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The crystal structures of poly[bis­(4-methyl­anilinium) [tetra-μ3-oxido-hexa-μ2-oxido-hexaoxidopenta­molybdenum(VI)]], {(C7H10N)2[Mo5O16]}n, (I), and poly[bis­(4-iodo­anilinium) [tetra-μ3-oxido-hexa-μ2-oxido-hexaoxidopenta­molybdenum(VI)]], {(C6H7IN)2[Mo5O16]}n, (II), were determined from laboratory X-ray powder diffraction data using the direct-space parallel-tempering approach and refined by total energy minimization in the solid state. Both compounds adopt layered structures, in which layers of the inorganic {[Mo5O16]2−}n polyanion alternate with layers of the organo­ammonium cations parallel to the (100) plane. The asymmetric units contain three Mo atoms (one situated on a twofold axis, Wyckoff position 4e), eight O atoms and one organic cation. Despite the fact that the structure determinations are based on powder diffraction data, due to the total energy minimization approach applied the Mo—O bond lengths can formally be assigned to one of the three groups, reflecting different types of O-atom placement within the polyanion. The cations form relatively strong N—H...O hydrogen bonds, anchoring one end of the organic mol­ecules to both terminal and shared O atoms. The inter­actions involving the opposite end of the benzene rings are much weaker and include C—H...O and C—H...π bonds in (I) and an I...O halogen bond in (II). Mutual rotation of the benzene rings in both structures leads to the formation of a C—H...H—C di­hydrogen bond, with H-atom separations of 1.95 Å in (I) and 2.12 Å in (II). Differential scanning calorimetry measurements show that the inter­actions between the inorganic and organic layers are stronger in (I) than in (II).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010827011302845X/lg3125sup1.cif
Contains datablocks general, I, II

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010827011302845X/lg3125Isup2.rtv
Contains datablock I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010827011302845X/lg3125IIsup3.rtv
Contains datablocks I, II

CCDC references: 966760; 966761

Computing details top

Data collection: X'Pert Data Collector (PANalytical, 2009) for (I); X-POW (Stoe & Cie, 1992) for (II). For both compounds, program(s) used to solve structure: FOX (Favre-Nicolin & Černý, 2002). Program(s) used to refine structure: VASP (Kresse & Hafner, 1993; Kresse & Furthmüller, 1996a,b) and JANA2006 (Petříček et al., 2006) for (I); VASP (Kresse & Hafner, 1993; Kresse & Furthmüller 1996a,b) and JANA2006 (Petříček et al., 2006) for (II). For both compounds, molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: PLATON (Spek, 2009).

(I) Poly[bis(4-methylanilinium) [tetra-µ3-oxido-hexa-µ2-oxido-hexaoxidopentamolybdenum(VI)]] top
Crystal data top
(C7H10N)2[Mo5O16]V = 2332.43 (11) Å3
Mr = 952Z = 4
Monoclinic, C2/cF(000) = 1824
Hall symbol: -C 2ycDx = 2.710 Mg m3
a = 30.2701 (8) ÅCu Kα radiation, λ = 1.5418 Å
b = 5.6712 (2) ÅT = 293 K
c = 14.2997 (3) Åwhite
β = 108.167 (2)°
Data collection top
PANalytical X'Pert Pro MPD
diffractometer
Scan method: continuous
Radiation source: sealed X-ray tube2θmin = 10.02°, 2θmax = 80°, 2θstep = 0.02°
Data collection mode: reflection
Refinement top
Rp = 0.0810 restraints
Rwp = 0.102109 constraints
Rexp = 0.031H-atom parameters constrained
R(F) = 0.036Weighting scheme based on measured s.u.'s
3801 data points(Δ/σ)max = 0.013
Excluded region(s): from 4 to 10.000Background function: 15 Legendre polynomials
Profile function: pseudo-VoigtPreferred orientation correction: March & Dollase (Dollase, 1986)
22 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mo10.069940.780680.42080.019 (4)*
Mo201.128430.250.021 (6)*
Mo30.037811.325130.581350.017 (4)*
O10.044791.098070.508260.017 (6)*
O20.062991.030910.32530.017 (6)*
O30.119110.849680.517050.017 (6)*
O40.088130.556520.363220.017 (6)*
O50.003740.818230.345320.017 (6)*
O60.017511.316760.173610.017 (6)*
O70.092771.359860.664440.017 (6)*
O80.035670.596970.495370.017 (6)*
N10.121520.185750.222810.033 (13)*
C10.263070.145320.393840.033 (13)*
C20.245660.344380.337740.033 (13)*
C30.199280.357950.281140.033 (13)*
C40.17010.170990.281340.033 (13)*
C50.186310.029990.336010.033 (13)*
C60.232730.041190.391030.033 (13)*
C70.312590.12950.456620.033 (13)*
H20.268630.491350.337940.0399*
H30.185770.513140.237490.0399*
H50.162950.175120.335820.0399*
H60.245960.19960.432510.0399*
H7A0.327370.042320.449050.0399*
H7B0.333880.267140.439240.0399*
H7C0.315180.149450.534120.0399*
H1A0.100340.10580.258950.0399*
H1B0.110940.36080.210920.0399*
H1C0.116120.111910.154130.0399*
Geometric parameters (Å, º) top
Mo1—O12.4449N1—C41.45
Mo1—O21.9349N1—H1A1.0442
Mo1—O31.7278N1—H1B1.0407
Mo1—O41.697N1—H1C1.0327
Mo1—O52.1641C1—C21.39
Mo1—O81.9971C1—C61.3931
Mo2—O21.9546C1—C71.4906
Mo2—O2i1.9546C2—C31.3869
Mo2—O52.2498C2—H21.0849
Mo2—O5i2.2498C3—C41.3806
Mo2—O61.7251C3—H31.0827
Mo2—O6i1.7251C4—C51.3827
Mo3—O11.7126C5—C61.3813
Mo3—O5ii1.8704C5—H51.0845
Mo3—O6iii2.5977C6—H61.0822
Mo3—O71.7279C7—H7A1.0916
Mo3—O8iv1.9603C7—H7B1.0892
Mo3—O8ii2.1965C7—H7C1.0922
Mo2—Mo1—Mo3ii72.62Mo1ii—Mo3—O5ii37.98
Mo2—Mo1—O173.22Mo1ii—Mo3—O7139.68
Mo2—Mo1—O231.19Mo1ii—Mo3—O8iv107.29
Mo2—Mo1—O3129.96Mo1ii—Mo3—O8ii35.87
Mo2—Mo1—O4108.4Mo3v—Mo3—O1102.04
Mo2—Mo1—O541.93Mo3v—Mo3—O5ii105.63
Mo2—Mo1—O8112.51Mo3v—Mo3—O7135.37
Mo3ii—Mo1—O171.02Mo3v—Mo3—O8iv38.6
Mo3ii—Mo1—O2103.69Mo3v—Mo3—O8ii33.84
Mo3ii—Mo1—O3130.59O1—Mo3—O5ii102.11
Mo3ii—Mo1—O4109.14O1—Mo3—O7103.29
Mo3ii—Mo1—O532.13O1—Mo3—O8iv101.23
Mo3ii—Mo1—O840.12O1—Mo3—O8ii98.33
O1—Mo1—O280.7O5ii—Mo3—O7104.18
O1—Mo1—O375.76O5ii—Mo3—O8iv141.01
O1—Mo1—O4178.36O5ii—Mo3—O8ii73.62
O1—Mo1—O575.28O7—Mo3—O8iv100.26
O1—Mo1—O879.31O7—Mo3—O8ii158.2
O2—Mo1—O3105.86O8iv—Mo3—O8ii72.44
O2—Mo1—O4100.8Mo1—O1—Mo3169.46
O2—Mo1—O572.99Mo1—O2—Mo2117.97
O2—Mo1—O8143.05Mo1—O5—Mo298.07
O3—Mo1—O4103.12Mo1—O5—Mo3ii109.89
O3—Mo1—O5150.79Mo2—O5—Mo3ii145.11
O3—Mo1—O898.9Mo1—O8—Mo3vi145.49
O4—Mo1—O5105.76Mo1—O8—Mo3ii104.01
O4—Mo1—O899.75Mo3vi—O8—Mo3ii107.56
O5—Mo1—O872.03C4—N1—H1A110.97
Mo1—Mo2—Mo1i107.46C4—N1—H1B110.76
Mo1—Mo2—O230.84C4—N1—H1C110.91
Mo1—Mo2—O2i121.59H1A—N1—H1B106.85
Mo1—Mo2—O540H1A—N1—H1C110.8
Mo1—Mo2—O5i80.84H1B—N1—H1C106.38
Mo1—Mo2—O6125.44C2—C1—C6118.17
Mo1—Mo2—O6i98.78C2—C1—C7121.71
Mo1i—Mo2—O2121.59C6—C1—C7120.12
Mo1i—Mo2—O2i30.84C1—C2—C3120.97
Mo1i—Mo2—O580.84C1—C2—H2119.68
Mo1i—Mo2—O5i40C3—C2—H2119.36
Mo1i—Mo2—O698.78C2—C3—C4119.21
Mo1i—Mo2—O6i125.44C2—C3—H3120.88
O2—Mo2—O2i147.13C4—C3—H3119.91
O2—Mo2—O570.71N1—C4—C3119.26
O2—Mo2—O5i83.56N1—C4—C5119.42
O2—Mo2—O694.85C3—C4—C5121.32
O2—Mo2—O6i105.42C4—C5—C6118.59
O2i—Mo2—O583.56C4—C5—H5120.53
O2i—Mo2—O5i70.71C6—C5—H5120.88
O2i—Mo2—O6105.42C1—C6—C5121.73
O2i—Mo2—O6i94.85C1—C6—H6119.11
O5—Mo2—O5i77.13C5—C6—H6119.16
O5—Mo2—O6162.02C1—C7—H7A111.12
O5—Mo2—O6i90.98C1—C7—H7B112.02
O5i—Mo2—O690.98C1—C7—H7C110.21
O5i—Mo2—O6i162.02H7A—C7—H7B109.1
O6—Mo2—O6i103.49H7A—C7—H7C106.92
Mo1ii—Mo3—Mo3v69.1H7B—C7—H7C107.27
Mo1ii—Mo3—O199.61
O1—Mo1—O2—Mo272.88O6—Mo2—O2—Mo1173.36
O3—Mo1—O2—Mo2145.09O2i—Mo2—O2—Mo144.83
O4—Mo1—O2—Mo2107.80O5i—Mo2—O2—Mo182.92
O5—Mo1—O2—Mo24.46O6i—Mo2—O2—Mo181.20
O8—Mo1—O2—Mo214.91O2—Mo2—O5—Mo13.46
O1—Mo1—O5—Mo281.14O2—Mo2—O5—Mo3ii146.98
O1—Mo1—O5—Mo3ii77.66O2i—Mo2—O5—Mo1162.69
O2—Mo1—O5—Mo23.45O5i—Mo2—O5—Mo191.06
O2—Mo1—O5—Mo3ii162.25O6i—Mo2—O5—Mo1102.55
O3—Mo1—O5—Mo288.74O1—Mo3—O8iv—Mo1iv60.03
O3—Mo1—O5—Mo3ii70.05O7—Mo3—O8iv—Mo1iv45.88
O4—Mo1—O5—Mo2100.18O1—Mo3—O5ii—Mo1ii90.14
O4—Mo1—O5—Mo3ii101.02O7—Mo3—O5ii—Mo1ii162.60
O8—Mo1—O5—Mo2164.45O1—Mo3—O8ii—Mo1ii94.90
O8—Mo1—O5—Mo3ii5.65O7—Mo3—O8ii—Mo1ii92.64
O1—Mo1—O8—Mo3vi131.06C6—C1—C2—C30.53
O1—Mo1—O8—Mo3ii73.17C7—C1—C2—C3178.79
O2—Mo1—O8—Mo3vi170.58C2—C1—C6—C51.28
O2—Mo1—O8—Mo3ii14.81C7—C1—C6—C5178.05
O3—Mo1—O8—Mo3vi57.50C1—C2—C3—C40.41
O3—Mo1—O8—Mo3ii146.74C2—C3—C4—N1179.51
O4—Mo1—O8—Mo3vi47.57C2—C3—C4—C50.65
O4—Mo1—O8—Mo3ii108.19N1—C4—C5—C6179.77
O5—Mo1—O8—Mo3vi151.10C3—C4—C5—C60.07
O5—Mo1—O8—Mo3ii4.66C4—C5—C6—C11.06
O5—Mo2—O2—Mo14.34
Symmetry codes: (i) x, y, z+1/2; (ii) x, y+2, z+1; (iii) x, y+3, z+1/2; (iv) x, y+1, z; (v) x, y+3, z+1; (vi) x, y1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C7—H7A···O3vii1.092.333.364158.2
N1—H1A···O2vi1.041.742.771168.4
N1—H1B···O7viii1.041.742.764167.3
N1—H1C···O3ix1.032.002.927147.7
Symmetry codes: (vi) x, y1, z; (vii) x+1/2, y+1/2, z+1; (viii) x, y+2, z1/2; (ix) x, y+1, z1/2.
(II) Poly[bis(4-iodoanilinium) [tetra-µ3-oxido-hexa-µ2-oxido-hexaoxidopentamolybdenum(VI)]] top
Crystal data top
(C6H7IN)2[Mo5O16]V = 2518.3 (3) Å3
Mr = 1175.8Z = 4
Monoclinic, C2/cF(000) = 2176
Hall symbol: -C 2ycDx = 3.100 Mg m3
a = 32.284 (2) ÅCo Kα1 radiation, λ = 1.78992 Å
b = 5.6274 (3) ŵ = 60.58 mm1
c = 14.3066 (8) ÅT = 293 K
β = 104.329 (5)°white
Data collection top
Stoe Stadi-P
diffractometer
Scan method: step
Data collection mode: transmission2θmin = 5°, 2θmax = 79.98°, 2θstep = 0.02°
Refinement top
Rp = 0.0520 restraints
Rwp = 0.06898 constraints
Rexp = 0.051H-atom parameters constrained
R(F) = 0.048Weighting scheme based on measured s.u.'s
3750 data points(Δ/σ)max = 0.003
Profile function: pseudo-VoigtBackground function: 15 Legendre polynomials
21 parametersPreferred orientation correction: March & Dollase (Dollase, 1986)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mo10.034760.828370.422650.016 (4)*
Mo20.064390.71580.411120.016 (4)*
Mo301.365830.250.016 (4)*
O10.015991.176380.329250.023 (14)*
O20.003620.677190.345430.023 (14)*
O30.085140.871210.348310.023 (14)*
O40.032541.099350.510390.023 (14)*
O50.041960.600090.496510.023 (14)*
O60.05790.462160.316790.023 (14)*
O70.080740.941380.35020.023 (14)*
O80.109940.651020.500010.023 (14)*
I10.298780.626110.431140.068 (8)*
N10.113040.327090.208840.05 (3)*
C10.237360.520320.35870.05 (3)*
C20.213270.672010.289880.05 (3)*
C30.172570.605870.239640.05 (3)*
C40.156090.391590.260820.05 (3)*
C50.179560.239950.329720.05 (3)*
C60.22090.302990.377650.05 (3)*
H20.226170.840830.274540.0641*
H30.153790.719670.183930.0641*
H50.166080.072870.345810.0641*
H60.239980.180530.428950.0641*
H1A0.107990.144870.202790.0641*
H1B0.106530.390930.139180.0641*
H1C0.090820.392790.245040.0641*
Geometric parameters (Å, º) top
Mo1—O12.5276Mo3—O6v1.9537
Mo1—O21.8721I1—C12.084
Mo1—O31.7258N1—C41.4508
Mo1—O41.9651N1—H1A1.0385
Mo1—O4i2.1849N1—H1B1.0309
Mo1—O51.7154N1—H1C1.0504
Mo2—O22.1748C1—C21.387
Mo2—O4i1.9929C1—C61.3867
Mo2—O5ii2.4299C2—C31.3835
Mo2—O61.9397C2—H21.0814
Mo2—O71.6963C3—C41.3816
Mo2—O81.7283C3—H31.0834
Mo3—O11.7258C4—C51.38
Mo3—O1iii1.7258C5—C61.3872
Mo3—O2iv2.242C5—H51.0844
Mo3—O2v2.242C6—H61.0813
Mo3—O6iv1.9537
Mo1i—Mo1—Mo269.19Mo2iv—Mo3—O6iv30.86
Mo1i—Mo1—O172.14Mo2iv—Mo3—O6v122.07
Mo1i—Mo1—O2106.4Mo2v—Mo3—O1125.57
Mo1i—Mo1—O3134.6Mo2v—Mo3—O1iii98.47
Mo1i—Mo1—O438.51Mo2v—Mo3—O2iv80.91
Mo1i—Mo1—O4i34.06Mo2v—Mo3—O2v40.16
Mo1i—Mo1—O5101.29Mo2v—Mo3—O6iv122.07
Mo2—Mo1—O176.14Mo2v—Mo3—O6v30.86
Mo2—Mo1—O238.35O1—Mo3—O1iii103.69
Mo2—Mo1—O3140.56O1—Mo3—O2iv90.78
Mo2—Mo1—O4107.32O1—Mo3—O2v162.18
Mo2—Mo1—O4i35.68O1—Mo3—O6iv104.81
Mo2—Mo1—O599.65O1—Mo3—O6v95
O1—Mo1—O278.82O1iii—Mo3—O2iv162.18
O1—Mo1—O383.03O1iii—Mo3—O2v90.78
O1—Mo1—O476.16O1iii—Mo3—O6iv95
O1—Mo1—O4i75.23O1iii—Mo3—O6v104.81
O1—Mo1—O5173.06O2iv—Mo3—O2v77.2
O2—Mo1—O3105.17O2iv—Mo3—O6iv70.92
O2—Mo1—O4142.15O2iv—Mo3—O6v83.87
O2—Mo1—O4i73.88O2v—Mo3—O6iv83.87
O2—Mo1—O5101.4O2v—Mo3—O6v70.92
O3—Mo1—O499.5O6iv—Mo3—O6v147.78
O3—Mo1—O4i158.04Mo1—O1—Mo3167.37
O3—Mo1—O5103.5Mo1—O2—Mo2109.38
O4—Mo1—O4i72.56Mo1—O2—Mo3vi146.21
O4—Mo1—O5100.18Mo2—O2—Mo3vi98.16
O4i—Mo1—O598.1Mo1—O4—Mo1i107.44
Mo1—Mo2—Mo3vi72.69Mo1—O4—Mo2i145.35
Mo1—Mo2—O232.28Mo1i—O4—Mo2i104.57
Mo1—Mo2—O4i39.75Mo1—O5—Mo2ii170.73
Mo1—Mo2—O5ii71.98Mo2—O6—Mo3vi118.03
Mo1—Mo2—O6103.68N1vii—I1—C1122.39
Mo1—Mo2—O7108.08I1viii—N1—C467.65
Mo1—Mo2—O8131.42I1viii—N1—H1A78.29
Mo3vi—Mo2—O241.67I1viii—N1—H1B67.49
Mo3vi—Mo2—O4i112.15I1viii—N1—H1C175.67
Mo3vi—Mo2—O5ii74.06C4—N1—H1A113.61
Mo3vi—Mo2—O631.11C4—N1—H1B110.4
Mo3vi—Mo2—O7107.85C4—N1—H1C110.1
Mo3vi—Mo2—O8130.9H1A—N1—H1B105.86
O2—Mo2—O4i71.89H1A—N1—H1C106.04
O2—Mo2—O5ii75.94H1B—N1—H1C110.69
O2—Mo2—O672.67I1—C1—C2118.33
O2—Mo2—O7105.19I1—C1—C6121.21
O2—Mo2—O8151.77C2—C1—C6120.46
O4i—Mo2—O5ii79.09C1—C2—C3119.79
O4i—Mo2—O6142.57C1—C2—H2120.55
O4i—Mo2—O799.7C3—C2—H2119.66
O4i—Mo2—O899.16C2—C3—C4119.25
O5ii—Mo2—O681.06C2—C3—H3120.65
O5ii—Mo2—O7178.05C4—C3—H3120.1
O5ii—Mo2—O876.07N1—C4—C3118.55
O6—Mo2—O7100.78N1—C4—C5119.9
O6—Mo2—O8106.41C3—C4—C5121.55
O7—Mo2—O8102.69C4—C5—C6119.08
Mo2iv—Mo3—Mo2v107.68C4—C5—H5120.63
Mo2iv—Mo3—O198.47C6—C5—H5120.29
Mo2iv—Mo3—O1iii125.57C1—C6—C5119.82
Mo2iv—Mo3—O2iv40.16C1—C6—H6120.88
Mo2iv—Mo3—O2v80.91C5—C6—H6119.29
O1—Mo1—O2—Mo281.73O6—Mo2—O2—Mo3vi3.16
O1—Mo1—O2—Mo3vi135.51O7—Mo2—O2—Mo199.93
O3—Mo1—O2—Mo2161.26O7—Mo2—O2—Mo3vi99.95
O3—Mo1—O2—Mo3vi55.98O8—Mo2—O2—Mo170.73
O4—Mo1—O2—Mo232.39O8—Mo2—O2—Mo3vi89.39
O4—Mo1—O2—Mo3vi175.15O5ii—Mo2—O2—Mo178.42
O5—Mo1—O2—Mo291.20O4i—Mo2—O2—Mo14.49
O5—Mo1—O2—Mo3vi51.56O2—Mo2—O6—Mo3vi4.06
O4i—Mo1—O2—Mo24.05O7—Mo2—O6—Mo3vi106.77
O1—Mo1—O4—Mo1i78.59O8—Mo2—O6—Mo3vi146.43
O1—Mo1—O4—Mo2i124.77O2—Mo2—O4i—Mo13.75
O2—Mo1—O4—Mo1i28.55O2—Mo2—O4i—Mo1i153.25
O2—Mo1—O4—Mo2i174.80O6—Mo2—O4i—Mo115.69
O3—Mo1—O4—Mo1i158.92O6—Mo2—O4i—Mo1i172.69
O3—Mo1—O4—Mo2i44.43O7—Mo2—O4i—Mo1106.68
O5—Mo1—O4—Mo1i95.38O7—Mo2—O4i—Mo1i50.32
O5—Mo1—O4—Mo2i61.27O8—Mo2—O4i—Mo1148.65
O4i—Mo1—O4—Mo1i0.00O8—Mo2—O4i—Mo1i54.35
O4i—Mo1—O4—Mo2i156.64O5ii—Mo2—O4i—Mo174.87
O1—Mo1—O4i—Mo286.69I1—C1—C2—C3179.21
O1—Mo1—O4i—Mo1i79.84C6—C1—C2—C30.13
O2—Mo1—O4i—Mo24.31I1—C1—C6—C5178.60
O2—Mo1—O4i—Mo1i162.22C2—C1—C6—C52.07
O3—Mo1—O4i—Mo294.97C1—C2—C3—C41.74
O3—Mo1—O4i—Mo1i71.56C2—C3—C4—N1178.77
O4—Mo1—O4i—Mo2166.53C2—C3—C4—C51.18
O4—Mo1—O4i—Mo1i0.00N1—C4—C5—C6179.04
O5—Mo1—O4i—Mo295.28C3—C4—C5—C61.01
O5—Mo1—O4i—Mo1i98.19C4—C5—C6—C12.62
O6—Mo2—O2—Mo1163.28
Symmetry codes: (i) x, y+2, z+1; (ii) x, y+1, z+1; (iii) x, y, z+1/2; (iv) x, y+1, z; (v) x, y+1, z+1/2; (vi) x, y1, z; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C3—H3···O3iii1.082.313.166134.4
N1—H1A···O3ix1.041.782.774158.0
N1—H1B···O8x1.032.032.967149.1
N1—H1C···O61.051.702.737170.5
Symmetry codes: (iii) x, y, z+1/2; (ix) x, y1, z+1/2; (x) x, y+1, z1/2.
 

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