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The title compound was isolated from Tubercularia sp., an endophytic fungus of Taxus mairei, and crystallizes as a methanol solvate, C28H44O3·CH3OH. The crystal structure shows that the OH group complexes with the methanol solvent mol­ecule via intermolecular hydrogen bonds, and that the peroxy unit has an O—O bond length of 1.482 (5) Å and a C—O—O—C torsion angle of −6.0 (6)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680400813X/rn6014sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680400813X/rn6014Isup2.hkl
Contains datablock I

CCDC reference: 239142

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.068
  • wR factor = 0.170
  • Data-to-parameter ratio = 8.6

checkCIF/PLATON results

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Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.35 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.36 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C2 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C11 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C3 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C24 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C25 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H4 O
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 25.04 From the CIF: _reflns_number_total 2692 Count of symmetry unique reflns 2713 Completeness (_total/calc) 99.23% 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 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare, 1998); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

5α,8α-epidioxyergosta-6,22-dien-3β-ol methanol solvate top
Crystal data top
C28H44O3·CH4OF(000) = 508
Mr = 460.67Dx = 1.081 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 684 reflections
a = 10.022 (5) Åθ = 2.9–24.4°
b = 7.373 (5) ŵ = 0.07 mm1
c = 19.156 (5) ÅT = 298 K
β = 91.556 (5)°Needle, colorless
V = 1415.0 (12) Å30.43 × 0.18 × 0.11 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
2692 independent reflections
Radiation source: fine-focus sealed tube1468 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.079
φ and ω scanθmax = 25.0°, θmin = 1.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 1110
Tmin = 0.909, Tmax = 0.992k = 88
7222 measured reflectionsl = 1422
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)] = 0.069Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.170H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.0389P)2]
where P = (Fo2 + 2Fc2)/3
2692 reflections(Δ/σ)max = 0.013
312 parametersΔρmax = 0.13 e Å3
1 restraintΔρmin = 0.12 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
O10.4650 (8)0.4628 (13)0.9295 (3)0.140 (3)
O20.4221 (4)0.5567 (7)0.7128 (2)0.0826 (13)
O30.4142 (4)0.5430 (6)0.63566 (18)0.0728 (12)
C10.4767 (6)0.1899 (12)0.7643 (3)0.095 (3)
C20.4825 (8)0.2341 (15)0.8430 (4)0.115 (3)
C30.4642 (8)0.4353 (14)0.8548 (3)0.100 (3)
C40.3311 (7)0.5020 (12)0.8220 (3)0.097 (2)
C50.3148 (6)0.4492 (10)0.7450 (3)0.074 (2)
C60.1891 (6)0.5088 (10)0.7098 (3)0.082 (2)
C70.1848 (6)0.4889 (9)0.6430 (3)0.0711 (18)
C80.3120 (5)0.4122 (9)0.6130 (3)0.0551 (14)
C90.3479 (6)0.2307 (10)0.6476 (3)0.0687 (17)
C100.3414 (6)0.2489 (10)0.7293 (3)0.0712 (18)
C110.2855 (7)0.0654 (10)0.6126 (3)0.083 (2)
C120.2966 (6)0.0644 (8)0.5326 (3)0.0657 (16)
C130.2453 (5)0.2442 (8)0.4994 (3)0.0539 (14)
C140.3217 (5)0.4032 (8)0.5351 (2)0.0517 (14)
C150.2906 (5)0.5691 (8)0.4889 (3)0.0594 (15)
C160.2727 (6)0.4887 (9)0.4155 (3)0.0651 (17)
C170.2799 (5)0.2789 (7)0.4214 (3)0.0582 (15)
C180.0924 (4)0.2566 (10)0.5073 (3)0.0635 (16)
C190.2287 (7)0.1271 (12)0.7580 (4)0.111 (3)
C200.1976 (6)0.1852 (8)0.3629 (3)0.0619 (17)
C210.2133 (6)0.0231 (9)0.3646 (3)0.080 (2)
C220.2348 (6)0.2553 (10)0.2922 (3)0.0660 (17)
C230.1502 (7)0.3339 (10)0.2475 (3)0.0749 (19)
C240.1808 (7)0.4054 (11)0.1760 (3)0.0786 (19)
C250.0996 (9)0.3028 (14)0.1186 (4)0.107 (3)
C260.1179 (11)0.1011 (15)0.1234 (4)0.149 (4)
C270.1342 (11)0.3661 (16)0.0448 (4)0.174 (5)
C280.1536 (8)0.6079 (12)0.1723 (4)0.115 (3)
O1S0.4076 (8)0.1905 (12)0.9617 (3)0.165 (3)
C1S0.2779 (11)0.1326 (17)0.9643 (5)0.158 (4)
H1B0.48870.06040.75800.114*
H1C0.54920.25150.74170.114*
H2A0.41290.16780.86630.138*
H2B0.56790.19610.86300.138*
H3A0.53830.50200.83460.120*
H4A0.25790.45090.84770.117*
H4B0.32640.63300.82620.117*
H6A0.11830.55700.73420.098*
H7A0.11020.51890.61550.085*
H9A0.44340.21710.63930.082*
H11A0.19200.05990.62410.100*
H11B0.32850.04260.63130.100*
H12A0.24500.03610.51340.079*
H12B0.38910.04610.52070.079*
H14A0.41600.37700.52730.062*
H15A0.20980.62920.50330.071*
H15B0.36370.65530.49080.071*
H16A0.34240.53260.38570.078*
H16B0.18710.52490.39520.078*
H17A0.37340.24390.41590.070*
H18A0.04990.15910.48200.076*
H18B0.06090.37050.48900.076*
H18C0.07150.24800.55580.076*
H19A0.22120.14790.80720.133*
H19B0.24990.00200.75010.133*
H19C0.14560.15630.73460.133*
H20A0.10320.21360.36960.074*
H21A0.16330.07550.32620.096*
H21B0.18050.06920.40770.096*
H21C0.30590.05400.36090.096*
H22A0.32300.24260.27920.079*
H23A0.06260.34630.26170.090*
H24A0.27590.38580.16800.094*
H25A0.00490.32890.12530.129*
H26A0.05590.04220.09180.178*
H26B0.10220.06190.17030.178*
H26C0.20740.07020.11130.178*
H27A0.22570.33750.03610.208*
H27B0.12110.49470.04120.208*
H27C0.07730.30550.01110.208*
H28A0.05940.62910.17500.138*
H28B0.18500.65510.12910.138*
H28C0.19920.66750.21060.138*
H1S0.44570.17100.99940.198*
H1D0.24350.15931.00950.189*
H1E0.22510.19380.92900.189*
H1F0.27420.00420.95630.189*
H10.430 (8)0.555 (12)0.941 (4)0.09 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.164 (7)0.172 (9)0.082 (4)0.045 (6)0.033 (4)0.007 (4)
O20.082 (3)0.089 (4)0.076 (3)0.001 (3)0.013 (2)0.014 (3)
O30.076 (3)0.064 (3)0.077 (3)0.023 (2)0.0132 (19)0.004 (2)
C10.083 (5)0.118 (8)0.084 (5)0.030 (5)0.005 (4)0.011 (4)
C20.096 (6)0.150 (10)0.099 (6)0.036 (7)0.013 (4)0.032 (6)
C30.093 (5)0.128 (9)0.077 (5)0.019 (5)0.019 (4)0.001 (5)
C40.097 (5)0.112 (7)0.082 (4)0.023 (5)0.021 (4)0.004 (4)
C50.064 (4)0.093 (6)0.065 (4)0.019 (4)0.006 (3)0.005 (4)
C60.065 (4)0.099 (6)0.082 (4)0.031 (4)0.000 (3)0.011 (4)
C70.063 (4)0.078 (5)0.072 (4)0.018 (4)0.002 (3)0.009 (3)
C80.039 (3)0.049 (4)0.078 (4)0.001 (3)0.005 (3)0.011 (3)
C90.060 (4)0.060 (5)0.086 (4)0.002 (4)0.009 (3)0.005 (4)
C100.059 (4)0.078 (5)0.078 (4)0.007 (4)0.009 (3)0.027 (4)
C110.102 (5)0.052 (5)0.096 (5)0.009 (4)0.006 (4)0.010 (4)
C120.074 (4)0.032 (4)0.091 (4)0.001 (3)0.007 (3)0.001 (3)
C130.043 (3)0.036 (3)0.084 (4)0.001 (3)0.020 (3)0.012 (3)
C140.044 (3)0.043 (4)0.068 (3)0.000 (3)0.004 (3)0.001 (3)
C150.060 (3)0.036 (4)0.081 (4)0.006 (3)0.001 (3)0.000 (3)
C160.061 (4)0.057 (4)0.078 (4)0.021 (3)0.000 (3)0.003 (3)
C170.050 (3)0.035 (4)0.090 (4)0.002 (3)0.017 (3)0.002 (3)
C180.047 (3)0.062 (4)0.082 (4)0.006 (3)0.010 (3)0.015 (3)
C190.117 (6)0.121 (8)0.097 (5)0.011 (6)0.034 (4)0.009 (5)
C200.053 (3)0.046 (5)0.087 (4)0.005 (3)0.006 (3)0.013 (3)
C210.090 (5)0.066 (5)0.084 (4)0.000 (4)0.007 (3)0.018 (4)
C220.061 (4)0.065 (5)0.072 (4)0.010 (4)0.006 (3)0.006 (4)
C230.071 (4)0.074 (5)0.079 (4)0.016 (4)0.006 (4)0.007 (4)
C240.073 (4)0.074 (5)0.088 (4)0.001 (4)0.003 (4)0.004 (4)
C250.120 (7)0.118 (9)0.083 (5)0.012 (6)0.018 (4)0.004 (5)
C260.206 (11)0.127 (11)0.111 (7)0.013 (9)0.018 (6)0.032 (7)
C270.246 (12)0.154 (12)0.118 (7)0.004 (10)0.038 (7)0.032 (7)
C280.112 (6)0.098 (8)0.138 (7)0.002 (6)0.026 (5)0.032 (5)
O1S0.163 (6)0.192 (9)0.137 (5)0.026 (6)0.047 (4)0.065 (5)
C1S0.154 (10)0.169 (12)0.149 (8)0.018 (9)0.005 (7)0.019 (8)
Geometric parameters (Å, º) top
O1—C31.445 (8)C4—H4A0.9700
O2—O31.482 (5)C4—H4B0.9700
O2—C51.483 (8)C6—H6A0.9300
O3—C81.464 (6)C7—H7A0.9300
C1—C21.541 (9)C9—H9A0.9800
C1—C101.559 (8)C11—H11A0.9700
C2—C31.512 (13)C11—H11B0.9700
C3—C41.539 (9)C12—H12A0.9700
C4—C51.531 (8)C12—H12B0.9700
C5—C61.479 (8)C14—H14A0.9800
C5—C101.532 (10)C22—H22A0.9300
C6—C71.287 (7)C15—H15A0.9700
C7—C81.521 (7)C15—H15B0.9700
C8—C141.499 (7)C16—H16A0.9700
C8—C91.532 (9)C16—H16B0.9700
C9—C111.518 (9)C17—H17A0.9800
C9—C101.572 (7)C18—H18A0.9600
C10—C191.555 (9)C18—H18B0.9600
C11—C121.538 (7)C18—H18C0.9600
C12—C131.552 (8)C19—H19A0.9600
C13—C181.547 (6)C19—H19B0.9600
C13—C141.550 (8)C19—H19C0.9600
C13—C171.564 (7)C20—H20A0.9800
C14—C151.537 (8)C21—H21A0.9600
C15—C161.532 (7)C21—H21B0.9600
C16—C171.553 (8)C21—H21C0.9600
C17—C201.539 (7)C23—H23A0.9300
C20—C221.505 (7)C24—H24A0.9800
C20—C211.544 (8)C25—H25A0.9800
C22—C231.323 (8)C26—H26A0.9600
C23—C241.508 (8)C26—H26B0.9600
C24—C281.519 (11)C26—H26C0.9600
C24—C251.548 (10)C27—H27A0.9600
C25—C261.501 (12)C27—H27B0.9600
C25—C271.536 (10)C27—H27C0.9600
O1S—C1S1.370 (10)C28—H28A0.9600
O1—H10.79 (8)C28—H28B0.9600
C1—H1B0.9700C28—H28C0.9600
C1—H1C0.9700O1S—H1S0.8200
C2—H2A0.9700C1S—H1D0.9600
C2—H2B0.9700C1S—H1E0.9600
C3—H3A0.9800C1S—H1F0.9600
O3—O2—C5111.0 (4)C10—C9—H9A103.8
C8—O3—O2111.0 (4)C9—C11—H11A108.8
C2—C1—C10111.8 (6)C12—C11—H11A108.8
C3—C2—C1110.6 (6)C9—C11—H11B108.8
O1—C3—C2106.8 (7)C12—C11—H11B108.8
O1—C3—C4109.9 (6)H11A—C11—H11B107.7
C2—C3—C4111.1 (7)C11—C12—H12A109.2
C5—C4—C3112.3 (5)C13—C12—H12A109.2
C6—C5—O2105.7 (5)C11—C12—H12B109.2
C6—C5—C4115.5 (5)C13—C12—H12B109.2
O2—C5—C4101.8 (5)H12A—C12—H12B107.9
C6—C5—C10110.3 (6)C8—C14—H14A104.5
O2—C5—C10107.6 (5)C15—C14—H14A104.5
C4—C5—C10114.9 (5)C13—C14—H14A104.5
C7—C6—C5115.1 (5)C16—C15—H15A111.0
C6—C7—C8114.3 (5)C14—C15—H15A111.0
O3—C8—C14105.1 (4)C16—C15—H15B111.0
O3—C8—C7103.3 (5)C14—C15—H15B111.0
C14—C8—C7118.1 (5)H15A—C15—H15B109.0
O3—C8—C9107.0 (4)C15—C16—H16A110.0
C14—C8—C9111.8 (5)C17—C16—H16A110.0
C7—C8—C9110.5 (5)C15—C16—H16B110.0
C11—C9—C8114.9 (5)C17—C16—H16B110.0
C11—C9—C10118.7 (5)H16A—C16—H16B108.4
C8—C9—C10109.9 (5)C20—C17—H17A107.3
C5—C10—C19110.8 (5)C16—C17—H17A107.3
C5—C10—C1109.8 (6)C13—C17—H17A107.3
C19—C10—C1108.5 (6)C13—C18—H18A109.5
C5—C10—C9106.8 (5)C13—C18—H18B109.5
C19—C10—C9110.7 (5)H18A—C18—H18B109.5
C1—C10—C9110.2 (5)C13—C18—H18C109.5
C9—C11—C12113.9 (5)H18A—C18—H18C109.5
C15—C16—C17108.3 (5)H18B—C18—H18C109.5
C11—C12—C13111.9 (5)C10—C19—H19A109.5
C18—C13—C14113.0 (4)C10—C19—H19B109.5
C18—C13—C12109.2 (5)H19A—C19—H19B109.5
C14—C13—C12108.1 (4)C10—C19—H19C109.5
C18—C13—C17109.2 (4)H19A—C19—H19C109.5
C14—C13—C17100.3 (4)H19B—C19—H19C109.5
C12—C13—C17116.9 (4)C22—C20—H20A108.0
C8—C14—C15121.4 (5)C17—C20—H20A108.0
C8—C14—C13115.4 (4)C21—C20—H20A108.0
C15—C14—C13104.9 (4)C20—C21—H21A109.5
C16—C15—C14103.8 (5)C20—C21—H21B109.5
C20—C17—C16111.8 (5)H21A—C21—H21B109.5
C20—C17—C13119.6 (4)C20—C21—H21C109.5
C16—C17—C13102.8 (4)H21A—C21—H21C109.5
C22—C20—C17111.1 (5)H21B—C21—H21C109.5
C22—C20—C21109.5 (5)C23—C22—H22A117.9
C17—C20—C21112.3 (5)C20—C22—H22A117.9
C23—C22—C20124.2 (5)C22—C23—H23A116.6
C22—C23—C24126.8 (6)C24—C23—H23A116.6
C23—C24—C28110.2 (6)C23—C24—H24A108.2
C23—C24—C25111.0 (6)C28—C24—H24A108.2
C28—C24—C25111.0 (7)C25—C24—H24A108.2
C26—C25—C27109.1 (8)C26—C25—H25A107.7
C26—C25—C24112.3 (7)C27—C25—H25A107.7
C27—C25—C24112.2 (7)C24—C25—H25A107.7
C3—O1—H1113 (6)C25—C26—H26A109.5
C2—C1—H1B109.3C25—C26—H26B109.5
C10—C1—H1B109.3H26A—C26—H26B109.5
C2—C1—H1C109.3C25—C26—H26C109.5
C10—C1—H1C109.3H26A—C26—H26C109.5
H1B—C1—H1C107.9H26B—C26—H26C109.5
C3—C2—H2A109.5C25—C27—H27A109.5
C1—C2—H2A109.5C25—C27—H27B109.5
C3—C2—H2B109.5H27A—C27—H27B109.5
C1—C2—H2B109.5C25—C27—H27C109.5
H2A—C2—H2B108.1H27A—C27—H27C109.5
O1—C3—H3A109.7H27B—C27—H27C109.5
C2—C3—H3A109.7C24—C28—H28A109.5
C4—C3—H3A109.7C24—C28—H28B109.5
C5—C4—H4A109.1H28A—C28—H28B109.5
C3—C4—H4A109.1C24—C28—H28C109.5
C5—C4—H4B109.1H28A—C28—H28C109.5
C3—C4—H4B109.1H28B—C28—H28C109.5
H4A—C4—H4B107.9C1S—O1S—H1S109.5
C7—C6—H6A122.5O1S—C1S—H1D109.5
C5—C6—H6A122.5O1S—C1S—H1E109.5
C6—C7—H7A122.8H1D—C1S—H1E109.5
C8—C7—H7A122.8O1S—C1S—H1F109.5
C11—C9—H9A103.8H1D—C1S—H1F109.5
C8—C9—H9A103.8H1E—C1S—H1F109.5
C5—O2—O3—C86.0 (6)C11—C9—C10—C1100.0 (7)
C10—C1—C2—C359.0 (9)C8—C9—C10—C1124.8 (6)
C1—C2—C3—O1177.5 (6)C8—C9—C11—C1246.2 (7)
C1—C2—C3—C457.7 (9)C10—C9—C11—C12179.2 (5)
O1—C3—C4—C5170.8 (8)C9—C11—C12—C1351.6 (7)
C2—C3—C4—C552.9 (9)C11—C12—C13—C1868.7 (6)
O3—O2—C5—C652.1 (6)C11—C12—C13—C1454.6 (5)
O3—O2—C5—C4173.1 (4)C11—C12—C13—C17166.7 (5)
O3—O2—C5—C1065.8 (6)O3—C8—C14—C1564.2 (6)
C3—C4—C5—C6180.0 (7)C7—C8—C14—C1550.3 (7)
C3—C4—C5—O266.0 (8)C9—C8—C14—C15179.9 (5)
C3—C4—C5—C1049.9 (8)O3—C8—C14—C13167.3 (4)
O2—C5—C6—C758.1 (8)C7—C8—C14—C1378.2 (7)
C4—C5—C6—C7169.7 (7)C9—C8—C14—C1351.6 (6)
C10—C5—C6—C758.0 (8)C18—C13—C14—C864.4 (6)
C5—C6—C7—C81.5 (9)C12—C13—C14—C856.5 (5)
O2—O3—C8—C14176.2 (4)C17—C13—C14—C8179.4 (5)
O2—O3—C8—C759.4 (5)C18—C13—C14—C1571.8 (5)
O2—O3—C8—C957.3 (5)C12—C13—C14—C15167.2 (4)
C6—C7—C8—O358.1 (7)C17—C13—C14—C1544.3 (5)
C6—C7—C8—C14173.5 (6)C8—C14—C15—C16164.0 (4)
C6—C7—C8—C956.1 (8)C13—C14—C15—C1631.1 (5)
O3—C8—C9—C11159.6 (5)C14—C15—C16—C175.4 (6)
C14—C8—C9—C1145.1 (6)C15—C16—C17—C20151.4 (4)
C7—C8—C9—C1188.6 (6)C15—C16—C17—C1321.8 (6)
O3—C8—C9—C1063.4 (5)C18—C13—C17—C2045.2 (7)
C14—C8—C9—C10177.9 (4)C14—C13—C17—C20164.1 (5)
C7—C8—C9—C1048.4 (6)C12—C13—C17—C2079.3 (6)
C6—C5—C10—C1962.2 (6)C18—C13—C17—C1679.4 (6)
O2—C5—C10—C19177.1 (5)C14—C13—C17—C1639.6 (5)
C4—C5—C10—C1970.4 (7)C12—C13—C17—C16156.1 (5)
C6—C5—C10—C1177.9 (5)C16—C17—C20—C2252.3 (6)
O2—C5—C10—C163.1 (6)C13—C17—C20—C22172.5 (5)
C4—C5—C10—C149.5 (7)C16—C17—C20—C21175.3 (5)
C6—C5—C10—C958.4 (6)C13—C17—C20—C2164.6 (7)
O2—C5—C10—C956.4 (6)C17—C20—C22—C23120.8 (6)
C4—C5—C10—C9169.0 (5)C21—C20—C22—C23114.7 (7)
C2—C1—C10—C553.5 (8)C20—C22—C23—C24179.4 (6)
C2—C1—C10—C1967.7 (9)C22—C23—C24—C28119.1 (8)
C2—C1—C10—C9170.9 (7)C22—C23—C24—C25117.7 (8)
C11—C9—C10—C5140.8 (6)C23—C24—C25—C2653.7 (10)
C8—C9—C10—C55.6 (6)C28—C24—C25—C26176.6 (8)
C11—C9—C10—C1920.0 (8)C23—C24—C25—C27177.0 (7)
C8—C9—C10—C19115.1 (6)C28—C24—C25—C2760.1 (9)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1S—H1S···O1i0.821.892.666 (9)158
O1—H1···O1Sii0.79 (8)1.94 (8)2.695 (12)160 (9)
Symmetry codes: (i) x+1, y1/2, z+2; (ii) x, y+1, z.
 

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