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The title compound, (PPh4)2[Pd2I6], was obtained unintentionally as the product of an attempted synthesis of a tripalladium sandwich complex. The mol­ecular dimensions are unexceptional and the Pd...Pd distance, at 3.8183 (12) Å, is much too long for any Pd—Pd inter­action. Pd has a typical square-planar coordination geometry and the centrosymmetric anion is essentially planar.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680704528X/cf2142sup1.cif
Contains datablocks I, New_Global_Publ_Block

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680704528X/cf2142Isup2.hkl
Contains datablock I

CCDC reference: 663615

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.032
  • wR factor = 0.101
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _diffrn_reflns_theta_full 25.00 From the CIF: _reflns_number_total 4154 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4380 Completeness (_total/calc) 94.84% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.95 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 12 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2 PD -I1 -PD -I2 23.00 0.60 3.656 1.555 1.555 1.555
Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Pd (2) 2.08
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Comment top

The title compound, (I), was obtained unintentionally as the product of an attempted synthesis of a tripalladium sandwich complex. The [Pd2I6]2- ion lies on an inversion centre and thus the asymmetric unit is one-half of the complete chemical formula.

Both palladium centres have typical d8 square-planar geometry and are bridged by two iodide ligands, with four terminal iodide ligands completing this discrete species. A search of the Cambridge Structural Database (Version 5.28 with two updates; Allen, 2002) shows that there are only 8 reported crystallographic examples of this unit. Two tetraphenylphosphonium cations balance the 2- charge. Molecular dimensions are unexceptional and the Pd···Pd distance, at 3.8183 (12) Å, is much too long for any Pd—Pd interaction.

The crystal packing consists mostly of coulombic and London forces, with the exception that the tetraphenylphosphonium cations show the typical phenyl embrace interactions usually encountered with this type of species.

Related literature top

The PPh3Me+ salt has also been reported (Tonde et al., 2005). For other examples of [Pd2I6]2- see Chan et al. (1996), Evans et al. (2002), Maassarani et al. (1987), Neve et al. (2000) and Neve & Crispini (2003). For the Cambridge Strcutural Database, see Allen (2002).

Experimental top

200 mg of Pd2(dba)3 (dba = dibenzylideneacetone) was stirred with 46 mg of C7H7.BF4 and 445 mg of PPh4I in 30 ml of CH2Cl2 for 30 minutes at room temperature. The solvent was removed under vacuum and the residue recrystallized by slow evaporation of an acetonitrile solution. Yield = 12%. 1H NMR: (400 MHz, CDCl3): δ (p.p.m.) = 7.05 – 8.05 (40 H, m, Ph). 31P NMR: (400 MHz, CDCl3): δ (p.p.m.) = 24.2.

Refinement top

All hydrogen atoms were initially located in a difference map and then refined using a riding model with Uiso(H)=1.2Ueq(C). The C–H distances were constrained to be 0.95 Å.

Structure description top

The title compound, (I), was obtained unintentionally as the product of an attempted synthesis of a tripalladium sandwich complex. The [Pd2I6]2- ion lies on an inversion centre and thus the asymmetric unit is one-half of the complete chemical formula.

Both palladium centres have typical d8 square-planar geometry and are bridged by two iodide ligands, with four terminal iodide ligands completing this discrete species. A search of the Cambridge Structural Database (Version 5.28 with two updates; Allen, 2002) shows that there are only 8 reported crystallographic examples of this unit. Two tetraphenylphosphonium cations balance the 2- charge. Molecular dimensions are unexceptional and the Pd···Pd distance, at 3.8183 (12) Å, is much too long for any Pd—Pd interaction.

The crystal packing consists mostly of coulombic and London forces, with the exception that the tetraphenylphosphonium cations show the typical phenyl embrace interactions usually encountered with this type of species.

The PPh3Me+ salt has also been reported (Tonde et al., 2005). For other examples of [Pd2I6]2- see Chan et al. (1996), Evans et al. (2002), Maassarani et al. (1987), Neve et al. (2000) and Neve & Crispini (2003). For the Cambridge Strcutural Database, see Allen (2002).

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL (Sheldrick, 2001); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXTL (Sheldrick, 2001) and local programs.

Figures top
[Figure 1] Fig. 1. Twice the asymmetric unit of (I) with displacement ellipsoids at the 50% probability level and hydrogen atoms shown as small spheres. Symmetry operation a: -x + 1,-y,-z + 1.
Bis(tetraphenylphosphonium) di-µ-iodidobis[diiodidodipalladate(II)] top
Crystal data top
(C24H20P)2[Pd2I6]F(000) = 1536
Mr = 1652.94Dx = 2.206 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 5989 reflections
a = 12.8951 (11) Åθ = 2.4–27.3°
b = 14.4427 (13) ŵ = 4.54 mm1
c = 13.9409 (12) ÅT = 150 K
β = 106.613 (1)°Plate, dark purple
V = 2488.0 (4) Å30.39 × 0.24 × 0.05 mm
Z = 2
Data collection top
Bruker SMART 1000 CCD
diffractometer
4154 independent reflections
Radiation source: sealed tube2914 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.040
thin–slice ω scansθmax = 25.0°, θmin = 1.9°
Absorption correction: gaussian
(SADABS; Sheldrick, 2007)
h = 1515
Tmin = 0.268, Tmax = 0.805k = 1717
15011 measured reflectionsl = 1616
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.101H-atom parameters constrained
S = 1.14 w = 1/[σ2(Fo2) + (0.0253P)2 + 19.5288P]
where P = (Fo2 + 2Fc2)/3
4154 reflections(Δ/σ)max = 0.001
262 parametersΔρmax = 1.19 e Å3
0 restraintsΔρmin = 0.98 e Å3
Crystal data top
(C24H20P)2[Pd2I6]V = 2488.0 (4) Å3
Mr = 1652.94Z = 2
Monoclinic, P21/nMo Kα radiation
a = 12.8951 (11) ŵ = 4.54 mm1
b = 14.4427 (13) ÅT = 150 K
c = 13.9409 (12) Å0.39 × 0.24 × 0.05 mm
β = 106.613 (1)°
Data collection top
Bruker SMART 1000 CCD
diffractometer
4154 independent reflections
Absorption correction: gaussian
(SADABS; Sheldrick, 2007)
2914 reflections with I > 2σ(I)
Tmin = 0.268, Tmax = 0.805Rint = 0.040
15011 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0320 restraints
wR(F2) = 0.101H-atom parameters constrained
S = 1.14 w = 1/[σ2(Fo2) + (0.0253P)2 + 19.5288P]
where P = (Fo2 + 2Fc2)/3
4154 reflectionsΔρmax = 1.19 e Å3
262 parametersΔρmin = 0.98 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
I10.59662 (4)0.06678 (3)0.59089 (4)0.02764 (15)
I20.58538 (5)0.07752 (5)0.24562 (5)0.0469 (2)
I30.78898 (4)0.05801 (4)0.43871 (4)0.03281 (16)
Pd0.59643 (5)0.00576 (4)0.41867 (4)0.02353 (16)
P0.81570 (15)0.11432 (13)0.04585 (14)0.0193 (4)
C10.7167 (6)0.1895 (5)0.0730 (6)0.0223 (17)
C20.6358 (6)0.2255 (5)0.0063 (7)0.0301 (19)
H20.63210.20960.07330.036*
C30.5600 (7)0.2853 (6)0.0138 (7)0.037 (2)
H30.50360.30980.03980.044*
C40.5662 (7)0.3091 (6)0.1103 (7)0.036 (2)
H40.51490.35100.12310.043*
C50.6462 (8)0.2728 (7)0.1890 (8)0.047 (3)
H50.65000.28920.25590.056*
C60.7203 (7)0.2128 (6)0.1700 (6)0.037 (2)
H60.77490.18700.22430.044*
C70.7644 (6)0.0016 (5)0.0212 (5)0.0220 (17)
C80.8366 (7)0.0763 (5)0.0443 (6)0.0265 (18)
H80.91190.06640.07300.032*
C90.7950 (7)0.1646 (5)0.0240 (6)0.032 (2)
H90.84250.21620.04060.038*
C100.6872 (7)0.1793 (6)0.0193 (6)0.031 (2)
H100.66040.24060.03360.037*
C110.6170 (7)0.1048 (6)0.0423 (6)0.034 (2)
H110.54200.11500.07260.040*
C120.6551 (6)0.0169 (5)0.0216 (6)0.0264 (18)
H120.60650.03400.03660.032*
C130.9359 (6)0.1100 (5)0.1492 (5)0.0220 (16)
C141.0305 (7)0.1553 (6)0.1453 (6)0.0313 (19)
H141.03160.18960.08750.038*
C151.1226 (7)0.1500 (6)0.2262 (6)0.032 (2)
H151.18740.17940.22290.039*
C161.1208 (6)0.1026 (5)0.3110 (6)0.0275 (18)
H161.18380.09970.36660.033*
C171.0267 (7)0.0591 (6)0.3149 (6)0.0299 (19)
H171.02580.02640.37380.036*
C180.9347 (7)0.0619 (6)0.2357 (6)0.0297 (19)
H180.87080.03140.23970.036*
C190.8461 (6)0.1608 (5)0.0624 (6)0.0218 (16)
C200.8435 (6)0.1058 (5)0.1451 (6)0.0251 (17)
H200.82250.04260.14630.030*
C210.8716 (6)0.1431 (5)0.2253 (6)0.0275 (18)
H210.86930.10610.28220.033*
C220.9033 (6)0.2357 (5)0.2223 (6)0.0245 (17)
H220.92380.26140.27690.029*
C230.9050 (6)0.2901 (5)0.1407 (6)0.0250 (17)
H230.92640.35320.13960.030*
C240.8760 (6)0.2540 (5)0.0612 (6)0.0255 (18)
H240.87630.29200.00550.031*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.0230 (3)0.0257 (3)0.0314 (3)0.0031 (2)0.0033 (2)0.0049 (2)
I20.0438 (4)0.0617 (4)0.0314 (3)0.0086 (3)0.0049 (3)0.0113 (3)
I30.0272 (3)0.0357 (3)0.0363 (3)0.0050 (2)0.0104 (2)0.0038 (3)
Pd0.0214 (3)0.0206 (3)0.0261 (3)0.0017 (2)0.0028 (3)0.0014 (3)
P0.0183 (10)0.0181 (9)0.0213 (10)0.0010 (8)0.0054 (8)0.0025 (8)
C10.017 (4)0.022 (4)0.030 (4)0.004 (3)0.011 (3)0.003 (3)
C20.031 (5)0.026 (4)0.036 (5)0.003 (4)0.014 (4)0.005 (4)
C30.032 (5)0.033 (5)0.051 (6)0.016 (4)0.022 (4)0.025 (5)
C40.040 (5)0.023 (4)0.057 (6)0.003 (4)0.032 (5)0.002 (4)
C50.044 (6)0.053 (6)0.050 (6)0.000 (5)0.023 (5)0.025 (5)
C60.039 (5)0.042 (5)0.029 (5)0.007 (4)0.009 (4)0.003 (4)
C70.029 (4)0.017 (4)0.019 (4)0.003 (3)0.005 (3)0.003 (3)
C80.026 (4)0.022 (4)0.029 (4)0.001 (3)0.005 (4)0.006 (4)
C90.045 (5)0.022 (4)0.031 (5)0.007 (4)0.013 (4)0.000 (4)
C100.034 (5)0.022 (4)0.033 (5)0.009 (4)0.002 (4)0.004 (4)
C110.028 (5)0.028 (4)0.038 (5)0.008 (4)0.002 (4)0.000 (4)
C120.014 (4)0.023 (4)0.037 (5)0.003 (3)0.001 (3)0.002 (4)
C130.021 (4)0.023 (4)0.021 (4)0.004 (3)0.005 (3)0.006 (3)
C140.031 (5)0.027 (4)0.034 (5)0.001 (4)0.007 (4)0.005 (4)
C150.023 (4)0.038 (5)0.034 (5)0.010 (4)0.007 (4)0.007 (4)
C160.015 (4)0.031 (4)0.032 (4)0.004 (3)0.002 (3)0.007 (4)
C170.038 (5)0.028 (4)0.023 (4)0.005 (4)0.008 (4)0.001 (4)
C180.029 (5)0.034 (5)0.027 (4)0.005 (4)0.011 (4)0.010 (4)
C190.020 (4)0.023 (4)0.023 (4)0.003 (3)0.009 (3)0.000 (3)
C200.022 (4)0.020 (4)0.031 (4)0.001 (3)0.004 (3)0.000 (4)
C210.029 (5)0.029 (4)0.024 (4)0.004 (4)0.007 (4)0.001 (4)
C220.022 (4)0.025 (4)0.027 (4)0.003 (3)0.007 (3)0.010 (4)
C230.025 (4)0.023 (4)0.026 (4)0.000 (3)0.007 (3)0.003 (4)
C240.025 (4)0.021 (4)0.028 (4)0.003 (3)0.004 (4)0.008 (4)
Geometric parameters (Å, º) top
I1—Pd2.6188 (8)C10—C111.384 (11)
I1—Pdi2.6081 (8)C11—H110.950
I2—Pd2.5920 (9)C11—C121.362 (11)
I3—Pd2.5874 (8)C12—H120.950
Pd—I1i2.6080 (8)C13—C141.399 (11)
P—C11.796 (8)C13—C181.396 (11)
P—C71.797 (7)C14—H140.950
P—C131.790 (8)C14—C151.387 (11)
P—C191.795 (8)C15—H150.950
C1—C21.386 (11)C15—C161.372 (11)
C1—C61.382 (11)C16—H160.950
C2—H20.950C16—C171.381 (11)
C2—C31.392 (11)C17—H170.950
C3—H30.950C17—C181.371 (11)
C3—C41.369 (12)C18—H180.950
C4—H40.950C19—C201.392 (10)
C4—C51.377 (13)C19—C241.399 (10)
C5—H50.950C20—H200.950
C5—C61.371 (12)C20—C211.379 (11)
C6—H60.950C21—H210.950
C7—C81.400 (10)C21—C221.396 (11)
C7—C121.382 (10)C22—H220.950
C8—H80.950C22—C231.378 (11)
C8—C91.382 (11)C23—H230.950
C9—H90.950C23—C241.371 (11)
C9—C101.365 (11)C24—H240.950
C10—H100.950
Pd—I1—Pdi93.86 (2)C10—C11—H11119.9
I1—Pd—I1i86.14 (2)C10—C11—C12120.2 (8)
I1—Pd—I2177.03 (3)H11—C11—C12119.9
I1i—Pd—I291.12 (3)C7—C12—C11120.1 (7)
I1—Pd—I390.53 (3)C7—C12—H12119.9
I1i—Pd—I3176.65 (3)C11—C12—H12119.9
I2—Pd—I392.21 (3)P—C13—C14121.1 (6)
C1—P—C7111.0 (3)P—C13—C18119.5 (6)
C1—P—C13110.8 (3)C14—C13—C18119.4 (7)
C1—P—C19106.9 (3)C13—C14—H14120.1
C7—P—C13108.0 (3)C13—C14—C15119.8 (8)
C7—P—C19110.1 (3)H14—C14—C15120.1
C13—P—C19110.1 (3)C14—C15—H15119.8
P—C1—C2118.5 (6)C14—C15—C16120.4 (8)
P—C1—C6121.8 (6)H15—C15—C16119.8
C2—C1—C6119.7 (7)C15—C16—H16120.2
C1—C2—H2120.5C15—C16—C17119.5 (7)
C1—C2—C3119.0 (8)H16—C16—C17120.2
H2—C2—C3120.5C16—C17—H17119.2
C2—C3—H3119.8C16—C17—C18121.5 (8)
C2—C3—C4120.5 (8)H17—C17—C18119.2
H3—C3—C4119.8C13—C18—C17119.3 (8)
C3—C4—H4119.8C13—C18—H18120.4
C3—C4—C5120.5 (8)C17—C18—H18120.4
H4—C4—C5119.8P—C19—C20121.6 (6)
C4—C5—H5120.3P—C19—C24118.4 (6)
C4—C5—C6119.5 (9)C20—C19—C24120.0 (7)
H5—C5—C6120.3C19—C20—H20120.1
C1—C6—C5120.9 (9)C19—C20—C21119.9 (7)
C1—C6—H6119.6H20—C20—C21120.1
C5—C6—H6119.6C20—C21—H21120.2
P—C7—C8119.3 (6)C20—C21—C22119.6 (7)
P—C7—C12120.4 (6)H21—C21—C22120.2
C8—C7—C12120.3 (7)C21—C22—H22119.8
C7—C8—H8120.9C21—C22—C23120.4 (7)
C7—C8—C9118.1 (7)H22—C22—C23119.8
H8—C8—C9120.9C22—C23—H23119.8
C8—C9—H9119.3C22—C23—C24120.4 (7)
C8—C9—C10121.4 (8)H23—C23—C24119.8
H9—C9—C10119.3C19—C24—C23119.7 (7)
C9—C10—H10120.1C19—C24—H24120.2
C9—C10—C11119.9 (7)C23—C24—H24120.2
H10—C10—C11120.1
Pdi—I1—Pd—I1i0.0C8—C7—C12—C110.5 (12)
Pdi—I1—Pd—I223.0 (6)C1—P—C13—C14106.1 (7)
Pdi—I1—Pd—I3179.59 (3)C1—P—C13—C1872.9 (7)
C7—P—C1—C281.2 (7)C7—P—C13—C14132.1 (7)
C7—P—C1—C699.7 (7)C7—P—C13—C1848.9 (7)
C13—P—C1—C2158.9 (6)C19—P—C13—C1411.9 (8)
C13—P—C1—C620.3 (8)C19—P—C13—C18169.1 (6)
C19—P—C1—C239.0 (7)P—C13—C14—C15179.4 (6)
C19—P—C1—C6140.2 (7)C18—C13—C14—C151.6 (12)
P—C1—C2—C3178.7 (6)C13—C14—C15—C161.6 (12)
C6—C1—C2—C30.5 (12)C14—C15—C16—C170.8 (12)
C1—C2—C3—C40.8 (12)C15—C16—C17—C180.2 (12)
C2—C3—C4—C51.3 (13)C16—C17—C18—C130.2 (12)
C3—C4—C5—C60.4 (14)P—C13—C18—C17179.7 (6)
C4—C5—C6—C11.0 (14)C14—C13—C18—C170.7 (12)
P—C1—C6—C5177.7 (7)C1—P—C19—C20129.3 (6)
C2—C1—C6—C51.4 (13)C1—P—C19—C2452.6 (7)
C1—P—C7—C8150.3 (6)C7—P—C19—C208.7 (7)
C1—P—C7—C1230.7 (7)C7—P—C19—C24173.3 (6)
C13—P—C7—C828.6 (7)C13—P—C19—C20110.2 (6)
C13—P—C7—C12152.4 (6)C13—P—C19—C2467.8 (7)
C19—P—C7—C891.6 (7)P—C19—C20—C21177.4 (6)
C19—P—C7—C1287.4 (7)C24—C19—C20—C210.6 (11)
P—C7—C8—C9179.7 (6)C19—C20—C21—C220.6 (11)
C12—C7—C8—C90.7 (12)C20—C21—C22—C231.1 (11)
C7—C8—C9—C101.5 (12)C21—C22—C23—C240.3 (11)
C8—C9—C10—C111.0 (13)C22—C23—C24—C191.0 (11)
C9—C10—C11—C120.2 (13)P—C19—C24—C23176.7 (6)
C10—C11—C12—C70.9 (13)C20—C19—C24—C231.4 (11)
P—C7—C12—C11178.5 (7)
Symmetry code: (i) x+1, y, z+1.

Experimental details

Crystal data
Chemical formula(C24H20P)2[Pd2I6]
Mr1652.94
Crystal system, space groupMonoclinic, P21/n
Temperature (K)150
a, b, c (Å)12.8951 (11), 14.4427 (13), 13.9409 (12)
β (°) 106.613 (1)
V3)2488.0 (4)
Z2
Radiation typeMo Kα
µ (mm1)4.54
Crystal size (mm)0.39 × 0.24 × 0.05
Data collection
DiffractometerBruker SMART 1000 CCD
diffractometer
Absorption correctionGaussian
(SADABS; Sheldrick, 2007)
Tmin, Tmax0.268, 0.805
No. of measured, independent and
observed [I > 2σ(I)] reflections
15011, 4154, 2914
Rint0.040
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.032, 0.101, 1.14
No. of reflections4154
No. of parameters262
H-atom treatmentH-atom parameters constrained
w = 1/[σ2(Fo2) + (0.0253P)2 + 19.5288P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.19, 0.98

Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), ORTEP-3 for Windows (Farrugia, 1997), SHELXTL (Sheldrick, 2001) and local programs.

 

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