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The title compound, [PdCl2(C30H37PSi)2], has small C—P—C and C—Si—C angles and a short intra­molecular contact between the P and Si atoms due to the structural constraint imposed by the rigid triptycene framework. The mol­ecule lies on a center of inversion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806004958/ng2002sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806004958/ng2002Isup2.hkl
Contains datablock I

CCDC reference: 601797

Key indicators

  • Single-crystal X-ray study
  • T = 103 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.034
  • wR factor = 0.080
  • Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 P1 -PD1 -P1 -C1 15.00 0.00 2.757 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 P1 -PD1 -P1 -C13 3.00 0.00 2.757 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 P1 -PD1 -P1 -C7 9.00 0.00 2.757 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 82.77(2), Rep 82.77(5) ...... 2.50 su-Rat CL1 -PD1 -P1 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2004); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97 and Yadokari-XG (Wakita, 2005).

trans-Dichlorobis(10-dodecyl-9-phospha-10-silatriptycene-κP)palladium(II) top
Crystal data top
[PdCl2(C30H37PSi)2]Z = 1
Mr = 1090.61F(000) = 572
Triclinic, P1Dx = 1.345 Mg m3
Hall symbol: -P 1Melting point = 505–507 K
a = 9.253 (6) ÅMo Kα radiation, λ = 0.71070 Å
b = 10.897 (7) ÅCell parameters from 3738 reflections
c = 14.311 (9) Åθ = 3.1–25.5°
α = 106.403 (10)°µ = 0.59 mm1
β = 92.296 (10)°T = 103 K
γ = 102.087 (9)°Prism, yellow
V = 1346.0 (15) Å30.20 × 0.15 × 0.05 mm
Data collection top
Saturn70 CCD (4 × 4 bin mode)
diffractometer
4993 independent reflections
Radiation source: fine-focus sealed tube4405 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
Detector resolution: 28.5714 pixels mm-1θmax = 25.5°, θmin = 3.1°
ω scansh = 1111
Absorption correction: multi-scan
(Jacobson, 1998)
k = 1313
Tmin = 0.892, Tmax = 0.971l = 1717
14206 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.080H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0324P)2 + 0.108P]
where P = (Fo2 + 2Fc2)/3
4993 reflections(Δ/σ)max = 0.001
304 parametersΔρmax = 0.50 e Å3
0 restraintsΔρmin = 0.28 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
Pd11.00000.00001.00000.01254 (9)
Cl11.04901 (7)0.20253 (6)1.11644 (4)0.01873 (15)
P10.85897 (7)0.10117 (6)0.91651 (4)0.01184 (14)
C10.9595 (3)0.2597 (2)0.90420 (17)0.0129 (5)
C21.1127 (3)0.3012 (2)0.92416 (17)0.0152 (5)
H11.16820.24840.94580.018*
C31.1848 (3)0.4204 (2)0.91233 (18)0.0169 (5)
H21.28980.44910.92610.020*
C41.1042 (3)0.4979 (2)0.88052 (17)0.0185 (6)
H31.15380.57930.87250.022*
C50.9510 (3)0.4559 (2)0.86055 (17)0.0155 (5)
H40.89630.50950.83920.019*
C60.8761 (3)0.3369 (2)0.87115 (17)0.0137 (5)
C70.7587 (2)0.0275 (2)0.79142 (17)0.0134 (5)
C80.7703 (3)0.0938 (2)0.73049 (17)0.0162 (5)
H50.83100.14250.75270.019*
C90.6937 (3)0.1439 (2)0.63749 (18)0.0207 (6)
H60.70250.22670.59630.025*
C100.6049 (3)0.0745 (3)0.60431 (19)0.0221 (6)
H70.55170.10980.54080.026*
C110.5937 (3)0.0471 (2)0.66434 (18)0.0188 (6)
H80.53300.09490.64110.023*
C120.6695 (3)0.1006 (2)0.75775 (17)0.0143 (5)
C130.7068 (2)0.1452 (2)0.98899 (17)0.0117 (5)
C140.6768 (3)0.1027 (2)1.07065 (18)0.0162 (5)
H90.73600.05141.09080.019*
C150.5594 (3)0.1357 (2)1.12288 (18)0.0173 (5)
H100.53950.10731.17900.021*
C160.4718 (3)0.2095 (2)1.09369 (18)0.0180 (5)
H110.39140.23071.12920.022*
C170.5017 (3)0.2525 (2)1.01224 (18)0.0157 (5)
H120.44190.30380.99280.019*
C180.6196 (2)0.2208 (2)0.95827 (17)0.0138 (5)
Si10.67096 (7)0.26560 (6)0.84529 (5)0.01366 (15)
C190.5457 (3)0.3639 (2)0.81364 (19)0.0192 (6)
H130.44290.31350.81240.023*
H140.56030.44490.86960.023*
C200.5498 (3)0.4074 (3)0.72104 (19)0.0215 (6)
H150.54430.33060.66300.026*
H160.64440.47170.72450.026*
C210.4185 (3)0.4701 (2)0.71110 (19)0.0203 (6)
H170.32540.40550.71050.024*
H180.42600.54650.76990.024*
C220.4070 (3)0.5161 (3)0.6207 (2)0.0243 (6)
H190.39460.44000.56120.029*
H200.50020.57970.61970.029*
C230.2759 (3)0.5811 (3)0.6193 (2)0.0259 (6)
H210.18460.51970.62640.031*
H220.29290.66060.67670.031*
C240.2501 (3)0.6204 (3)0.5268 (2)0.0249 (6)
H230.34050.68280.51970.030*
H240.23300.54130.46910.030*
C250.1177 (3)0.6840 (3)0.52855 (19)0.0243 (6)
H250.02680.62000.53290.029*
H260.13300.76050.58810.029*
C260.0934 (3)0.7298 (3)0.4390 (2)0.0239 (6)
H270.07980.65380.37920.029*
H280.18310.79540.43530.029*
C270.0425 (3)0.7910 (3)0.44145 (19)0.0211 (6)
H290.13320.72320.43990.025*
H300.03260.86230.50380.025*
C280.0604 (3)0.8466 (3)0.35599 (19)0.0209 (6)
H310.03040.91430.35760.025*
H320.07010.77520.29370.025*
C290.1948 (3)0.9074 (3)0.35764 (19)0.0216 (6)
H330.18680.97730.42060.026*
H340.28610.83920.35380.026*
C300.2078 (3)0.9659 (3)0.2735 (2)0.0255 (6)
H350.29551.00370.27760.038*
H360.21790.89670.21090.038*
H370.11861.03480.27770.038*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.01289 (15)0.01024 (14)0.01518 (15)0.00336 (10)0.00008 (11)0.00458 (11)
Cl10.0242 (3)0.0123 (3)0.0185 (3)0.0057 (3)0.0030 (3)0.0025 (2)
P10.0120 (3)0.0106 (3)0.0133 (3)0.0025 (2)0.0008 (3)0.0041 (2)
C10.0164 (13)0.0106 (12)0.0108 (12)0.0024 (10)0.0031 (10)0.0021 (10)
C20.0165 (13)0.0141 (12)0.0151 (13)0.0056 (10)0.0024 (10)0.0028 (10)
C30.0118 (12)0.0198 (13)0.0179 (13)0.0029 (10)0.0036 (10)0.0039 (11)
C40.0250 (14)0.0126 (12)0.0161 (13)0.0001 (11)0.0058 (11)0.0040 (10)
C50.0193 (13)0.0156 (12)0.0137 (12)0.0062 (10)0.0022 (10)0.0058 (10)
C60.0150 (12)0.0149 (12)0.0121 (12)0.0046 (10)0.0033 (10)0.0040 (10)
C70.0115 (12)0.0151 (12)0.0121 (12)0.0015 (10)0.0025 (10)0.0050 (10)
C80.0162 (13)0.0158 (13)0.0174 (13)0.0020 (10)0.0026 (11)0.0070 (10)
C90.0252 (14)0.0159 (13)0.0176 (13)0.0012 (11)0.0050 (11)0.0018 (11)
C100.0224 (14)0.0217 (14)0.0151 (13)0.0046 (11)0.0031 (11)0.0022 (11)
C110.0155 (13)0.0232 (14)0.0190 (13)0.0026 (11)0.0005 (11)0.0100 (11)
C120.0141 (12)0.0158 (12)0.0151 (13)0.0028 (10)0.0061 (10)0.0079 (10)
C130.0094 (11)0.0103 (11)0.0143 (12)0.0012 (9)0.0013 (10)0.0025 (10)
C140.0158 (13)0.0111 (12)0.0193 (13)0.0003 (10)0.0020 (10)0.0037 (10)
C150.0162 (13)0.0174 (13)0.0156 (13)0.0027 (10)0.0009 (11)0.0055 (10)
C160.0138 (13)0.0188 (13)0.0183 (13)0.0009 (10)0.0046 (11)0.0023 (11)
C170.0114 (12)0.0134 (12)0.0209 (13)0.0018 (10)0.0010 (10)0.0039 (10)
C180.0112 (12)0.0124 (12)0.0148 (13)0.0016 (10)0.0017 (10)0.0028 (10)
Si10.0129 (3)0.0146 (3)0.0153 (4)0.0041 (3)0.0007 (3)0.0067 (3)
C190.0171 (13)0.0197 (13)0.0227 (14)0.0061 (11)0.0001 (11)0.0083 (11)
C200.0197 (14)0.0227 (14)0.0238 (14)0.0048 (11)0.0001 (11)0.0100 (12)
C210.0203 (14)0.0177 (13)0.0221 (14)0.0039 (11)0.0035 (11)0.0059 (11)
C220.0219 (14)0.0255 (15)0.0279 (15)0.0021 (12)0.0020 (12)0.0147 (12)
C230.0309 (16)0.0219 (14)0.0254 (15)0.0052 (12)0.0022 (12)0.0092 (12)
C240.0256 (15)0.0241 (15)0.0277 (15)0.0029 (12)0.0024 (12)0.0147 (12)
C250.0267 (15)0.0226 (14)0.0250 (15)0.0053 (12)0.0014 (12)0.0103 (12)
C260.0223 (14)0.0249 (15)0.0259 (15)0.0036 (12)0.0001 (12)0.0115 (12)
C270.0231 (14)0.0200 (14)0.0197 (14)0.0011 (11)0.0004 (11)0.0083 (11)
C280.0205 (14)0.0224 (14)0.0215 (14)0.0058 (11)0.0022 (11)0.0088 (11)
C290.0187 (14)0.0215 (14)0.0243 (14)0.0036 (11)0.0024 (11)0.0071 (12)
C300.0263 (15)0.0282 (15)0.0266 (15)0.0100 (12)0.0026 (12)0.0130 (13)
Geometric parameters (Å, º) top
Pd1—Cl12.3014 (13)C17—H120.9500
Pd1—Cl1i2.3014 (13)C18—Si11.868 (3)
Pd1—P12.3596 (11)Si1—C191.857 (3)
Pd1—P1i2.3596 (11)C19—C201.528 (3)
P1—C11.842 (3)C19—H130.9900
P1—C131.846 (2)C19—H140.9900
P1—C71.858 (3)C20—C211.534 (4)
P1—Si13.0774 (15)C20—H150.9900
C1—C21.386 (3)C20—H160.9900
C1—C61.413 (3)C21—C221.521 (4)
C2—C31.390 (3)C21—H170.9900
C2—H10.9500C21—H180.9900
C3—C41.389 (4)C22—C231.529 (4)
C3—H20.9500C22—H190.9900
C4—C51.386 (3)C22—H200.9900
C4—H30.9500C23—C241.527 (4)
C5—C61.388 (3)C23—H210.9900
C5—H40.9500C23—H220.9900
C6—Si11.873 (3)C24—C251.527 (4)
C7—C81.391 (3)C24—H230.9900
C7—C121.417 (3)C24—H240.9900
C8—C91.387 (3)C25—C261.526 (4)
C8—H50.9500C25—H250.9900
C9—C101.380 (4)C25—H260.9900
C9—H60.9500C26—C271.539 (4)
C10—C111.388 (4)C26—H270.9900
C10—H70.9500C26—H280.9900
C11—C121.390 (3)C27—C281.529 (3)
C11—H80.9500C27—H290.9900
C12—Si11.876 (3)C27—H300.9900
C13—C141.391 (3)C28—C291.524 (4)
C13—C181.406 (3)C28—H310.9900
C14—C151.394 (3)C28—H320.9900
C14—H90.9500C29—C301.525 (4)
C15—C161.383 (4)C29—H330.9900
C15—H100.9500C29—H340.9900
C16—C171.391 (3)C30—H350.9800
C16—H110.9500C30—H360.9800
C17—C181.407 (3)C30—H370.9800
Cl1—Pd1—Cl1i180.0C20—C19—Si1123.62 (18)
Cl1—Pd1—P182.77 (5)C20—C19—H13106.4
Cl1i—Pd1—P197.23 (5)Si1—C19—H13106.4
Cl1—Pd1—P1i97.23 (5)C20—C19—H14106.4
Cl1i—Pd1—P1i82.77 (5)Si1—C19—H14106.4
P1—Pd1—P1i180.00 (2)H13—C19—H14106.5
C1—P1—C13103.27 (11)C19—C20—C21109.7 (2)
C1—P1—C799.25 (11)C19—C20—H15109.7
C13—P1—C7101.15 (11)C21—C20—H15109.7
C1—P1—Pd1114.90 (9)C19—C20—H16109.7
C13—P1—Pd1108.86 (9)C21—C20—H16109.7
C7—P1—Pd1126.49 (9)H15—C20—H16108.2
C2—C1—C6120.6 (2)C22—C21—C20115.5 (2)
C2—C1—P1121.47 (18)C22—C21—H17108.4
C6—C1—P1117.92 (18)C20—C21—H17108.4
C1—C2—C3119.7 (2)C22—C21—H18108.4
C1—C2—H1120.1C20—C21—H18108.4
C3—C2—H1120.1H17—C21—H18107.5
C4—C3—C2120.4 (2)C21—C22—C23111.5 (2)
C4—C3—H2119.8C21—C22—H19109.3
C2—C3—H2119.8C23—C22—H19109.3
C5—C4—C3119.7 (2)C21—C22—H20109.3
C5—C4—H3120.2C23—C22—H20109.3
C3—C4—H3120.2H19—C22—H20108.0
C4—C5—C6121.2 (2)C24—C23—C22114.4 (2)
C4—C5—H4119.4C24—C23—H21108.7
C6—C5—H4119.4C22—C23—H21108.7
C5—C6—C1118.4 (2)C24—C23—H22108.7
C5—C6—Si1126.29 (18)C22—C23—H22108.7
C1—C6—Si1115.34 (18)H21—C23—H22107.6
C8—C7—C12119.8 (2)C25—C24—C23112.5 (2)
C8—C7—P1122.62 (18)C25—C24—H23109.1
C12—C7—P1117.62 (18)C23—C24—H23109.1
C9—C8—C7120.3 (2)C25—C24—H24109.1
C9—C8—H5119.9C23—C24—H24109.1
C7—C8—H5119.9H23—C24—H24107.8
C10—C9—C8120.6 (2)C26—C25—C24113.6 (2)
C10—C9—H6119.7C26—C25—H25108.8
C8—C9—H6119.7C24—C25—H25108.8
C9—C10—C11119.5 (2)C26—C25—H26108.8
C9—C10—H7120.2C24—C25—H26108.8
C11—C10—H7120.2H25—C25—H26107.7
C10—C11—C12121.4 (2)C25—C26—C27112.7 (2)
C10—C11—H8119.3C25—C26—H27109.1
C12—C11—H8119.3C27—C26—H27109.1
C11—C12—C7118.5 (2)C25—C26—H28109.1
C11—C12—Si1126.34 (19)C27—C26—H28109.1
C7—C12—Si1115.17 (18)H27—C26—H28107.8
C14—C13—C18120.7 (2)C28—C27—C26112.9 (2)
C14—C13—P1121.15 (18)C28—C27—H29109.0
C18—C13—P1118.17 (18)C26—C27—H29109.0
C13—C14—C15119.8 (2)C28—C27—H30109.0
C13—C14—H9120.1C26—C27—H30109.0
C15—C14—H9120.1H29—C27—H30107.8
C16—C15—C14120.5 (2)C29—C28—C27113.4 (2)
C16—C15—H10119.7C29—C28—H31108.9
C14—C15—H10119.7C27—C28—H31108.9
C15—C16—C17119.9 (2)C29—C28—H32108.9
C15—C16—H11120.0C27—C28—H32108.9
C17—C16—H11120.0H31—C28—H32107.7
C16—C17—C18120.8 (2)C28—C29—C30112.4 (2)
C16—C17—H12119.6C28—C29—H33109.1
C18—C17—H12119.6C30—C29—H33109.1
C13—C18—C17118.4 (2)C28—C29—H34109.1
C13—C18—Si1115.32 (17)C30—C29—H34109.1
C17—C18—Si1126.28 (18)H33—C29—H34107.8
C19—Si1—C18110.26 (11)C29—C30—H35109.5
C19—Si1—C6119.91 (12)C29—C30—H36109.5
C18—Si1—C6103.75 (11)H35—C30—H36109.5
C19—Si1—C12118.94 (12)C29—C30—H37109.5
C18—Si1—C12101.45 (11)H35—C30—H37109.5
C6—Si1—C12100.03 (11)H36—C30—H37109.5
Cl1—Pd1—P1—C151.78 (9)C1—P1—C13—C1850.0 (2)
Cl1i—Pd1—P1—C1128.22 (9)C7—P1—C13—C1852.4 (2)
P1i—Pd1—P1—C1145 (100)Pd1—P1—C13—C18172.55 (16)
Cl1—Pd1—P1—C1363.44 (8)C18—C13—C14—C150.2 (3)
Cl1i—Pd1—P1—C13116.56 (8)P1—C13—C14—C15178.91 (18)
P1i—Pd1—P1—C1330 (100)C13—C14—C15—C160.5 (4)
Cl1—Pd1—P1—C7176.11 (9)C14—C15—C16—C170.7 (4)
Cl1i—Pd1—P1—C73.89 (9)C15—C16—C17—C180.6 (4)
P1i—Pd1—P1—C791 (100)C14—C13—C18—C170.1 (3)
C13—P1—C1—C2131.2 (2)P1—C13—C18—C17178.83 (17)
C7—P1—C1—C2124.9 (2)C14—C13—C18—Si1178.27 (18)
Pd1—P1—C1—C212.8 (2)P1—C13—C18—Si10.5 (2)
C13—P1—C1—C650.4 (2)C16—C17—C18—C130.3 (3)
C7—P1—C1—C653.4 (2)C16—C17—C18—Si1177.87 (18)
Pd1—P1—C1—C6168.83 (15)C13—C18—Si1—C19179.59 (17)
C6—C1—C2—C30.5 (4)C17—C18—Si1—C191.4 (2)
P1—C1—C2—C3178.87 (18)C13—C18—Si1—C650.8 (2)
C1—C2—C3—C40.1 (4)C17—C18—Si1—C6131.0 (2)
C2—C3—C4—C50.0 (4)C13—C18—Si1—C1252.6 (2)
C3—C4—C5—C60.4 (4)C17—C18—Si1—C12125.6 (2)
C4—C5—C6—C10.8 (4)C5—C6—Si1—C196.5 (3)
C4—C5—C6—Si1178.96 (18)C1—C6—Si1—C19173.78 (17)
C2—C1—C6—C50.9 (3)C5—C6—Si1—C18130.0 (2)
P1—C1—C6—C5179.27 (17)C1—C6—Si1—C1850.3 (2)
C2—C1—C6—Si1178.91 (17)C5—C6—Si1—C12125.5 (2)
P1—C1—C6—Si10.5 (2)C1—C6—Si1—C1254.3 (2)
C1—P1—C7—C8124.1 (2)C11—C12—Si1—C197.1 (3)
C13—P1—C7—C8130.3 (2)C7—C12—Si1—C19174.72 (17)
Pd1—P1—C7—C86.5 (2)C11—C12—Si1—C18128.2 (2)
C1—P1—C7—C1254.7 (2)C7—C12—Si1—C1853.67 (19)
C13—P1—C7—C1250.9 (2)C11—C12—Si1—C6125.4 (2)
Pd1—P1—C7—C12174.62 (14)C7—C12—Si1—C652.71 (19)
C12—C7—C8—C90.7 (3)C18—Si1—C19—C20175.2 (2)
P1—C7—C8—C9179.58 (18)C6—Si1—C19—C2064.5 (2)
C7—C8—C9—C100.2 (4)C12—Si1—C19—C2058.7 (3)
C8—C9—C10—C110.8 (4)Si1—C19—C20—C21172.38 (18)
C9—C10—C11—C120.4 (4)C19—C20—C21—C22178.9 (2)
C10—C11—C12—C70.4 (4)C20—C21—C22—C23178.1 (2)
C10—C11—C12—Si1177.66 (19)C21—C22—C23—C24175.5 (2)
C8—C7—C12—C111.0 (3)C22—C23—C24—C25179.7 (2)
P1—C7—C12—C11179.92 (17)C23—C24—C25—C26177.5 (2)
C8—C7—C12—Si1177.29 (17)C24—C25—C26—C27178.8 (2)
P1—C7—C12—Si11.6 (2)C25—C26—C27—C28175.5 (2)
C1—P1—C13—C14131.2 (2)C26—C27—C28—C29180.0 (2)
C7—P1—C13—C14126.3 (2)C27—C28—C29—C30178.3 (2)
Pd1—P1—C13—C148.7 (2)
Symmetry code: (i) x+2, y, z+2.
 

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