 0.038 (6) | −0.007 (5) | −0.011 (6) |
S6 | 0.0342 (18) | 0.046 (2) | 0.0356 (17) | 0.0083 (16) | −0.0012 (14) | 0.0004 (15) |
C11 | 0.048 (10) | 0.086 (14) | 0.094 (13) | 0.046 (10) | 0.019 (9) | −0.008 (11) |
C12 | 0.16 (2) | 0.064 (14) | 0.055 (11) | −0.045 (14) | −0.034 (13) | 0.028 (10) |
Zn2 | 0.0314 (8) | 0.0365 (9) | 0.0392 (8) | 0.0111 (7) | −0.0007 (6) | −0.0004 (7) |
O69 | 0.081 (8) | 0.054 (7) | 0.055 (6) | 0.036 (7) | −0.012 (6) | −0.013 (5) |
O70 | 0.054 (6) | 0.034 (6) | 0.050 (6) | 0.015 (5) | −0.007 (5) | 0.005 (4) |
C13 | 0.072 (11) | 0.018 (7) | 0.062 (9) | 0.015 (7) | −0.041 (8) | −0.010 (6) |
C14 | 0.090 (16) | 0.078 (15) | 0.088 (14) | 0.027 (13) | −0.020 (12) | 0.019 (11) |
O71 | 0.038 (6) | 0.049 (7) | 0.069 (7) | 0.020 (5) | 0.010 (5) | 0.007 (5) |
S8 | 0.0305 (16) | 0.038 (2) | 0.0315 (15) | 0.0131 (14) | 0.0020 (13) | −0.0006 (13) |
C15 | 0.040 (9) | 0.061 (11) | 0.083 (12) | 0.022 (8) | −0.015 (8) | 0.004 (9) |
C16 | 0.058 (11) | 0.103 (16) | 0.045 (9) | 0.018 (11) | −0.002 (8) | 0.003 (9) |
O72 | 0.044 (6) | 0.055 (7) | 0.049 (5) | 0.026 (5) | −0.008 (4) | 0.001 (5) |
S9 | 0.040 (2) | 0.045 (3) | 0.038 (2) | 0.018 (2) | −0.0069 (18) | −0.0013 (19) |
C17 | 0.053 (11) | 0.073 (13) | 0.102 (14) | 0.042 (10) | 0.020 (10) | 0.003 (11) |
C18 | 0.131 (19) | 0.101 (16) | 0.053 (10) | 0.078 (15) | 0.014 (11) | 0.022 (10) |
S9A | 0.059 (12) | 0.110 (17) | 0.063 (12) | 0.058 (12) | −0.043 (10) | −0.039 (11) |
C17A | 0.053 (11) | 0.073 (13) | 0.102 (14) | 0.042 (10) | 0.020 (10) | 0.003 (11) |
C18A | 0.131 (19) | 0.101 (16) | 0.053 (10) | 0.078 (15) | 0.014 (11) | 0.022 (10) |
O73 | 0.041 (6) | 0.060 (7) | 0.060 (6) | 0.005 (5) | 0.004 (5) | 0.008 (5) |
S10 | 0.045 (2) | 0.074 (3) | 0.070 (3) | 0.011 (2) | 0.003 (2) | 0.019 (2) |
C19 | 0.083 (14) | 0.058 (12) | 0.074 (12) | −0.007 (10) | 0.027 (10) | −0.016 (10) |
C20 | 0.081 (16) | 0.075 (16) | 0.15 (2) | −0.016 (13) | 0.036 (15) | −0.018 (15) |
O74 | 0.041 (6) | 0.092 (9) | 0.034 (5) | −0.011 (6) | 0.002 (4) | 0.021 (5) |
Zn3 | 0.0294 (7) | 0.0425 (9) | 0.0255 (7) | 0.0054 (7) | −0.0015 (6) | 0.0066 (6) |
S11 | 0.035 (2) | 0.053 (3) | 0.0338 (19) | 0.0019 (19) | 0.0026 (16) | −0.0003 (18) |
C21 | 0.075 (12) | 0.073 (12) | 0.025 (7) | 0.020 (10) | 0.002 (7) | 0.013 (7) |
C22 | 0.043 (9) | 0.057 (11) | 0.059 (10) | −0.014 (8) | 0.014 (7) | 0.009 (8) |
C21A | 0.075 (12) | 0.073 (12) | 0.025 (7) | 0.020 (10) | 0.002 (7) | 0.013 (7) |
C22A | 0.043 (9) | 0.057 (11) | 0.059 (10) | −0.014 (8) | 0.014 (7) | 0.009 (8) |
O75 | 0.049 (6) | 0.047 (6) | 0.027 (4) | 0.024 (5) | −0.009 (4) | −0.001 (4) |
S12 | 0.0432 (19) | 0.048 (2) | 0.0249 (15) | 0.0184 (17) | −0.0018 (13) | −0.0018 (14) |
C23 | 0.058 (10) | 0.041 (9) | 0.050 (8) | 0.026 (8) | 0.007 (7) | 0.011 (7) |
C24 | 0.033 (8) | 0.073 (12) | 0.062 (10) | −0.010 (8) | 0.013 (7) | −0.002 (9) |
O76 | 0.081 (9) | 0.056 (7) | 0.054 (6) | 0.028 (7) | −0.003 (6) | −0.008 (5) |
S13 | 0.099 (4) | 0.060 (3) | 0.058 (3) | 0.029 (3) | −0.007 (3) | 0.006 (2) |
C25 | 0.091 (18) | 0.12 (2) | 0.24 (3) | −0.007 (16) | −0.04 (2) | 0.14 (2) |
C26 | 0.073 (16) | 0.061 (15) | 0.29 (4) | 0.001 (13) | −0.05 (2) | 0.05 (2) |
O77 | 0.057 (7) | 0.068 (8) | 0.044 (6) | −0.010 (6) | 0.010 (5) | 0.013 (5) |
S14 | 0.073 (4) | 0.055 (4) | 0.040 (3) | −0.005 (3) | 0.013 (3) | 0.003 (3) |
C27 | 0.16 (3) | 0.14 (2) | 0.060 (13) | 0.08 (2) | 0.010 (14) | 0.037 (14) |
C28 | 0.061 (13) | 0.108 (19) | 0.095 (15) | 0.008 (12) | 0.005 (11) | 0.016 (13) |
S14A | 0.119 (13) | 0.064 (10) | 0.054 (8) | −0.002 (9) | 0.019 (8) | 0.015 (7) |
C27A | 0.16 (3) | 0.14 (2) | 0.060 (13) | 0.08 (2) | 0.010 (14) | 0.037 (14) |
C28A | 0.061 (13) | 0.108 (19) | 0.095 (15) | 0.008 (12) | 0.005 (11) | 0.016 (13) |
O78 | 0.035 (5) | 0.080 (8) | 0.039 (5) | 0.013 (5) | −0.013 (4) | 0.019 (5) |
S15 | 0.0348 (18) | 0.060 (3) | 0.0373 (18) | 0.0094 (17) | −0.0021 (14) | 0.0118 (16) |
C29 | 0.032 (8) | 0.100 (14) | 0.054 (9) | 0.019 (9) | −0.006 (7) | 0.040 (9) |
C30 | 0.045 (9) | 0.063 (11) | 0.035 (7) | 0.017 (8) | 0.000 (6) | 0.009 (7) |
O79 | 0.057 (6) | 0.052 (7) | 0.028 (5) | 0.013 (5) | 0.004 (4) | 0.003 (4) |
S16 | 0.061 (2) | 0.039 (2) | 0.0268 (16) | 0.0034 (18) | −0.0081 (15) | 0.0031 (14) |
C31 | 0.079 (13) | 0.046 (10) | 0.058 (10) | −0.002 (9) | 0.004 (9) | −0.003 (8) |
C32 | 0.044 (10) | 0.128 (18) | 0.037 (8) | 0.013 (10) | 0.002 (7) | 0.006 (9) |
S18 | 0.058 (3) | 0.064 (3) | 0.078 (3) | 0.023 (2) | 0.029 (2) | 0.021 (2) |
O81 | 0.043 (6) | 0.061 (8) | 0.085 (8) | 0.016 (6) | 0.029 (6) | 0.015 (6) |
C33 | 0.039 (11) | 0.12 (2) | 0.17 (2) | −0.008 (12) | 0.011 (13) | 0.071 (19) |
C34 | 0.076 (14) | 0.16 (2) | 0.059 (12) | 0.019 (15) | 0.025 (10) | 0.033 (13) |
W1—O1 | 1.708 (8) | C9—H9C | 0.9700 |
W1—O57 | 1.898 (9) | C10—H10A | 0.9700 |
W1—O24 | 1.899 (8) | C10—H10B | 0.9700 |
W1—O19 | 1.905 (8) | C10—H10C | 0.9700 |
W1—O25 | 1.941 (8) | O68—S6 | 1.478 (10) |
W1—O49 | 2.374 (7) | S6—C11 | 1.737 (15) |
W2—O2 | 1.694 (8) | S6—C12 | 1.767 (18) |
W2—O20 | 1.906 (8) | C11—H11A | 0.9700 |
W2—O58 | 1.913 (8) | C11—H11B | 0.9700 |
W2—O19 | 1.917 (8) | C11—H11C | 0.9700 |
W2—O26 | 1.930 (8) | C12—H12A | 0.9700 |
W2—O49 | 2.370 (7) | C12—H12B | 0.9700 |
W3—O3 | 1.719 (7) | C12—H12C | 0.9700 |
W3—O59 | 1.878 (8) | Zn2—O69 | 2.052 (10) |
W3—O20 | 1.896 (8) | Zn2—O73 | 2.061 (10) |
W3—O21 | 1.901 (7) | Zn2—O72 | 2.067 (9) |
W3—O27 | 1.938 (8) | Zn2—O71 | 2.070 (10) |
W3—O50 | 2.355 (7) | Zn2—O70 | 2.114 (9) |
W4—O4 | 1.689 (8) | O69—H169 | 0.8500 |
W4—O22 | 1.894 (7) | O69—H269 | 0.8500 |
W4—O60 | 1.902 (7) | O70—C13 | 1.450 (15) |
W4—O28 | 1.906 (8) | O70—HO70 | 0.8501 |
W4—O21 | 1.932 (7) | C13—C14 | 1.46 (2) |
W4—O50 | 2.378 (7) | C13—H13A | 0.9800 |
W5—O5 | 1.720 (8) | C13—H13B | 0.9800 |
W5—O22 | 1.893 (8) | C14—H14A | 0.9700 |
W5—O61 | 1.908 (8) | C14—H14B | 0.9700 |
W5—O23 | 1.911 (8) | C14—H14C | 0.9700 |
W5—O29 | 1.945 (8) | O71—S8 | 1.530 (11) |
W5—O51 | 2.368 (6) | S8—C15 | 1.790 (14) |
W6—O6 | 1.702 (8) | S8—C16 | 1.800 (16) |
W6—O24 | 1.884 (8) | C15—H15A | 0.9700 |
W6—O62 | 1.903 (8) | C15—H15B | 0.9700 |
W6—O23 | 1.904 (8) | C15—H15C | 0.9700 |
W6—O30 | 1.923 (8) | C16—H16A | 0.9700 |
W6—O51 | 2.371 (7) | C16—H16B | 0.9700 |
W7—O7 | 1.712 (9) | C16—H16C | 0.9700 |
W7—O25 | 1.885 (8) | O72—S9A | 1.483 (19) |
W7—O30 | 1.905 (7) | O72—S9 | 1.532 (10) |
W7—O31 | 1.914 (8) | S9—C17 | 1.758 (17) |
W7—O33 | 1.926 (8) | S9—C18 | 1.776 (17) |
W7—O52 | 2.372 (7) | C17—H17A | 0.9700 |
W8—O8 | 1.703 (8) | C17—H17B | 0.9700 |
W8—O27 | 1.889 (8) | C17—H17C | 0.9700 |
W8—O26 | 1.899 (8) | C18—H18A | 0.9700 |
W8—O32 | 1.924 (8) | C18—H18B | 0.9700 |
W8—O31 | 1.945 (8) | C18—H18C | 0.9700 |
W8—O52 | 2.379 (7) | S9A—C17A | 1.76 (3) |
W9—O9 | 1.717 (8) | S9A—C18A | 1.73 (4) |
W9—O29 | 1.882 (7) | C17A—H17D | 0.9700 |
W9—O28 | 1.910 (8) | C17A—H17E | 0.9700 |
W9—O33 | 1.919 (8) | C17A—H17F | 0.9700 |
W9—O32 | 1.934 (8) | C18A—H18D | 0.9700 |
W9—O52 | 2.360 (7) | C18A—H18E | 0.9700 |
W10—O10 | 1.703 (8) | C18A—H18F | 0.9700 |
W10—O39 | 1.865 (8) | O73—S10 | 1.500 (11) |
W10—O57 | 1.902 (9) | S10—C19 | 1.756 (18) |
W10—O34 | 1.921 (8) | S10—C20 | 1.78 (2) |
W10—O40 | 1.931 (9) | C19—H19A | 0.9700 |
W10—O53 | 2.376 (7) | C19—H19B | 0.9700 |
W11—O11 | 1.703 (8) | C19—H19C | 0.9700 |
W11—O58 | 1.875 (8) | C20—H20A | 0.9700 |
W11—O34 | 1.903 (8) | C20—H20B | 0.9700 |
W11—O35 | 1.906 (8) | C20—H20C | 0.9700 |
W11—O41 | 1.935 (8) | O74—S11A | 1.29 (3) |
W11—O53 | 2.357 (7) | O74—S11 | 1.489 (11) |
W12—O12 | 1.700 (8) | O74—Zn3 | 2.086 (10) |
W12—O35 | 1.885 (8) | Zn3—O78 | 2.054 (8) |
W12—O36 | 1.899 (7) | Zn3—O75 | 2.069 (8) |
W12—O42 | 1.906 (8) | Zn3—O77 | 2.071 (10) |
W12—O59 | 1.908 (8) | Zn3—O76 | 2.117 (11) |
W12—O54 | 2.361 (7) | Zn3—O79 | 2.121 (10) |
W13—O13 | 1.692 (7) | S11—C22 | 1.764 (15) |
W13—O60 | 1.888 (7) | S11—C21 | 1.783 (14) |
W13—O37 | 1.894 (8) | C21—H21A | 0.9700 |
W13—O36 | 1.923 (7) | C21—H21B | 0.9700 |
W13—O43 | 1.933 (8) | C21—H21C | 0.9700 |
W13—O54 | 2.381 (7) | C22—H22A | 0.9700 |
W14—O14 | 1.696 (8) | C22—H22B | 0.9700 |
W14—O61 | 1.891 (8) | C22—H22C | 0.9700 |
W14—O37 | 1.904 (8) | S11A—C21A | 1.65 (3) |
W14—O44 | 1.906 (8) | S11A—C22A | 1.79 (3) |
W14—O38 | 1.909 (8) | C21A—H21D | 0.9700 |
W14—O55 | 2.383 (7) | C21A—H21E | 0.9700 |
W15—O15 | 1.681 (8) | C21A—H21F | 0.9700 |
W15—O62 | 1.891 (8) | C22A—H22D | 0.9700 |
W15—O38 | 1.903 (8) | C22A—H22E | 0.9700 |
W15—O39 | 1.924 (8) | C22A—H22F | 0.9700 |
W15—O45 | 1.962 (9) | O75—S12 | 1.517 (9) |
W15—O55 | 2.371 (6) | S12—C23 | 1.771 (14) |
W16—O16 | 1.685 (8) | S12—C24 | 1.777 (15) |
W16—O45 | 1.876 (8) | C23—H23A | 0.9700 |
W16—O40 | 1.894 (8) | C23—H23B | 0.9700 |
W16—O46 | 1.924 (8) | C23—H23C | 0.9700 |
W16—O48 | 1.931 (8) | C24—H24A | 0.9700 |
W16—O56 | 2.374 (7) | C24—H24B | 0.9700 |
W17—O17 | 1.684 (9) | C24—H24C | 0.9700 |
W17—O41 | 1.891 (8) | O76—S13 | 1.506 (12) |
W17—O46 | 1.903 (8) | S13—C25 | 1.64 (2) |
W17—O42 | 1.907 (8) | S13—C26 | 1.83 (2) |
W17—O47 | 1.939 (8) | C25—H25A | 0.9700 |
W17—O56 | 2.377 (7) | C25—H25B | 0.9700 |
W18—O18 | 1.706 (8) | C25—H25C | 0.9700 |
W18—O43 | 1.892 (8) | C26—H26A | 0.9700 |
W18—O47 | 1.899 (8) | C26—H26B | 0.9700 |
W18—O48 | 1.909 (8) | C26—H26C | 0.9700 |
W18—O44 | 1.924 (8) | O77—S14A | 1.423 (18) |
W18—O56 | 2.388 (7) | O77—S14 | 1.499 (11) |
P1—O50 | 1.513 (8) | S14—C27 | 1.77 (2) |
P1—O51 | 1.520 (7) | S14—C28 | 1.85 (2) |
P1—O49 | 1.530 (8) | C27—H27A | 0.9700 |
P1—O52 | 1.594 (8) | C27—H27B | 0.9700 |
P2—O55 | 1.520 (7) | C27—H27C | 0.9700 |
P2—O54 | 1.520 (7) | C28—H28A | 0.9700 |
P2—O53 | 1.522 (8) | C28—H28B | 0.9700 |
P2—O56 | 1.574 (8) | C28—H28C | 0.9700 |
O9—Zn2 | 2.234 (8) | S14A—C28A | 1.80 (3) |
Zn1—O65 | 2.066 (12) | S14A—C27A | 1.86 (3) |
Zn1—O66 | 2.079 (9) | C27A—H27D | 0.9700 |
Zn1—O63 | 2.082 (8) | C27A—H27E | 0.9700 |
Zn1—O64 | 2.094 (12) | C27A—H27F | 0.9700 |
Zn1—O67 | 2.097 (10) | C28A—H28D | 0.9700 |
Zn1—O68 | 2.186 (11) | C28A—H28E | 0.9700 |
O63—S1 | 1.501 (9) | C28A—H28F | 0.9700 |
S1—C1 | 1.767 (15) | O78—S15 | 1.516 (10) |
S1—C2 | 1.784 (14) | S15—C30 | 1.744 (16) |
C1—H1A | 0.9700 | S15—C29 | 1.754 (13) |
C1—H1B | 0.9700 | C29—H29A | 0.9700 |
C1—H1C | 0.9700 | C29—H29B | 0.9700 |
C2—H2A | 0.9700 | C29—H29C | 0.9700 |
C2—H2B | 0.9700 | C30—H30A | 0.9700 |
C2—H2C | 0.9700 | C30—H30B | 0.9700 |
O64—S2A | 1.146 (18) | C30—H30C | 0.9700 |
O64—S2 | 1.487 (13) | O79—S16 | 1.528 (9) |
S2—C4 | 1.773 (15) | S16—C31 | 1.741 (17) |
S2—C3 | 1.813 (15) | S16—C32 | 1.752 (17) |
C3—H3A | 0.9700 | C31—H31A | 0.9700 |
C3—H3B | 0.9700 | C31—H31B | 0.9700 |
C3—H3C | 0.9700 | C31—H31C | 0.9700 |
C4—H4A | 0.9700 | C32—H32A | 0.9700 |
C4—H4B | 0.9700 | C32—H32B | 0.9700 |
C4—H4C | 0.9700 | C32—H32C | 0.9700 |
S2A—C3A | 1.78 (2) | S18—O81 | 1.499 (10) |
S2A—C4A | 1.87 (2) | S18—C34 | 1.752 (19) |
C3A—H3A1 | 0.9700 | S18—C33 | 1.80 (2) |
C3A—H3A2 | 0.9700 | C33—H33A | 0.9700 |
C3A—H3A3 | 0.9700 | C33—H33B | 0.9700 |
C4A—H4A1 | 0.9700 | C33—H33C | 0.9700 |
C4A—H4A2 | 0.9700 | C34—H34A | 0.9700 |
C4A—H4A3 | 0.9700 | C34—H34B | 0.9700 |
O65—S3A | 1.47 (2) | C34—H34C | 0.9700 |
O65—S3 | 1.556 (12) | S19—C35 | 1.60 (2) |
S3—C5 | 1.77 (2) | S19—C36 | 1.63 (4) |
S3—C6 | 1.777 (16) | S19—O82 | 1.80 (3) |
C5—H5A | 0.9700 | C35—H35A | 0.9700 |
C5—H5B | 0.9700 | C35—H35B | 0.9700 |
C5—H5C | 0.9700 | C35—H35C | 0.9700 |
C6—H6A | 0.9700 | C36—H36A | 0.9700 |
C6—H6B | 0.9700 | C36—H36B | 0.9700 |
C6—H6C | 0.9700 | C36—H36C | 0.9700 |
S3A—C6A | 1.60 (3) | S19A—C35A | 1.50 (3) |
S3A—C5A | 1.77 (4) | S19A—C36A | 1.68 (4) |
C5A—H5A1 | 0.9699 | S19A—O82 | 1.68 (3) |
C5A—H5A2 | 0.9702 | C35A—H35D | 0.9700 |
C5A—H5A3 | 0.9698 | C35A—H35E | 0.9700 |
C6A—H6A1 | 0.9700 | C35A—H35F | 0.9700 |
C6A—H6A2 | 0.9698 | C36A—H36D | 0.9700 |
C6A—H6A3 | 0.9700 | C36A—H36E | 0.9700 |
O66—S4 | 1.502 (9) | C36A—H36F | 0.9700 |
S4—C7 | 1.778 (18) | C37—C38 | 1.36 (4) |
S4—C8 | 1.86 (3) | C37—H37A | 0.9700 |
C7—H7A | 0.9700 | C37—H37B | 0.9700 |
C7—H7B | 0.9700 | C37—H37C | 0.9700 |
C7—H7C | 0.9700 | C38—O83 | 1.39 (4) |
C8—H8A | 0.9700 | C38—H38A | 0.9800 |
C8—H8B | 0.9700 | C38—H38B | 0.9800 |
C8—H8C | 0.9700 | O83—H83 | 0.8300 |
O67—S5 | 1.513 (10) | O1W—H11W | 0.8500 |
S5—C10 | 1.732 (19) | O1W—H21W | 0.8500 |
S5—C9 | 1.768 (15) | O2W—H12W | 0.8501 |
C9—H9A | 0.9700 | O2W—H22W | 0.8499 |
C9—H9B | 0.9700 | ||
O1—W1—O57 | 99.1 (4) | H4B—C4—H4C | 109.5 |
O1—W1—O24 | 102.4 (4) | O64—S2A—C3A | 127.8 (16) |
O57—W1—O24 | 88.5 (3) | O64—S2A—C4A | 117.3 (16) |
O1—W1—O19 | 100.4 (4) | C3A—S2A—C4A | 95.1 (11) |
O57—W1—O19 | 91.5 (4) | S2A—C3A—H3A1 | 109.5 |
O24—W1—O19 | 156.9 (3) | S2A—C3A—H3A2 | 109.5 |
O1—W1—O25 | 96.7 (4) | H3A1—C3A—H3A2 | 109.5 |
O57—W1—O25 | 163.9 (3) | S2A—C3A—H3A3 | 109.5 |
O24—W1—O25 | 84.7 (3) | H3A1—C3A—H3A3 | 109.5 |
O19—W1—O25 | 89.1 (3) | H3A2—C3A—H3A3 | 109.5 |
O1—W1—O49 | 173.4 (3) | S2A—C4A—H4A1 | 109.5 |
O57—W1—O49 | 83.9 (3) | S2A—C4A—H4A2 | 109.5 |
O24—W1—O49 | 83.5 (3) | H4A1—C4A—H4A2 | 109.5 |
O19—W1—O49 | 73.6 (3) | S2A—C4A—H4A3 | 109.5 |
O25—W1—O49 | 80.8 (3) | H4A1—C4A—H4A3 | 109.5 |
O2—W2—O20 | 102.5 (4) | H4A2—C4A—H4A3 | 109.5 |
O2—W2—O58 | 99.3 (4) | S3A—O65—Zn1 | 142.5 (14) |
O20—W2—O58 | 87.0 (3) | S3—O65—Zn1 | 122.8 (7) |
O2—W2—O19 | 99.9 (4) | O65—S3—C5 | 104.9 (10) |
O20—W2—O19 | 157.5 (3) | O65—S3—C6 | 105.6 (8) |
O58—W2—O19 | 89.5 (3) | C5—S3—C6 | 101.6 (12) |
O2—W2—O26 | 97.3 (4) | S3—C5—H5A | 109.5 |
O20—W2—O26 | 86.9 (3) | S3—C5—H5B | 109.5 |
O58—W2—O26 | 163.2 (3) | H5A—C5—H5B | 109.5 |
O19—W2—O26 | 90.2 (4) | S3—C5—H5C | 109.5 |
O2—W2—O49 | 173.3 (3) | H5A—C5—H5C | 109.5 |
O20—W2—O49 | 84.1 (3) | H5B—C5—H5C | 109.5 |
O58—W2—O49 | 81.8 (3) | S3—C6—H6A | 109.5 |
O19—W2—O49 | 73.5 (3) | S3—C6—H6B | 109.5 |
O26—W2—O49 | 82.0 (3) | H6A—C6—H6B | 109.5 |
O3—W3—O59 | 98.7 (4) | S3—C6—H6C | 109.5 |
O3—W3—O20 | 101.6 (4) | H6A—C6—H6C | 109.5 |
O59—W3—O20 | 88.4 (3) | H6B—C6—H6C | 109.5 |
O3—W3—O21 | 100.2 (3) | O65—S3A—C6A | 120 (2) |
O59—W3—O21 | 91.5 (3) | O65—S3A—C5A | 108.7 (18) |
O20—W3—O21 | 157.9 (3) | C6A—S3A—C5A | 108.9 (18) |
O3—W3—O27 | 97.6 (4) | S3A—C5A—H5A1 | 109.5 |
O59—W3—O27 | 163.4 (3) | S3A—C5A—H5A2 | 109.5 |
O20—W3—O27 | 85.3 (3) | H5A1—C5A—H5A2 | 109.5 |
O21—W3—O27 | 88.7 (3) | S3A—C5A—H5A3 | 109.5 |
O3—W3—O50 | 173.9 (3) | H5A1—C5A—H5A3 | 109.5 |
O59—W3—O50 | 83.2 (3) | H5A2—C5A—H5A3 | 109.5 |
O20—W3—O50 | 84.1 (3) | S3A—C6A—H6A1 | 109.5 |
O21—W3—O50 | 73.9 (3) | S3A—C6A—H6A2 | 109.5 |
O27—W3—O50 | 80.9 (3) | H6A1—C6A—H6A2 | 109.5 |
O4—W4—O22 | 102.7 (3) | S3A—C6A—H6A3 | 109.5 |
O4—W4—O60 | 98.7 (4) | H6A1—C6A—H6A3 | 109.5 |
O22—W4—O60 | 88.9 (3) | H6A2—C6A—H6A3 | 109.5 |
O4—W4—O28 | 97.6 (4) | S4—O66—Zn1 | 118.3 (5) |
O22—W4—O28 | 85.8 (3) | O66—S4—C7 | 104.6 (9) |
O60—W4—O28 | 163.6 (3) | O66—S4—C8 | 103.1 (10) |
O4—W4—O21 | 100.5 (3) | C7—S4—C8 | 95.3 (12) |
O22—W4—O21 | 156.7 (3) | S4—C7—H7A | 109.5 |
O60—W4—O21 | 89.3 (3) | S4—C7—H7B | 109.5 |
O28—W4—O21 | 89.5 (3) | H7A—C7—H7B | 109.5 |
O4—W4—O50 | 173.3 (3) | S4—C7—H7C | 109.5 |
O22—W4—O50 | 83.9 (3) | H7A—C7—H7C | 109.5 |
O60—W4—O50 | 82.9 (3) | H7B—C7—H7C | 109.5 |
O28—W4—O50 | 81.1 (3) | S4—C8—H8A | 109.5 |
O21—W4—O50 | 72.9 (3) | S4—C8—H8B | 109.5 |
O5—W5—O22 | 102.6 (4) | H8A—C8—H8B | 109.5 |
O5—W5—O61 | 98.7 (4) | S4—C8—H8C | 109.5 |
O22—W5—O61 | 88.3 (3) | H8A—C8—H8C | 109.5 |
O5—W5—O23 | 100.4 (4) | H8B—C8—H8C | 109.5 |
O22—W5—O23 | 156.8 (3) | S5—O67—Zn1 | 125.7 (5) |
O61—W5—O23 | 91.8 (3) | O67—S5—C10 | 104.3 (9) |
O5—W5—O29 | 97.1 (4) | O67—S5—C9 | 105.6 (7) |
O22—W5—O29 | 84.9 (3) | C10—S5—C9 | 97.9 (10) |
O61—W5—O29 | 163.8 (3) | S5—C9—H9A | 109.5 |
O23—W5—O29 | 88.8 (3) | S5—C9—H9B | 109.5 |
O5—W5—O51 | 173.3 (3) | H9A—C9—H9B | 109.5 |
O22—W5—O51 | 83.8 (3) | S5—C9—H9C | 109.5 |
O61—W5—O51 | 83.6 (3) | H9A—C9—H9C | 109.5 |
O23—W5—O51 | 73.2 (3) | H9B—C9—H9C | 109.5 |
O29—W5—O51 | 81.1 (3) | S5—C10—H10A | 109.5 |
O6—W6—O24 | 102.9 (4) | S5—C10—H10B | 109.5 |
O6—W6—O62 | 98.1 (4) | H10A—C10—H10B | 109.5 |
O24—W6—O62 | 88.5 (3) | S5—C10—H10C | 109.5 |
O6—W6—O23 | 100.5 (4) | H10A—C10—H10C | 109.5 |
O24—W6—O23 | 156.6 (3) | H10B—C10—H10C | 109.5 |
O62—W6—O23 | 89.2 (3) | S6—O68—Zn1 | 132.7 (7) |
O6—W6—O30 | 98.1 (4) | O68—S6—C11 | 106.8 (7) |
O24—W6—O30 | 86.2 (3) | O68—S6—C12 | 101.7 (10) |
O62—W6—O30 | 163.8 (3) | C11—S6—C12 | 96.7 (11) |
O23—W6—O30 | 89.6 (3) | S6—C11—H11A | 109.5 |
O6—W6—O51 | 173.7 (3) | S6—C11—H11B | 109.5 |
O24—W6—O51 | 83.4 (3) | H11A—C11—H11B | 109.5 |
O62—W6—O51 | 82.5 (3) | S6—C11—H11C | 109.5 |
O23—W6—O51 | 73.2 (3) | H11A—C11—H11C | 109.5 |
O30—W6—O51 | 81.7 (3) | H11B—C11—H11C | 109.5 |
O7—W7—O25 | 102.5 (4) | S6—C12—H12A | 109.5 |
O7—W7—O30 | 101.9 (4) | S6—C12—H12B | 109.5 |
O25—W7—O30 | 86.2 (3) | H12A—C12—H12B | 109.5 |
O7—W7—O31 | 100.3 (4) | S6—C12—H12C | 109.5 |
O25—W7—O31 | 90.4 (3) | H12A—C12—H12C | 109.5 |
O30—W7—O31 | 157.7 (3) | H12B—C12—H12C | 109.5 |
O7—W7—O33 | 100.6 (4) | O69—Zn2—O73 | 94.5 (5) |
O25—W7—O33 | 156.8 (3) | O69—Zn2—O72 | 94.0 (4) |
O30—W7—O33 | 88.0 (3) | O73—Zn2—O72 | 90.7 (4) |
O31—W7—O33 | 86.6 (3) | O69—Zn2—O71 | 92.3 (5) |
O7—W7—O52 | 170.8 (3) | O73—Zn2—O71 | 173.3 (4) |
O25—W7—O52 | 84.5 (3) | O72—Zn2—O71 | 89.0 (4) |
O30—W7—O52 | 84.3 (3) | O69—Zn2—O70 | 86.3 (4) |
O31—W7—O52 | 73.4 (3) | O73—Zn2—O70 | 93.5 (4) |
O33—W7—O52 | 72.6 (3) | O72—Zn2—O70 | 175.8 (4) |
O8—W8—O27 | 102.2 (4) | O71—Zn2—O70 | 86.7 (4) |
O8—W8—O26 | 103.3 (4) | O69—Zn2—O9 | 174.7 (4) |
O27—W8—O26 | 86.5 (3) | O73—Zn2—O9 | 86.2 (4) |
O8—W8—O32 | 99.8 (4) | O72—Zn2—O9 | 91.3 (3) |
O27—W8—O32 | 90.0 (3) | O71—Zn2—O9 | 87.1 (4) |
O26—W8—O32 | 156.9 (3) | O70—Zn2—O9 | 88.3 (3) |
O8—W8—O31 | 100.9 (4) | Zn2—O69—H169 | 140.4 |
O27—W8—O31 | 156.9 (3) | Zn2—O69—H269 | 108.9 |
O26—W8—O31 | 87.6 (4) | H169—O69—H269 | 107.7 |
O32—W8—O31 | 86.8 (3) | C13—O70—Zn2 | 123.7 (8) |
O8—W8—O52 | 170.4 (4) | C13—O70—HO70 | 108.9 |
O27—W8—O52 | 84.4 (3) | Zn2—O70—HO70 | 120.8 |
O26—W8—O52 | 84.0 (3) | O70—C13—C14 | 112.0 (13) |
O32—W8—O52 | 73.0 (3) | O70—C13—H13A | 109.2 |
O31—W8—O52 | 72.7 (3) | C14—C13—H13A | 109.2 |
O9—W9—O29 | 102.8 (3) | O70—C13—H13B | 109.2 |
O9—W9—O28 | 103.6 (3) | C14—C13—H13B | 109.2 |
O29—W9—O28 | 86.6 (3) | H13A—C13—H13B | 107.9 |
O9—W9—O33 | 100.1 (4) | C13—C14—H14A | 109.5 |
O29—W9—O33 | 89.4 (3) | C13—C14—H14B | 109.5 |
O28—W9—O33 | 156.3 (3) | H14A—C14—H14B | 109.5 |
O9—W9—O32 | 99.7 (4) | C13—C14—H14C | 109.5 |
O29—W9—O32 | 157.5 (3) | H14A—C14—H14C | 109.5 |
O28—W9—O32 | 87.6 (3) | H14B—C14—H14C | 109.5 |
O33—W9—O32 | 87.2 (3) | S8—O71—Zn2 | 118.3 (5) |
O9—W9—O52 | 170.1 (3) | O71—S8—C15 | 103.2 (7) |
O29—W9—O52 | 84.4 (3) | O71—S8—C16 | 108.5 (8) |
O28—W9—O52 | 83.4 (3) | C15—S8—C16 | 97.3 (8) |
O33—W9—O52 | 73.0 (3) | S8—C15—H15A | 109.5 |
O32—W9—O52 | 73.3 (3) | S8—C15—H15B | 109.5 |
O10—W10—O39 | 102.3 (4) | H15A—C15—H15B | 109.5 |
O10—W10—O57 | 98.5 (4) | S8—C15—H15C | 109.5 |
O39—W10—O57 | 88.7 (4) | H15A—C15—H15C | 109.5 |
O10—W10—O34 | 100.4 (4) | H15B—C15—H15C | 109.5 |
O39—W10—O34 | 157.2 (3) | S8—C16—H16A | 109.5 |
O57—W10—O34 | 89.8 (4) | S8—C16—H16B | 109.5 |
O10—W10—O40 | 98.0 (4) | H16A—C16—H16B | 109.5 |
O39—W10—O40 | 86.1 (3) | S8—C16—H16C | 109.5 |
O57—W10—O40 | 163.4 (3) | H16A—C16—H16C | 109.5 |
O34—W10—O40 | 88.9 (3) | H16B—C16—H16C | 109.5 |
O10—W10—O53 | 173.4 (4) | S9A—O72—Zn2 | 143.6 (14) |
O39—W10—O53 | 84.1 (3) | S9—O72—Zn2 | 124.3 (6) |
O57—W10—O53 | 82.8 (3) | O72—S9—C17 | 105.4 (8) |
O34—W10—O53 | 73.1 (3) | O72—S9—C18 | 104.4 (8) |
O40—W10—O53 | 81.0 (3) | C17—S9—C18 | 100.6 (10) |
O11—W11—O58 | 98.9 (4) | S9—C17—H17A | 109.5 |
O11—W11—O34 | 100.0 (4) | S9—C17—H17B | 109.5 |
O58—W11—O34 | 93.1 (4) | H17A—C17—H17B | 109.5 |
O11—W11—O35 | 101.7 (4) | S9—C17—H17C | 109.5 |
O58—W11—O35 | 87.7 (3) | H17A—C17—H17C | 109.5 |
O34—W11—O35 | 157.9 (3) | H17B—C17—H17C | 109.5 |
O11—W11—O41 | 96.7 (4) | S9—C18—H18A | 109.5 |
O58—W11—O41 | 163.7 (3) | S9—C18—H18B | 109.5 |
O34—W11—O41 | 88.8 (3) | H18A—C18—H18B | 109.5 |
O35—W11—O41 | 84.5 (3) | S9—C18—H18C | 109.5 |
O11—W11—O53 | 173.5 (3) | H18A—C18—H18C | 109.5 |
O58—W11—O53 | 83.9 (3) | H18B—C18—H18C | 109.5 |
O34—W11—O53 | 73.9 (3) | O72—S9A—C17A | 107.3 (14) |
O35—W11—O53 | 84.3 (3) | O72—S9A—C18A | 108.6 (18) |
O41—W11—O53 | 81.1 (3) | C17A—S9A—C18A | 102.0 (15) |
O12—W12—O35 | 101.8 (3) | S9A—C17A—H17D | 109.5 |
O12—W12—O36 | 100.6 (3) | S9A—C17A—H17E | 109.5 |
O35—W12—O36 | 157.5 (3) | H17D—C17A—H17E | 109.5 |
O12—W12—O42 | 97.9 (4) | S9A—C17A—H17F | 109.5 |
O35—W12—O42 | 86.9 (3) | H17D—C17A—H17F | 109.5 |
O36—W12—O42 | 90.3 (3) | H17E—C17A—H17F | 109.5 |
O12—W12—O59 | 98.5 (4) | S9A—C18A—H18D | 109.5 |
O35—W12—O59 | 88.0 (3) | S9A—C18A—H18E | 109.5 |
O36—W12—O59 | 88.4 (3) | H18D—C18A—H18E | 109.5 |
O42—W12—O59 | 163.6 (3) | S9A—C18A—H18F | 109.5 |
O12—W12—O54 | 174.1 (3) | H18D—C18A—H18F | 109.5 |
O35—W12—O54 | 84.1 (3) | H18E—C18A—H18F | 109.5 |
O36—W12—O54 | 73.4 (3) | S10—O73—Zn2 | 129.8 (6) |
O42—W12—O54 | 82.0 (3) | O73—S10—C19 | 106.9 (8) |
O59—W12—O54 | 81.9 (3) | O73—S10—C20 | 104.1 (10) |
O13—W13—O60 | 98.3 (3) | C19—S10—C20 | 93.0 (10) |
O13—W13—O37 | 102.5 (4) | S10—C19—H19A | 109.5 |
O60—W13—O37 | 88.4 (3) | S10—C19—H19B | 109.5 |
O13—W13—O36 | 100.1 (4) | H19A—C19—H19B | 109.5 |
O60—W13—O36 | 90.4 (3) | S10—C19—H19C | 109.5 |
O37—W13—O36 | 157.3 (3) | H19A—C19—H19C | 109.5 |
O13—W13—O43 | 97.0 (4) | H19B—C19—H19C | 109.5 |
O60—W13—O43 | 164.5 (3) | S10—C20—H20A | 109.5 |
O37—W13—O43 | 85.8 (3) | S10—C20—H20B | 109.5 |
O36—W13—O43 | 89.5 (3) | H20A—C20—H20B | 109.5 |
O13—W13—O54 | 172.5 (3) | S10—C20—H20C | 109.5 |
O60—W13—O54 | 83.5 (3) | H20A—C20—H20C | 109.5 |
O37—W13—O54 | 84.7 (3) | H20B—C20—H20C | 109.5 |
O36—W13—O54 | 72.6 (3) | S11A—O74—Zn3 | 146.5 (14) |
O43—W13—O54 | 81.7 (3) | S11—O74—Zn3 | 130.2 (7) |
O14—W14—O61 | 97.4 (4) | O78—Zn3—O75 | 177.5 (4) |
O14—W14—O37 | 102.5 (4) | O78—Zn3—O77 | 92.4 (4) |
O61—W14—O37 | 87.7 (3) | O75—Zn3—O77 | 90.1 (4) |
O14—W14—O44 | 98.9 (4) | O78—Zn3—O74 | 87.7 (4) |
O61—W14—O44 | 163.6 (3) | O75—Zn3—O74 | 89.8 (4) |
O37—W14—O44 | 87.2 (3) | O77—Zn3—O74 | 172.5 (5) |
O14—W14—O38 | 99.8 (4) | O78—Zn3—O76 | 88.6 (4) |
O61—W14—O38 | 89.1 (3) | O75—Zn3—O76 | 91.0 (4) |
O37—W14—O38 | 157.7 (3) | O77—Zn3—O76 | 92.5 (5) |
O44—W14—O38 | 89.8 (3) | O74—Zn3—O76 | 95.0 (5) |
O14—W14—O55 | 172.9 (3) | O78—Zn3—O79 | 89.8 (4) |
O61—W14—O55 | 81.7 (3) | O75—Zn3—O79 | 90.5 (3) |
O37—W14—O55 | 84.5 (3) | O77—Zn3—O79 | 89.7 (4) |
O44—W14—O55 | 82.3 (3) | O74—Zn3—O79 | 82.8 (4) |
O38—W14—O55 | 73.2 (3) | O76—Zn3—O79 | 177.3 (4) |
O15—W15—O62 | 98.7 (4) | O74—S11—C22 | 104.7 (7) |
O15—W15—O38 | 100.1 (4) | O74—S11—C21 | 106.8 (7) |
O62—W15—O38 | 91.9 (3) | C22—S11—C21 | 99.7 (8) |
O15—W15—O39 | 102.3 (4) | S11—C21—H21A | 109.5 |
O62—W15—O39 | 88.7 (3) | S11—C21—H21B | 109.5 |
O38—W15—O39 | 157.3 (3) | H21A—C21—H21B | 109.5 |
O15—W15—O45 | 96.9 (4) | S11—C21—H21C | 109.5 |
O62—W15—O45 | 164.0 (3) | H21A—C21—H21C | 109.5 |
O38—W15—O45 | 88.9 (3) | H21B—C21—H21C | 109.5 |
O39—W15—O45 | 84.4 (3) | S11—C22—H22A | 109.5 |
O15—W15—O55 | 173.4 (3) | S11—C22—H22B | 109.5 |
O62—W15—O55 | 83.5 (3) | H22A—C22—H22B | 109.5 |
O38—W15—O55 | 73.6 (3) | S11—C22—H22C | 109.5 |
O39—W15—O55 | 84.0 (3) | H22A—C22—H22C | 109.5 |
O45—W15—O55 | 81.4 (3) | H22B—C22—H22C | 109.5 |
O16—W16—O45 | 101.9 (4) | O74—S11A—C21A | 127 (2) |
O16—W16—O40 | 102.3 (4) | O74—S11A—C22A | 112.7 (19) |
O45—W16—O40 | 86.1 (4) | C21A—S11A—C22A | 103.9 (17) |
O16—W16—O46 | 100.8 (4) | S11A—C21A—H21D | 109.5 |
O45—W16—O46 | 157.4 (3) | S11A—C21A—H21E | 109.5 |
O40—W16—O46 | 88.5 (4) | H21D—C21A—H21E | 109.5 |
O16—W16—O48 | 101.3 (4) | S11A—C21A—H21F | 109.5 |
O45—W16—O48 | 89.3 (4) | H21D—C21A—H21F | 109.5 |
O40—W16—O48 | 156.3 (3) | H21E—C21A—H21F | 109.5 |
O46—W16—O48 | 86.9 (3) | S11A—C22A—H22D | 109.5 |
O16—W16—O56 | 171.2 (4) | S11A—C22A—H22E | 109.5 |
O45—W16—O56 | 84.8 (3) | H22D—C22A—H22E | 109.5 |
O40—W16—O56 | 83.6 (3) | S11A—C22A—H22F | 109.5 |
O46—W16—O56 | 72.7 (3) | H22D—C22A—H22F | 109.5 |
O48—W16—O56 | 72.8 (3) | H22E—C22A—H22F | 109.5 |
O17—W17—O41 | 103.7 (4) | S12—O75—Zn3 | 122.5 (5) |
O17—W17—O46 | 101.9 (4) | O75—S12—C23 | 103.5 (6) |
O41—W17—O46 | 90.6 (3) | O75—S12—C24 | 103.7 (7) |
O17—W17—O42 | 101.8 (4) | C23—S12—C24 | 97.8 (8) |
O41—W17—O42 | 85.5 (3) | S12—C23—H23A | 109.5 |
O46—W17—O42 | 156.3 (3) | S12—C23—H23B | 109.5 |
O17—W17—O47 | 100.2 (4) | H23A—C23—H23B | 109.5 |
O41—W17—O47 | 155.9 (4) | S12—C23—H23C | 109.5 |
O46—W17—O47 | 87.1 (3) | H23A—C23—H23C | 109.5 |
O42—W17—O47 | 87.1 (3) | H23B—C23—H23C | 109.5 |
O17—W17—O56 | 171.2 (3) | S12—C24—H24A | 109.5 |
O41—W17—O56 | 83.7 (3) | S12—C24—H24B | 109.5 |
O46—W17—O56 | 73.0 (3) | H24A—C24—H24B | 109.5 |
O42—W17—O56 | 83.4 (3) | S12—C24—H24C | 109.5 |
O47—W17—O56 | 72.7 (3) | H24A—C24—H24C | 109.5 |
O18—W18—O43 | 101.9 (4) | H24B—C24—H24C | 109.5 |
O18—W18—O47 | 100.6 (4) | S13—O76—Zn3 | 144.4 (7) |
O43—W18—O47 | 89.8 (3) | O76—S13—C25 | 99.4 (12) |
O18—W18—O48 | 101.0 (4) | O76—S13—C26 | 107.4 (11) |
O43—W18—O48 | 157.0 (3) | C25—S13—C26 | 95.3 (13) |
O47—W18—O48 | 88.3 (3) | S13—C25—H25A | 109.5 |
O18—W18—O44 | 102.9 (4) | S13—C25—H25B | 109.5 |
O43—W18—O44 | 85.8 (3) | H25A—C25—H25B | 109.5 |
O47—W18—O44 | 156.5 (3) | S13—C25—H25C | 109.5 |
O48—W18—O44 | 87.0 (3) | H25A—C25—H25C | 109.5 |
O18—W18—O56 | 171.0 (3) | H25B—C25—H25C | 109.5 |
O43—W18—O56 | 84.6 (3) | S13—C26—H26A | 109.5 |
O47—W18—O56 | 73.1 (3) | S13—C26—H26B | 109.5 |
O48—W18—O56 | 72.9 (3) | H26A—C26—H26B | 109.5 |
O44—W18—O56 | 83.6 (3) | S13—C26—H26C | 109.5 |
O50—P1—O51 | 113.5 (4) | H26A—C26—H26C | 109.5 |
O50—P1—O49 | 111.6 (4) | H26B—C26—H26C | 109.5 |
O51—P1—O49 | 111.3 (4) | S14A—O77—Zn3 | 132.9 (11) |
O50—P1—O52 | 106.7 (4) | S14—O77—Zn3 | 139.7 (7) |
O51—P1—O52 | 106.3 (4) | O77—S14—C27 | 108.1 (10) |
O49—P1—O52 | 107.0 (4) | O77—S14—C28 | 104.4 (9) |
O55—P2—O54 | 111.8 (4) | C27—S14—C28 | 99.7 (13) |
O55—P2—O53 | 111.3 (4) | S14—C27—H27A | 109.5 |
O54—P2—O53 | 112.0 (4) | S14—C27—H27B | 109.5 |
O55—P2—O56 | 107.7 (4) | H27A—C27—H27B | 109.5 |
O54—P2—O56 | 106.8 (4) | S14—C27—H27C | 109.5 |
O53—P2—O56 | 107.0 (4) | H27A—C27—H27C | 109.5 |
W9—O9—Zn2 | 174.4 (5) | H27B—C27—H27C | 109.5 |
W1—O19—W2 | 122.8 (4) | S14—C28—H28A | 109.5 |
W3—O20—W2 | 151.5 (5) | S14—C28—H28B | 109.5 |
W3—O21—W4 | 122.5 (3) | H28A—C28—H28B | 109.5 |
W5—O22—W4 | 153.3 (4) | S14—C28—H28C | 109.5 |
W6—O23—W5 | 123.2 (4) | H28A—C28—H28C | 109.5 |
W6—O24—W1 | 153.2 (4) | H28B—C28—H28C | 109.5 |
W7—O25—W1 | 152.0 (4) | O77—S14A—C28A | 110.4 (14) |
W8—O26—W2 | 150.0 (5) | O77—S14A—C27A | 106.6 (14) |
W8—O27—W3 | 151.8 (4) | C28A—S14A—C27A | 98.0 (12) |
W4—O28—W9 | 151.0 (4) | S14A—C27A—H27D | 109.5 |
W9—O29—W5 | 151.0 (4) | S14A—C27A—H27E | 109.5 |
W7—O30—W6 | 150.0 (5) | H27D—C27A—H27E | 109.5 |
W7—O31—W8 | 122.8 (4) | S14A—C27A—H27F | 109.5 |
W8—O32—W9 | 122.6 (4) | H27D—C27A—H27F | 109.5 |
W9—O33—W7 | 123.2 (4) | H27E—C27A—H27F | 109.5 |
W11—O34—W10 | 122.5 (4) | S14A—C28A—H28D | 109.5 |
W12—O35—W11 | 151.7 (4) | S14A—C28A—H28E | 109.5 |
W12—O36—W13 | 123.4 (4) | H28D—C28A—H28E | 109.5 |
W13—O37—W14 | 150.6 (4) | S14A—C28A—H28F | 109.5 |
W15—O38—W14 | 123.3 (4) | H28D—C28A—H28F | 109.5 |
W10—O39—W15 | 152.6 (5) | H28E—C28A—H28F | 109.5 |
W16—O40—W10 | 151.0 (4) | S15—O78—Zn3 | 124.1 (6) |
W17—O41—W11 | 152.7 (4) | O78—S15—C30 | 106.9 (7) |
W17—O42—W12 | 150.6 (4) | O78—S15—C29 | 104.2 (6) |
W18—O43—W13 | 151.6 (5) | C30—S15—C29 | 97.7 (8) |
W14—O44—W18 | 150.2 (4) | S15—C29—H29A | 109.5 |
W16—O45—W15 | 151.3 (4) | S15—C29—H29B | 109.5 |
W17—O46—W16 | 123.8 (4) | H29A—C29—H29B | 109.5 |
W18—O47—W17 | 123.7 (4) | S15—C29—H29C | 109.5 |
W18—O48—W16 | 123.7 (4) | H29A—C29—H29C | 109.5 |
P1—O49—W2 | 127.8 (4) | H29B—C29—H29C | 109.5 |
P1—O49—W1 | 128.7 (4) | S15—C30—H30A | 109.5 |
W2—O49—W1 | 90.0 (2) | S15—C30—H30B | 109.5 |
P1—O50—W3 | 129.7 (4) | H30A—C30—H30B | 109.5 |
P1—O50—W4 | 127.4 (4) | S15—C30—H30C | 109.5 |
W3—O50—W4 | 90.5 (2) | H30A—C30—H30C | 109.5 |
P1—O51—W5 | 128.2 (4) | H30B—C30—H30C | 109.5 |
P1—O51—W6 | 129.0 (4) | S16—O79—Zn3 | 122.0 (6) |
W5—O51—W6 | 90.2 (2) | O79—S16—C31 | 101.7 (7) |
P1—O52—W9 | 124.6 (4) | O79—S16—C32 | 105.0 (6) |
P1—O52—W7 | 124.5 (4) | C31—S16—C32 | 99.5 (10) |
W9—O52—W7 | 91.2 (3) | S16—C31—H31A | 109.5 |
P1—O52—W8 | 124.2 (4) | S16—C31—H31B | 109.5 |
W9—O52—W8 | 91.1 (2) | H31A—C31—H31B | 109.5 |
W7—O52—W8 | 91.0 (2) | S16—C31—H31C | 109.5 |
P2—O53—W11 | 128.5 (4) | H31A—C31—H31C | 109.5 |
P2—O53—W10 | 128.3 (4) | H31B—C31—H31C | 109.5 |
W11—O53—W10 | 90.2 (2) | S16—C32—H32A | 109.5 |
P2—O54—W12 | 127.9 (4) | S16—C32—H32B | 109.5 |
P2—O54—W13 | 128.2 (4) | H32A—C32—H32B | 109.5 |
W12—O54—W13 | 90.4 (2) | S16—C32—H32C | 109.5 |
P2—O55—W15 | 128.6 (4) | H32A—C32—H32C | 109.5 |
P2—O55—W14 | 127.5 (4) | H32B—C32—H32C | 109.5 |
W15—O55—W14 | 89.8 (2) | O81—S18—C34 | 103.7 (9) |
P2—O56—W16 | 124.6 (4) | O81—S18—C33 | 106.0 (10) |
P2—O56—W17 | 125.1 (4) | C34—S18—C33 | 95.4 (11) |
W16—O56—W17 | 90.6 (3) | S18—C33—H33A | 109.5 |
P2—O56—W18 | 124.9 (4) | S18—C33—H33B | 109.5 |
W16—O56—W18 | 90.6 (3) | H33A—C33—H33B | 109.5 |
W17—O56—W18 | 90.5 (3) | S18—C33—H33C | 109.5 |
W1—O57—W10 | 163.0 (5) | H33A—C33—H33C | 109.5 |
W11—O58—W2 | 164.7 (5) | H33B—C33—H33C | 109.5 |
W3—O59—W12 | 163.1 (4) | S18—C34—H34A | 109.5 |
W13—O60—W4 | 162.6 (4) | S18—C34—H34B | 109.5 |
W14—O61—W5 | 163.6 (4) | H34A—C34—H34B | 109.5 |
W15—O62—W6 | 163.4 (4) | S18—C34—H34C | 109.5 |
O65—Zn1—O66 | 93.9 (4) | H34A—C34—H34C | 109.5 |
O65—Zn1—O63 | 91.1 (4) | H34B—C34—H34C | 109.5 |
O66—Zn1—O63 | 174.7 (4) | C35—S19—C36 | 104.2 (16) |
O65—Zn1—O64 | 87.3 (5) | C35—S19—O82 | 97.8 (12) |
O66—Zn1—O64 | 93.8 (4) | C36—S19—O82 | 101.8 (17) |
O63—Zn1—O64 | 88.0 (4) | S19—C35—H35A | 109.5 |
O65—Zn1—O67 | 88.6 (4) | S19—C35—H35B | 109.5 |
O66—Zn1—O67 | 88.0 (4) | H35A—C35—H35B | 109.5 |
O63—Zn1—O67 | 90.6 (4) | S19—C35—H35C | 109.5 |
O64—Zn1—O67 | 175.6 (5) | H35A—C35—H35C | 109.5 |
O65—Zn1—O68 | 174.4 (4) | H35B—C35—H35C | 109.5 |
O66—Zn1—O68 | 84.2 (4) | S19—C36—H36A | 109.5 |
O63—Zn1—O68 | 90.6 (4) | S19—C36—H36B | 109.5 |
O64—Zn1—O68 | 98.1 (5) | H36A—C36—H36B | 109.5 |
O67—Zn1—O68 | 86.0 (4) | S19—C36—H36C | 109.5 |
S1—O63—Zn1 | 120.5 (5) | H36A—C36—H36C | 109.5 |
O63—S1—C1 | 105.6 (7) | H36B—C36—H36C | 109.5 |
O63—S1—C2 | 103.5 (7) | C35A—S19A—C36A | 106 (2) |
C1—S1—C2 | 97.4 (8) | C35A—S19A—O82 | 107.5 (17) |
S1—C1—H1A | 109.5 | C36A—S19A—O82 | 104.8 (18) |
S1—C1—H1B | 109.5 | S19A—C35A—H35D | 109.5 |
H1A—C1—H1B | 109.5 | S19A—C35A—H35E | 109.5 |
S1—C1—H1C | 109.5 | H35D—C35A—H35E | 109.5 |
H1A—C1—H1C | 109.5 | S19A—C35A—H35F | 109.5 |
H1B—C1—H1C | 109.5 | H35D—C35A—H35F | 109.5 |
S1—C2—H2A | 109.5 | H35E—C35A—H35F | 109.5 |
S1—C2—H2B | 109.5 | S19A—C36A—H36D | 109.5 |
H2A—C2—H2B | 109.5 | S19A—C36A—H36E | 109.5 |
S1—C2—H2C | 109.5 | H36D—C36A—H36E | 109.5 |
H2A—C2—H2C | 109.5 | S19A—C36A—H36F | 109.5 |
H2B—C2—H2C | 109.5 | H36D—C36A—H36F | 109.5 |
S2A—O64—Zn1 | 146.5 (13) | H36E—C36A—H36F | 109.5 |
S2—O64—Zn1 | 121.1 (8) | C38—C37—H37A | 109.5 |
O64—S2—C4 | 105.7 (8) | C38—C37—H37B | 109.5 |
O64—S2—C3 | 106.1 (8) | H37A—C37—H37B | 109.5 |
C4—S2—C3 | 97.5 (10) | C38—C37—H37C | 109.5 |
S2—C3—H3A | 109.5 | H37A—C37—H37C | 109.5 |
S2—C3—H3B | 109.5 | H37B—C37—H37C | 109.5 |
H3A—C3—H3B | 109.5 | C37—C38—O83 | 104 (4) |
S2—C3—H3C | 109.5 | C37—C38—H38A | 110.9 |
H3A—C3—H3C | 109.5 | O83—C38—H38A | 110.9 |
H3B—C3—H3C | 109.5 | C37—C38—H38B | 110.9 |
S2—C4—H4A | 109.5 | O83—C38—H38B | 110.9 |
S2—C4—H4B | 109.5 | H38A—C38—H38B | 109.0 |
H4A—C4—H4B | 109.5 | C38—O83—H83 | 109.5 |
S2—C4—H4C | 109.5 | H11W—O1W—H21W | 107.7 |
H4A—C4—H4C | 109.5 | H12W—O2W—H22W | 107.7 |
D—H···A | D—H | H···A | D···A | 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. |
D—H···A | D—H | H···A | D···A | 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. |
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, 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) |
V (Å3) | 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) |
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 (Å−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), 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
Blessing, R. H. (1995). Acta Cryst. A51, 33–38. CrossRef CAS Web of Science IUCr Journals Google Scholar
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. Web of Science CrossRef CAS IUCr Journals Google Scholar
Dhifallah, F., Belkhiria, M. S., Leclerc, N. & Cadot, E. (2016). Inorg. Chim. Acta, 441, 15–19. CrossRef CAS Google Scholar
Dolbecq, A., Dumas, E., Mayer, C. R. & Mialane, P. (2010). Chem. Rev. 110, 6009–6048. Web of Science CrossRef CAS PubMed Google Scholar
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849–854. Web of Science CrossRef CAS IUCr Journals Google Scholar
Mbomekalle, I.-M., Lu, Y. W., Keita, B. & Nadjo, L. (2004). Inorg. Chem. Commun. 7, 86–90. CrossRef CAS Google Scholar
Nardelli, M. (1999). J. Appl. Cryst. 32, 563–571. Web of Science CrossRef CAS IUCr Journals Google Scholar
Nonius (2002). COLLECT. Nonius BV, Delft, The Netherlands. Google Scholar
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. Google Scholar
Sheldrick, G. M. (2015). Acta Cryst. C71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Tian, A., Han, Z., Peng, J., Dong, B., Sha, J. & Li, B. (2007). J. Mol. Struct. 832, 117–123. CSD CrossRef CAS Google Scholar
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