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The title compound, C22H19Cl4NO11, possesses normal geometrical parameters, although one methyl group is disordered over two positions. A short inter­molecular Cl...O contact appears to play a significant role in stabilizing the crystal packing.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604236X/hb2166sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680604236X/hb2166Isup2.hkl
Contains datablock I

CCDC reference: 627683

Key indicators

  • Single-crystal X-ray study
  • T = 113 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in main residue
  • R factor = 0.052
  • wR factor = 0.111
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT431_ALERT_2_B Short Inter HL..A Contact Cl4 .. O10 .. 2.85 Ang.
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.10 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.26 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.55 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.95 Ratio PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 23.70 Deg. C22' -C21 -C22 1.555 1.555 1.555
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 4543 Count of symmetry unique reflns 2723 Completeness (_total/calc) 166.84% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1820 Fraction of Friedel pairs measured 0.668 Are heavy atom types Z>Si present yes PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5 = . R
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku, 1997); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: CrystalStructure (Rigaku, 1997).

1,3,4,6-Tetra-O-acetyl-2-deoxy-2-tetrachlorophthalimido-α-D-glucopyranoside top
Crystal data top
C22H19Cl4NO11F(000) = 1256
Mr = 615.18Dx = 1.544 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71070 Å
Hall symbol: P 2ac 2abCell parameters from 5215 reflections
a = 5.5347 (13) Åθ = 1.3–27.9°
b = 18.7090 (17) ŵ = 0.51 mm1
c = 25.559 (2) ÅT = 113 K
V = 2646.7 (7) Å3Prism, colorless
Z = 40.12 × 0.03 × 0.02 mm
Data collection top
Rigaku Saturn CCD
diffractometer
4543 independent reflections
Radiation source: rotating anode4012 reflections with I > 2σ(I)
Confocal monochromatorRint = 0.070
Detector resolution: 7.31 pixels mm-1θmax = 25.0°, θmin = 1.4°
ω scansh = 56
Absorption correction: multi-scan
(Jacobson, 1998)
k = 2222
Tmin = 0.942, Tmax = 0.990l = 2930
13419 measured reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.052 w = 1/[σ2(Fo2) + (0.0423P)2 + 0.0259P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.111(Δ/σ)max = 0.002
S = 1.10Δρmax = 0.62 e Å3
4543 reflectionsΔρmin = 0.29 e Å3
359 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
20 restraintsExtinction coefficient: 0.0086 (7)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 1830 Friedel Pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.08 (7)
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*/UeqOcc. (<1)
Cl10.0999 (2)0.25960 (6)0.26558 (4)0.0305 (3)
Cl20.2216 (2)0.28690 (6)0.14682 (4)0.0326 (3)
Cl30.6488 (2)0.20728 (6)0.09421 (4)0.0320 (3)
Cl40.9602 (2)0.09856 (6)0.15824 (4)0.0294 (3)
O10.6193 (5)0.16352 (13)0.43770 (10)0.0216 (7)
O20.7329 (6)0.25975 (16)0.39067 (14)0.0447 (9)
O30.3013 (5)0.15479 (15)0.35018 (11)0.0265 (7)
O40.9773 (5)0.05538 (15)0.27726 (11)0.0269 (7)
O50.5260 (5)0.03406 (13)0.35507 (10)0.0191 (6)
O60.1435 (6)0.05813 (15)0.37933 (11)0.0279 (7)
O70.4809 (5)0.06025 (14)0.47074 (11)0.0220 (7)
O80.7232 (6)0.15695 (14)0.47500 (11)0.0275 (7)
O90.9213 (7)0.04926 (15)0.57087 (12)0.0454 (10)
O101.1163 (7)0.0364 (2)0.61413 (13)0.0487 (10)
O110.9218 (5)0.08564 (14)0.46071 (10)0.0255 (7)
N10.6675 (6)0.10302 (17)0.32719 (12)0.0178 (8)
C10.8212 (8)0.1228 (2)0.41837 (15)0.0214 (10)
H10.94470.15610.40350.026*
C20.7440 (8)0.06957 (19)0.37625 (14)0.0179 (9)
H20.89130.04090.36760.022*
C30.5594 (8)0.0166 (2)0.39729 (15)0.0189 (9)
H30.40420.04100.40630.023*
C40.6689 (8)0.0199 (2)0.44505 (15)0.0201 (10)
H40.80430.05220.43440.024*
C50.7575 (9)0.0355 (2)0.48487 (14)0.0207 (10)
H50.61670.06160.50030.025*
C60.9002 (9)0.0006 (2)0.52757 (16)0.0298 (11)
H6A0.81660.04470.53910.036*
H6B1.06260.01390.51450.036*
C70.5968 (9)0.2323 (2)0.42147 (17)0.0308 (11)
C80.3796 (9)0.2658 (2)0.44545 (18)0.0358 (12)
H8A0.42370.31230.46040.054*
H8B0.31680.23470.47310.054*
H8C0.25530.27260.41860.054*
C90.4579 (9)0.1434 (2)0.31868 (16)0.0234 (10)
C100.4734 (8)0.1661 (2)0.26232 (15)0.0206 (10)
C110.3306 (8)0.2143 (2)0.23529 (16)0.0227 (10)
C120.3884 (8)0.2271 (2)0.18257 (16)0.0245 (10)
C130.5812 (8)0.1909 (2)0.15856 (16)0.0257 (10)
C140.7239 (8)0.1428 (2)0.18696 (16)0.0214 (10)
C150.6681 (8)0.1325 (2)0.23965 (16)0.0206 (10)
C160.7999 (8)0.0913 (2)0.28044 (15)0.0202 (10)
C170.3083 (8)0.0649 (2)0.34911 (16)0.0226 (10)
C180.2952 (9)0.1062 (2)0.29893 (17)0.0304 (11)
H18A0.23170.15420.30590.046*
H18B0.45720.11010.28370.046*
H18C0.18820.08150.27430.046*
C190.5306 (9)0.1297 (2)0.48354 (15)0.0225 (10)
C200.3194 (8)0.1621 (2)0.51029 (16)0.0260 (11)
H20A0.35300.21260.51760.039*
H20B0.17690.15840.48770.039*
H20C0.28890.13680.54320.039*
C211.0344 (12)0.0227 (3)0.61315 (18)0.0516 (17)
C221.006 (5)0.0757 (6)0.6585 (4)0.058 (4)0.70 (4)
H22A0.83650.07760.66930.087*0.70 (4)
H22B1.05880.12330.64720.087*0.70 (4)
H22C1.10580.06000.68810.087*0.70 (4)
C22'1.116 (8)0.0776 (12)0.6527 (11)0.036 (6)0.30 (4)
H22D1.21960.05470.67890.054*0.30 (4)
H22E0.97450.09840.67010.054*0.30 (4)
H22F1.20680.11550.63490.054*0.30 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cl10.0286 (7)0.0330 (6)0.0298 (6)0.0077 (5)0.0006 (5)0.0043 (5)
Cl20.0350 (7)0.0352 (6)0.0276 (6)0.0005 (5)0.0076 (5)0.0106 (5)
Cl30.0368 (8)0.0423 (7)0.0167 (5)0.0051 (5)0.0009 (5)0.0046 (5)
Cl40.0336 (7)0.0340 (6)0.0205 (5)0.0021 (5)0.0070 (5)0.0015 (5)
O10.0256 (18)0.0170 (14)0.0223 (15)0.0024 (14)0.0016 (14)0.0013 (12)
O20.043 (2)0.0294 (18)0.061 (2)0.0050 (17)0.018 (2)0.0147 (17)
O30.0234 (18)0.0341 (16)0.0219 (16)0.0035 (14)0.0052 (15)0.0023 (13)
O40.0241 (19)0.0310 (17)0.0255 (16)0.0092 (15)0.0037 (15)0.0005 (13)
O50.0191 (17)0.0204 (14)0.0179 (14)0.0032 (12)0.0010 (13)0.0035 (12)
O60.0198 (18)0.0328 (17)0.0310 (17)0.0034 (14)0.0056 (15)0.0024 (14)
O70.0210 (17)0.0220 (15)0.0231 (15)0.0012 (13)0.0004 (14)0.0058 (12)
O80.029 (2)0.0230 (15)0.0309 (17)0.0034 (15)0.0028 (16)0.0023 (14)
O90.087 (3)0.0223 (16)0.0265 (17)0.0013 (19)0.024 (2)0.0019 (13)
O100.055 (3)0.046 (2)0.045 (2)0.003 (2)0.023 (2)0.0117 (17)
O110.0339 (19)0.0205 (14)0.0222 (15)0.0017 (15)0.0035 (15)0.0023 (12)
N10.017 (2)0.0191 (16)0.0171 (17)0.0038 (15)0.0024 (15)0.0041 (14)
C10.026 (3)0.017 (2)0.021 (2)0.0002 (18)0.001 (2)0.0038 (17)
C20.022 (2)0.020 (2)0.0115 (19)0.0017 (19)0.0016 (19)0.0038 (16)
C30.018 (2)0.019 (2)0.019 (2)0.0015 (18)0.0021 (19)0.0014 (16)
C40.019 (3)0.021 (2)0.020 (2)0.0000 (18)0.003 (2)0.0018 (17)
C50.028 (3)0.020 (2)0.014 (2)0.001 (2)0.003 (2)0.0007 (16)
C60.040 (3)0.027 (2)0.022 (2)0.001 (2)0.005 (2)0.0013 (19)
C70.041 (3)0.020 (2)0.031 (3)0.004 (2)0.001 (3)0.000 (2)
C80.042 (3)0.023 (2)0.042 (3)0.008 (2)0.005 (3)0.007 (2)
C90.029 (3)0.023 (2)0.019 (2)0.003 (2)0.002 (2)0.0018 (18)
C100.022 (3)0.025 (2)0.015 (2)0.0031 (19)0.000 (2)0.0013 (17)
C110.024 (3)0.023 (2)0.022 (2)0.0050 (19)0.001 (2)0.0027 (18)
C120.026 (3)0.026 (2)0.022 (2)0.001 (2)0.005 (2)0.0040 (18)
C130.029 (3)0.030 (2)0.017 (2)0.009 (2)0.000 (2)0.0027 (18)
C140.020 (3)0.021 (2)0.023 (2)0.0040 (19)0.003 (2)0.0003 (17)
C150.019 (3)0.023 (2)0.020 (2)0.0029 (18)0.001 (2)0.0003 (17)
C160.018 (3)0.023 (2)0.020 (2)0.004 (2)0.0023 (19)0.0009 (18)
C170.028 (3)0.021 (2)0.019 (2)0.0013 (19)0.006 (2)0.0047 (18)
C180.031 (3)0.029 (2)0.031 (2)0.003 (2)0.010 (2)0.001 (2)
C190.031 (3)0.023 (2)0.013 (2)0.003 (2)0.006 (2)0.0005 (17)
C200.028 (3)0.023 (2)0.027 (2)0.006 (2)0.000 (2)0.0023 (19)
C210.088 (5)0.038 (3)0.028 (3)0.015 (3)0.033 (3)0.004 (2)
C220.082 (9)0.056 (5)0.036 (4)0.021 (6)0.025 (6)0.004 (4)
C22'0.042 (10)0.037 (8)0.029 (8)0.004 (7)0.018 (8)0.003 (6)
Geometric parameters (Å, º) top
Cl1—C111.717 (4)C5—H51.0000
Cl2—C121.714 (4)C6—H6A0.9900
Cl3—C131.714 (4)C6—H6B0.9900
Cl4—C141.712 (5)C7—C81.488 (6)
O1—C71.358 (5)C8—H8A0.9800
O1—C11.440 (5)C8—H8B0.9800
O2—C71.204 (5)C8—H8C0.9800
O3—C91.202 (5)C9—C101.504 (5)
O4—C161.193 (5)C10—C151.376 (6)
O5—C171.344 (5)C10—C111.384 (6)
O5—C31.448 (4)C11—C121.406 (6)
O6—C171.202 (5)C12—C131.405 (6)
O7—C191.367 (5)C13—C141.401 (6)
O7—C41.443 (5)C14—C151.395 (6)
O8—C191.202 (5)C15—C161.487 (6)
O9—C211.344 (5)C17—C181.500 (6)
O9—C61.453 (5)C18—H18A0.9800
O10—C211.196 (6)C18—H18B0.9800
O11—C11.402 (5)C18—H18C0.9800
O11—C51.445 (5)C19—C201.484 (6)
N1—C91.401 (5)C20—H20A0.9800
N1—C161.419 (5)C20—H20B0.9800
N1—C21.464 (5)C20—H20C0.9800
C1—C21.528 (5)C21—C22'1.511 (10)
C1—H11.0000C21—C221.533 (8)
C2—C31.521 (5)C22—H22A0.9800
C2—H21.0000C22—H22B0.9800
C3—C41.525 (5)C22—H22C0.9800
C3—H31.0000C22'—H22D0.9800
C4—C51.534 (5)C22'—H22E0.9800
C4—H41.0000C22'—H22F0.9800
C5—C61.508 (6)
C7—O1—C1117.9 (3)N1—C9—C10104.7 (4)
C17—O5—C3118.7 (3)C15—C10—C11122.3 (4)
C19—O7—C4117.4 (3)C15—C10—C9108.6 (4)
C21—O9—C6114.4 (3)C11—C10—C9129.0 (4)
C1—O11—C5113.7 (3)C10—C11—C12117.4 (4)
C9—N1—C16112.3 (3)C10—C11—Cl1121.4 (3)
C9—N1—C2127.1 (3)C12—C11—Cl1121.1 (3)
C16—N1—C2120.4 (3)C13—C12—C11120.6 (4)
O11—C1—O1107.8 (3)C13—C12—Cl2119.4 (3)
O11—C1—C2109.4 (3)C11—C12—Cl2120.0 (3)
O1—C1—C2111.7 (3)C14—C13—C12120.8 (4)
O11—C1—H1109.3C14—C13—Cl3119.3 (3)
O1—C1—H1109.3C12—C13—Cl3119.9 (3)
C2—C1—H1109.3C15—C14—C13117.7 (4)
N1—C2—C3112.8 (3)C15—C14—Cl4121.1 (3)
N1—C2—C1113.9 (3)C13—C14—Cl4121.2 (3)
C3—C2—C1111.3 (3)C10—C15—C14121.1 (4)
N1—C2—H2106.0C10—C15—C16109.0 (3)
C3—C2—H2106.0C14—C15—C16129.8 (4)
C1—C2—H2106.0O4—C16—N1124.7 (4)
O5—C3—C2104.4 (3)O4—C16—C15130.4 (4)
O5—C3—C4110.7 (3)N1—C16—C15104.9 (3)
C2—C3—C4107.9 (3)O6—C17—O5124.2 (4)
O5—C3—H3111.2O6—C17—C18124.5 (4)
C2—C3—H3111.2O5—C17—C18111.2 (4)
C4—C3—H3111.2C17—C18—H18A109.5
O7—C4—C3108.2 (3)C17—C18—H18B109.5
O7—C4—C5106.4 (3)H18A—C18—H18B109.5
C3—C4—C5110.8 (3)C17—C18—H18C109.5
O7—C4—H4110.5H18A—C18—H18C109.5
C3—C4—H4110.5H18B—C18—H18C109.5
C5—C4—H4110.5O8—C19—O7122.6 (4)
O11—C5—C6105.7 (3)O8—C19—C20127.5 (4)
O11—C5—C4110.9 (3)O7—C19—C20109.9 (4)
C6—C5—C4110.1 (3)C19—C20—H20A109.5
O11—C5—H5110.0C19—C20—H20B109.5
C6—C5—H5110.0H20A—C20—H20B109.5
C4—C5—H5110.0C19—C20—H20C109.5
O9—C6—C5107.7 (3)H20A—C20—H20C109.5
O9—C6—H6A110.2H20B—C20—H20C109.5
C5—C6—H6A110.2O10—C21—O9122.3 (4)
O9—C6—H6B110.2O10—C21—C22'120.1 (13)
C5—C6—H6B110.2O9—C21—C22'115.3 (12)
H6A—C6—H6B108.5O10—C21—C22128.4 (7)
O2—C7—O1123.1 (4)O9—C21—C22108.8 (7)
O2—C7—C8126.5 (4)C22'—C21—C2223.7 (11)
O1—C7—C8110.4 (4)C21—C22—H22A109.5
C7—C8—H8A109.5C21—C22—H22B109.5
C7—C8—H8B109.5C21—C22—H22C109.5
H8A—C8—H8B109.5C21—C22'—H22D109.5
C7—C8—H8C109.5C21—C22'—H22E109.5
H8A—C8—H8C109.5H22D—C22'—H22E109.5
H8B—C8—H8C109.5C21—C22'—H22F109.5
O3—C9—N1126.1 (4)H22D—C22'—H22F109.5
O3—C9—C10129.2 (4)H22E—C22'—H22F109.5
C5—O11—C1—O161.6 (4)O3—C9—C10—C1110.8 (7)
C5—O11—C1—C260.0 (4)N1—C9—C10—C11170.8 (4)
C7—O1—C1—O11135.4 (3)C15—C10—C11—C121.2 (6)
C7—O1—C1—C2104.4 (4)C9—C10—C11—C12178.5 (4)
C9—N1—C2—C358.6 (5)C15—C10—C11—Cl1176.0 (3)
C16—N1—C2—C3116.0 (4)C9—C10—C11—Cl11.3 (6)
C9—N1—C2—C169.6 (5)C10—C11—C12—C131.3 (6)
C16—N1—C2—C1115.9 (4)Cl1—C11—C12—C13178.5 (3)
O11—C1—C2—N1171.9 (3)C10—C11—C12—Cl2179.2 (3)
O1—C1—C2—N168.8 (4)Cl1—C11—C12—Cl22.0 (5)
O11—C1—C2—C359.2 (4)C11—C12—C13—C141.8 (6)
O1—C1—C2—C360.0 (4)Cl2—C12—C13—C14178.7 (3)
C17—O5—C3—C2148.1 (3)C11—C12—C13—Cl3180.0 (3)
C17—O5—C3—C495.9 (4)Cl2—C12—C13—Cl30.5 (5)
N1—C2—C3—O556.6 (4)C12—C13—C14—C150.2 (6)
C1—C2—C3—O5173.9 (3)Cl3—C13—C14—C15178.0 (3)
N1—C2—C3—C4174.4 (3)C12—C13—C14—Cl4179.7 (3)
C1—C2—C3—C456.1 (4)Cl3—C13—C14—Cl41.5 (5)
C19—O7—C4—C3131.0 (3)C11—C10—C15—C143.3 (6)
C19—O7—C4—C5109.9 (4)C9—C10—C15—C14178.9 (4)
O5—C3—C4—O776.6 (4)C11—C10—C15—C16173.2 (4)
C2—C3—C4—O7169.7 (3)C9—C10—C15—C164.5 (5)
O5—C3—C4—C5167.1 (3)C13—C14—C15—C102.7 (6)
C2—C3—C4—C553.4 (4)Cl4—C14—C15—C10177.8 (3)
C1—O11—C5—C6177.8 (3)C13—C14—C15—C16173.0 (4)
C1—O11—C5—C458.5 (4)Cl4—C14—C15—C166.5 (6)
O7—C4—C5—O11171.7 (3)C9—N1—C16—O4175.8 (4)
C3—C4—C5—O1154.3 (5)C2—N1—C16—O40.5 (6)
O7—C4—C5—C671.7 (4)C9—N1—C16—C154.0 (4)
C3—C4—C5—C6171.0 (4)C2—N1—C16—C15179.3 (3)
C21—O9—C6—C5176.7 (4)C10—C15—C16—O4179.6 (4)
O11—C5—C6—O975.8 (4)C14—C15—C16—O43.4 (7)
C4—C5—C6—O9164.3 (4)C10—C15—C16—N10.6 (4)
C1—O1—C7—O22.3 (6)C14—C15—C16—N1176.7 (4)
C1—O1—C7—C8179.8 (3)C3—O5—C17—O66.9 (6)
C16—N1—C9—O3171.9 (4)C3—O5—C17—C18170.9 (3)
C2—N1—C9—O33.0 (7)C4—O7—C19—O81.3 (5)
C16—N1—C9—C106.6 (4)C4—O7—C19—C20179.1 (3)
C2—N1—C9—C10178.5 (3)C6—O9—C21—O102.0 (8)
O3—C9—C10—C15171.6 (4)C6—O9—C21—C22'165 (2)
N1—C9—C10—C156.8 (4)C6—O9—C21—C22170.5 (11)
 

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