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The structure of the title compound, C28H38O18S, has been determined. The torsion angles of the glycosidic linkage in the non-reducing disaccharide, [varphi]H and [varphi]H', have values of 3 and 53°, respectively. The latter torsion angle is in agreement with the exo-anomeric effect, whereas the former shows an eclipsed conformation. Both glyco­pyran­osyl residues adopt a slightly distorted chair conformation.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100003681/os1094sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100003681/os1094Isup2.hkl
Contains datablock I

CCDC reference: 146062

Computing details top

Data collection: Expose (Stoe & Cie, 1997); cell refinement: Cell (Stoe & Cie, 1997); data reduction: Integrate (Stoe & Cie, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: PLATON98 (Spek, 1998).

Octa-O-acetyl β,β-thio-Trehalose top
Crystal data top
C28H38O18SF(000) = 732
Mr = 694.64Dx = 1.339 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 14.463 (4) ÅCell parameters from 1068 reflections
b = 5.805 (2) Åθ = 2.0–25.9°
c = 20.927 (7) ŵ = 0.17 mm1
β = 101.27 (4)°T = 293 K
V = 1723.0 (10) Å3Prism, colourless
Z = 20.20 × 0.05 × 0.05 mm
Data collection top
STOE IPDS
diffractometer
2091 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.103
Graphite monochromatorθmax = 25.9°, θmin = 2.0°
Detector resolution: 6.0 pixels mm-1h = 1717
area detector scansk = 76
13406 measured reflectionsl = 2525
6524 independent reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.055 w = 1/[σ2(Fo2)]
wR(F2) = 0.124(Δ/σ)max = 0.001
S = 1.32Δρmax = 0.81 e Å3
6524 reflectionsΔρmin = 1.34 e Å3
425 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
116 restraintsExtinction coefficient: 0.0095 (8)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.02 (18)
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
S0.53792 (12)0.4249 (4)0.68600 (10)0.0639 (7)
C10.6308 (4)0.2266 (15)0.6828 (3)0.055 (2)
H10.60450.07640.66740.066*
C20.6983 (4)0.3110 (15)0.6394 (3)0.053 (2)
H20.72520.46130.65410.064*
O20.6499 (3)0.3200 (10)0.5710 (2)0.0550 (14)
C210.6223 (5)0.542 (2)0.5472 (4)0.061 (2)
O210.6331 (4)0.7011 (12)0.5815 (3)0.083 (2)
C220.5764 (5)0.5254 (19)0.4769 (3)0.086 (3)
H210.57860.36880.46250.129*
H220.60920.62270.45170.129*
H230.51190.57420.47150.129*
C30.7766 (4)0.1301 (14)0.6394 (3)0.053 (2)
H30.75200.00590.61390.063*
O30.8468 (3)0.2486 (9)0.6102 (2)0.0572 (14)
C310.8995 (6)0.118 (2)0.5751 (5)0.075 (3)
O310.8904 (4)0.0818 (16)0.5661 (3)0.096 (2)
C320.9683 (5)0.279 (2)0.5518 (4)0.120 (4)
H310.95740.43410.56460.180*
H320.95950.27120.50520.180*
H331.03160.23450.57080.180*
C40.8234 (4)0.0629 (15)0.7093 (3)0.053 (2)
H40.86700.18400.72910.063*
O40.8731 (3)0.1557 (9)0.7093 (2)0.0605 (16)
C410.9717 (5)0.1506 (19)0.7223 (5)0.076 (3)
O411.0126 (3)0.0264 (13)0.7275 (4)0.105 (2)
C421.0083 (5)0.3871 (16)0.7228 (4)0.085 (3)
H410.95680.49420.71700.128*
H421.04990.41640.76370.128*
H431.04220.40510.68800.128*
C50.7494 (4)0.0126 (15)0.7526 (3)0.056 (2)
H50.71370.12570.73610.067*
C60.7913 (5)0.0212 (17)0.8230 (3)0.070 (3)
H6A0.74200.03050.84840.084*
H6B0.82800.16210.82930.084*
O60.8525 (3)0.1815 (11)0.8432 (2)0.0716 (17)
C610.8970 (7)0.191 (3)0.9078 (5)0.093 (3)
O610.8818 (6)0.0370 (19)0.9434 (3)0.160 (4)
C620.9567 (5)0.394 (2)0.9218 (4)0.108 (4)
H610.95490.48020.88240.162*
H621.02030.34750.93900.162*
H630.93410.48880.95310.162*
O50.6860 (3)0.2049 (10)0.7472 (2)0.0569 (15)
C1'0.4740 (4)0.2558 (16)0.7339 (3)0.058 (2)
H1'0.50780.11130.74640.070*
C2'0.4616 (4)0.3865 (15)0.7951 (3)0.056 (2)
H2'0.44000.54440.78450.067*
O2'0.5507 (3)0.3852 (10)0.8402 (2)0.0622 (15)
C21'0.5953 (6)0.590 (2)0.8574 (4)0.066 (3)
O21'0.5645 (4)0.7743 (12)0.8374 (3)0.087 (2)
C22'0.6854 (4)0.5497 (18)0.9038 (4)0.082 (3)
H21'0.69300.38790.91270.123*
H22'0.68470.63120.94360.123*
H23'0.73690.60410.88510.123*
C3'0.3934 (4)0.2574 (14)0.8317 (4)0.055 (2)
H3'0.42410.11940.85310.066*
O3'0.3752 (3)0.4253 (10)0.8816 (3)0.0650 (14)
C31'0.3818 (6)0.354 (2)0.9449 (5)0.077 (3)
O31'0.3996 (5)0.1564 (14)0.9602 (3)0.113 (3)
C32'0.3624 (6)0.546 (2)0.9868 (4)0.101 (3)
H31'0.35220.68480.96160.152*
H32'0.41520.56611.02210.152*
H33'0.30710.51121.00400.152*
C4'0.3017 (4)0.1933 (16)0.7878 (4)0.061 (2)
H4'0.26280.32930.77390.073*
O4'0.2525 (3)0.0275 (10)0.8212 (2)0.0700 (17)
C41'0.1832 (6)0.111 (2)0.8524 (5)0.078 (3)
O41'0.1598 (4)0.3051 (14)0.8488 (4)0.096 (2)
C42'0.1448 (5)0.0890 (19)0.8855 (4)0.105 (4)
H41'0.17860.22670.87900.158*
H42'0.07910.10920.86710.158*
H43'0.15240.05830.93130.158*
C5'0.3267 (4)0.0615 (16)0.7287 (3)0.062 (2)
H5'0.36250.07750.74430.074*
C6'0.2385 (5)0.007 (2)0.6775 (4)0.099 (4)
H6A'0.19490.09260.69820.119*
H6B'0.20660.13040.65790.119*
O6'0.2673 (5)0.1426 (18)0.6295 (4)0.143 (4)
C61'0.2379 (8)0.333 (3)0.6172 (7)0.114 (4)
O61'0.1890 (8)0.415 (2)0.6486 (8)0.304 (9)
C62'0.2739 (5)0.4741 (18)0.5692 (4)0.095 (3)
H61'0.24380.62220.56590.143*
H62'0.34080.49340.58290.143*
H63'0.26070.39900.52760.143*
O5'0.3831 (3)0.2069 (11)0.6965 (2)0.0666 (16)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S0.0488 (10)0.0704 (18)0.0754 (15)0.0045 (11)0.0194 (10)0.0039 (14)
C10.039 (3)0.073 (7)0.054 (4)0.003 (4)0.012 (3)0.002 (5)
C20.036 (3)0.068 (6)0.055 (4)0.000 (3)0.009 (3)0.001 (4)
O20.058 (3)0.060 (4)0.044 (3)0.009 (3)0.006 (2)0.001 (3)
C210.045 (4)0.065 (7)0.075 (6)0.003 (5)0.015 (4)0.007 (5)
O210.077 (4)0.058 (5)0.106 (5)0.003 (4)0.003 (3)0.003 (4)
C220.079 (5)0.113 (9)0.060 (5)0.019 (6)0.001 (4)0.013 (5)
C30.044 (4)0.060 (6)0.059 (4)0.006 (3)0.024 (3)0.004 (4)
O30.049 (3)0.067 (4)0.059 (3)0.007 (3)0.021 (2)0.002 (3)
C310.056 (5)0.098 (8)0.078 (7)0.001 (6)0.033 (5)0.016 (7)
O310.096 (4)0.099 (6)0.102 (5)0.009 (5)0.042 (4)0.015 (6)
C320.102 (6)0.158 (10)0.123 (8)0.053 (7)0.078 (6)0.039 (8)
C40.047 (4)0.049 (6)0.066 (5)0.003 (4)0.020 (3)0.003 (4)
O40.039 (2)0.063 (5)0.079 (4)0.008 (2)0.011 (2)0.002 (3)
C410.044 (4)0.081 (7)0.100 (7)0.011 (4)0.008 (5)0.003 (7)
O410.055 (4)0.069 (5)0.184 (7)0.006 (3)0.008 (4)0.012 (5)
C420.054 (5)0.067 (6)0.135 (8)0.021 (4)0.023 (5)0.006 (7)
C50.050 (4)0.067 (7)0.055 (4)0.003 (4)0.018 (3)0.004 (4)
C60.063 (5)0.094 (8)0.050 (4)0.005 (5)0.004 (4)0.009 (5)
O60.066 (3)0.095 (5)0.052 (3)0.001 (3)0.005 (3)0.002 (3)
C610.078 (6)0.138 (11)0.057 (6)0.008 (6)0.003 (5)0.011 (6)
O610.183 (7)0.180 (10)0.087 (6)0.028 (7)0.046 (5)0.051 (6)
C620.086 (6)0.138 (10)0.094 (7)0.002 (6)0.001 (5)0.040 (7)
O50.044 (3)0.074 (5)0.052 (3)0.010 (3)0.008 (2)0.006 (3)
C1'0.034 (3)0.078 (7)0.062 (4)0.012 (4)0.007 (3)0.000 (5)
C2'0.040 (3)0.059 (7)0.069 (5)0.008 (4)0.012 (3)0.010 (4)
O2'0.052 (3)0.067 (5)0.065 (3)0.004 (3)0.007 (2)0.003 (3)
C21'0.060 (5)0.072 (7)0.068 (6)0.003 (5)0.019 (4)0.014 (6)
O21'0.078 (4)0.069 (5)0.106 (5)0.008 (4)0.001 (3)0.004 (4)
C22'0.063 (4)0.096 (8)0.084 (6)0.008 (5)0.008 (4)0.007 (6)
C3'0.059 (4)0.036 (6)0.074 (5)0.002 (4)0.021 (4)0.003 (4)
O3'0.065 (3)0.056 (4)0.077 (3)0.003 (3)0.022 (3)0.006 (3)
C31'0.083 (6)0.080 (8)0.074 (6)0.006 (6)0.030 (5)0.001 (6)
O31'0.176 (6)0.084 (6)0.093 (5)0.025 (5)0.059 (5)0.016 (4)
C32'0.133 (7)0.101 (9)0.077 (6)0.014 (7)0.039 (5)0.020 (6)
C4'0.053 (4)0.053 (6)0.080 (5)0.009 (4)0.021 (4)0.005 (4)
O4'0.059 (3)0.065 (4)0.094 (4)0.002 (3)0.035 (3)0.009 (4)
C41'0.059 (5)0.096 (8)0.087 (7)0.006 (6)0.029 (5)0.004 (7)
O41'0.076 (4)0.097 (6)0.125 (6)0.011 (4)0.047 (4)0.001 (5)
C42'0.077 (5)0.130 (9)0.120 (8)0.002 (6)0.046 (5)0.058 (8)
C5'0.057 (4)0.063 (7)0.069 (5)0.016 (4)0.021 (4)0.005 (4)
C6'0.054 (4)0.142 (11)0.105 (7)0.038 (5)0.021 (4)0.048 (7)
O6'0.141 (6)0.169 (9)0.138 (6)0.081 (6)0.073 (5)0.094 (6)
C61'0.084 (7)0.104 (10)0.170 (12)0.002 (7)0.063 (7)0.026 (8)
O61'0.326 (12)0.147 (10)0.55 (2)0.062 (9)0.349 (15)0.085 (12)
C62'0.119 (7)0.083 (9)0.080 (6)0.016 (6)0.012 (5)0.007 (6)
O5'0.040 (2)0.088 (5)0.073 (3)0.016 (3)0.013 (2)0.008 (3)
Geometric parameters (Å, º) top
S—C11.780 (7)C62—H630.9600
S—C1'1.784 (7)C1'—O5'1.420 (6)
C1—C1'2.694 (8)C1'—C2'1.530 (9)
C1—O51.432 (7)C1'—H1'0.9800
C1—C21.537 (8)C2'—O2'1.441 (7)
C1—H10.9800C2'—C3'1.555 (8)
C2—O21.467 (7)C2'—H2'0.9800
C2—C31.545 (9)O2'—C21'1.367 (11)
C2—H20.9800C21'—O21'1.202 (10)
O2—C211.408 (11)C21'—C22'1.484 (10)
C21—O211.164 (10)C22'—H21'0.9600
C21—C221.492 (10)C22'—H22'0.9600
C22—H210.9600C22'—H23'0.9600
C22—H220.9600C3'—O3'1.488 (8)
C22—H230.9600C3'—C4'1.505 (9)
C3—O31.457 (7)C3'—H3'0.9800
C3—C41.537 (9)O3'—C31'1.374 (10)
C3—H30.9800C31'—O31'1.203 (11)
O3—C311.382 (10)C31'—C32'1.480 (13)
C31—O311.180 (10)C32'—H31'0.9600
C31—C321.513 (12)C32'—H32'0.9600
C32—H310.9600C32'—H33'0.9600
C32—H320.9600C4'—O4'1.455 (8)
C32—H330.9600C4'—C5'1.555 (9)
C4—O41.459 (9)C4'—H4'0.9800
C4—C51.558 (8)O4'—C41'1.387 (10)
C4—H40.9800C41'—O41'1.174 (11)
O4—C411.399 (8)C41'—C42'1.512 (13)
C41—O411.180 (10)C42'—H41'0.9600
C41—C421.471 (12)C42'—H42'0.9600
C42—H410.9600C42'—H43'0.9600
C42—H420.9600C5'—O5'1.431 (8)
C42—H430.9600C5'—C6'1.550 (9)
C5—O51.435 (8)C5'—H5'0.9800
C5—C61.493 (8)C6'—O6'1.402 (10)
C5—H50.9800C6'—H6A'0.9700
C6—O61.483 (9)C6'—H6B'0.9700
C6—H6A0.9700O6'—C61'1.193 (13)
C6—H6B0.9700C61'—O61'1.158 (14)
O6—C611.380 (10)C61'—C62'1.469 (13)
C61—O611.210 (12)C62'—H61'0.9600
C61—C621.458 (15)C62'—H62'0.9600
C62—H610.9600C62'—H63'0.9600
C62—H620.9600
C1—S—C1'98.2 (4)C1—O5—C5111.9 (6)
H1'—C1'—C168.8O5'—C1'—C2'108.2 (5)
H1—C1—C1'83.30O5'—C1'—S109.0 (4)
O5—C1—C2106.4 (5)C2'—C1'—S110.9 (6)
O5—C1—S107.9 (5)O5'—C1'—H1'109.6
C2—C1—S112.8 (6)C2'—C1'—H1'109.6
O5—C1—H1109.9S—C1'—H1'109.6
C2—C1—H1109.9O2'—C2'—C1'108.1 (5)
S—C1—H1109.9O2'—C2'—C3'104.3 (5)
O2—C2—C1110.6 (5)C1'—C2'—C3'111.3 (6)
O2—C2—C3103.5 (6)O2'—C2'—H2'111.0
C1—C2—C3109.5 (6)C1'—C2'—H2'111.0
O2—C2—H2111.0C3'—C2'—H2'111.0
C1—C2—H2111.0C21'—O2'—C2'118.9 (7)
C3—C2—H2111.0O21'—C21'—O2'123.9 (9)
C21—O2—C2115.2 (6)O21'—C21'—C22'126.0 (10)
O21—C21—O2120.9 (9)O2'—C21'—C22'110.1 (9)
O21—C21—C22129.7 (11)C21'—C22'—H21'109.5
O2—C21—C22109.4 (9)C21'—C22'—H22'109.5
C21—C22—H21109.5H21'—C22'—H22'109.5
C21—C22—H22109.5C21'—C22'—H23'109.5
H21—C22—H22109.5H21'—C22'—H23'109.5
C21—C22—H23109.5H22'—C22'—H23'109.5
H21—C22—H23109.5O3'—C3'—C4'109.6 (5)
H22—C22—H23109.5O3'—C3'—C2'104.2 (6)
O3—C3—C4107.8 (5)C4'—C3'—C2'112.7 (6)
O3—C3—C2104.5 (6)O3'—C3'—H3'110.1
C4—C3—C2111.0 (6)C4'—C3'—H3'110.1
O3—C3—H3111.1C2'—C3'—H3'110.1
C4—C3—H3111.1C31'—O3'—C3'119.3 (7)
C2—C3—H3111.1O31'—C31'—O3'121.0 (10)
C31—O3—C3117.8 (7)O31'—C31'—C32'128.0 (11)
O31—C31—O3124.6 (8)O3'—C31'—C32'111.0 (10)
O31—C31—C32128.0 (9)C31'—C32'—H31'109.5
O3—C31—C32107.4 (9)C31'—C32'—H32'109.5
C31—C32—H31109.5H31'—C32'—H32'109.5
C31—C32—H32109.5C31'—C32'—H33'109.5
H31—C32—H32109.5H31'—C32'—H33'109.5
C31—C32—H33109.5H32'—C32'—H33'109.5
H31—C32—H33109.5O4'—C4'—C3'109.0 (6)
H32—C32—H33109.5O4'—C4'—C5'105.6 (7)
O4—C4—C3110.2 (6)C3'—C4'—C5'107.1 (5)
O4—C4—C5103.4 (6)O4'—C4'—H4'111.7
C3—C4—C5112.1 (5)C3'—C4'—H4'111.7
O4—C4—H4110.3C5'—C4'—H4'111.7
C3—C4—H4110.3C41'—O4'—C4'117.5 (7)
C5—C4—H4110.3O41'—C41'—O4'122.1 (10)
C41—O4—C4117.7 (6)O41'—C41'—C42'129.8 (9)
O41—C41—O4120.7 (8)O4'—C41'—C42'108.1 (9)
O41—C41—C42129.7 (7)C41'—C42'—H41'109.5
O4—C41—C42109.5 (8)C41'—C42'—H42'109.5
C41—C42—H41109.5H41'—C42'—H42'109.5
C41—C42—H42109.5C41'—C42'—H43'109.5
H41—C42—H42109.5H41'—C42'—H43'109.5
C41—C42—H43109.5H42'—C42'—H43'109.5
H41—C42—H43109.5O5'—C5'—C6'107.1 (6)
H42—C42—H43109.5O5'—C5'—C4'109.1 (7)
O5—C5—C6108.0 (6)C6'—C5'—C4'112.8 (6)
O5—C5—C4108.0 (6)O5'—C5'—H5'109.3
C6—C5—C4114.0 (5)C6'—C5'—H5'109.3
O5—C5—H5108.9C4'—C5'—H5'109.3
C6—C5—H5108.9O6'—C6'—C5'108.6 (7)
C4—C5—H5108.9O6'—C6'—H6A'110.0
O6—C6—C5106.3 (7)C5'—C6'—H6A'110.0
O6—C6—H6A110.5O6'—C6'—H6B'110.0
C5—C6—H6A110.5C5'—C6'—H6B'110.0
O6—C6—H6B110.5H6A'—C6'—H6B'108.4
C5—C6—H6B110.5C61'—O6'—C6'122.1 (10)
H6A—C6—H6B108.7O61'—C61'—O6'119.5 (14)
C61—O6—C6116.6 (8)O61'—C61'—C62'119.6 (14)
O61—C61—O6117.9 (11)O6'—C61'—C62'120.3 (12)
O61—C61—C62130.2 (10)C61'—C62'—H61'109.5
O6—C61—C62111.9 (10)C61'—C62'—H62'109.5
C61—C62—H61109.5H61'—C62'—H62'109.5
C61—C62—H62109.5C61'—C62'—H63'109.5
H61—C62—H62109.5H61'—C62'—H63'109.5
C61—C62—H63109.5H62'—C62'—H63'109.5
H61—C62—H63109.5C1'—O5'—C5'114.2 (5)
H62—C62—H63109.5
C1'—S—C1—O567.1 (6)O5'—C1'—C2'—O2'165.8 (6)
C1'—S—C1—C2175.7 (5)S—C1'—C2'—O2'74.7 (7)
O5—C1—C2—O2175.2 (6)O5'—C1'—C2'—C3'51.8 (8)
S—C1—C2—O266.7 (7)S—C1'—C2'—C3'171.3 (5)
O5—C1—C2—C361.7 (8)C1'—C2'—O2'—C21'116.8 (7)
S—C1—C2—C3179.8 (5)C3'—C2'—O2'—C21'124.7 (7)
C1—C2—O2—C21102.4 (7)C2'—O2'—C21'—O21'0.5 (11)
C3—C2—O2—C21140.5 (6)C2'—O2'—C21'—C22'179.8 (5)
C2—O2—C21—O214.2 (10)O2'—C2'—C3'—O3'74.0 (7)
C2—O2—C21—C22178.6 (5)C1'—C2'—C3'—O3'169.7 (6)
O2—C2—C3—O374.8 (6)O2'—C2'—C3'—C4'167.3 (6)
C1—C2—C3—O3167.3 (5)C1'—C2'—C3'—C4'50.9 (8)
O2—C2—C3—C4169.2 (6)C4'—C3'—O3'—C31'106.8 (7)
C1—C2—C3—C451.3 (8)C2'—C3'—O3'—C31'132.3 (6)
C4—C3—O3—C3192.6 (8)C3'—O3'—C31'—O31'1.9 (12)
C2—C3—O3—C31149.2 (6)C3'—O3'—C31'—C32'179.4 (6)
C3—O3—C31—O311.6 (14)O3'—C3'—C4'—O4'78.2 (7)
C3—O3—C31—C32178.5 (6)C2'—C3'—C4'—O4'166.2 (6)
O3—C3—C4—O484.9 (7)O3'—C3'—C4'—C5'168.1 (6)
C2—C3—C4—O4161.2 (5)C2'—C3'—C4'—C5'52.5 (9)
O3—C3—C4—C5160.6 (6)C3'—C4'—O4'—C41'97.3 (8)
C2—C3—C4—C546.6 (9)C5'—C4'—O4'—C41'148.0 (7)
C3—C4—O4—C41108.4 (7)C4'—O4'—C41'—O41'5.1 (14)
C5—C4—O4—C41131.7 (6)C4'—O4'—C41'—C42'177.9 (6)
C4—O4—C41—O416.4 (13)O4'—C4'—C5'—O5'174.7 (5)
C4—O4—C41—C42177.7 (7)C3'—C4'—C5'—O5'58.7 (8)
O4—C4—C5—O5170.6 (5)O4'—C4'—C5'—C6'66.4 (9)
C3—C4—C5—O551.9 (8)C3'—C4'—C5'—C6'177.6 (7)
O4—C4—C5—C669.4 (9)O5'—C5'—C6'—O6'65.5 (10)
C3—C4—C5—C6171.9 (7)C4'—C5'—C6'—O6'174.5 (9)
O5—C5—C6—O667.8 (7)C5'—C6'—O6'—C61'122.2 (13)
C4—C5—C6—O652.2 (9)C6'—O6'—C61'—O61'6 (2)
C5—C6—O6—C61178.2 (6)C6'—O6'—C61'—C62'176.6 (9)
C6—O6—C61—O611.3 (13)C2'—C1'—O5'—C5'62.4 (9)
C6—O6—C61—C62178.8 (7)S—C1'—O5'—C5'176.9 (6)
C2—C1—O5—C571.6 (7)C6'—C5'—O5'—C1'170.6 (7)
S—C1—O5—C5167.1 (5)C4'—C5'—O5'—C1'67.1 (8)
C6—C5—O5—C1170.3 (6)H1'—C1'—S—C12.7
C4—C5—O5—C166.0 (7)H1—C1—S—C1'52.7
C1—S—C1'—O5'117.2 (6)H1'—C1'—C1—H151.6
C1—S—C1'—C2'123.8 (5)
 

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