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In the crystal structure of [Ba(C9H4INO4S)(H2O)3]·H2O, the asymmetric unit contains a Ba2+ ion, an 8-hydroxy-7-iodo­quinoline-5-sulfonate anion, three coordinated water mol­ecules and an uncoordinated water mol­ecule. The Ba2+ ion has a nine-coordinate monocapped antiprismatic geometry, formed by four O atoms of three different sulfonate groups, the chelating N and O atoms of the oxine ring, and three water mol­ecules. Each sulfonate group bridges three neighbouring Ba2+ ions. The organic ligands are stacked over one another, each pair of adjacent members of the stack being related by inversion symmetry. These stacks are crosslinked by Ba2+ ions, leading to a three-dimensional network, which is further stabilized by O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803024322/cf6290sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803024322/cf6290Isup2.hkl
Contains datablock I

CCDC reference: 227758

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • H-atom completeness 34%
  • R factor = 0.077
  • wR factor = 0.236
  • Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.87 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O4W PLAT707_ALERT_1_A D...A Calc 13.859(14), Rep 2.849(12), Dev.. 786.43 Sigma O2W -O1 1.555 1.655 PLAT707_ALERT_1_A D...A Calc 14.910(13), Rep 3.151(11), Dev.. 904.54 Sigma O2W -O3 1.555 1.655 PLAT707_ALERT_1_A D...A Calc 18.925(13), Rep 2.788(12), Dev.. 1241.31 Sigma O1W -O4 1.555 1.545 PLAT707_ALERT_1_A D...A Calc 22.033(14), Rep 2.793(11), Dev.. 1374.29 Sigma O2W -O4 1.555 1.645 PLAT707_ALERT_1_A D...A Calc 32.68(2), Rep 2.834(13), Dev.. 1492.30 Sigma O4W -O2W 1.555 2.757 PLAT707_ALERT_1_A D...A Calc 31.08(2), Rep 2.918(17), Dev.. 1408.10 Sigma O4W -O3W 1.555 2.757 PLAT707_ALERT_1_A D...A Calc 32.68(2), Rep 2.834(13), Dev.. 1492.30 Sigma O2W -O4W 1.555 2.757
Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 7.075 Test value = 5.600 REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 28.30 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 3329 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3825 Completeness (_total/calc) 87.03% PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.46 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 7.07 e/A   3 PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O4W = 2.79 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O2W .. O4W = 2.83 Ang.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.208 0.318 Tmin and Tmax expected: 0.169 0.318 RR = 1.228 Please check that your absorption correction is appropriate. CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 558.43 TEST: Calculate formula weight from _atom_site_* atom mass num sum S 32.07 1.00 32.07 O 16.00 8.00 127.99 N 14.01 1.00 14.01 I 126.90 1.00 126.90 Ba 137.33 1.00 137.33 H 1.01 4.00 4.03 C 12.01 9.00 108.10 Calculated formula weight 550.43 DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 558.43 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.23 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Ba PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C9 H12 Ba1 I1 N1 O8 S1 Atom count from the _atom_site data: C9 H4 Ba1 I1 N1 O8 S1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C9 H12 Ba I N O8 S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 18.00 18.00 0.00 H 24.00 8.00 16.00 Ba 2.00 2.00 0.00 I 2.00 2.00 0.00 N 2.00 2.00 0.00 O 16.00 16.00 0.00 S 2.00 2.00 0.00
9 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 15 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1997); software used to prepare material for publication: SHELXL97.

triaqua(µ-8-hydroxy-7-iodoquinoline-5-sulfonato)barium(II) monohydrate top
Crystal data top
[Ba(C9H4INO4S)(H2O)3]·H2OZ = 2
Mr = 558.43F(000) = 524
Triclinic, P1Dx = 2.422 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 7.600 (3) ÅCell parameters from 8112 reflections
b = 10.089 (2) Åθ = 2.0–28.3°
c = 10.261 (3) ŵ = 4.78 mm1
α = 89.60 (3)°T = 293 K
β = 77.52 (2)°Plate, yellow
γ = 85.63 (3)°0.39 × 0.33 × 0.24 mm
V = 765.9 (4) Å3
Data collection top
Bruker SMART CCD
diffractometer
3329 independent reflections
Radiation source: fine-focus sealed tube2911 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.043
ω scansθmax = 28.3°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 109
Tmin = 0.208, Tmax = 0.318k = 1213
8112 measured reflectionsl = 1313
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)] = 0.077Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.236H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.1968P)2]
3329 reflections(Δ/σ)max < 0.001
190 parametersΔρmax = 7.08 e Å3
0 restraintsΔρmin = 1.59 e Å3
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.21121 (7)0.92337 (5)0.39398 (5)0.0303 (2)
I0.32111 (12)0.33865 (7)0.07916 (6)0.0498 (3)
S0.3150 (3)0.8091 (2)0.3729 (2)0.0304 (6)
O10.3810 (13)0.8384 (8)0.2322 (7)0.054 (3)
O1W0.0178 (12)1.1026 (8)0.2534 (8)0.051 (3)
O20.1351 (10)0.8744 (7)0.4271 (8)0.044 (2)
O2W0.4442 (11)1.0756 (8)0.2494 (8)0.049 (3)
O30.4380 (9)0.8485 (6)0.4549 (7)0.0366 (19)
O3W0.1231 (14)0.8705 (9)0.1178 (9)0.064 (3)
O40.2479 (9)0.2279 (6)0.3826 (7)0.0347 (19)
N10.1980 (11)0.3596 (8)0.6200 (7)0.034 (2)
C20.1797 (16)0.4225 (10)0.7354 (9)0.042 (3)
C30.2018 (18)0.5533 (11)0.7480 (11)0.048 (3)
C40.2424 (14)0.6310 (10)0.6316 (9)0.039 (3)
C50.2994 (12)0.6365 (8)0.3817 (9)0.029 (2)
C60.3141 (13)0.5643 (8)0.2654 (8)0.032 (3)
C70.2961 (13)0.4321 (9)0.2624 (9)0.032 (3)
C80.2591 (12)0.3568 (9)0.3805 (8)0.029 (2)
C90.2604 (12)0.5684 (8)0.5067 (8)0.028 (2)
C100.2388 (11)0.4293 (8)0.5045 (7)0.026 (2)
O4W0.2312 (17)0.8859 (15)0.0091 (11)0.107 (5)
H20.14970.37350.81320.051*
H30.19050.59150.83190.057*
H40.25690.72140.63740.046*
H60.33760.60910.18470.038*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.0340 (4)0.0272 (4)0.0312 (4)0.0070 (2)0.0087 (2)0.0029 (2)
I0.0850 (6)0.0405 (5)0.0258 (4)0.0138 (4)0.0130 (3)0.0001 (3)
S0.0385 (11)0.0245 (10)0.0295 (10)0.0072 (8)0.0087 (9)0.0043 (8)
O10.094 (7)0.039 (4)0.029 (3)0.021 (4)0.007 (4)0.007 (3)
O1W0.062 (5)0.050 (4)0.043 (4)0.019 (4)0.013 (4)0.006 (3)
O20.044 (4)0.042 (4)0.052 (4)0.011 (3)0.025 (3)0.013 (3)
O2W0.055 (5)0.044 (4)0.045 (4)0.004 (3)0.005 (3)0.011 (3)
O30.042 (4)0.033 (3)0.039 (3)0.012 (3)0.015 (3)0.009 (3)
O3W0.090 (7)0.055 (5)0.047 (5)0.015 (5)0.013 (5)0.003 (4)
O40.050 (4)0.027 (3)0.031 (3)0.009 (3)0.015 (3)0.002 (2)
N10.048 (4)0.035 (4)0.021 (3)0.009 (3)0.007 (3)0.011 (3)
C20.073 (7)0.039 (5)0.016 (4)0.014 (5)0.010 (4)0.002 (3)
C30.070 (7)0.041 (6)0.032 (5)0.018 (5)0.006 (5)0.002 (4)
C40.049 (5)0.037 (5)0.031 (4)0.009 (4)0.008 (4)0.002 (4)
C50.035 (4)0.022 (4)0.029 (4)0.004 (3)0.005 (3)0.003 (3)
C60.047 (5)0.027 (4)0.022 (4)0.006 (4)0.007 (4)0.006 (3)
C70.043 (5)0.029 (4)0.025 (4)0.010 (4)0.009 (3)0.001 (3)
C80.036 (4)0.031 (4)0.021 (4)0.008 (3)0.009 (3)0.003 (3)
C90.031 (4)0.031 (4)0.023 (4)0.002 (3)0.006 (3)0.001 (3)
C100.030 (4)0.032 (4)0.015 (3)0.007 (3)0.003 (3)0.001 (3)
O4W0.098 (9)0.155 (12)0.051 (6)0.038 (8)0.006 (6)0.033 (7)
Geometric parameters (Å, º) top
Ba—O1W2.782 (9)N1—C21.323 (12)
Ba—O22.734 (8)N1—C101.363 (10)
Ba—O2W2.896 (8)C2—C31.353 (15)
Ba—O3W2.813 (9)C3—C41.414 (14)
Ba—O3i2.766 (7)C4—C91.408 (12)
Ba—O4ii2.721 (7)C5—C61.382 (12)
Ba—N1ii2.853 (8)C5—C91.435 (12)
Ba—O2iii2.926 (8)C6—C71.352 (12)
Ba—O3iii2.995 (7)C7—C81.413 (12)
I—C72.074 (9)C8—C101.445 (11)
S—O11.458 (7)C9—C101.426 (11)
S—O21.467 (8)C2—H20.930
S—O31.463 (7)C3—H30.930
S—C51.755 (8)C4—H40.930
O4—C81.309 (11)C6—H60.930
I···O1Wiv3.630 (9)O3W···O2W3.147 (13)
I···O43.248 (7)O3W···O1W3.104 (13)
I···O3Wv3.558 (10)O3W···O4W2.699 (17)
I···H2vi3.275O3W···Iv3.558 (10)
S···H42.802O4···I3.248 (7)
O1···O2Wvii2.849 (12)O4···O1Wiv2.789 (11)
O1···O4W2.792 (14)O4···O3xi3.240 (10)
O1W···O3W3.104 (13)O4···O2Wxii2.794 (11)
O1W···Iviii3.630 (9)O4···N12.723 (10)
O1W···O23.097 (11)O4W···O3Wix2.919 (17)
O1W···C4iii3.279 (13)O4W···O2Wix2.834 (14)
O1W···O4viii2.789 (11)O4W···O12.792 (14)
O1W···O2iii3.237 (11)O4W···O3W2.699 (17)
O2···C43.385 (12)O1···H62.429
O2···O1W3.097 (11)O1W···H4iii2.687
O2···O1Wiii3.237 (11)O2···H42.915
O2W···O3i3.151 (10)O3···H42.484
O2W···O3W3.147 (13)O3W···H2ii2.568
O2W···O3iii3.146 (11)N1···O42.723 (10)
O2W···Si3.447 (9)C4···O33.097 (12)
O2W···O1i2.849 (12)C4···O1Wiii3.279 (13)
O2W···O4Wix2.834 (14)C4···O23.385 (12)
O2W···O4x2.794 (11)H2···Ixiii3.275
O3···O2Wiii3.146 (11)H2···O3Wii2.568
O3···C43.097 (12)H4···S2.802
O3···O2Wvii3.151 (10)H4···O32.484
O3···O4xi3.240 (10)H4···O1Wiii2.687
O3W···C2ii3.323 (13)H4···O22.915
O3W···O4Wix2.919 (17)H6···O12.429
O1W—Ba—O268.3 (2)O2—S—C5108.3 (4)
O1W—Ba—O2W77.4 (2)O3—S—C5109.8 (4)
O1W—Ba—O3W67.4 (3)Ba—O2—S146.3 (5)
O1W—Ba—O3i144.9 (2)Ba—O2—Baiii109.1 (2)
O1W—Ba—O4ii140.0 (2)Baiii—O2—S102.6 (4)
O1W—Ba—N1ii131.0 (2)Bavii—O3—S133.0 (4)
O1W—Ba—O2iii69.0 (2)Baiii—O3—S99.7 (3)
O1W—Ba—O3iii89.2 (2)Bavii—O3—Baiii106.4 (2)
O2—Ba—O2W145.4 (2)Baii—O4—C8124.8 (5)
O2—Ba—O3W94.7 (3)C2—N1—C10119.1 (8)
O2—Ba—O3i146.8 (2)Baii—N1—C2121.2 (6)
O2—Ba—O4ii76.2 (2)Baii—N1—C10118.9 (5)
O2—Ba—N1ii82.9 (2)N1—C2—C3124.4 (9)
O2—Ba—O2iii70.9 (2)C2—C3—C4119.0 (10)
O2—Ba—O3iii118.2 (2)C3—C4—C9118.4 (9)
O2W—Ba—O3W66.9 (3)S—C5—C6119.3 (7)
O2W—Ba—O3i67.6 (2)S—C5—C9122.1 (6)
O2W—Ba—O4ii137.7 (2)C6—C5—C9118.5 (7)
O2W—Ba—N1ii118.2 (2)C5—C6—C7123.6 (8)
O2iii—Ba—O2W101.7 (2)I—C7—C6118.8 (6)
O2W—Ba—O3iii64.5 (2)I—C7—C8119.4 (6)
O3i—Ba—O3W100.0 (3)C6—C7—C8121.8 (8)
O3W—Ba—O4ii135.0 (2)O4—C8—C7124.0 (8)
O3W—Ba—N1ii76.9 (2)O4—C8—C10119.6 (7)
O2iii—Ba—O3W136.4 (3)C7—C8—C10116.3 (8)
O3iii—Ba—O3W129.5 (2)C4—C9—C5123.8 (8)
O3i—Ba—O4ii72.4 (2)C4—C9—C10118.0 (7)
O3i—Ba—N1ii71.8 (2)C5—C9—C10118.2 (7)
O2iii—Ba—O3i114.6 (2)N1—C10—C8117.4 (7)
O3i—Ba—O3iii73.64 (19)N1—C10—C9121.0 (7)
O4ii—Ba—N1ii58.4 (2)C8—C10—C9121.6 (7)
O2iii—Ba—O4ii82.7 (2)N1—C2—H2117.8
O3iii—Ba—O4ii91.79 (19)C3—C2—H2117.8
O2iii—Ba—N1ii137.5 (2)C2—C3—H3120.5
O3iii—Ba—N1ii139.8 (2)C4—C3—H3120.5
O2iii—Ba—O3iii47.3 (2)C3—C4—H4120.8
O1—S—O2112.5 (5)C9—C4—H4120.7
O1—S—O3111.9 (5)C5—C6—H6118.2
O1—S—C5106.1 (4)C7—C6—H6118.2
O2—S—O3108.3 (4)
O1W—Ba—O2—S84.5 (8)O3—S—O2—Baiii14.3 (4)
O1W—Ba—O2—Baiii74.3 (3)C5—S—O2—Ba67.2 (8)
O2W—Ba—O2—S76.0 (9)C5—S—O2—Baiii133.2 (4)
O2W—Ba—O2—Baiii82.9 (5)O1—S—O3—Bavii12.7 (6)
O3W—Ba—O2—S21.1 (8)O1—S—O3—Baiii110.7 (4)
O3W—Ba—O2—Baiii137.8 (3)O2—S—O3—Bavii137.2 (5)
O3i—Ba—O2—S95.1 (8)O2—S—O3—Baiii13.8 (4)
O3i—Ba—O2—Baiii106.0 (4)C5—S—O3—Bavii104.8 (5)
O4ii—Ba—O2—S114.2 (8)C5—S—O3—Baiii131.8 (4)
O4ii—Ba—O2—Baiii86.9 (3)O1—S—C5—C612.0 (10)
N1ii—Ba—O2—S55.0 (8)O1—S—C5—C9172.1 (8)
N1ii—Ba—O2—Baiii146.1 (3)O2—S—C5—C6109.0 (8)
O2iii—Ba—O2—S158.9 (8)O2—S—C5—C967.0 (9)
O2iii—Ba—O2—Baiii0.0 (2)O3—S—C5—C6133.0 (8)
O3iii—Ba—O2—S161.3 (7)O3—S—C5—C951.0 (9)
O3iii—Ba—O2—Baiii2.4 (3)Baii—O4—C8—C7173.4 (7)
O1W—Ba—O3i—Si57.2 (6)Baii—O4—C8—C104.5 (12)
O2—Ba—O3i—Si122.3 (5)C10—N1—C2—C31.2 (18)
O2W—Ba—O3i—Si52.3 (5)Baii—N1—C2—C3168.7 (10)
O3W—Ba—O3i—Si7.5 (5)C2—N1—C10—C8179.5 (9)
O1W—Ba—O4ii—C8ii124.0 (7)C2—N1—C10—C90.5 (14)
O2—Ba—O4ii—C8ii96.4 (7)Baii—N1—C10—C89.4 (10)
O2W—Ba—O4ii—C8ii92.2 (7)Baii—N1—C10—C9170.6 (6)
O3W—Ba—O4ii—C8ii13.7 (9)N1—C2—C3—C42 (2)
O1W—Ba—N1ii—C2ii51.2 (9)C2—C3—C4—C90.8 (18)
O1W—Ba—N1ii—C10ii139.0 (6)C3—C4—C9—C100.8 (15)
O2—Ba—N1ii—C2ii104.1 (8)C3—C4—C9—C5179.3 (10)
O2—Ba—N1ii—C10ii86.0 (7)C9—C5—C6—C70.9 (15)
O2W—Ba—N1ii—C2ii46.8 (9)S—C5—C6—C7177.0 (8)
O2W—Ba—N1ii—C10ii123.1 (6)C6—C5—C9—C4179.9 (10)
O3W—Ba—N1ii—C2ii7.6 (8)S—C5—C9—C44.0 (14)
O3W—Ba—N1ii—C10ii177.5 (7)S—C5—C9—C10176.0 (7)
O1W—Ba—O2iii—Baiii73.4 (3)C6—C5—C9—C100.0 (13)
O1W—Ba—O2iii—Siii118.5 (4)C5—C6—C7—I179.8 (8)
O2—Ba—O2iii—Baiii0.0 (2)C5—C6—C7—C80.4 (16)
O2—Ba—O2iii—Siii168.2 (4)I—C7—C8—C10178.4 (6)
O2W—Ba—O2iii—Baiii144.9 (3)I—C7—C8—O43.6 (13)
O2W—Ba—O2iii—Siii47.0 (4)C6—C7—C8—O4177.1 (9)
O3W—Ba—O2iii—Baiii76.2 (4)C6—C7—C8—C100.9 (14)
O3W—Ba—O2iii—Siii115.6 (4)O4—C8—C10—N13.7 (13)
O1W—Ba—O3iii—Siii70.6 (3)C7—C8—C10—C91.8 (13)
O2—Ba—O3iii—Siii5.8 (4)O4—C8—C10—C9176.3 (8)
O2W—Ba—O3iii—Siii147.0 (4)C7—C8—C10—N1178.2 (8)
O3W—Ba—O3iii—Siii130.0 (4)C4—C9—C10—N11.4 (13)
O1—S—O2—Ba49.7 (9)C5—C9—C10—C81.3 (13)
O1—S—O2—Baiii109.9 (4)C4—C9—C10—C8178.6 (9)
O3—S—O2—Ba173.8 (7)C5—C9—C10—N1178.7 (8)
Symmetry codes: (i) x1, y, z; (ii) x, y+1, z+1; (iii) x, y+2, z+1; (iv) x, y1, z; (v) x, y+1, z; (vi) x, y, z1; (vii) x+1, y, z; (viii) x, y+1, z; (ix) x, y+2, z; (x) x1, y+1, z; (xi) x+1, y+1, z+1; (xii) x+1, y1, z; (xiii) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H2···O3Wii0.932.573.323 (13)139
C4—H4···O30.932.483.097 (12)124
C6—H6···O10.932.432.855 (12)108
O2w···O1vii2.849 (12)
O2w···O3vii3.151 (11)
O1w···O4iv2.788 (12)
O2w···O4xii2.793 (11)
O4w···O2wxiv2.834 (13)
O4w···O3wxiv2.918 (17)
O2w···O4wxiv2.834 (13)
O4w···O12.792 (16)
O4w···O3w2.699 (17)
O1w···O3w3.104 (13)
O2w···O3w3.147 (12)
O1w···O23.097 (11)
Symmetry codes: (ii) x, y+1, z+1; (iv) x, y1, z; (vii) x+1, y, z; (xii) x+1, y1, z; (xiv) x+2, y, z+2.
 

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