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Bis(dipivaloylmethanato)copper Specification
This chemical is called&Copper, bis(3,5-heptanedionato-2,2,6,6-tetramethyl)-, and its&CAS registry number is&. With the molecular formula of C22H38CuO4, its molecular weight is&430.08. In addition, this chemical should be sealed in the&ventilated and dry place, away from oxides.
Other characteristics of the&Copper, bis(3,5-heptanedionato-2,2,6,6-tetramethyl)- can be summarised as followings:&(1)#H bond acceptors: 4; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 8; (4)Polar Surface Area: 80.26&&A2.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: [Cu+2].[O-]\C(=C/C(=O)C(C)(C)C)C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C
2.InChI: InChI=1/2C11H20O2.Cu/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2/b2*8-7-;
3.InChIKey: VCIKJQZFNVXWPF-FPIALCIVBP
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Bis(2,6-diamino-pyridinium) bis-(pyridine-2,6-dicarboxyl-ato)zincate(II) monohydrate.
MedLine Citation:
PubMed-not-MEDLINE
Abstract/OtherAbstract:
In the title hydrated mol-ecular salt, (C(5)H(8)N(3))(2)[Zn(C(7)H(3)NO(4))(2)]·H(2)O, the Zn(II) atom is coordinated by two O,N,O'-tridentate pyridine-2,6-dicarboxyl-ate dianions, generating a slightly distorted trans-ZnN(2)O(4) octa-hedral coordination geometry for the metal ion. In the crystal, a network of O-H?O, N-H?O and C-H?O hydrogen bonds involving the cations, anions and water mol-ecules results in a three-dimensional network.
Masoumeh T Marjan T Mozhgan T Michal Du? Karla Fejfarová
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- 8484924 -
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Acta crystallographica. Section E, Structure reports online
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Acta Crystallogr Sect E Struct Rep Online
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Acta Crystallogr Sect E Struct Rep Online
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From MEDLINE(R)/PubMed(R), a database of the U.S. National Library of Medicine
Journal Information
Journal ID (nlm-ta): Acta Crystallogr Sect E Struct Rep Online
Journal ID (publisher-id): Acta Cryst. E
Publisher: International Union of Crystallography
Article Information
A full version of this article is available from Crystallography Journals Online.(C) Tabatabaee et al. 2011
open-access:
Received Day: 10 Month: 5 Year: 2011
Accepted Day: 13 Month: 5 Year: 2011
collection publication date: Day: 01 Month: 6 Year: 2011
Electronic publication date: Day: 20 Month: 5 Year: 2011
pmc-release publication date: Day: 20 Month: 5 Year: 2011
Volume: 67 Issue: Pt 6
First Page: m769 Last Page: m770
ID: 3120536
PubMed Id:
Publisher Id: hb5879
Coden: ACSEBH
Publisher Item Identifier: S8204
Bis(2,6-diamino-pyridinium) bis-(pyridine-2,6-dicarboxyl-ato)zincate(II) monohydrate
Alternate Title:(C5H8N3)2[Zn(C7H3NO4)2]·H2O
Masoumeh Tabatabaee*
Marjan Tahriri
Mozhgan Tahriri
Michal Du?ek
Karla Fejfarová
aDepartment of Chemistry,Yazd Branch, Islamic Azad University, Yazd, Iran
bInstitute of Physics ASCR, v.v.i., Na Slovance 2, 182 21 Praha 8, Czech Republic
Correspondence: Correspondence e-mail:
Related literature
For isostructural mol-ecular salts with Co and Ni, see: Moghimi et al. (2002a,b). For related sturctures, see: Tabatabaee et al. (2009); Ranjbar et al. (2002); Moghimi et al. (2005).[Chemical Structure ID: scheme1]
Experimental
Crystal data
(C5H8N3)2[Zn(C7H3NO4)2]·H2O
Mr = 633.9
Monoclinic,
a = 8.2940 (3) ?
b = 13.2368 (4) ?
c = 23.8063 (7) ?
β = 104.995 (3)°
Cu Kα radiation
μ = 1.99 mm-1
0.26 × 0.19 × 0.10 mm
Data collection
Oxford Diffraction Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009) Tmin = 0.142, Tmax = 1
66673 measured reflections
4502 independent reflections
4175 reflections with I & 3σ(I)
Rint = 0.031
Refinement
R[F2 & 2σ(F2)] = 0.024
wR(F2) = 0.077
4502 reflections
415 parameters
12 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρmax = 0.20 e ?-3
Δρmin = -0.32 e ?-3
Data collection: CrysAlis PRO (Oxford Diffraction, 2009); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: JANA2006 (Pet?í?ek et al., 2007); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: JANA2006.
Supplementary Material
Crystal structure: contains datablocks global, I. DOI: 10./hb5879sup1.cif
Structure factors: contains datablocks I. DOI: 10./hb5879Isup2.hkl
Additional supplementary materials:
crystall 3D checkCIF report
fnu1Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB5879).
This research was supported by the Islamic Azad University, Yazd Branch (grant title: Synthesis and characterization of new complexes of zinc, nickel and cadmium with polynitro-gen-containing ligands) and the project Praemium Academiae of the Academy of Sciences of the Czech Republic.
supplementary crystallographic
information
Experimental
An aqueous solution of ZnSO4.7H2O, (0.288 g, 1 mmol) in water (10 ml) was
added to a stirring solution of (20 ml)pyridine-2,6-dicarboxylic acid (0.167 g, 1 mmol) and 2,6-diaminopyridine (0.11 g, 1 mmol). The reaction mixture was
stirred at 298 K for 3 h. Colorless blocks of (I) were
obtained after few days at 277 K.
Refinement
All hydrogen atoms were discernible in difference Fourier maps and could be
refined to reasonable geometry. According to common practice H atoms attached
to carbon atoms were kept in ideal positions with C–H distance 0.96 ?
during the refinement. The position of hydrogen atoms of N atoms were refined
with a restrictionon the N—H bond length 0.87 ? with σ of 0.02. The O–H
distances were restrained to 0.84 ? with σ of 0.02. All H atoms were
refined as riding with thermal displacement coefficients Uiso(H) set
to 1.5Ueq(O) for the water molecule and to to 1.2Ueq(C,N) for the CH–,
NH– and NH2-groups.
Crystal data
Data collection
Refinement
Special details
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?2)
Atomic displacement parameters (?2)
Geometric parameters (?, °)
Hydrogen-bond geometry (?, °)
Symmetry codes: (i) -x+1, -y, -z+1; (ii) -x+2, y+1/2, -z+3/2; (iii) -x+1, y+1/2, -z+3/2; (iv) -x+1, y-1/2, -z+3/2; (v) -x+1, -y+1, -z+1; (vi) x, -y+3/2, z+1/2; (vii) -x+2, -y+1, -z+1; (viii) x-1, y+1, z.
References
Brandenburg, K. & Putz, H. (2005). DIAMOND Crystal Impact GbR, Bonn, Germany.
Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst.36, 1103.
Moghimi, A., Ranjbar, M., Aghabozorg, H., Jalali, F., Shamsipur, M. & Chadha, K. K. (2002a). J. Chem. Res. pp. 477–479.
Moghimi, A., Ranjbar, M., Aghabozorg, H., Jalali, F., Shamsipur, M. & Chadha, K. K. (2002b). Can. J. Chem.80, .
Moghimi, A., Sharif, M. A., Shokrollahic, A., Shamsipurc, M. & Aghabozorg, H. (2005). Z. Anorg. Allg. Chem.631, 902–908.
Oxford Diffraction (2009). CrysAlis PRO Oxford Diffraction Ltd, Oxfordshire, England.
Pet?í?ek, V., Du?ek, M. & Palatinus, L. (2007). JANA2006 Institute of Physics, Praha, Czech Republic.
Ranjbar, M., Moghimi, A., Aghabozorg, H. & Yap, G. P. A. (2002). Anal. Sci. (Jpn), 18, 219–220.
Tabatabaee, M., Aghabozorg, H., Attar Gharamaleki, J. & Sharif, M. A. (2009). Acta Cryst. E65, m473–m474.
[Figure ID: Fap1]
A view of (I), with displacement ellipsoids drawn at the 50% probability level.
[Figure ID: Fap2]
fragment of crystal packing. The strongest N—H···O and O—H···O interactions(with H···A distance up to 2.1 ?) interconnect all molecules of the structureinto three-dimensional network.
[Figure ID: Fap3]
Representation π-π stacking between aromatic rings.
[TableWrap ID: d1e229]
(C5H8N3)2[Zn(C7H3NO4)2]·H2O
F(000) = 1304
Mr = 633.9
Dx = 1.667 Mg m-3
Monoclinic, P21/c
Cu Kα radiation, λ = 1.5418 ?
Hall symbol:
Cell parameters from 46751 reflections
a = 8.2940 (3) ?
θ = 3.3–67.0°
b = 13.2368 (4) ?
u = 1.99 mm-1
c = 23.8063 (7) ?
β = 104.995 (3)°
Block, colourless
0.26 × 0.19 × 0.10 mm
[TableWrap ID: d1e376]
Oxford Diffraction Xcalibur diffractometer with an Atlas
(Gemini ultra Cu) detector
4502 independent reflections
Radiation source: Enhance Ultra (Cu) X-ray Source
4175 reflections with I & 3σ(I)
Rint = 0.031
Detector resolution: 10.3784 pixels mm-1
θmax = 67.1°, θmin = 3.8°
Rotation method data acquisition using ω scans
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009)
k = -15→15
Tmin = 0.142, Tmax = 1
l = -28→28
66673 measured reflections
[TableWrap ID: d1e497]
Refinement on F2
60 constraints
R[F2 & 2σ(F2)] = 0.024
H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.077
Weighting scheme based on measured s.u.'s
w = 1/[σ2(I) + 0.0016I2]
(Δ/σ)max = 0.002
4502 reflections
Δρmax = 0.20 e ?-3
415 parameters
Δρmin = -0.32 e ?-3
12 restraints
[TableWrap ID: d1e620]
Experimental. CrysAlisPro, Oxford Diffraction
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Refinement. The refinement was carried out against all reflections. The conventional
R-factor is always based on F. The goodness of fit as well as
the weighted R-factor are based on F and F2 for
refinement carried out on F and F2, respectively. The
threshold expression is used only for calculating R-factors etc.
and it is not relevant to the choice of reflections for refinement.The program used for refinement, Jana2006, uses the weighting scheme based on
the experimental expectations, see _refine_ls_weighting_details, that does not
force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.
[TableWrap ID: d1e689]
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0.85536 (12)
0.30784 (7)
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0.38497 (4)
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0.27022 (7)
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0.38883 (7)
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0.49822 (12)
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0.41879 (4)
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0.35720 (4)
0.0266 (3)
0.96377 (11)
0.19455 (7)
0.55438 (4)
0.0182 (3)
1.05526 (12)
0.05147 (7)
0.60233 (4)
0.0213 (3)
0.73813 (13)
0.40157 (8)
0.50291 (5)
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0.71778 (13)
0.10107 (8)
0.48158 (4)
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0.60578 (8)
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0.74142 (5)
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0.80163 (8)
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[TableWrap ID: d1e1535]
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[TableWrap ID: d1e2311]
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0.878 (15)
0.872 (15)
1.3920 (17)
1.3581 (16)
1.3536 (18)
0.884 (14)
1.3429 (18)
0.866 (15)
1.3934 (17)
0.850 (14)
1.3437 (17)
0.840 (18)
0.866 (19)
O1—Zn1—O3
153.16 (4)
O1—C6—O2
126.67 (13)
O1—Zn1—O5
O1—C6—C1
115.43 (12)
O1—Zn1—O7
O2—C6—C1
117.90 (11)
O1—Zn1—N1
O3—C7—O4
127.03 (12)
O1—Zn1—N2
107.41 (4)
O3—C7—C5
115.34 (11)
O3—Zn1—O5
O4—C7—C5
117.62 (11)
O3—Zn1—O7
N2—C8—C9
121.25 (11)
O3—Zn1—N1
N2—C8—C13
114.18 (11)
O3—Zn1—N2
C9—C8—C13
124.49 (10)
O5—Zn1—O7
152.52 (3)
C8—C9—C10
118.50 (11)
O5—Zn1—N1
102.81 (4)
C8—C9—H9
O5—Zn1—N2
C10—C9—H9
O7—Zn1—N1
104.67 (3)
C9—C10—C11
119.81 (12)
O7—Zn1—N2
C9—C10—H10
N1—Zn1—N2
175.74 (5)
C11—C10—H10
Zn1—O1—C6
114.92 (9)
C10—C11—C12
118.43 (11)
Zn1—O3—C7
114.97 (9)
C10—C11—H11
Zn1—O5—C13
111.69 (7)
C12—C11—H11
Zn1—O7—C14
112.33 (7)
N2—C12—C11
121.11 (10)
Zn1—N1—C1
119.10 (9)
N2—C12—C14
113.48 (11)
Zn1—N1—C5
119.51 (9)
C11—C12—C14
125.41 (10)
C1—N1—C5
121.36 (11)
O5—C13—O6
127.57 (11)
Zn1—N2—C8
119.46 (8)
O5—C13—C8
116.49 (10)
Zn1—N2—C12
119.26 (8)
O6—C13—C8
115.91 (11)
C8—N2—C12
120.83 (11)
O7—C14—O8
126.50 (11)
C15—N3—C19
123.53 (10)
O7—C14—C12
116.50 (10)
C15—N3—H3n
119.1 (11)
O8—C14—C12
116.99 (11)
C19—N3—H3n
117.4 (11)
N3—C15—N4
117.86 (11)
C15—N4—H4n
118.0 (10)
N3—C15—C16
118.72 (12)
C15—N4—H4m
121.9 (12)
N4—C15—C16
123.41 (13)
H4n—N4—H4m
120.0 (16)
C15—C16—C17
118.47 (13)
C19—N5—H5n
113.8 (11)
C15—C16—H16
C19—N5—H5m
118.9 (12)
C17—C16—H16
H5n—N5—H5m
121.5 (15)
C16—C17—C18
121.93 (12)
C20—N6—C24
124.03 (10)
C16—C17—H17
C20—N6—H6n
116.7 (10)
C18—C17—H17
C24—N6—H6n
119.3 (10)
C17—C18—C19
119.09 (12)
C20—N7—H7n
119.2 (11)
C17—C18—H18
C20—N7—H7m
119.1 (12)
C19—C18—H18
H7n—N7—H7m
121.5 (16)
N3—C19—N5
117.91 (10)
C24—N8—H8n
119.2 (10)
N3—C19—C18
118.26 (12)
C24—N8—H8m
116.3 (11)
N5—C19—C18
123.81 (12)
H8n—N8—H8m
122.5 (16)
N6—C20—N7
116.75 (11)
N1—C1—C2
120.95 (12)
N6—C20—C21
118.49 (12)
N1—C1—C6
113.37 (11)
N7—C20—C21
124.76 (12)
C2—C1—C6
125.67 (12)
C20—C21—C22
118.59 (12)
C1—C2—C3
118.25 (13)
C20—C21—H21
C1—C2—H2
C22—C21—H21
C3—C2—H2
C21—C22—C23
121.98 (12)
C2—C3—C4
120.10 (12)
C21—C22—H22
C2—C3—H3
C23—C22—H22
C4—C3—H3
C22—C23—C24
118.24 (13)
C3—C4—C5
118.32 (13)
C22—C23—H23
C3—C4—H4
C24—C23—H23
C5—C4—H4
N6—C24—N8
116.41 (11)
N1—C5—C4
121.00 (12)
N6—C24—C23
118.68 (12)
N1—C5—C7
113.41 (11)
N8—C24—C23
124.90 (13)
C4—C5—C7
125.55 (12)
H9o—O9—H9p
104.4 (19)
O3—Zn1—O1—C6
-6.33 (14)
Zn1—N1—C1—C2
178.80 (9)
O5—Zn1—O1—C6
Zn1—N1—C1—C6
-2.24 (14)
O7—Zn1—O1—C6
-109.82 (9)
C5—N1—C1—C2
N1—Zn1—O1—C6
C5—N1—C1—C6
179.83 (11)
N2—Zn1—O1—C6
172.42 (9)
Zn1—N1—C5—C4
-178.36 (9)
O1—Zn1—O3—C7
-4.88 (14)
Zn1—N1—C5—C7
-0.20 (14)
O5—Zn1—O3—C7
-106.37 (9)
C1—N1—C5—C4
-0.43 (19)
O7—Zn1—O3—C7
100.44 (9)
C1—N1—C5—C7
177.72 (11)
N1—Zn1—O3—C7
Zn1—N2—C8—C9
-172.85 (10)
N2—Zn1—O3—C7
176.33 (9)
Zn1—N2—C8—C13
O1—Zn1—O5—C13
C12—N2—C8—C9
-0.59 (19)
O3—Zn1—O5—C13
-107.90 (9)
C12—N2—C8—C13
176.32 (11)
O7—Zn1—O5—C13
-5.62 (13)
Zn1—N2—C12—C11
170.43 (10)
N1—Zn1—O5—C13
174.47 (9)
Zn1—N2—C12—C14
-9.58 (14)
N2—Zn1—O5—C13
C8—N2—C12—C11
-1.85 (19)
O1—Zn1—O7—C14
-119.53 (9)
C8—N2—C12—C14
178.14 (11)
O3—Zn1—O7—C14
N1—C1—C2—C3
-0.37 (19)
O5—Zn1—O7—C14
-17.54 (13)
C6—C1—C2—C3
-179.19 (12)
N1—Zn1—O7—C14
162.37 (9)
N1—C1—C6—O1
-3.56 (16)
N2—Zn1—O7—C14
-13.33 (8)
N1—C1—C6—O2
176.76 (11)
O1—Zn1—N1—C1
C2—C1—C6—O1
175.34 (12)
O1—Zn1—N1—C5
-177.61 (10)
C2—C1—C6—O2
-4.34 (19)
O3—Zn1—N1—C1
-175.54 (10)
C1—C2—C3—C4
-0.54 (19)
O3—Zn1—N1—C5
C2—C3—C4—C5
O5—Zn1—N1—C1
-81.39 (10)
C3—C4—C5—N1
-0.48 (19)
O5—Zn1—N1—C5
96.58 (10)
C3—C4—C5—C7
-178.40 (12)
O7—Zn1—N1—C1
98.66 (10)
N1—C5—C7—O3
-4.10 (16)
O7—Zn1—N1—C5
-83.38 (10)
N1—C5—C7—O4
177.08 (11)
O1—Zn1—N2—C8
-82.06 (10)
C4—C5—C7—O3
173.95 (12)
O1—Zn1—N2—C12
105.56 (10)
C4—C5—C7—O4
-4.86 (19)
O3—Zn1—N2—C8
97.37 (10)
N2—C8—C9—C10
O3—Zn1—N2—C12
-75.02 (10)
C13—C8—C9—C10
-174.06 (12)
O5—Zn1—N2—C8
N2—C8—C13—O5
-13.36 (17)
O5—Zn1—N2—C12
-169.93 (10)
N2—C8—C13—O6
168.57 (12)
O7—Zn1—N2—C8
-175.54 (10)
C9—C8—C13—O5
163.43 (13)
O7—Zn1—N2—C12
C9—C8—C13—O6
-14.64 (19)
Zn1—O1—C6—O2
-173.25 (11)
C8—C9—C10—C11
Zn1—O1—C6—C1
C9—C10—C11—C12
Zn1—O3—C7—O4
-175.28 (11)
C10—C11—C12—N2
Zn1—O3—C7—C5
C10—C11—C12—C14
-177.76 (12)
Zn1—O5—C13—O6
-167.46 (12)
N2—C12—C14—O7
-3.18 (17)
Zn1—O5—C13—C8
14.74 (14)
N2—C12—C14—O8
177.85 (11)
Zn1—O7—C14—O8
-168.70 (11)
C11—C12—C14—O7
176.81 (13)
Zn1—O7—C14—C12
12.44 (14)
C11—C12—C14—O8
[TableWrap ID: d1e3680]
D—H···A
D—H···A
C10—H10···O3i
3.1769 (16)
C18—H18···O4
3.3556 (16)
C22—H22···O3ii
3.3789 (17)
N3—H3n···O8ii
0.854 (13)
1.948 (13)
2.7845 (13)
166.0 (16)
N4—H4n···O4iii
0.845 (17)
2.096 (17)
2.9287 (16)
168.4 (14)
N4—H4m···O7ii
0.838 (14)
2.357 (14)
3.1874 (14)
171.0 (17)
N5—H5n···O4
0.878 (15)
2.206 (14)
3.0600 (14)
164.2 (15)
N5—H5m···O9iv
0.872 (15)
2.066 (15)
2.9203 (15)
166.3 (17)
N6—H6n···O6v
0.884 (14)
1.763 (14)
2.6381 (13)
169.9 (15)
N7—H7n···O2vi
0.866 (15)
2.032 (15)
2.8818 (15)
166.8 (17)
N8—H8n···O2vii
0.840 (18)
2.085 (18)
2.9206 (17)
172.4 (17)
O9—H9o···O1v
2.8936 (14)
O9—H9p···O8viii
0.866 (19)
1.928 (19)
2.7462 (14)
157.1 (18)
Article Categories:Metal-Organic Papers
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