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Isolation of the title compound, C30H50O, from Bridelia micrantha yielded suitable crystals for an X-ray structure determination, showing it to be in the β-form. The crystal packing is determined by infinite zigzag O—H...O hydrogen-bonded chains.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805003934/bt6599sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805003934/bt6599Isup2.hkl
Contains datablock I

CCDC reference: 269373

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.052
  • wR factor = 0.110
  • Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.25 Ratio
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 28.38 From the CIF: _reflns_number_total 3355 Count of symmetry unique reflns 3379 Completeness (_total/calc) 99.29% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2002); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

3β-Taraxerol top
Crystal data top
C30H50OF(000) = 952
Mr = 426.70Dx = 1.145 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.71073 Å
a = 13.4048 (11) ÅCell parameters from 1966 reflections
b = 6.1275 (4) Åθ = 2.7–20.6°
c = 30.239 (2) ŵ = 0.07 mm1
β = 94.810 (3)°T = 120 K
V = 2475.0 (3) Å3Prism, colorless
Z = 40.45 × 0.20 × 0.15 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
3355 independent reflections
Radiation source: sealed tube2506 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
φ and ω scansθmax = 28.4°, θmin = 0.7°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1717
Tmin = 0.971, Tmax = 0.990k = 88
15848 measured reflectionsl = 4040
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)] = 0.052Hydrogen site location: difference Fourier map
wR(F2) = 0.110H-atom parameters constrained
S = 0.98 w = 1/[σ2(Fo2) + (0.0419P)2]
where P = (Fo2 + 2Fc2)/3
3105 reflections(Δ/σ)max < 0.001
289 parametersΔρmax = 0.28 e Å3
1 restraintΔρmin = 0.18 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
O10.72497 (19)0.1522 (5)0.51825 (7)0.0433 (7)
H10.73640.28220.51140.065*
C10.7219 (2)0.1355 (6)0.56555 (9)0.0281 (8)
H1A0.72060.28770.57740.034*
C20.8170 (2)0.0296 (6)0.58595 (9)0.0293 (8)
H2A0.82310.11820.57320.035*
H2B0.87530.11630.57820.035*
C30.8188 (2)0.0120 (5)0.63629 (9)0.0244 (7)
H3A0.88070.06440.64770.029*
H3B0.82060.16070.64910.029*
C40.7275 (2)0.1112 (5)0.65189 (9)0.0184 (6)
C50.72488 (19)0.0730 (5)0.70305 (9)0.0174 (6)
H5A0.72190.08910.70650.021*
C60.8233 (2)0.1411 (5)0.72980 (9)0.0218 (7)
H6A0.87190.01990.72890.026*
H6B0.85150.26840.71500.026*
C70.8124 (2)0.2000 (5)0.77838 (8)0.0191 (6)
H7A0.79400.35610.78010.023*
H7B0.87800.18060.79550.023*
C80.7336 (2)0.0631 (5)0.80028 (9)0.0184 (6)
C90.72149 (19)0.1602 (5)0.84750 (9)0.0169 (6)
H9A0.72380.32230.84390.020*
C100.8096 (2)0.1030 (5)0.88118 (9)0.0230 (7)
H10A0.87260.14470.86850.028*
H10B0.81080.05720.88550.028*
C110.8067 (2)0.2135 (5)0.92670 (9)0.0235 (7)
C120.7042 (2)0.1645 (6)0.94525 (10)0.0331 (8)
H12A0.71630.09100.97440.040*
H12B0.66970.30420.95010.040*
C130.6358 (2)0.0207 (5)0.91443 (9)0.0262 (7)
H13A0.66570.12680.91330.031*
H13B0.57030.00580.92700.031*
C140.6185 (2)0.1100 (5)0.86717 (9)0.0201 (7)
C150.5564 (2)0.0535 (5)0.83815 (9)0.0227 (7)
H15A0.58610.20070.84230.027*
H15B0.48760.05880.84770.027*
C160.5521 (2)0.0067 (5)0.79018 (9)0.0223 (7)
H16A0.49030.00270.77250.027*
C170.6339 (2)0.0734 (5)0.77179 (9)0.0176 (6)
C180.6300 (2)0.1594 (5)0.72390 (9)0.0197 (7)
C190.5372 (2)0.0686 (5)0.69654 (9)0.0207 (7)
H19A0.53210.08970.70250.025*
H19B0.47680.13950.70670.025*
C200.5381 (2)0.1026 (5)0.64664 (9)0.0213 (7)
H20A0.53570.26080.64000.026*
H20B0.47790.03400.63130.026*
C210.6321 (2)0.0036 (5)0.62913 (9)0.0194 (6)
H21A0.63400.14960.64060.023*
C220.6251 (2)0.0218 (6)0.57783 (9)0.0225 (7)
C230.7388 (2)0.3551 (5)0.64048 (10)0.0255 (7)
H23A0.77420.36900.61350.038*
H23B0.77710.42920.66510.038*
H23C0.67240.42190.63550.038*
C240.7703 (2)0.1768 (5)0.80244 (9)0.0230 (7)
H24A0.83670.18360.81870.034*
H24B0.77430.23250.77230.034*
H24C0.72320.26590.81780.034*
C250.8226 (3)0.4588 (6)0.92295 (10)0.0314 (8)
H25A0.88920.48700.91310.047*
H25B0.81730.52710.95200.047*
H25C0.77150.52010.90140.047*
C260.8912 (2)0.1179 (6)0.95808 (10)0.0373 (9)
H26A0.89270.19170.98690.056*
H26B0.95540.13950.94540.056*
H26C0.87970.03850.96210.056*
C270.5580 (2)0.3219 (5)0.86796 (10)0.0262 (7)
H27A0.49600.29490.88210.039*
H27B0.54170.37310.83750.039*
H27C0.59750.43320.88480.039*
C280.6199 (2)0.4100 (5)0.72520 (10)0.0230 (7)
H28A0.68580.47550.73280.034*
H28B0.57460.45090.74760.034*
H28C0.59280.46300.69600.034*
C290.5374 (2)0.1762 (6)0.56351 (10)0.0324 (8)
H29A0.54410.22810.53320.049*
H29B0.47390.09750.56440.049*
H29C0.53830.30110.58380.049*
C300.6073 (2)0.1924 (6)0.55235 (9)0.0316 (8)
H30A0.55080.27000.56370.047*
H30B0.59210.16090.52070.047*
H30C0.66750.28330.55630.047*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0356 (14)0.0687 (18)0.0267 (12)0.0074 (15)0.0088 (10)0.0179 (13)
C10.0241 (17)0.040 (2)0.0205 (16)0.0009 (16)0.0051 (13)0.0026 (15)
C20.0183 (16)0.042 (2)0.0289 (18)0.0050 (16)0.0094 (13)0.0036 (16)
C30.0158 (15)0.0340 (19)0.0238 (16)0.0014 (14)0.0037 (12)0.0020 (15)
C40.0161 (15)0.0187 (16)0.0209 (15)0.0005 (12)0.0043 (12)0.0006 (12)
C50.0130 (14)0.0157 (14)0.0238 (15)0.0020 (12)0.0035 (12)0.0015 (13)
C60.0166 (15)0.0273 (17)0.0221 (16)0.0026 (13)0.0047 (12)0.0015 (13)
C70.0153 (14)0.0227 (16)0.0192 (15)0.0029 (13)0.0010 (12)0.0015 (13)
C80.0147 (14)0.0171 (15)0.0235 (16)0.0013 (12)0.0013 (12)0.0011 (13)
C90.0141 (14)0.0141 (15)0.0229 (15)0.0024 (12)0.0043 (12)0.0009 (12)
C100.0183 (15)0.0267 (18)0.0247 (16)0.0031 (14)0.0055 (13)0.0005 (13)
C110.0213 (16)0.0275 (17)0.0225 (16)0.0014 (14)0.0062 (13)0.0017 (14)
C120.0287 (18)0.052 (2)0.0202 (16)0.0061 (18)0.0084 (14)0.0023 (16)
C130.0202 (16)0.0326 (19)0.0271 (17)0.0065 (14)0.0088 (13)0.0032 (14)
C140.0139 (14)0.0263 (18)0.0210 (15)0.0017 (13)0.0068 (12)0.0004 (13)
C150.0160 (15)0.0244 (17)0.0285 (17)0.0079 (13)0.0069 (13)0.0007 (14)
C160.0153 (15)0.0277 (18)0.0238 (16)0.0072 (14)0.0016 (12)0.0051 (14)
C170.0182 (15)0.0144 (14)0.0206 (15)0.0004 (13)0.0040 (12)0.0026 (12)
C180.0136 (15)0.0211 (16)0.0246 (16)0.0007 (13)0.0034 (12)0.0043 (13)
C190.0122 (14)0.0264 (17)0.0239 (16)0.0003 (13)0.0042 (12)0.0033 (14)
C200.0142 (15)0.0261 (17)0.0234 (16)0.0003 (13)0.0009 (12)0.0003 (13)
C210.0156 (15)0.0217 (16)0.0217 (15)0.0027 (13)0.0053 (12)0.0014 (13)
C220.0157 (15)0.0329 (18)0.0192 (15)0.0031 (14)0.0041 (12)0.0004 (14)
C230.0249 (17)0.0254 (17)0.0269 (17)0.0072 (15)0.0072 (13)0.0036 (14)
C240.0229 (16)0.0206 (16)0.0258 (16)0.0028 (14)0.0045 (13)0.0021 (14)
C250.036 (2)0.035 (2)0.0243 (17)0.0063 (16)0.0065 (15)0.0060 (15)
C260.0327 (19)0.053 (3)0.0248 (17)0.0023 (18)0.0030 (15)0.0011 (17)
C270.0203 (16)0.0247 (18)0.0352 (18)0.0006 (14)0.0119 (13)0.0046 (15)
C280.0235 (16)0.0189 (16)0.0267 (17)0.0026 (13)0.0040 (13)0.0002 (13)
C290.0260 (17)0.049 (2)0.0228 (16)0.0062 (17)0.0042 (13)0.0063 (17)
C300.0251 (17)0.050 (2)0.0203 (16)0.0001 (17)0.0040 (14)0.0095 (16)
Geometric parameters (Å, º) top
O1—C11.438 (3)C15—C161.493 (4)
O1—H10.8400C15—H15A0.9900
C1—C21.514 (4)C15—H15B0.9900
C1—C221.545 (4)C16—C171.334 (4)
C1—H1A1.0000C16—H16A0.9500
C2—C31.524 (4)C17—C181.538 (4)
C2—H2A0.9900C18—C191.540 (4)
C2—H2B0.9900C18—C281.543 (4)
C3—C41.545 (4)C19—C201.524 (4)
C3—H3A0.9900C19—H19A0.9900
C3—H3B0.9900C19—H19B0.9900
C4—C231.544 (4)C20—C211.532 (4)
C4—C211.549 (4)C20—H20A0.9900
C4—C51.568 (4)C20—H20B0.9900
C5—C61.546 (4)C21—C221.554 (4)
C5—C181.558 (4)C21—H21A1.0000
C5—H5A1.0000C22—C301.530 (4)
C6—C71.531 (4)C22—C291.543 (4)
C6—H6A0.9900C23—H23A0.9800
C6—H6B0.9900C23—H23B0.9800
C7—C81.541 (4)C23—H23C0.9800
C7—H7A0.9900C24—H24A0.9800
C7—H7B0.9900C24—H24B0.9800
C8—C171.529 (4)C24—H24C0.9800
C8—C241.550 (4)C25—H25A0.9800
C8—C91.568 (4)C25—H25B0.9800
C9—C101.534 (4)C25—H25C0.9800
C9—C141.578 (4)C26—H26A0.9800
C9—H9A1.0000C26—H26B0.9800
C10—C111.537 (4)C26—H26C0.9800
C10—H10A0.9900C27—H27A0.9800
C10—H10B0.9900C27—H27B0.9800
C11—C251.524 (5)C27—H27C0.9800
C11—C261.532 (4)C28—H28A0.9800
C11—C121.556 (4)C28—H28B0.9800
C12—C131.531 (4)C28—H28C0.9800
C12—H12A0.9900C29—H29A0.9800
C12—H12B0.9900C29—H29B0.9800
C13—C141.530 (4)C29—H29C0.9800
C13—H13A0.9900C30—H30A0.9800
C13—H13B0.9900C30—H30B0.9800
C14—C151.531 (4)C30—H30C0.9800
C14—C271.533 (4)
C1—O1—H1109.5C16—C15—H15B109.3
O1—C1—C2110.0 (2)C14—C15—H15B109.3
O1—C1—C22111.4 (2)H15A—C15—H15B107.9
C2—C1—C22113.8 (3)C17—C16—C15121.0 (3)
O1—C1—H1A107.1C17—C16—H16A119.5
C2—C1—H1A107.1C15—C16—H16A119.5
C22—C1—H1A107.1C16—C17—C8117.5 (2)
C1—C2—C3112.3 (2)C16—C17—C18122.2 (3)
C1—C2—H2A109.1C8—C17—C18120.2 (2)
C3—C2—H2A109.1C17—C18—C19110.1 (2)
C1—C2—H2B109.1C17—C18—C28108.3 (2)
C3—C2—H2B109.1C19—C18—C28107.7 (2)
H2A—C2—H2B107.9C17—C18—C5107.5 (2)
C2—C3—C4113.1 (2)C19—C18—C5108.1 (2)
C2—C3—H3A109.0C28—C18—C5115.2 (2)
C4—C3—H3A109.0C20—C19—C18114.2 (2)
C2—C3—H3B109.0C20—C19—H19A108.7
C4—C3—H3B109.0C18—C19—H19A108.7
H3A—C3—H3B107.8C20—C19—H19B108.7
C23—C4—C3108.1 (2)C18—C19—H19B108.7
C23—C4—C21114.0 (2)H19A—C19—H19B107.6
C3—C4—C21107.6 (2)C19—C20—C21111.3 (2)
C23—C4—C5112.1 (2)C19—C20—H20A109.4
C3—C4—C5108.2 (2)C21—C20—H20A109.4
C21—C4—C5106.8 (2)C19—C20—H20B109.4
C6—C5—C18112.7 (2)C21—C20—H20B109.4
C6—C5—C4112.8 (2)H20A—C20—H20B108.0
C18—C5—C4115.8 (2)C20—C21—C4110.5 (2)
C6—C5—H5A104.7C20—C21—C22113.7 (2)
C18—C5—H5A104.7C4—C21—C22117.7 (2)
C4—C5—H5A104.7C20—C21—H21A104.5
C7—C6—C5114.8 (2)C4—C21—H21A104.5
C7—C6—H6A108.6C22—C21—H21A104.5
C5—C6—H6A108.6C30—C22—C29107.5 (3)
C7—C6—H6B108.6C30—C22—C1111.4 (2)
C5—C6—H6B108.6C29—C22—C1107.0 (3)
H6A—C6—H6B107.5C30—C22—C21114.2 (3)
C6—C7—C8114.1 (2)C29—C22—C21108.8 (2)
C6—C7—H7A108.7C1—C22—C21107.7 (2)
C8—C7—H7A108.7C4—C23—H23A109.5
C6—C7—H7B108.7C4—C23—H23B109.5
C8—C7—H7B108.7H23A—C23—H23B109.5
H7A—C7—H7B107.6C4—C23—H23C109.5
C17—C8—C7109.5 (2)H23A—C23—H23C109.5
C17—C8—C24108.8 (2)H23B—C23—H23C109.5
C7—C8—C24107.9 (2)C8—C24—H24A109.5
C17—C8—C9110.2 (2)C8—C24—H24B109.5
C7—C8—C9108.2 (2)H24A—C24—H24B109.5
C24—C8—C9112.2 (2)C8—C24—H24C109.5
C10—C9—C8112.7 (2)H24A—C24—H24C109.5
C10—C9—C14110.7 (2)H24B—C24—H24C109.5
C8—C9—C14115.4 (2)C11—C25—H25A109.5
C10—C9—H9A105.7C11—C25—H25B109.5
C8—C9—H9A105.7H25A—C25—H25B109.5
C14—C9—H9A105.7C11—C25—H25C109.5
C9—C10—C11114.7 (2)H25A—C25—H25C109.5
C9—C10—H10A108.6H25B—C25—H25C109.5
C11—C10—H10A108.6C11—C26—H26A109.5
C9—C10—H10B108.6C11—C26—H26B109.5
C11—C10—H10B108.6H26A—C26—H26B109.5
H10A—C10—H10B107.6C11—C26—H26C109.5
C25—C11—C26108.8 (3)H26A—C26—H26C109.5
C25—C11—C10110.7 (3)H26B—C26—H26C109.5
C26—C11—C10108.3 (3)C14—C27—H27A109.5
C25—C11—C12110.5 (3)C14—C27—H27B109.5
C26—C11—C12109.4 (3)H27A—C27—H27B109.5
C10—C11—C12109.1 (2)C14—C27—H27C109.5
C13—C12—C11113.2 (2)H27A—C27—H27C109.5
C13—C12—H12A108.9H27B—C27—H27C109.5
C11—C12—H12A108.9C18—C28—H28A109.5
C13—C12—H12B108.9C18—C28—H28B109.5
C11—C12—H12B108.9H28A—C28—H28B109.5
H12A—C12—H12B107.8C18—C28—H28C109.5
C14—C13—C12113.5 (3)H28A—C28—H28C109.5
C14—C13—H13A108.9H28B—C28—H28C109.5
C12—C13—H13A108.9C22—C29—H29A109.5
C14—C13—H13B108.9C22—C29—H29B109.5
C12—C13—H13B108.9H29A—C29—H29B109.5
H13A—C13—H13B107.7C22—C29—H29C109.5
C13—C14—C15109.5 (2)H29A—C29—H29C109.5
C13—C14—C27109.1 (2)H29B—C29—H29C109.5
C15—C14—C27107.4 (2)C22—C30—H30A109.5
C13—C14—C9110.7 (2)C22—C30—H30B109.5
C15—C14—C9111.3 (2)H30A—C30—H30B109.5
C27—C14—C9108.8 (2)C22—C30—H30C109.5
C16—C15—C14111.7 (2)H30A—C30—H30C109.5
C16—C15—H15A109.3H30B—C30—H30C109.5
C14—C15—H15A109.3
O1—C1—C2—C3178.8 (3)C14—C15—C16—C1743.4 (4)
C22—C1—C2—C355.3 (4)C15—C16—C17—C86.2 (4)
C1—C2—C3—C456.0 (4)C15—C16—C17—C18173.4 (3)
C2—C3—C4—C2371.1 (3)C7—C8—C17—C16165.2 (3)
C2—C3—C4—C2152.3 (3)C24—C8—C17—C1677.1 (3)
C2—C3—C4—C5167.3 (3)C9—C8—C17—C1646.4 (3)
C23—C4—C5—C663.2 (3)C7—C8—C17—C1814.4 (4)
C3—C4—C5—C655.8 (3)C24—C8—C17—C18103.3 (3)
C21—C4—C5—C6171.4 (2)C9—C8—C17—C18133.3 (2)
C23—C4—C5—C1868.7 (3)C16—C17—C18—C1924.0 (4)
C3—C4—C5—C18172.3 (2)C8—C17—C18—C19156.4 (2)
C21—C4—C5—C1856.7 (3)C16—C17—C18—C2893.6 (3)
C18—C5—C6—C721.9 (4)C8—C17—C18—C2886.1 (3)
C4—C5—C6—C7155.3 (2)C16—C17—C18—C5141.5 (3)
C5—C6—C7—C835.0 (4)C8—C17—C18—C538.9 (3)
C6—C7—C8—C1753.0 (3)C6—C5—C18—C1757.3 (3)
C6—C7—C8—C2465.2 (3)C4—C5—C18—C17170.8 (2)
C6—C7—C8—C9173.1 (2)C6—C5—C18—C19176.1 (2)
C17—C8—C9—C10165.4 (2)C4—C5—C18—C1952.0 (3)
C7—C8—C9—C1075.0 (3)C6—C5—C18—C2863.5 (3)
C24—C8—C9—C1043.9 (3)C4—C5—C18—C2868.4 (3)
C17—C8—C9—C1436.8 (3)C17—C18—C19—C20167.3 (2)
C7—C8—C9—C14156.5 (2)C28—C18—C19—C2074.8 (3)
C24—C8—C9—C1484.6 (3)C5—C18—C19—C2050.2 (3)
C8—C9—C10—C11174.1 (2)C18—C19—C20—C2156.4 (3)
C14—C9—C10—C1154.9 (3)C19—C20—C21—C460.2 (3)
C9—C10—C11—C2568.0 (3)C19—C20—C21—C22164.9 (2)
C9—C10—C11—C26172.8 (3)C23—C4—C21—C2065.9 (3)
C9—C10—C11—C1253.8 (3)C3—C4—C21—C20174.3 (2)
C25—C11—C12—C13122.7 (3)C5—C4—C21—C2058.4 (3)
C26—C11—C12—C13117.5 (3)C23—C4—C21—C2267.0 (3)
C10—C11—C12—C130.8 (4)C3—C4—C21—C2252.7 (3)
C11—C12—C13—C1454.1 (4)C5—C4—C21—C22168.7 (2)
C12—C13—C14—C15175.5 (2)O1—C1—C22—C3050.0 (4)
C12—C13—C14—C2767.1 (3)C2—C1—C22—C3075.1 (3)
C12—C13—C14—C952.5 (3)O1—C1—C22—C2967.2 (3)
C10—C9—C14—C130.6 (3)C2—C1—C22—C29167.6 (3)
C8—C9—C14—C13130.1 (3)O1—C1—C22—C21176.0 (3)
C10—C9—C14—C15121.4 (3)C2—C1—C22—C2150.9 (3)
C8—C9—C14—C158.1 (3)C20—C21—C22—C3059.1 (3)
C10—C9—C14—C27120.5 (3)C4—C21—C22—C3072.4 (3)
C8—C9—C14—C27110.0 (3)C20—C21—C22—C2961.1 (3)
C13—C14—C15—C16170.2 (2)C4—C21—C22—C29167.4 (3)
C27—C14—C15—C1671.4 (3)C20—C21—C22—C1176.7 (3)
C9—C14—C15—C1647.5 (3)C4—C21—C22—C151.9 (3)
 

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