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The title complex, [Cu2(NAA)4(DMSO)2]·2(HNAA)·2DMSO [NAA = α-naphthyl­acetate (C12H9O2) and DMSO = di­methyl sulfoxide (C2H6OS)], consists of a centrosymmetric dinuclear cage unit, in which two CuII atoms are separated by 2.626 (1) Å and bridged by four bidentate carboxyl­ate groups of naphthyl­acetates, with an average Cu—O distance of 1.961 (2) Å. Each CuII atom has a five-coordinate square-pyramidal environment with the di­methyl sulfoxide mol­ecule at the apical position. The Cu—O bond length to the DMSO mol­ecule is 2.160 (2) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015284/cv6332sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015284/cv6332Isup2.hkl
Contains datablock I

CCDC reference: 245270

Key indicators

  • Single-crystal X-ray study
  • T = 130 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.070
  • wR factor = 0.136
  • Data-to-parameter ratio = 19.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.78 Ratio PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C36
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLEASE PROVIDE; software used to prepare material for publication: SHELXL97.

Tetrakis(µ-α-naphthylacetato-κ2O:O')bis[(dimethyl sulfoxide-κO)copper(II)]–α-naphthylacetic acid–dimethyl sulfoxide (1/2/2) top
Crystal data top
[Cu2(C12H9O2)4(C2H6OS)2]·2C12H10O2·2C2H6OSF(000) = 1620
Mr = 1552.76Dx = 1.419 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 8025 reflections
a = 12.367 (4) Åθ = 0.9–28.3°
b = 13.192 (4) ŵ = 0.77 mm1
c = 22.682 (7) ÅT = 130 K
β = 100.905 (3)°Cube, blue
V = 3634 (2) Å30.30 × 0.20 × 0.10 mm
Z = 2
Data collection top
MERCURY CCD (2x2 bin mode)
diffractometer
8999 independent reflections
Radiation source: fine-focus sealed tube7677 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.053
Detector resolution: 14.6306 pixels mm-1θmax = 28.3°, θmin = 2.2°
dtprofit.ref scansh = 1616
Absorption correction: multi-scan
(Blessing, 1995, 1997)
k = 1715
Tmin = 0.831, Tmax = 0.926l = 3028
29703 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)] = 0.070Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.136H atoms treated by a mixture of independent and constrained refinement
S = 1.18 w = 1/[σ2(Fo2) + (0.0375P)2 + 5.2231P]
where P = (Fo2 + 2Fc2)/3
8999 reflections(Δ/σ)max < 0.001
463 parametersΔρmax = 0.71 e Å3
0 restraintsΔρmin = 0.48 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
Cu10.10667 (3)0.51509 (3)0.007282 (17)0.01682 (10)
S10.34858 (7)0.61011 (6)0.01466 (4)0.02472 (18)
S20.37426 (7)0.72230 (6)0.13177 (4)0.0279 (2)
O10.10956 (19)0.47915 (18)0.09213 (10)0.0271 (5)
O20.07294 (19)0.54488 (19)0.07880 (10)0.0290 (5)
O30.06986 (18)0.65490 (16)0.02514 (11)0.0269 (5)
O40.11248 (18)0.37120 (17)0.01162 (12)0.0303 (6)
O50.28033 (18)0.55015 (17)0.02227 (11)0.0244 (5)
O60.4789 (2)0.0135 (2)0.15966 (13)0.0372 (7)
H6B0.466 (4)0.072 (3)0.164 (2)0.045 (13)*
O70.6459 (3)0.0369 (3)0.2114 (2)0.0892 (16)
O80.4223 (2)0.79862 (18)0.17915 (11)0.0336 (6)
C10.0722 (3)0.4533 (3)0.20107 (15)0.0283 (7)
C20.1330 (3)0.3741 (3)0.21667 (17)0.0409 (10)
H20.10910.30810.21240.049*
C30.2302 (4)0.3899 (4)0.23891 (19)0.0501 (12)
H30.26900.33450.24940.060*
C40.2679 (3)0.4847 (4)0.24520 (18)0.0523 (13)
H40.33170.49390.26060.063*
C50.2108 (3)0.5708 (4)0.22851 (17)0.0425 (10)
C60.2496 (4)0.6702 (4)0.2332 (2)0.0556 (14)
H6A0.31380.68060.24810.067*
C70.1945 (4)0.7512 (4)0.2164 (2)0.0611 (15)
H70.22180.81630.21940.073*
C80.0967 (4)0.7370 (3)0.19457 (18)0.0459 (11)
H80.05940.79270.18330.055*
C90.0557 (3)0.6406 (3)0.18980 (16)0.0335 (8)
H90.00930.63210.17540.040*
C100.1113 (3)0.5547 (3)0.20647 (15)0.0298 (8)
C110.0491 (3)0.1349 (2)0.02880 (16)0.0271 (7)
C120.1172 (3)0.0945 (3)0.07694 (17)0.0314 (8)
H120.10490.10950.11520.038*
C130.2063 (3)0.0303 (3)0.07135 (18)0.0347 (9)
H130.25250.00560.10550.042*
C140.2244 (3)0.0046 (3)0.01592 (19)0.0347 (9)
H140.28280.03780.01220.042*
C150.1539 (3)0.0426 (2)0.03640 (16)0.0266 (7)
C160.1682 (3)0.0160 (3)0.09436 (19)0.0359 (9)
H160.22440.02850.09890.043*
C170.1016 (4)0.0540 (3)0.1439 (2)0.0422 (10)
H170.11310.03560.18180.051*
C180.0154 (3)0.1208 (3)0.13850 (18)0.0373 (9)
H180.02970.14630.17280.045*
C190.0022 (3)0.1485 (3)0.08287 (17)0.0313 (8)
H190.05910.19310.07970.038*
C200.0663 (3)0.1094 (2)0.02928 (16)0.0244 (7)
C210.5123 (3)0.1918 (2)0.13925 (15)0.0253 (7)
C220.4654 (3)0.2570 (3)0.17411 (16)0.0316 (8)
H220.49140.25830.21540.038*
C230.3789 (3)0.3219 (3)0.14881 (18)0.0365 (9)
H230.34750.36460.17360.044*
C240.3404 (3)0.3232 (3)0.08848 (17)0.0320 (8)
H240.28280.36620.07240.038*
C250.3882 (3)0.2591 (2)0.04993 (15)0.0242 (7)
C260.3529 (3)0.2618 (3)0.01333 (16)0.0285 (8)
H260.29590.30510.03000.034*
C270.4008 (3)0.2021 (3)0.05005 (16)0.0306 (8)
H270.37700.20530.09140.037*
C280.4866 (3)0.1353 (3)0.02528 (17)0.0297 (8)
H280.51990.09510.05040.036*
C290.5209 (3)0.1295 (2)0.03549 (16)0.0252 (7)
H290.57600.08360.05110.030*
C300.4748 (3)0.1917 (2)0.07532 (15)0.0221 (7)
C310.0320 (3)0.4349 (3)0.17714 (15)0.0295 (8)
H31A0.05320.36450.18390.035*
H31B0.09040.47630.19970.035*
C320.0217 (3)0.4586 (2)0.11057 (14)0.0219 (7)
C330.0454 (3)0.2045 (2)0.03606 (18)0.0306 (8)
H33A0.11160.18140.00950.037*
H33B0.05760.19880.07690.037*
C340.0274 (3)0.3157 (2)0.02284 (14)0.0225 (7)
C350.6058 (3)0.1239 (3)0.16856 (17)0.0312 (8)
H35A0.66020.12250.14280.037*
H35B0.64040.15530.20610.037*
C360.5788 (3)0.0157 (3)0.18177 (16)0.0290 (7)
C370.2637 (3)0.7113 (3)0.04867 (19)0.0348 (9)
H37A0.29770.74320.07860.052*
H37B0.25470.76010.01860.052*
H37C0.19300.68510.06720.052*
C380.3488 (4)0.5363 (3)0.07993 (18)0.0398 (9)
H38A0.27470.51720.09720.060*
H38B0.39240.47650.06940.060*
H38C0.37950.57520.10850.060*
C390.2526 (3)0.6746 (3)0.15268 (17)0.0352 (8)
H39A0.22750.61610.12880.053*
H39B0.19650.72590.14620.053*
H39C0.26800.65600.19430.053*
C400.4560 (3)0.6110 (3)0.14888 (18)0.0374 (9)
H40A0.46240.59500.19070.056*
H40B0.52800.62260.14010.056*
H40C0.42170.55550.12500.056*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.01654 (18)0.01465 (18)0.01970 (19)0.00115 (14)0.00453 (14)0.00017 (14)
S10.0185 (4)0.0265 (4)0.0302 (4)0.0009 (3)0.0072 (3)0.0008 (3)
S20.0330 (5)0.0259 (4)0.0240 (4)0.0020 (3)0.0033 (4)0.0011 (3)
O10.0245 (12)0.0335 (13)0.0234 (12)0.0006 (10)0.0046 (10)0.0040 (10)
O20.0230 (12)0.0440 (15)0.0203 (12)0.0051 (10)0.0053 (10)0.0024 (10)
O30.0242 (12)0.0167 (11)0.0410 (15)0.0017 (9)0.0090 (11)0.0024 (10)
O40.0219 (12)0.0187 (12)0.0504 (16)0.0030 (9)0.0071 (11)0.0069 (10)
O50.0195 (11)0.0246 (12)0.0302 (13)0.0015 (9)0.0080 (10)0.0034 (9)
O60.0350 (14)0.0260 (13)0.0455 (16)0.0063 (12)0.0057 (12)0.0088 (12)
O70.0408 (19)0.053 (2)0.160 (4)0.0003 (16)0.018 (2)0.058 (2)
O80.0440 (15)0.0249 (13)0.0312 (14)0.0066 (11)0.0056 (12)0.0046 (10)
C10.0316 (18)0.0349 (19)0.0175 (16)0.0031 (15)0.0024 (14)0.0016 (13)
C20.046 (2)0.047 (2)0.028 (2)0.0084 (19)0.0051 (18)0.0125 (17)
C30.046 (3)0.072 (3)0.033 (2)0.020 (2)0.0098 (19)0.013 (2)
C40.031 (2)0.100 (4)0.028 (2)0.012 (2)0.0122 (17)0.004 (2)
C50.029 (2)0.074 (3)0.024 (2)0.003 (2)0.0033 (16)0.0119 (19)
C60.037 (2)0.086 (4)0.041 (3)0.016 (2)0.002 (2)0.029 (2)
C70.067 (3)0.061 (3)0.045 (3)0.030 (3)0.016 (2)0.028 (2)
C80.064 (3)0.037 (2)0.032 (2)0.002 (2)0.003 (2)0.0071 (17)
C90.035 (2)0.037 (2)0.0274 (19)0.0012 (16)0.0031 (16)0.0042 (15)
C100.0260 (18)0.044 (2)0.0199 (17)0.0008 (15)0.0047 (14)0.0020 (14)
C110.0319 (18)0.0154 (15)0.0352 (19)0.0077 (13)0.0097 (15)0.0021 (13)
C120.034 (2)0.0218 (17)0.037 (2)0.0061 (14)0.0050 (16)0.0046 (14)
C130.0275 (19)0.0299 (19)0.041 (2)0.0036 (15)0.0078 (16)0.0032 (16)
C140.0263 (18)0.0226 (18)0.055 (3)0.0045 (14)0.0069 (17)0.0029 (16)
C150.0252 (17)0.0189 (16)0.038 (2)0.0075 (13)0.0118 (15)0.0049 (13)
C160.036 (2)0.0264 (18)0.050 (2)0.0083 (16)0.0194 (18)0.0051 (17)
C170.052 (3)0.036 (2)0.042 (2)0.0124 (19)0.016 (2)0.0077 (17)
C180.046 (2)0.033 (2)0.033 (2)0.0109 (17)0.0064 (18)0.0001 (15)
C190.034 (2)0.0207 (17)0.039 (2)0.0035 (14)0.0070 (16)0.0014 (14)
C200.0240 (17)0.0166 (15)0.0344 (19)0.0074 (12)0.0097 (14)0.0051 (13)
C210.0247 (17)0.0229 (16)0.0276 (18)0.0059 (13)0.0029 (14)0.0031 (13)
C220.041 (2)0.0272 (18)0.0259 (18)0.0046 (15)0.0051 (16)0.0006 (14)
C230.047 (2)0.0247 (18)0.041 (2)0.0043 (16)0.0181 (18)0.0021 (15)
C240.035 (2)0.0242 (18)0.039 (2)0.0112 (15)0.0106 (16)0.0075 (15)
C250.0239 (16)0.0190 (16)0.0301 (18)0.0004 (12)0.0059 (14)0.0047 (13)
C260.0236 (17)0.0264 (18)0.035 (2)0.0010 (14)0.0030 (15)0.0083 (14)
C270.0306 (19)0.034 (2)0.0259 (18)0.0087 (15)0.0028 (15)0.0053 (14)
C280.0310 (19)0.0267 (18)0.035 (2)0.0046 (14)0.0141 (15)0.0005 (14)
C290.0235 (17)0.0204 (16)0.0320 (19)0.0006 (13)0.0061 (14)0.0000 (13)
C300.0224 (16)0.0178 (15)0.0260 (17)0.0014 (12)0.0044 (13)0.0018 (12)
C310.0320 (19)0.0328 (19)0.0230 (18)0.0035 (15)0.0038 (15)0.0040 (14)
C320.0271 (17)0.0171 (15)0.0217 (16)0.0025 (12)0.0047 (13)0.0009 (11)
C330.035 (2)0.0201 (17)0.040 (2)0.0025 (14)0.0150 (16)0.0008 (14)
C340.0284 (17)0.0179 (15)0.0228 (16)0.0017 (13)0.0093 (13)0.0023 (12)
C350.0271 (18)0.0316 (19)0.0314 (19)0.0045 (14)0.0034 (15)0.0060 (15)
C360.0263 (17)0.0313 (18)0.0294 (18)0.0045 (15)0.0051 (14)0.0066 (14)
C370.0295 (19)0.0239 (18)0.051 (2)0.0013 (15)0.0091 (17)0.0108 (16)
C380.051 (2)0.039 (2)0.032 (2)0.0019 (18)0.0155 (18)0.0031 (16)
C390.0304 (19)0.044 (2)0.030 (2)0.0027 (16)0.0034 (16)0.0029 (16)
C400.038 (2)0.034 (2)0.039 (2)0.0060 (16)0.0029 (17)0.0076 (16)
Geometric parameters (Å, º) top
Cu1—O41.950 (2)C13—H130.9300
Cu1—O21.958 (2)C16—C171.357 (6)
Cu1—O31.960 (2)C16—C151.404 (5)
Cu1—O11.976 (2)C16—H160.9300
Cu1—O52.160 (2)C27—C281.411 (5)
Cu1—Cu1i2.6264 (11)C27—H270.9300
S1—O51.519 (2)C22—H220.9300
S1—C381.773 (4)C28—H280.9300
S1—C371.781 (4)C10—C91.413 (5)
O1—C321.265 (4)C10—C51.428 (5)
O4—C341.268 (4)C12—H120.9300
O3—C34i1.255 (4)C33—H33A0.9700
O2—C32i1.254 (4)C33—H33B0.9700
O6—C361.301 (4)C24—H240.9300
O6—H6B0.80 (4)C37—H37A0.9600
O7—C361.188 (4)C37—H37B0.9600
O8—S21.510 (2)C37—H37C0.9600
C25—C261.419 (5)C35—H35A0.9700
C25—C301.427 (4)C35—H35B0.9700
C25—C241.423 (5)C19—C181.370 (5)
C34—O3i1.255 (4)C19—H190.9300
C34—C331.521 (4)C18—C171.407 (6)
C11—C121.356 (5)C18—H180.9300
C11—C201.414 (5)C9—C81.380 (5)
C11—C331.519 (5)C9—H90.9300
C31—C11.509 (5)C7—C61.360 (8)
C31—C321.524 (5)C7—C81.403 (7)
C31—H31A0.9700C7—H70.9300
C31—H31B0.9700C4—C31.353 (7)
C21—C221.368 (5)C4—C51.426 (7)
C21—C301.436 (5)C4—H40.9300
C21—C351.514 (5)C6—C51.407 (7)
C36—C351.509 (5)C6—H6A0.9300
C23—C241.361 (5)C3—C21.404 (6)
C23—C221.406 (5)C3—H30.9300
C23—H230.9300C17—H170.9300
C26—C271.361 (5)C8—H80.9300
C26—H260.9300C2—H20.9300
C32—O2i1.254 (4)C40—S21.783 (4)
C29—C281.366 (5)C40—H40A0.9600
C29—C301.418 (5)C40—H40B0.9600
C29—H290.9300C40—H40C0.9600
C14—C131.361 (6)C39—S21.776 (4)
C14—C151.424 (5)C39—H39A0.9600
C14—H140.9300C39—H39B0.9600
C20—C151.430 (5)C39—H39C0.9600
C20—C191.439 (5)C38—H38A0.9600
C1—C21.372 (5)C38—H38B0.9600
C1—C101.436 (5)C38—H38C0.9600
C13—C121.414 (5)
O4—Cu1—O289.19 (11)C16—C15—C14121.8 (3)
O4—Cu1—O3168.76 (10)C16—C15—C20119.5 (3)
O2—Cu1—O390.18 (11)C14—C15—C20118.7 (3)
O4—Cu1—O189.19 (11)C9—C10—C5118.0 (4)
O2—Cu1—O1168.76 (10)C9—C10—C1122.4 (3)
O3—Cu1—O189.24 (10)C5—C10—C1119.6 (4)
O4—Cu1—O599.56 (9)C11—C12—C13122.6 (4)
O2—Cu1—O597.58 (9)C11—C12—H12118.7
O3—Cu1—O591.65 (9)C13—C12—H12118.7
O1—Cu1—O593.66 (9)C34—C33—C11114.7 (3)
O4—Cu1—Cu1i84.42 (7)C34—C33—H33A108.6
O2—Cu1—Cu1i83.43 (7)C11—C33—H33A108.6
O3—Cu1—Cu1i84.36 (7)C34—C33—H33B108.6
O1—Cu1—Cu1i85.34 (7)C11—C33—H33B108.6
O5—Cu1—Cu1i175.90 (7)H33A—C33—H33B107.6
O5—S1—C38105.26 (17)C23—C24—C25120.3 (3)
O5—S1—C37106.60 (15)C23—C24—H24119.9
C38—S1—C3798.3 (2)C25—C24—H24119.9
C32—O1—Cu1121.0 (2)S1—C37—H37A109.5
C34—O4—Cu1122.9 (2)S1—C37—H37B109.5
C34i—O3—Cu1122.7 (2)H37A—C37—H37B109.5
C32i—O2—Cu1124.4 (2)S1—C37—H37C109.5
S1—O5—Cu1131.64 (14)H37A—C37—H37C109.5
C36—O6—H6B116 (3)H37B—C37—H37C109.5
C26—C25—C30119.2 (3)C36—C35—C21117.9 (3)
C26—C25—C24121.5 (3)C36—C35—H35A107.8
C30—C25—C24119.3 (3)C21—C35—H35A107.8
O3i—C34—O4125.6 (3)C36—C35—H35B107.8
O3i—C34—C33117.7 (3)C21—C35—H35B107.8
O4—C34—C33116.7 (3)H35A—C35—H35B107.2
C12—C11—C20118.5 (3)C18—C19—C20120.8 (3)
C12—C11—C33121.6 (3)C18—C19—H19119.6
C20—C11—C33119.9 (3)C20—C19—H19119.6
C1—C31—C32114.0 (3)C19—C18—C17120.2 (4)
C1—C31—H31A108.7C19—C18—H18119.9
C32—C31—H31A108.7C17—C18—H18119.9
C1—C31—H31B108.7C8—C9—C10120.8 (4)
C32—C31—H31B108.7C8—C9—H9119.6
H31A—C31—H31B107.6C10—C9—H9119.6
C22—C21—C30119.6 (3)C6—C7—C8120.3 (4)
C22—C21—C35119.3 (3)C6—C7—H7119.9
C30—C21—C35121.1 (3)C8—C7—H7119.9
O7—C36—O6123.7 (4)C3—C4—C5120.7 (4)
O7—C36—C35120.6 (3)C3—C4—H4119.6
O6—C36—C35115.7 (3)C5—C4—H4119.6
C24—C23—C22120.8 (3)C7—C6—C5121.0 (4)
C24—C23—H23119.6C7—C6—H6A119.5
C22—C23—H23119.6C5—C6—H6A119.5
C27—C26—C25121.2 (3)C4—C3—C2120.7 (4)
C27—C26—H26119.4C4—C3—H3119.6
C25—C26—H26119.4C2—C3—H3119.6
O2i—C32—O1125.8 (3)C16—C17—C18120.7 (4)
O2i—C32—C31117.1 (3)C16—C17—H17119.7
O1—C32—C31117.2 (3)C18—C17—H17119.7
C28—C29—C30121.7 (3)C9—C8—C7120.3 (4)
C28—C29—H29119.2C9—C8—H8119.8
C30—C29—H29119.2C7—C8—H8119.8
C29—C30—C25117.7 (3)C1—C2—C3121.8 (4)
C29—C30—C21123.5 (3)C1—C2—H2119.1
C25—C30—C21118.7 (3)C3—C2—H2119.1
C13—C14—C15120.1 (3)C6—C5—C10119.6 (4)
C13—C14—H14120.0C6—C5—C4121.9 (4)
C15—C14—H14120.0C10—C5—C4118.5 (4)
C11—C20—C15120.2 (3)S2—C40—H40A109.5
C11—C20—C19122.3 (3)S2—C40—H40B109.5
C15—C20—C19117.6 (3)H40A—C40—H40B109.5
C2—C1—C10118.5 (4)S2—C40—H40C109.5
C2—C1—C31121.1 (4)H40A—C40—H40C109.5
C10—C1—C31120.3 (3)H40B—C40—H40C109.5
C14—C13—C12119.9 (3)S2—C39—H39A109.5
C14—C13—H13120.0S2—C39—H39B109.5
C12—C13—H13120.0H39A—C39—H39B109.5
C17—C16—C15121.3 (4)S2—C39—H39C109.5
C17—C16—H16119.4H39A—C39—H39C109.5
C15—C16—H16119.4H39B—C39—H39C109.5
C26—C27—C28119.9 (3)S1—C38—H38A109.5
C26—C27—H27120.0S1—C38—H38B109.5
C28—C27—H27120.0H38A—C38—H38B109.5
C21—C22—C23121.3 (3)S1—C38—H38C109.5
C21—C22—H22119.3H38A—C38—H38C109.5
C23—C22—H22119.3H38B—C38—H38C109.5
C29—C28—C27120.2 (3)O8—S2—C39106.59 (17)
C29—C28—H28119.9O8—S2—C40105.26 (16)
C27—C28—H28119.9C39—S2—C4097.14 (19)
Symmetry code: (i) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6B···O8ii0.80 (4)1.84 (4)2.635 (4)172 (4)
Symmetry code: (ii) x, y1, z.
 

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