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The title compound, alisol B mono­acetate or 11-hydroxy-24,25-epoxy-3-oxoprotost-13(17)-en-23-yl acetate, C32H50O5, is a protostane-type triterpenoid which was isolated from the Chinese herbal medicine Alismatis Rhizoma (the rhizome of Alisma orientalis Juzep.). The mol­ecule contains three six-membered rings, two of which adopt slightly distorted half-chair conformations while the third exhibits a chair conformation, and one five-membered ring, which adopts an envelope conformation. There is an intermolecular hydrogen bond between the hydroxy and epoxy groups, forming zigzag molecular chains along the b axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803024620/ob6316sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803024620/ob6316Isup2.hkl
Contains datablock I

CCDC reference: 227038

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.037
  • wR factor = 0.086
  • Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C25 - C26 = 7.16 su PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C2
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 49 Perc. PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.75 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O5 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 .... C4 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C25 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C31
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 27.50 From the CIF: _reflns_number_total 3990 Count of symmetry unique reflns 3990 Completeness (_total/calc) 100.00% 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 2 ALERT level B = Potentially serious problem 8 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 8 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: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL/PC (Siemens, 1991); software used to prepare material for publication: SHELXTL/PC.

11-hydroxy-24,25-epoxy-3-oxoprotost-13 (17)-en-23-yl acetate top
Crystal data top
C32H50O5Dx = 1.111 Mg m3
Mr = 514.72Melting point: 444(1) K
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
a = 7.716 (1) ÅCell parameters from 35 reflections
b = 14.495 (2) Åθ = 3.1–14.9°
c = 27.526 (5) ŵ = 0.07 mm1
V = 3078.6 (8) Å3T = 296 K
Z = 4Prisms, colorless
F(000) = 11280.56 × 0.56 × 0.46 mm
Data collection top
Siemens P4
diffractometer
Rint = 0.010
Radiation source: fine-focus sealed tubeθmax = 27.5°, θmin = 1.5°
Graphite monochromatorh = 010
ω scansk = 018
4120 measured reflectionsl = 135
3990 independent reflections3 standard reflections every 97 reflections
1961 reflections with I > 2σ(I) intensity decay: 2.3%
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.037 w = 1/[σ2(Fo2) + (0.045P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.086(Δ/σ)max < 0.001
S = 0.80Δρmax = 0.11 e Å3
3990 reflectionsΔρmin = 0.10 e Å3
346 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0071 (6)
Primary atom site location: structure-invariant direct methodsAbsolute structure: see text
Secondary atom site location: difference Fourier map
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
O10.1410 (3)1.23849 (15)0.07938 (8)0.0993 (7)
O20.1038 (2)0.86385 (12)0.17467 (7)0.0665 (5)
H2O0.15470.86880.20070.143 (17)*
O30.3269 (2)0.46639 (12)0.21618 (6)0.0652 (5)
O40.4181 (3)0.59758 (15)0.25097 (7)0.0846 (6)
O50.7135 (3)0.40579 (15)0.23722 (6)0.0902 (6)
C10.1127 (3)0.99191 (18)0.08611 (10)0.0648 (7)
H1A0.10480.94300.06220.078*
H1B0.02810.97940.11130.078*
C20.0690 (4)1.0846 (2)0.06167 (14)0.1076 (12)
H2A0.05971.07410.02700.129*
H2B0.04431.10400.07300.129*
C30.1921 (4)1.1619 (2)0.06958 (10)0.0722 (8)
C40.3816 (4)1.13999 (18)0.06097 (11)0.0707 (8)
C50.4169 (3)1.03574 (16)0.07055 (9)0.0551 (6)
H50.39111.00420.03990.066*
C60.6055 (3)1.01342 (17)0.08183 (12)0.0742 (8)
H6A0.68031.04900.06060.089*
H6B0.63121.03080.11510.089*
C70.6425 (3)0.91142 (17)0.07502 (10)0.0695 (8)
H7A0.74300.89550.09450.083*
H7B0.67290.90120.04130.083*
C80.4934 (3)0.84476 (15)0.08847 (8)0.0496 (6)
C90.3640 (3)0.89269 (15)0.12418 (7)0.0449 (6)
H90.43100.90320.15390.054*
C100.2966 (3)0.99142 (15)0.10877 (8)0.0493 (6)
C110.2182 (3)0.82553 (17)0.13929 (8)0.0529 (6)
H110.14950.81200.11020.063*
C120.2871 (3)0.73318 (16)0.15891 (8)0.0548 (7)
H12A0.33530.74270.19110.066*
H12B0.19180.68990.16180.066*
C130.4232 (3)0.69298 (16)0.12660 (8)0.0503 (6)
C140.5714 (3)0.75707 (16)0.11416 (9)0.0547 (6)
C150.6832 (4)0.69566 (17)0.07991 (10)0.0782 (8)
H15A0.70400.72730.04940.094*
H15B0.79410.68230.09490.094*
C160.5837 (4)0.60685 (18)0.07102 (10)0.0780 (8)
H16A0.54460.60340.03760.094*
H16B0.65560.55360.07800.094*
C170.4319 (3)0.61110 (16)0.10529 (8)0.0535 (6)
C180.3993 (4)0.81542 (17)0.04167 (8)0.0667 (8)
H18A0.31650.76810.04910.080*
H18B0.48220.79220.01870.080*
H18C0.34060.86770.02800.080*
C190.2898 (4)1.05037 (17)0.15521 (8)0.0680 (8)
H19A0.40501.05850.16770.082*
H19B0.21971.01990.17910.082*
H19C0.24061.10950.14780.082*
C200.3108 (4)0.53144 (16)0.11117 (8)0.0605 (7)
H200.21980.55020.13390.073*
C210.2224 (5)0.5046 (2)0.06310 (9)0.0975 (11)
H21A0.15970.55660.05060.117*
H21B0.14370.45440.06870.117*
H21C0.30880.48590.04000.117*
C220.4037 (4)0.44743 (16)0.13312 (8)0.0619 (7)
H22A0.32310.39610.13400.074*
H22B0.49850.43020.11180.074*
C230.4752 (3)0.46240 (18)0.18381 (8)0.0561 (6)
H230.53910.52080.18510.067*
C240.5881 (4)0.3857 (2)0.20006 (9)0.0682 (8)
H240.52840.32650.20400.082*
C250.7731 (4)0.3780 (2)0.18956 (10)0.0792 (9)
C260.8660 (4)0.4522 (3)0.16269 (11)0.1160 (13)
H26A0.81830.51110.17140.139*
H26B0.85270.44260.12840.139*
H26C0.98680.45070.17100.139*
C270.8574 (5)0.2855 (2)0.18818 (13)0.1227 (13)
H27A0.97420.29050.19990.147*
H27B0.85860.26300.15540.147*
H27C0.79380.24340.20840.147*
C280.4936 (4)1.20606 (19)0.09086 (15)0.1138 (13)
H28A0.45801.26840.08470.137*
H28B0.61301.19870.08180.137*
H28C0.48011.19250.12480.137*
C290.4127 (6)1.1604 (2)0.00692 (12)0.1233 (15)
H29A0.33751.12260.01240.148*
H29B0.53121.14710.00110.148*
H29C0.38901.22430.00050.148*
C300.6744 (4)0.77881 (19)0.16060 (10)0.0763 (8)
H30A0.60440.81540.18200.092*
H30B0.77750.81240.15230.092*
H30C0.70570.72220.17650.092*
C310.3155 (4)0.5357 (2)0.24799 (9)0.0641 (7)
C320.1559 (4)0.5270 (2)0.27812 (10)0.0958 (10)
H32A0.16880.56290.30720.115*
H32B0.13800.46350.28650.115*
H32C0.05800.54920.26000.115*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.1017 (17)0.0812 (14)0.1151 (17)0.0312 (14)0.0119 (15)0.0120 (13)
O20.0557 (11)0.0767 (12)0.0673 (12)0.0033 (10)0.0226 (11)0.0059 (10)
O30.0677 (12)0.0661 (11)0.0617 (10)0.0121 (11)0.0147 (10)0.0034 (10)
O40.0896 (15)0.0840 (14)0.0803 (13)0.0118 (15)0.0070 (13)0.0177 (11)
O50.0965 (15)0.1173 (16)0.0570 (11)0.0167 (15)0.0002 (12)0.0066 (11)
C10.0511 (16)0.0728 (18)0.0705 (17)0.0066 (15)0.0042 (15)0.0021 (15)
C20.082 (2)0.098 (2)0.143 (3)0.010 (2)0.034 (2)0.034 (2)
C30.074 (2)0.074 (2)0.0690 (18)0.0044 (19)0.0039 (17)0.0169 (16)
C40.070 (2)0.0563 (16)0.085 (2)0.0049 (16)0.0216 (17)0.0006 (15)
C50.0549 (16)0.0488 (14)0.0615 (15)0.0069 (14)0.0072 (14)0.0025 (12)
C60.0499 (16)0.0565 (16)0.116 (2)0.0131 (15)0.0175 (17)0.0029 (17)
C70.0526 (16)0.0653 (17)0.0906 (19)0.0048 (15)0.0215 (16)0.0072 (15)
C80.0437 (14)0.0533 (14)0.0517 (14)0.0102 (12)0.0115 (13)0.0017 (12)
C90.0390 (13)0.0563 (13)0.0394 (12)0.0094 (12)0.0005 (11)0.0050 (11)
C100.0401 (13)0.0580 (15)0.0498 (13)0.0048 (13)0.0023 (12)0.0053 (12)
C110.0481 (15)0.0657 (16)0.0448 (13)0.0094 (14)0.0085 (13)0.0077 (12)
C120.0559 (16)0.0585 (16)0.0500 (13)0.0124 (14)0.0131 (14)0.0032 (12)
C130.0511 (15)0.0536 (14)0.0462 (13)0.0071 (14)0.0077 (13)0.0006 (12)
C140.0471 (14)0.0548 (14)0.0622 (15)0.0061 (13)0.0130 (14)0.0007 (13)
C150.0739 (19)0.0634 (17)0.097 (2)0.0023 (17)0.0344 (18)0.0068 (16)
C160.096 (2)0.0621 (17)0.0761 (17)0.006 (2)0.0283 (18)0.0026 (15)
C170.0630 (16)0.0527 (15)0.0449 (13)0.0059 (15)0.0067 (13)0.0015 (12)
C180.087 (2)0.0700 (16)0.0434 (13)0.0041 (18)0.0134 (15)0.0032 (12)
C190.0803 (19)0.0703 (18)0.0535 (14)0.0027 (17)0.0010 (16)0.0100 (13)
C200.0730 (17)0.0552 (15)0.0533 (14)0.0133 (16)0.0002 (15)0.0023 (13)
C210.123 (3)0.098 (2)0.0710 (18)0.031 (2)0.023 (2)0.0037 (16)
C220.0752 (18)0.0509 (14)0.0594 (16)0.0113 (15)0.0122 (16)0.0053 (12)
C230.0595 (16)0.0567 (15)0.0520 (14)0.0106 (15)0.0103 (14)0.0030 (13)
C240.0724 (19)0.0651 (18)0.0670 (17)0.0020 (18)0.0073 (17)0.0083 (15)
C250.075 (2)0.098 (2)0.0646 (18)0.004 (2)0.0093 (16)0.0103 (17)
C260.074 (2)0.173 (4)0.102 (2)0.019 (3)0.005 (2)0.025 (3)
C270.116 (3)0.140 (3)0.113 (3)0.049 (3)0.009 (3)0.001 (2)
C280.090 (2)0.0566 (18)0.194 (4)0.0108 (19)0.011 (3)0.021 (2)
C290.173 (4)0.0740 (19)0.123 (3)0.030 (3)0.075 (3)0.038 (2)
C300.0580 (17)0.0731 (18)0.098 (2)0.0027 (16)0.0125 (17)0.0076 (16)
C310.073 (2)0.0685 (18)0.0508 (15)0.0062 (19)0.0050 (17)0.0064 (16)
C320.101 (2)0.105 (2)0.082 (2)0.001 (2)0.030 (2)0.0023 (19)
Geometric parameters (Å, º) top
O1—C31.208 (3)C15—H15B0.9700
O2—C111.427 (3)C16—C171.506 (3)
O2—H2O0.8200C16—H16A0.9700
O3—C311.335 (3)C16—H16B0.9700
O3—C231.451 (3)C17—C201.494 (3)
O4—C311.200 (3)C18—H18A0.9600
O5—C241.438 (3)C18—H18B0.9600
O5—C251.447 (3)C18—H18C0.9600
C1—C21.540 (4)C19—H19A0.9600
C1—C101.550 (3)C19—H19B0.9600
C1—H1A0.9700C19—H19C0.9600
C1—H1B0.9700C20—C221.537 (3)
C2—C31.486 (4)C20—C211.539 (3)
C2—H2A0.9700C20—H200.9800
C2—H2B0.9700C21—H21A0.9600
C3—C41.515 (4)C21—H21B0.9600
C4—C281.530 (4)C21—H21C0.9600
C4—C291.536 (4)C22—C231.516 (3)
C4—C51.558 (3)C22—H22A0.9700
C5—C61.523 (4)C22—H22B0.9700
C5—C101.543 (3)C23—C241.481 (4)
C5—H50.9800C23—H230.9800
C6—C71.517 (3)C24—C251.461 (4)
C6—H6A0.9700C24—H240.9800
C6—H6B0.9700C25—C261.489 (4)
C7—C81.547 (3)C25—C271.492 (4)
C7—H7A0.9700C26—H26A0.9600
C7—H7B0.9700C26—H26B0.9600
C8—C181.539 (3)C26—H26C0.9600
C8—C91.564 (3)C27—H27A0.9600
C8—C141.574 (3)C27—H27B0.9600
C9—C111.545 (3)C27—H27C0.9600
C9—C101.581 (3)C28—H28A0.9600
C9—H90.9800C28—H28B0.9600
C10—C191.539 (3)C28—H28C0.9600
C11—C121.538 (3)C29—H29A0.9600
C11—H110.9800C29—H29B0.9600
C12—C131.494 (3)C29—H29C0.9600
C12—H12A0.9700C30—H30A0.9600
C12—H12B0.9700C30—H30B0.9600
C13—C171.325 (3)C30—H30C0.9600
C13—C141.513 (3)C31—C321.490 (4)
C14—C301.538 (3)C32—H32A0.9600
C14—C151.557 (3)C32—H32B0.9600
C15—C161.518 (3)C32—H32C0.9600
C15—H15A0.9700
C11—O2—H2O109.5H16A—C16—H16B108.8
C31—O3—C23119.0 (2)C13—C17—C20127.8 (2)
C24—O5—C2560.83 (17)C13—C17—C16110.7 (2)
C2—C1—C10112.4 (2)C20—C17—C16121.5 (2)
C2—C1—H1A109.1C8—C18—H18A109.5
C10—C1—H1A109.1C8—C18—H18B109.5
C2—C1—H1B109.1H18A—C18—H18B109.5
C10—C1—H1B109.1C8—C18—H18C109.5
H1A—C1—H1B107.9H18A—C18—H18C109.5
C3—C2—C1117.0 (3)H18B—C18—H18C109.5
C3—C2—H2A108.0C10—C19—H19A109.5
C1—C2—H2A108.0C10—C19—H19B109.5
C3—C2—H2B108.0H19A—C19—H19B109.5
C1—C2—H2B108.0C10—C19—H19C109.5
H2A—C2—H2B107.3H19A—C19—H19C109.5
O1—C3—C2121.2 (3)H19B—C19—H19C109.5
O1—C3—C4122.9 (3)C17—C20—C22111.3 (2)
C2—C3—C4115.8 (3)C17—C20—C21112.3 (2)
C3—C4—C28109.3 (3)C22—C20—C21110.1 (2)
C3—C4—C29105.2 (3)C17—C20—H20107.6
C28—C4—C29108.2 (3)C22—C20—H20107.6
C3—C4—C5110.2 (2)C21—C20—H20107.6
C28—C4—C5114.7 (2)C20—C21—H21A109.5
C29—C4—C5108.9 (2)C20—C21—H21B109.5
C6—C5—C10110.3 (2)H21A—C21—H21B109.5
C6—C5—C4114.1 (2)C20—C21—H21C109.5
C10—C5—C4114.4 (2)H21A—C21—H21C109.5
C6—C5—H5105.7H21B—C21—H21C109.5
C10—C5—H5105.7C23—C22—C20114.7 (2)
C4—C5—H5105.7C23—C22—H22A108.6
C7—C6—C5111.2 (2)C20—C22—H22A108.6
C7—C6—H6A109.4C23—C22—H22B108.6
C5—C6—H6A109.4C20—C22—H22B108.6
C7—C6—H6B109.4H22A—C22—H22B107.6
C5—C6—H6B109.4O3—C23—C24107.95 (19)
H6A—C6—H6B108.0O3—C23—C22106.53 (19)
C6—C7—C8116.1 (2)C24—C23—C22112.6 (2)
C6—C7—H7A108.3O3—C23—H23109.9
C8—C7—H7A108.3C24—C23—H23109.9
C6—C7—H7B108.3C22—C23—H23109.9
C8—C7—H7B108.3O5—C24—C2559.90 (17)
H7A—C7—H7B107.4O5—C24—C23117.3 (2)
C18—C8—C7108.85 (19)C25—C24—C23124.9 (3)
C18—C8—C9110.35 (19)O5—C24—H24114.5
C7—C8—C9110.34 (18)C25—C24—H24114.5
C18—C8—C14109.48 (19)C23—C24—H24114.5
C7—C8—C14109.13 (19)O5—C25—C2459.28 (18)
C9—C8—C14108.68 (17)O5—C25—C26113.7 (3)
C11—C9—C8110.75 (17)C24—C25—C26120.9 (3)
C11—C9—C10113.76 (18)O5—C25—C27114.3 (3)
C8—C9—C10116.34 (17)C24—C25—C27120.0 (3)
C11—C9—H9104.9C26—C25—C27115.3 (3)
C8—C9—H9104.9C25—C26—H26A109.5
C10—C9—H9104.9C25—C26—H26B109.5
C19—C10—C5110.83 (19)H26A—C26—H26B109.5
C19—C10—C1107.5 (2)C25—C26—H26C109.5
C5—C10—C1105.94 (18)H26A—C26—H26C109.5
C19—C10—C9106.91 (18)H26B—C26—H26C109.5
C5—C10—C9111.20 (18)C25—C27—H27A109.5
C1—C10—C9114.43 (19)C25—C27—H27B109.5
O2—C11—C12108.24 (18)H27A—C27—H27B109.5
O2—C11—C9112.89 (18)C25—C27—H27C109.5
C12—C11—C9113.0 (2)H27A—C27—H27C109.5
O2—C11—H11107.5H27B—C27—H27C109.5
C12—C11—H11107.5C4—C28—H28A109.5
C9—C11—H11107.5C4—C28—H28B109.5
C13—C12—C11111.91 (19)H28A—C28—H28B109.5
C13—C12—H12A109.2C4—C28—H28C109.5
C11—C12—H12A109.2H28A—C28—H28C109.5
C13—C12—H12B109.2H28B—C28—H28C109.5
C11—C12—H12B109.2C4—C29—H29A109.5
H12A—C12—H12B107.9C4—C29—H29B109.5
C17—C13—C12130.4 (2)H29A—C29—H29B109.5
C17—C13—C14114.3 (2)C4—C29—H29C109.5
C12—C13—C14115.24 (19)H29A—C29—H29C109.5
C13—C14—C30109.18 (19)H29B—C29—H29C109.5
C13—C14—C15101.81 (19)C14—C30—H30A109.5
C30—C14—C15109.5 (2)C14—C30—H30B109.5
C13—C14—C8107.96 (19)H30A—C30—H30B109.5
C30—C14—C8113.93 (19)C14—C30—H30C109.5
C15—C14—C8113.66 (19)H30A—C30—H30C109.5
C16—C15—C14107.6 (2)H30B—C30—H30C109.5
C16—C15—H15A110.2O4—C31—O3124.4 (3)
C14—C15—H15A110.2O4—C31—C32124.7 (3)
C16—C15—H15B110.2O3—C31—C32110.9 (3)
C14—C15—H15B110.2C31—C32—H32A109.5
H15A—C15—H15B108.5C31—C32—H32B109.5
C17—C16—C15104.9 (2)H32A—C32—H32B109.5
C17—C16—H16A110.8C31—C32—H32C109.5
C15—C16—H16A110.8H32A—C32—H32C109.5
C17—C16—H16B110.8H32B—C32—H32C109.5
C15—C16—H16B110.8
C10—C1—C2—C39.0 (4)C17—C13—C14—C30116.9 (2)
C1—C2—C3—O1135.1 (3)C12—C13—C14—C3065.7 (3)
C1—C2—C3—C449.2 (4)C17—C13—C14—C151.2 (3)
O1—C3—C4—C2829.6 (4)C12—C13—C14—C15178.58 (19)
C2—C3—C4—C28154.8 (3)C17—C13—C14—C8118.7 (2)
O1—C3—C4—C2986.3 (4)C12—C13—C14—C858.7 (3)
C2—C3—C4—C2989.3 (3)C18—C8—C14—C1360.6 (2)
O1—C3—C4—C5156.5 (3)C7—C8—C14—C13179.66 (19)
C2—C3—C4—C527.9 (4)C9—C8—C14—C1360.0 (2)
C3—C4—C5—C6157.9 (3)C18—C8—C14—C30177.9 (2)
C28—C4—C5—C634.1 (4)C7—C8—C14—C3058.9 (3)
C29—C4—C5—C687.1 (3)C9—C8—C14—C3061.5 (2)
C3—C4—C5—C1029.5 (3)C18—C8—C14—C1551.5 (3)
C28—C4—C5—C1094.3 (3)C7—C8—C14—C1567.5 (3)
C29—C4—C5—C10144.5 (3)C9—C8—C14—C15172.11 (19)
C10—C5—C6—C767.6 (3)C13—C14—C15—C165.9 (3)
C4—C5—C6—C7162.0 (2)C30—C14—C15—C16121.4 (2)
C5—C6—C7—C834.8 (4)C8—C14—C15—C16109.9 (2)
C6—C7—C8—C1899.6 (3)C14—C15—C16—C178.2 (3)
C6—C7—C8—C921.6 (3)C12—C13—C17—C205.5 (4)
C6—C7—C8—C14140.9 (2)C14—C13—C17—C20177.6 (2)
C18—C8—C9—C1161.7 (2)C12—C13—C17—C16172.8 (2)
C7—C8—C9—C11177.98 (19)C14—C13—C17—C164.1 (3)
C14—C8—C9—C1158.4 (2)C15—C16—C17—C137.7 (3)
C18—C8—C9—C1070.2 (2)C15—C16—C17—C20173.9 (2)
C7—C8—C9—C1050.1 (2)C13—C17—C20—C22117.2 (3)
C14—C8—C9—C10169.71 (18)C16—C17—C20—C2264.7 (3)
C6—C5—C10—C1980.6 (3)C13—C17—C20—C21118.8 (3)
C4—C5—C10—C1949.6 (3)C16—C17—C20—C2159.3 (3)
C6—C5—C10—C1163.1 (2)C17—C20—C22—C2362.6 (3)
C4—C5—C10—C166.7 (3)C21—C20—C22—C23172.2 (2)
C6—C5—C10—C938.2 (3)C31—O3—C23—C24107.9 (3)
C4—C5—C10—C9168.4 (2)C31—O3—C23—C22130.9 (2)
C2—C1—C10—C1974.0 (3)C20—C22—C23—O371.5 (3)
C2—C1—C10—C544.6 (3)C20—C22—C23—C24170.4 (2)
C2—C1—C10—C9167.4 (2)C25—O5—C24—C23116.4 (3)
C11—C9—C10—C1989.0 (2)O3—C23—C24—O586.2 (3)
C8—C9—C10—C19140.5 (2)C22—C23—C24—O5156.5 (2)
C11—C9—C10—C5149.91 (18)O3—C23—C24—C25157.1 (3)
C8—C9—C10—C519.4 (2)C22—C23—C24—C2585.6 (3)
C11—C9—C10—C129.9 (3)C24—O5—C25—C26113.0 (3)
C8—C9—C10—C1100.6 (2)C24—O5—C25—C27111.7 (3)
C8—C9—C11—O2175.68 (19)C23—C24—C25—O5104.0 (3)
C10—C9—C11—O251.1 (2)O5—C24—C25—C26100.9 (3)
C8—C9—C11—C1252.4 (2)C23—C24—C25—C263.1 (4)
C10—C9—C11—C12174.35 (17)O5—C24—C25—C27102.1 (3)
O2—C11—C12—C13173.75 (19)C23—C24—C25—C27153.9 (3)
C9—C11—C12—C1347.9 (2)C23—O3—C31—O42.3 (4)
C11—C12—C13—C17124.4 (3)C23—O3—C31—C32179.4 (2)
C11—C12—C13—C1452.4 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2O···O5i0.822.062.870 (3)170
Symmetry code: (i) x+1, y+1/2, z+1/2.
 

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