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The title compound, C14H12OS, crystallizes with the two independent mol­ecules in the asymmetric unit. All bond lengths and angles in both mol­ecules show normal values. No inter­molecular hydrogen bonds or short contacts are found in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806037597/cv2123sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806037597/cv2123Isup2.hkl
Contains datablock I

CCDC reference: 624196

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.002 Å
  • Disorder in main residue
  • R factor = 0.054
  • wR factor = 0.155
  • Data-to-parameter ratio = 31.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.10 PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT301_ALERT_3_C Main Residue Disorder ......................... 11.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 8.80 Deg. C11B -C10B -S1C 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 8.30 Deg. C11C -C10B -S1B 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

1-(4-Methylphenyl)-3-(2-thienyl)prop-2-en-1-one top
Crystal data top
C14H12OSF(000) = 960
Mr = 228.30Dx = 1.347 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7476 reflections
a = 11.7905 (1) Åθ = 2.2–36.4°
b = 13.6465 (2) ŵ = 0.26 mm1
c = 17.3792 (2) ÅT = 100 K
β = 126.369 (1)°Block, yellow
V = 2251.62 (5) Å30.42 × 0.40 × 0.31 mm
Z = 8
Data collection top
Bruker SMART APEX2 CCD area-detector
diffractometer
9867 independent reflections
Radiation source: fine-focus sealed tube7748 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
Detector resolution: 8.33 pixels mm-1θmax = 35.0°, θmin = 2.1°
ω scansh = 1819
Absorption correction: multi-scan
(SADABS; Bruker, 2005)
k = 2222
Tmin = 0.837, Tmax = 0.923l = 2727
64366 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)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.156H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0801P)2 + 0.9811P]
where P = (Fo2 + 2Fc2)/3
9867 reflections(Δ/σ)max < 0.001
313 parametersΔρmax = 1.13 e Å3
103 restraintsΔρmin = 0.54 e Å3
Special details top

Experimental. The data was collected with the Oxford Cyrosystem Cobra low-temperature attachment.

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*/UeqOcc. (<1)
S1A0.97820 (3)0.46976 (2)0.68165 (2)0.02176 (8)
O1A0.50227 (10)0.62919 (7)0.60704 (7)0.02208 (19)
C1A0.69558 (12)0.80804 (9)0.57690 (8)0.0168 (2)
H1AA0.73180.76560.55460.020*
C2A0.71219 (13)0.90911 (9)0.57457 (9)0.0177 (2)
H2AA0.75690.93340.54900.021*
C3A0.66230 (12)0.97382 (8)0.61030 (9)0.0169 (2)
C4A0.59165 (13)0.93584 (9)0.64584 (9)0.0179 (2)
H4AA0.55780.97830.66980.022*
C5A0.57121 (12)0.83526 (8)0.64595 (8)0.0161 (2)
H5AA0.52190.81130.66830.019*
C6A0.62479 (12)0.77031 (8)0.61249 (8)0.01483 (19)
C7A0.60559 (12)0.66230 (8)0.61521 (8)0.0158 (2)
C8A0.71807 (13)0.59804 (9)0.63006 (9)0.0172 (2)
H8AA0.80440.62570.65180.021*
C9A0.70016 (12)0.50131 (8)0.61337 (8)0.01583 (19)
H9AA0.61150.47580.58850.019*
C10A0.80713 (12)0.43325 (8)0.63073 (8)0.01552 (19)
C11A0.78961 (13)0.33062 (9)0.61325 (8)0.0179 (2)
H11A0.70570.29650.58640.021*
C12A0.92203 (14)0.28738 (9)0.64351 (9)0.0194 (2)
H12A0.93320.22080.63840.023*
C13A1.02901 (13)0.35347 (10)0.68025 (9)0.0199 (2)
H13A1.12010.33680.70220.024*
C14A0.68578 (14)1.08249 (9)0.61145 (10)0.0228 (2)
H14A0.74351.09480.59040.034*
H14B0.73211.10710.67520.034*
H14C0.59671.11490.56950.034*
O1B0.99762 (10)0.95682 (7)0.38436 (7)0.02138 (18)
C1B0.78678 (13)1.12871 (9)0.40584 (9)0.0179 (2)
H1BA0.74111.08430.41950.021*
C2B0.77232 (13)1.22891 (9)0.41303 (9)0.0184 (2)
H2BA0.71801.25080.43230.022*
C3B0.83848 (13)1.29666 (9)0.39166 (9)0.0183 (2)
C4B0.91922 (13)1.26239 (9)0.36265 (9)0.0184 (2)
H4BA0.96221.30700.34700.022*
C5B0.93628 (12)1.16224 (9)0.35677 (9)0.0166 (2)
H5BA0.99191.14050.33860.020*
C6B0.86974 (12)1.09437 (8)0.37822 (8)0.01530 (19)
C7B0.89202 (12)0.98745 (9)0.37463 (8)0.0165 (2)
C8B0.78161 (13)0.92056 (9)0.35951 (9)0.0186 (2)
H8BA0.69030.94400.32880.022*
C9B0.80958 (13)0.82709 (9)0.38892 (8)0.0167 (2)
H9BA0.90150.80500.41930.020*
C14B0.82161 (16)1.40454 (10)0.40053 (11)0.0260 (3)
H14D0.79011.41390.43990.039*
H14E0.75351.43160.33830.039*
H14F0.91041.43690.42910.039*
C10B0.70675 (13)0.75807 (8)0.37672 (8)0.0163 (2)
S1B0.53206 (7)0.79060 (5)0.31962 (5)0.01809 (15)0.624 (2)
C11B0.7271 (4)0.6623 (3)0.4047 (3)0.0203 (6)0.624 (2)
H11B0.81370.63070.43660.024*0.624 (2)
C12B0.6001 (8)0.6157 (4)0.3796 (5)0.0274 (13)0.624 (2)
H12B0.59370.55100.39350.033*0.624 (2)
C13B0.4877 (6)0.6815 (5)0.3313 (4)0.0177 (8)0.624 (2)
H13B0.39610.66470.30790.021*0.624 (2)
S1C0.75905 (17)0.64096 (11)0.41988 (13)0.0191 (3)0.376 (2)
C11C0.5630 (5)0.7701 (4)0.3325 (3)0.0186 (10)*0.376 (2)
H11C0.51190.82740.30400.022*0.376 (2)
C12C0.5024 (12)0.6713 (9)0.3389 (9)0.023 (2)*0.376 (2)
H12C0.40930.66210.31650.027*0.376 (2)
C13C0.5966 (9)0.6048 (7)0.3787 (7)0.0126 (12)*0.376 (2)
H13C0.57640.54050.38440.015*0.376 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S1A0.01891 (14)0.01925 (14)0.02752 (16)0.00091 (10)0.01398 (13)0.00155 (11)
O1A0.0178 (4)0.0166 (4)0.0336 (5)0.0013 (3)0.0162 (4)0.0001 (3)
C1A0.0173 (5)0.0160 (5)0.0187 (5)0.0013 (4)0.0116 (4)0.0008 (4)
C2A0.0162 (5)0.0187 (5)0.0196 (5)0.0008 (4)0.0113 (4)0.0018 (4)
C3A0.0145 (5)0.0142 (5)0.0191 (5)0.0001 (4)0.0084 (4)0.0010 (4)
C4A0.0174 (5)0.0161 (5)0.0211 (5)0.0019 (4)0.0119 (4)0.0003 (4)
C5A0.0152 (5)0.0153 (5)0.0194 (5)0.0006 (4)0.0112 (4)0.0006 (4)
C6A0.0138 (4)0.0137 (4)0.0160 (5)0.0003 (3)0.0083 (4)0.0005 (3)
C7A0.0148 (5)0.0140 (4)0.0176 (5)0.0002 (4)0.0090 (4)0.0006 (4)
C8A0.0156 (5)0.0145 (5)0.0218 (5)0.0011 (4)0.0112 (4)0.0011 (4)
C9A0.0154 (5)0.0151 (5)0.0173 (5)0.0011 (4)0.0098 (4)0.0008 (4)
C10A0.0152 (5)0.0146 (4)0.0175 (5)0.0006 (4)0.0101 (4)0.0005 (4)
C11A0.0190 (5)0.0202 (5)0.0148 (5)0.0088 (4)0.0101 (4)0.0015 (4)
C12A0.0209 (5)0.0164 (5)0.0215 (5)0.0020 (4)0.0129 (5)0.0015 (4)
C13A0.0174 (5)0.0219 (5)0.0209 (5)0.0030 (4)0.0116 (4)0.0003 (4)
C14A0.0213 (6)0.0143 (5)0.0279 (6)0.0023 (4)0.0119 (5)0.0006 (4)
O1B0.0205 (4)0.0174 (4)0.0298 (5)0.0028 (3)0.0168 (4)0.0038 (3)
C1B0.0170 (5)0.0199 (5)0.0190 (5)0.0017 (4)0.0119 (4)0.0008 (4)
C2B0.0167 (5)0.0215 (5)0.0189 (5)0.0002 (4)0.0115 (4)0.0022 (4)
C3B0.0175 (5)0.0176 (5)0.0194 (5)0.0010 (4)0.0107 (4)0.0010 (4)
C4B0.0197 (5)0.0168 (5)0.0219 (5)0.0005 (4)0.0141 (5)0.0004 (4)
C5B0.0165 (5)0.0166 (5)0.0187 (5)0.0003 (4)0.0115 (4)0.0008 (4)
C6B0.0138 (4)0.0158 (5)0.0152 (5)0.0003 (4)0.0080 (4)0.0005 (4)
C7B0.0159 (5)0.0165 (5)0.0163 (5)0.0001 (4)0.0091 (4)0.0014 (4)
C8B0.0165 (5)0.0165 (5)0.0211 (5)0.0008 (4)0.0102 (4)0.0011 (4)
C9B0.0173 (5)0.0168 (5)0.0178 (5)0.0009 (4)0.0114 (4)0.0011 (4)
C14B0.0298 (7)0.0177 (5)0.0329 (7)0.0015 (5)0.0199 (6)0.0025 (5)
C10B0.0174 (5)0.0150 (5)0.0181 (5)0.0006 (4)0.0114 (4)0.0005 (4)
S1B0.0161 (3)0.0176 (3)0.0211 (3)0.0007 (2)0.0113 (2)0.00100 (19)
C11B0.0206 (15)0.0193 (16)0.0244 (14)0.0032 (9)0.0153 (13)0.0004 (10)
C12B0.039 (2)0.0147 (19)0.0362 (18)0.0053 (13)0.0265 (15)0.0024 (13)
C13B0.0156 (15)0.0183 (16)0.0184 (15)0.0019 (12)0.0096 (12)0.0020 (12)
S1C0.0211 (7)0.0134 (6)0.0288 (6)0.0016 (4)0.0181 (6)0.0005 (4)
Geometric parameters (Å, º) top
S1A—C13A1.7014 (13)C2B—C3B1.3945 (18)
S1A—C10A1.7271 (12)C2B—H2BA0.9300
O1A—C7A1.2260 (14)C3B—C4B1.3959 (17)
C1A—C2A1.3970 (17)C3B—C14B1.5056 (18)
C1A—C6A1.3987 (16)C4B—C5B1.3940 (17)
C1A—H1AA0.9300C4B—H4BA0.9300
C2A—C3A1.3946 (17)C5B—C6B1.3997 (16)
C2A—H2AA0.9300C5B—H5BA0.9300
C3A—C4A1.3979 (17)C6B—C7B1.4903 (16)
C3A—C14A1.5064 (17)C7B—C8B1.4803 (17)
C4A—C5A1.3939 (16)C8B—C9B1.3406 (17)
C4A—H4AA0.9300C8B—H8BA0.9300
C5A—C6A1.3995 (16)C9B—C10B1.4482 (16)
C5A—H5AA0.9300C9B—H9BA0.9300
C6A—C7A1.4962 (16)C14B—H14D0.9600
C7A—C8A1.4794 (16)C14B—H14E0.9600
C8A—C9A1.3411 (16)C14B—H14F0.9600
C8A—H8AA0.9300C10B—C11B1.365 (4)
C9A—C10A1.4468 (16)C10B—C11C1.394 (5)
C9A—H9AA0.9300C10B—S1C1.7172 (18)
C10A—C11A1.4219 (17)C10B—S1B1.7320 (14)
C11A—C12A1.4452 (17)S1B—C13B1.630 (6)
C11A—H11A0.9300C11B—C12B1.436 (8)
C12A—C13A1.3628 (18)C11B—H11B0.9300
C12A—H12A0.9300C12B—C13B1.395 (9)
C13A—H13A0.9300C12B—H12B0.9300
C14A—H14A0.9600C13B—H13B0.9300
C14A—H14B0.9600S1C—C13C1.672 (10)
C14A—H14C0.9600C11C—C12C1.561 (14)
O1B—C7B1.2264 (15)C11C—H11C0.9300
C1B—C2B1.3927 (17)C12C—C13C1.274 (13)
C1B—C6B1.4011 (16)C12C—H12C0.9300
C1B—H1BA0.9300C13C—H13C0.9300
C13A—S1A—C10A92.16 (6)C5B—C4B—C3B120.92 (11)
C2A—C1A—C6A120.46 (11)C5B—C4B—H4BA119.5
C2A—C1A—H1AA119.8C3B—C4B—H4BA119.5
C6A—C1A—H1AA119.8C4B—C5B—C6B120.08 (11)
C3A—C2A—C1A120.58 (11)C4B—C5B—H5BA120.0
C3A—C2A—H2AA119.7C6B—C5B—H5BA120.0
C1A—C2A—H2AA119.7C5B—C6B—C1B119.03 (11)
C2A—C3A—C4A118.76 (11)C5B—C6B—C7B119.74 (10)
C2A—C3A—C14A120.43 (11)C1B—C6B—C7B121.20 (10)
C4A—C3A—C14A120.80 (11)O1B—C7B—C8B121.89 (11)
C5A—C4A—C3A120.97 (11)O1B—C7B—C6B121.18 (11)
C5A—C4A—H4AA119.5C8B—C7B—C6B116.93 (10)
C3A—C4A—H4AA119.5C9B—C8B—C7B121.84 (11)
C4A—C5A—C6A120.14 (11)C9B—C8B—H8BA119.1
C4A—C5A—H5AA119.9C7B—C8B—H8BA119.1
C6A—C5A—H5AA119.9C8B—C9B—C10B124.59 (11)
C1A—C6A—C5A119.04 (10)C8B—C9B—H9BA117.7
C1A—C6A—C7A121.18 (10)C10B—C9B—H9BA117.7
C5A—C6A—C7A119.78 (10)C3B—C14B—H14D109.5
O1A—C7A—C8A121.87 (11)C3B—C14B—H14E109.5
O1A—C7A—C6A121.20 (10)H14D—C14B—H14E109.5
C8A—C7A—C6A116.92 (10)C3B—C14B—H14F109.5
C9A—C8A—C7A122.40 (11)H14D—C14B—H14F109.5
C9A—C8A—H8AA118.8H14E—C14B—H14F109.5
C7A—C8A—H8AA118.8C11B—C10B—C11C102.1 (3)
C8A—C9A—C10A125.51 (11)C11B—C10B—C9B128.0 (2)
C8A—C9A—H9AA117.2C11C—C10B—C9B129.9 (2)
C10A—C9A—H9AA117.2C11B—C10B—S1C8.8 (2)
C11A—C10A—C9A126.12 (11)C11C—C10B—S1C110.8 (2)
C11A—C10A—S1A111.79 (9)C9B—C10B—S1C119.26 (10)
C9A—C10A—S1A122.03 (9)C11B—C10B—S1B110.34 (19)
C10A—C11A—C12A109.61 (11)C11C—C10B—S1B8.3 (2)
C10A—C11A—H11A125.2C9B—C10B—S1B121.67 (9)
C12A—C11A—H11A125.2S1C—C10B—S1B119.07 (9)
C13A—C12A—C11A113.60 (11)C13B—S1B—C10B93.1 (2)
C13A—C12A—H12A123.2C10B—C11B—C12B112.6 (3)
C11A—C12A—H12A123.2C10B—C11B—H11B123.7
C12A—C13A—S1A112.84 (9)C12B—C11B—H11B123.7
C12A—C13A—H13A123.6C13B—C12B—C11B110.2 (5)
S1A—C13A—H13A123.6C13B—C12B—H12B124.9
C3A—C14A—H14A109.5C11B—C12B—H12B124.9
C3A—C14A—H14B109.5C12B—C13B—S1B113.7 (5)
H14A—C14A—H14B109.5C12B—C13B—H13B123.1
C3A—C14A—H14C109.5S1B—C13B—H13B123.1
H14A—C14A—H14C109.5C13C—S1C—C10B93.7 (3)
H14B—C14A—H14C109.5C10B—C11C—C12C108.5 (5)
C2B—C1B—C6B120.44 (11)C10B—C11C—H11C125.8
C2B—C1B—H1BA119.8C12C—C11C—H11C125.8
C6B—C1B—H1BA119.8C13C—C12C—C11C111.4 (10)
C1B—C2B—C3B120.63 (11)C13C—C12C—H12C124.3
C1B—C2B—H2BA119.7C11C—C12C—H12C124.3
C3B—C2B—H2BA119.7C12C—C13C—S1C115.6 (9)
C2B—C3B—C4B118.88 (11)C12C—C13C—H13C122.2
C2B—C3B—C14B119.49 (11)S1C—C13C—H13C122.2
C4B—C3B—C14B121.63 (12)
C6A—C1A—C2A—C3A1.96 (18)C2B—C1B—C6B—C7B177.04 (11)
C1A—C2A—C3A—C4A1.90 (18)C5B—C6B—C7B—O1B24.10 (17)
C1A—C2A—C3A—C14A177.42 (11)C1B—C6B—C7B—O1B153.77 (12)
C2A—C3A—C4A—C5A0.10 (18)C5B—C6B—C7B—C8B156.31 (11)
C14A—C3A—C4A—C5A179.22 (11)C1B—C6B—C7B—C8B25.82 (16)
C3A—C4A—C5A—C6A1.66 (18)O1B—C7B—C8B—C9B24.62 (19)
C2A—C1A—C6A—C5A0.18 (17)C6B—C7B—C8B—C9B154.96 (12)
C2A—C1A—C6A—C7A179.79 (11)C7B—C8B—C9B—C10B179.75 (11)
C4A—C5A—C6A—C1A1.61 (17)C8B—C9B—C10B—C11B179.9 (3)
C4A—C5A—C6A—C7A178.43 (11)C8B—C9B—C10B—C11C1.7 (3)
C1A—C6A—C7A—O1A149.22 (12)C8B—C9B—C10B—S1C179.02 (12)
C5A—C6A—C7A—O1A30.74 (17)C8B—C9B—C10B—S1B0.98 (18)
C1A—C6A—C7A—C8A31.95 (16)C11B—C10B—S1B—C13B0.6 (3)
C5A—C6A—C7A—C8A148.09 (11)C11C—C10B—S1B—C13B2.5 (14)
O1A—C7A—C8A—C9A16.07 (19)C9B—C10B—S1B—C13B178.7 (2)
C6A—C7A—C8A—C9A165.11 (11)S1C—C10B—S1B—C13B1.3 (2)
C7A—C8A—C9A—C10A176.72 (11)C11C—C10B—C11B—C12B0.5 (5)
C8A—C9A—C10A—C11A179.89 (12)C9B—C10B—C11B—C12B179.3 (4)
C8A—C9A—C10A—S1A2.99 (18)S1C—C10B—C11B—C12B175.9 (18)
C13A—S1A—C10A—C11A0.42 (10)S1B—C10B—C11B—C12B0.0 (5)
C13A—S1A—C10A—C9A177.92 (10)C10B—C11B—C12B—C13B0.9 (7)
C9A—C10A—C11A—C12A177.57 (11)C11B—C12B—C13B—S1B1.4 (8)
S1A—C10A—C11A—C12A0.20 (13)C10B—S1B—C13B—C12B1.2 (5)
C10A—C11A—C12A—C13A0.21 (15)C11B—C10B—S1C—C13C1.9 (15)
C11A—C12A—C13A—S1A0.54 (15)C11C—C10B—S1C—C13C1.8 (4)
C10A—S1A—C13A—C12A0.55 (11)C9B—C10B—S1C—C13C177.6 (4)
C6B—C1B—C2B—C3B0.87 (19)S1B—C10B—S1C—C13C2.4 (4)
C1B—C2B—C3B—C4B0.18 (19)C11B—C10B—C11C—C12C0.7 (6)
C1B—C2B—C3B—C14B179.70 (12)C9B—C10B—C11C—C12C179.4 (5)
C2B—C3B—C4B—C5B1.27 (19)S1C—C10B—C11C—C12C0.1 (6)
C14B—C3B—C4B—C5B178.61 (12)S1B—C10B—C11C—C12C176.3 (17)
C3B—C4B—C5B—C6B1.31 (19)C10B—C11C—C12C—C13C2.7 (12)
C4B—C5B—C6B—C1B0.24 (18)C11C—C12C—C13C—S1C4.1 (13)
C4B—C5B—C6B—C7B178.15 (11)C10B—S1C—C13C—C12C3.6 (10)
C2B—C1B—C6B—C5B0.84 (18)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8A—H8AA···S1A0.932.783.165 (2)105
C8B—H8BA···S1B0.932.753.141 (2)106
 

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