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The crystal structure of cholic acid–pentan-3-one (1/1), C5H10O·C24H40O5, has been determined in order to deduce the mol­ecular conformation of the small volatile ketone. Data were collected at 100 K to a resolution of (sin θ)/λ = 0.91 Å−1. The structure contains a hydrogen-bonded cholic acid host network, forming only van der Waals inter­actions with the guest pentan-3-one mol­ecules. The ketone mol­ecules are disordered on general positions, with two clearly identifiable conformations. The majority conformer exhibits approximate C2 symmetry and is similar to that recently observed by microwave spectroscopy in the gas phase.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270111016933/bi3016sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270111016933/bi3016Isup2.hkl
Contains datablock I

CCDC reference: 833418

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

cholic acid–pentan-3-one (1/1) top
Crystal data top
C5H10O·C24H40O5F(000) = 544
Mr = 494.69Dx = 1.195 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 4097 reflections
a = 12.5606 (7) Åθ = 2.5–29.1°
b = 8.0425 (5) ŵ = 0.08 mm1
c = 13.9139 (8) ÅT = 100 K
β = 102.002 (3)°Fragment, colourless
V = 1374.84 (14) Å30.16 × 0.13 × 0.11 mm
Z = 2
Data collection top
Bruker SMART APEX CCD
diffractometer
9042 reflections with I > 2σ(I)
Radiation source: Incoatec microsourceRint = 0.070
Multilayer optics monochromatorθmax = 40.4°, θmin = 1.7°
ω scansh = 2214
33615 measured reflectionsk = 1414
13745 independent reflectionsl = 1424
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)] = 0.081Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.200H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.085P)2 + 0.250P]
where P = (Fo2 + 2Fc2)/3
13745 reflections(Δ/σ)max = 0.002
357 parametersΔρmax = 0.69 e Å3
26 restraintsΔρmin = 0.44 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*/UeqOcc. (<1)
O10.69836 (14)0.71124 (18)1.27098 (11)0.0233 (3)
H10.762 (2)0.670 (5)1.270 (3)0.058 (11)*
O20.66149 (14)0.46199 (19)1.20162 (12)0.0265 (3)
O30.19334 (13)0.68117 (17)0.77718 (10)0.0187 (3)
H30.2435 (18)0.749 (3)0.7951 (19)0.020 (6)*
O40.08920 (12)0.14850 (16)0.70817 (10)0.0183 (3)
H40.086 (2)0.052 (2)0.682 (2)0.028 (7)*
O50.09985 (14)0.37263 (17)0.39354 (10)0.0210 (3)
H50.131 (2)0.300 (3)0.3570 (19)0.028 (7)*
C10.63263 (18)0.6008 (2)1.21892 (14)0.0198 (4)
C20.51952 (19)0.6700 (3)1.18229 (16)0.0269 (4)
H2A0.52500.78891.16550.032*
H2B0.47820.66271.23550.032*
C30.45794 (18)0.5775 (3)1.09263 (15)0.0205 (4)
H3A0.45950.45721.10790.025*
H3B0.49660.59351.03820.025*
C40.33861 (16)0.6315 (2)1.05719 (13)0.0168 (3)
H4A0.30000.61631.11260.020*
C50.28543 (17)0.5161 (2)0.97245 (13)0.0161 (3)
H5A0.32620.53020.91840.019*
C60.16201 (16)0.5336 (2)0.92592 (13)0.0145 (3)
C70.12530 (16)0.6728 (2)0.84903 (13)0.0153 (3)
H70.12940.78190.88410.018*
C80.00800 (16)0.6458 (2)0.79326 (13)0.0162 (3)
H8A0.00990.73240.74180.019*
H8B0.04120.66180.83960.019*
C90.01560 (16)0.4732 (2)0.74399 (13)0.0140 (3)
H90.02750.46590.69130.017*
C100.02636 (17)0.3340 (2)0.81938 (13)0.0158 (3)
H100.01880.33690.87070.019*
C110.01322 (17)0.1614 (2)0.77187 (13)0.0166 (3)
H110.03270.07620.82500.020*
C120.10390 (18)0.1316 (2)0.71865 (14)0.0193 (4)
H12A0.14980.11990.76810.023*
H12B0.10740.02520.68230.023*
C130.15184 (16)0.2700 (2)0.64605 (13)0.0160 (3)
H130.23200.24940.62690.019*
C140.10709 (17)0.2569 (2)0.55196 (13)0.0168 (3)
H14A0.02690.26800.56920.020*
H14B0.12420.14520.52300.020*
C150.15237 (17)0.3868 (2)0.47568 (13)0.0171 (3)
H150.23260.37040.45300.021*
C160.12999 (17)0.5590 (2)0.52070 (14)0.0179 (3)
H16A0.16200.64440.47200.022*
H16B0.05050.57810.53880.022*
C170.17912 (17)0.5745 (2)0.61221 (14)0.0183 (3)
H17A0.25910.56320.59210.022*
H17B0.16360.68750.63990.022*
C180.13689 (16)0.4454 (2)0.69420 (13)0.0157 (3)
C190.21174 (18)0.4604 (3)0.76871 (15)0.0227 (4)
H19A0.18420.38900.82550.034*
H19B0.28560.42570.73750.034*
H19C0.21300.57620.79050.034*
C200.14312 (16)0.3667 (2)0.87001 (13)0.0149 (3)
H200.18660.37070.81750.018*
C210.19700 (18)0.2374 (2)0.94500 (14)0.0193 (4)
H21A0.21980.13850.91190.023*
H21B0.14700.20170.98750.023*
C220.29609 (18)0.3295 (2)1.00487 (15)0.0205 (4)
H22A0.36430.28140.99180.025*
H22B0.29730.31971.07600.025*
C230.09651 (17)0.5475 (2)1.00720 (14)0.0182 (4)
H23A0.12230.46381.05790.027*
H23B0.01920.52870.97910.027*
H23C0.10620.65871.03650.027*
C240.33062 (19)0.8150 (2)1.02697 (15)0.0221 (4)
H24A0.36630.83170.97140.033*
H24B0.36660.88371.08250.033*
H24C0.25390.84711.00770.033*
O60.46564 (18)0.0848 (3)0.38832 (16)0.0496 (6)
C250.5509 (2)0.0080 (5)0.4042 (2)0.0446 (7)
C260.5881 (2)0.0944 (3)0.3280 (3)0.0416 (7)
H26A0.64700.03370.30550.050*
H26B0.61960.19920.35890.050*
C270.5002 (2)0.1373 (4)0.2388 (2)0.0431 (7)
H27A0.46470.03500.21020.065*
H27B0.53310.19440.19000.065*
H27C0.44610.21010.25880.065*
C28A0.6190 (5)0.0254 (8)0.5050 (3)0.0383 (15)0.544 (12)
H28A0.60830.14240.52300.046*0.544 (12)
H28B0.69680.01100.50290.046*0.544 (12)
C29A0.5915 (13)0.0875 (14)0.5832 (8)0.047 (2)0.544 (12)
H29A0.51610.06820.58900.070*0.544 (12)
H29B0.64050.06390.64630.070*0.544 (12)
H29C0.60010.20370.56500.070*0.544 (12)
C28B0.6306 (7)0.0765 (15)0.4975 (6)0.062 (2)0.456 (12)
H28C0.64040.19790.49150.075*0.456 (12)
H28D0.70260.02220.50510.075*0.456 (12)
C29B0.5804 (18)0.038 (2)0.5864 (10)0.062 (3)0.456 (12)
H29D0.54870.07350.57960.093*0.456 (12)
H29E0.63700.04400.64660.093*0.456 (12)
H29F0.52350.12000.58990.093*0.456 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0219 (9)0.0233 (6)0.0229 (7)0.0010 (6)0.0007 (6)0.0021 (5)
O20.0246 (9)0.0228 (6)0.0288 (8)0.0018 (6)0.0024 (6)0.0033 (6)
O30.0204 (8)0.0212 (6)0.0143 (6)0.0028 (5)0.0033 (5)0.0012 (5)
O40.0217 (8)0.0167 (5)0.0160 (6)0.0024 (5)0.0029 (5)0.0039 (5)
O50.0325 (9)0.0191 (6)0.0113 (5)0.0044 (6)0.0046 (5)0.0006 (5)
C10.0210 (10)0.0230 (8)0.0138 (7)0.0014 (7)0.0006 (7)0.0011 (6)
C20.0228 (12)0.0302 (10)0.0247 (10)0.0051 (8)0.0019 (8)0.0086 (8)
C30.0182 (10)0.0230 (8)0.0183 (8)0.0025 (7)0.0008 (7)0.0030 (6)
C40.0161 (9)0.0209 (7)0.0125 (7)0.0010 (6)0.0011 (6)0.0009 (6)
C50.0164 (10)0.0184 (7)0.0127 (7)0.0020 (6)0.0012 (6)0.0022 (6)
C60.0166 (9)0.0144 (6)0.0118 (7)0.0031 (6)0.0019 (6)0.0014 (5)
C70.0194 (10)0.0138 (6)0.0123 (7)0.0019 (6)0.0022 (6)0.0009 (5)
C80.0188 (10)0.0159 (6)0.0132 (7)0.0026 (6)0.0016 (6)0.0001 (6)
C90.0152 (9)0.0153 (6)0.0117 (7)0.0017 (6)0.0030 (6)0.0015 (5)
C100.0206 (10)0.0158 (6)0.0117 (7)0.0029 (6)0.0048 (6)0.0016 (5)
C110.0229 (10)0.0146 (6)0.0119 (7)0.0022 (6)0.0027 (6)0.0019 (5)
C120.0253 (11)0.0175 (7)0.0155 (8)0.0039 (7)0.0048 (7)0.0022 (6)
C130.0144 (9)0.0183 (7)0.0149 (7)0.0040 (6)0.0026 (6)0.0013 (6)
C140.0205 (10)0.0158 (6)0.0136 (7)0.0007 (6)0.0025 (7)0.0005 (6)
C150.0198 (10)0.0177 (7)0.0124 (7)0.0017 (6)0.0001 (6)0.0012 (6)
C160.0200 (10)0.0163 (7)0.0160 (8)0.0001 (6)0.0004 (7)0.0017 (6)
C170.0158 (10)0.0197 (7)0.0181 (8)0.0023 (7)0.0007 (7)0.0004 (6)
C180.0146 (9)0.0182 (7)0.0141 (7)0.0001 (6)0.0024 (6)0.0015 (6)
C190.0187 (11)0.0293 (9)0.0210 (9)0.0009 (8)0.0064 (8)0.0006 (7)
C200.0201 (10)0.0131 (6)0.0113 (7)0.0029 (6)0.0025 (6)0.0003 (5)
C210.0242 (11)0.0148 (7)0.0161 (8)0.0032 (7)0.0019 (7)0.0010 (6)
C220.0212 (11)0.0161 (7)0.0209 (9)0.0034 (7)0.0030 (7)0.0004 (6)
C230.0215 (10)0.0206 (7)0.0128 (7)0.0030 (7)0.0039 (7)0.0030 (6)
C240.0264 (11)0.0206 (8)0.0176 (8)0.0010 (7)0.0007 (8)0.0007 (6)
O60.0309 (12)0.0763 (16)0.0382 (11)0.0096 (11)0.0003 (9)0.0100 (10)
C250.0201 (14)0.076 (2)0.0350 (13)0.0049 (13)0.0010 (10)0.0122 (13)
C260.0292 (15)0.0341 (12)0.0613 (18)0.0059 (10)0.0088 (13)0.0112 (12)
C270.0371 (17)0.0327 (12)0.0599 (18)0.0066 (11)0.0110 (14)0.0003 (12)
C28A0.035 (3)0.041 (3)0.032 (2)0.010 (2)0.0076 (19)0.002 (2)
C29A0.044 (4)0.052 (5)0.038 (3)0.010 (4)0.003 (3)0.016 (3)
C28B0.040 (4)0.070 (6)0.067 (4)0.012 (4)0.014 (3)0.008 (4)
C29B0.064 (7)0.076 (9)0.040 (4)0.000 (7)0.004 (4)0.023 (5)
Geometric parameters (Å, º) top
O1—C11.321 (2)C15—C161.522 (2)
O1—H10.863 (18)C15—H151.00
O2—C11.213 (2)C16—C171.531 (3)
O3—C71.446 (2)C16—H16A0.99
O3—H30.829 (17)C16—H16B0.99
O4—C111.435 (2)C17—C181.552 (3)
O4—H40.853 (17)C17—H17A0.99
O5—C151.438 (2)C17—H17B0.99
O5—H50.819 (17)C18—C191.542 (3)
C1—C21.512 (3)C19—H19A0.98
C2—C31.519 (3)C19—H19B0.98
C2—H2A0.99C19—H19C0.98
C2—H2B0.99C20—C211.528 (2)
C3—C41.540 (3)C20—H201.00
C3—H3A0.99C21—C221.536 (3)
C3—H3B0.99C21—H21A0.99
C4—C241.533 (3)C21—H21B0.99
C4—C51.539 (3)C22—H22A0.99
C4—H4A1.00C22—H22B0.99
C5—C61.557 (3)C23—H23A0.98
C5—C221.565 (3)C23—H23B0.98
C5—H5A1.00C23—H23C0.98
C6—C231.535 (3)C24—H24A0.98
C6—C201.545 (2)C24—H24B0.98
C6—C71.551 (2)C24—H24C0.98
C7—C81.531 (3)O6—C251.216 (4)
C7—H71.00C25—C261.493 (5)
C8—C91.549 (2)C25—C28A1.507 (5)
C8—H8A0.99C25—C28B1.566 (7)
C8—H8B0.99C26—C271.519 (5)
C9—C101.549 (2)C26—H26A0.99
C9—C181.553 (3)C26—H26B0.99
C9—H91.00C27—H27A0.98
C10—C201.512 (3)C27—H27B0.98
C10—C111.532 (2)C27—H27C0.98
C10—H101.00C28A—C29A1.512 (10)
C11—C121.522 (3)C28A—H28A0.99
C11—H111.00C28A—H28B0.99
C12—C131.539 (3)C29A—H29A0.98
C12—H12A0.99C29A—H29B0.98
C12—H12B0.99C29A—H29C0.98
C13—C141.532 (3)C28B—C29B1.531 (12)
C13—C181.556 (3)C28B—H28C0.99
C13—H131.00C28B—H28D0.99
C14—C151.513 (3)C29B—H29D0.98
C14—H14A0.99C29B—H29E0.98
C14—H14B0.99C29B—H29F0.98
C1—O1—H1102 (3)C16—C15—H15109.7
C7—O3—H3110.1 (18)C15—C16—C17110.16 (15)
C11—O4—H4110 (2)C15—C16—H16A109.6
C15—O5—H5108 (2)C17—C16—H16A109.6
O2—C1—O1123.3 (2)C15—C16—H16B109.6
O2—C1—C2124.76 (19)C17—C16—H16B109.6
O1—C1—C2111.94 (17)H16A—C16—H16B108.1
C1—C2—C3112.27 (17)C16—C17—C18114.91 (15)
C1—C2—H2A109.2C16—C17—H17A108.5
C3—C2—H2A109.2C18—C17—H17A108.5
C1—C2—H2B109.2C16—C17—H17B108.5
C3—C2—H2B109.2C18—C17—H17B108.5
H2A—C2—H2B107.9H17A—C17—H17B107.5
C2—C3—C4114.88 (16)C19—C18—C17106.18 (15)
C2—C3—H3A108.5C19—C18—C9111.55 (15)
C4—C3—H3A108.5C17—C18—C9112.66 (15)
C2—C3—H3B108.5C19—C18—C13108.94 (15)
C4—C3—H3B108.5C17—C18—C13107.34 (15)
H3A—C3—H3B107.5C9—C18—C13109.99 (15)
C24—C4—C5112.17 (15)C18—C19—H19A109.5
C24—C4—C3111.29 (17)C18—C19—H19B109.5
C5—C4—C3108.30 (15)H19A—C19—H19B109.5
C24—C4—H4A108.3C18—C19—H19C109.5
C5—C4—H4A108.3H19A—C19—H19C109.5
C3—C4—H4A108.3H19B—C19—H19C109.5
C4—C5—C6120.00 (15)C10—C20—C21116.68 (15)
C4—C5—C22111.09 (15)C10—C20—C6114.70 (15)
C6—C5—C22102.97 (15)C21—C20—C6104.34 (14)
C4—C5—H5A107.4C10—C20—H20106.8
C6—C5—H5A107.4C21—C20—H20106.8
C22—C5—H5A107.4C6—C20—H20106.8
C23—C6—C20112.62 (15)C20—C21—C22103.65 (15)
C23—C6—C7109.12 (14)C20—C21—H21A111.0
C20—C6—C7106.72 (14)C22—C21—H21A111.0
C23—C6—C5109.88 (15)C20—C21—H21B111.0
C20—C6—C599.58 (14)C22—C21—H21B111.0
C7—C6—C5118.64 (15)H21A—C21—H21B109.0
O3—C7—C8107.52 (14)C21—C22—C5107.16 (15)
O3—C7—C6112.12 (14)C21—C22—H22A110.3
C8—C7—C6111.33 (15)C5—C22—H22A110.3
O3—C7—H7108.6C21—C22—H22B110.3
C8—C7—H7108.6C5—C22—H22B110.3
C6—C7—H7108.6H22A—C22—H22B108.5
C7—C8—C9115.26 (15)C6—C23—H23A109.5
C7—C8—H8A108.5C6—C23—H23B109.5
C9—C8—H8A108.5H23A—C23—H23B109.5
C7—C8—H8B108.5C6—C23—H23C109.5
C9—C8—H8B108.5H23A—C23—H23C109.5
H8A—C8—H8B107.5H23B—C23—H23C109.5
C8—C9—C10109.93 (14)C4—C24—H24A109.5
C8—C9—C18113.95 (15)C4—C24—H24B109.5
C10—C9—C18111.23 (14)H24A—C24—H24B109.5
C8—C9—H9107.1C4—C24—H24C109.5
C10—C9—H9107.1H24A—C24—H24C109.5
C18—C9—H9107.1H24B—C24—H24C109.5
C20—C10—C11111.43 (15)O6—C25—C26123.0 (3)
C20—C10—C9110.51 (14)O6—C25—C28A124.6 (3)
C11—C10—C9111.81 (14)C26—C25—C28A111.2 (3)
C20—C10—H10107.6O6—C25—C28B111.1 (5)
C11—C10—H10107.6C26—C25—C28B122.8 (5)
C9—C10—H10107.6C25—C26—C27115.1 (2)
O4—C11—C12112.81 (15)C25—C26—H26A108.5
O4—C11—C10107.84 (15)C27—C26—H26A108.5
C12—C11—C10111.06 (16)C25—C26—H26B108.5
O4—C11—H11108.3C27—C26—H26B108.5
C12—C11—H11108.3H26A—C26—H26B107.5
C10—C11—H11108.3C26—C27—H27A109.5
C11—C12—C13114.33 (15)C26—C27—H27B109.5
C11—C12—H12A108.7H27A—C27—H27B109.5
C13—C12—H12A108.7C26—C27—H27C109.5
C11—C12—H12B108.7H27A—C27—H27C109.5
C13—C12—H12B108.7H27B—C27—H27C109.5
H12A—C12—H12B107.6C25—C28A—C29A113.1 (7)
C14—C13—C12110.39 (15)C25—C28A—H28A109.0
C14—C13—C18113.39 (14)C29A—C28A—H28A109.0
C12—C13—C18112.17 (15)C25—C28A—H28B109.0
C14—C13—H13106.8C29A—C28A—H28B109.0
C12—C13—H13106.8H28A—C28A—H28B107.8
C18—C13—H13106.8C29B—C28B—C25107.4 (8)
C15—C14—C13113.64 (16)C29B—C28B—H28C110.2
C15—C14—H14A108.8C25—C28B—H28C110.2
C13—C14—H14A108.8C29B—C28B—H28D110.2
C15—C14—H14B108.8C25—C28B—H28D110.2
C13—C14—H14B108.8H28C—C28B—H28D108.5
H14A—C14—H14B107.7C28B—C29B—H29D109.5
O5—C15—C14109.59 (16)C28B—C29B—H29E109.5
O5—C15—C16108.85 (15)H29D—C29B—H29E109.5
C14—C15—C16109.21 (15)C28B—C29B—H29F109.5
O5—C15—H15109.7H29D—C29B—H29F109.5
C14—C15—H15109.7H29E—C29B—H29F109.5
O2—C1—C2—C321.4 (3)C14—C15—C16—C1757.0 (2)
O1—C1—C2—C3157.19 (18)C15—C16—C17—C1858.4 (2)
C1—C2—C3—C4174.76 (18)C16—C17—C18—C19169.14 (16)
C2—C3—C4—C2461.3 (2)C16—C17—C18—C968.5 (2)
C2—C3—C4—C5174.98 (17)C16—C17—C18—C1352.7 (2)
C24—C4—C5—C660.7 (2)C8—C9—C18—C1959.65 (19)
C3—C4—C5—C6176.08 (16)C10—C9—C18—C1965.29 (18)
C24—C4—C5—C22179.25 (17)C8—C9—C18—C1759.65 (19)
C3—C4—C5—C2256.0 (2)C10—C9—C18—C17175.40 (14)
C4—C5—C6—C2346.1 (2)C8—C9—C18—C13179.35 (14)
C22—C5—C6—C2377.91 (17)C10—C9—C18—C1355.70 (17)
C4—C5—C6—C20164.52 (15)C14—C13—C18—C19163.94 (17)
C22—C5—C6—C2040.51 (16)C12—C13—C18—C1970.2 (2)
C4—C5—C6—C780.4 (2)C14—C13—C18—C1749.4 (2)
C22—C5—C6—C7155.63 (15)C12—C13—C18—C17175.25 (16)
C23—C6—C7—O3172.37 (15)C14—C13—C18—C973.51 (19)
C20—C6—C7—O365.68 (19)C12—C13—C18—C952.37 (19)
C5—C6—C7—O345.5 (2)C11—C10—C20—C2153.6 (2)
C23—C6—C7—C867.13 (18)C9—C10—C20—C21178.56 (14)
C20—C6—C7—C854.82 (18)C11—C10—C20—C6176.03 (14)
C5—C6—C7—C8166.04 (14)C9—C10—C20—C659.00 (18)
O3—C7—C8—C969.17 (18)C23—C6—C20—C1059.83 (19)
C6—C7—C8—C954.01 (19)C7—C6—C20—C1059.89 (19)
C7—C8—C9—C1050.4 (2)C5—C6—C20—C10176.19 (14)
C7—C8—C9—C18176.02 (14)C23—C6—C20—C2169.1 (2)
C8—C9—C10—C2050.60 (18)C7—C6—C20—C21171.23 (15)
C18—C9—C10—C20177.76 (14)C5—C6—C20—C2147.30 (17)
C8—C9—C10—C11175.35 (16)C10—C20—C21—C22162.53 (15)
C18—C9—C10—C1157.48 (19)C6—C20—C21—C2234.85 (19)
C20—C10—C11—O454.32 (18)C20—C21—C22—C58.5 (2)
C9—C10—C11—O469.92 (19)C4—C5—C22—C21150.16 (16)
C20—C10—C11—C12178.40 (14)C6—C5—C22—C2120.46 (19)
C9—C10—C11—C1254.16 (19)O6—C25—C26—C2716.7 (5)
O4—C11—C12—C1369.58 (19)C28A—C25—C26—C27151.5 (4)
C10—C11—C12—C1351.6 (2)C28B—C25—C26—C27175.2 (5)
C11—C12—C13—C1476.0 (2)O6—C25—C28A—C29A17.7 (9)
C11—C12—C13—C1851.5 (2)C26—C25—C28A—C29A174.4 (6)
C12—C13—C14—C15178.72 (16)C28B—C25—C28A—C29A55.7 (9)
C18—C13—C14—C1554.5 (2)O6—C25—C28B—C29B66.6 (12)
C13—C14—C15—O5175.71 (15)C26—C25—C28B—C29B132.7 (10)
C13—C14—C15—C1656.6 (2)C28A—C25—C28B—C29B55.7 (12)
O5—C15—C16—C17176.63 (16)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O4i0.87 (3)1.84 (3)2.672 (2)160 (4)
O3—H3···O2i0.83 (2)2.08 (2)2.879 (2)160 (2)
O4—H4···O5ii0.86 (2)1.81 (2)2.6499 (19)165 (2)
O5—H5···O3ii0.82 (2)2.10 (3)2.869 (2)157 (2)
Symmetry codes: (i) x+1, y+1/2, z+2; (ii) x, y1/2, z+1.
 

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