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The structure of the title compound, C26H38O6, is described. Two mol­ecules of the title compound are related by a twofold non-crystallographic symmetry operation. There is an extensive hydrogen-bonding network, as well as van der Waals interactions between alkyl groups.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802000466/na6127sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802000466/na6127Isup2.hkl
Contains datablock I

CCDC reference: 145735

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.056
  • wR factor = 0.166
  • Data-to-parameter ratio = 7.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
THETM_01 Alert B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5608 PLAT_731 Alert B Bond Calc 1.51(5), Rep 1.517(11) .... 4.55 s.u-Ratio C51 -C52 1.555 1.555
Yellow Alert Alert Level C:
REFNR_01 Alert C Ratio of reflections to parameters is < 8 for a non-centrosymmetric structure, where ZMAX < 18 sine(theta)/lambda 0.5608 Proportion of unique data used 1.0000 Ratio reflections to parameters 7.4907 PLAT_731 Alert C Bond Calc 1.539(19), Rep 1.539(9) .... 2.11 s.u-Ratio C25 -C26 1.555 1.555 PLAT_731 Alert C Bond Calc 1.50(2), Rep 1.496(9) .... 2.22 s.u-Ratio C49 -C50 1.555 1.555 PLAT_737 Alert C D...A Calc 2.774(4), Rep 2.770(10) .... 2.50 s.u-Ratio O2 -O10 1.555 1.545 PLAT_737 Alert C D...A Calc 2.690(4), Rep 2.690(10) .... 2.50 s.u-Ratio O8 -O4 1.555 1.565 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 23.49 From the CIF: _reflns_number_total 4045 Count of symmetry unique reflns 4069 Completeness (_total/calc) 99.41% 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 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.
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
5 Alert Level C = Please check

Computing details top

Data collection: COLLECT (Nonius, 1999); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK (Otwinoswki & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON98 (Spek, 1999) and ORTEP-3 (Farrugia, 1997).

2-[(7R,9S,10R,12E)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5H- 6-oxa-benzocyclododecen-7-yl]ethyl octanoate top
Crystal data top
C26H38O6F(000) = 968
Mr = 446.56Dx = 1.145 Mg m3
Monoclinic, P21Melting point: not measured K
Hall symbol: P 2ybMo Kα radiation, λ = 0.71069 Å
a = 14.7661 (3) ÅCell parameters from 16547 reflections
b = 10.5226 (2) Åθ = 1.0–23.5°
c = 16.8753 (5) ŵ = 0.08 mm1
β = 98.8586 (7)°T = 293 K
V = 2590.77 (11) Å3Parallelpiped, colorless
Z = 40.42 × 0.36 × 0.18 mm
Data collection top
Nonius KappaCCD
diffractometer
3198 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.027
Graphite monochromatorθmax = 23.5°, θmin = 2.4°
φ scansh = 1616
7442 measured reflectionsk = 1011
4045 independent reflectionsl = 1818
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)] = 0.057Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.166H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.1107P)2 + 0.3625P]
where P = (Fo2 + 2Fc2)/3
4045 reflections(Δ/σ)max = 0.005
540 parametersΔρmax = 0.33 e Å3
9 restraintsΔρmin = 0.39 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.

The apparent disorder of the CH2 and CH3 groups of the heptyl chain of the octanoic acid, the following bond distance have been restrained to be 1.53 A within 0.01 s.u.: C22—C23, C23—C24, C24—C25, C25—C26 and C48—C49, C49—C50, C50—C51 and C51—C52 for both alkyl chains. No angles were restrained. Atoms C22 through C26, C48 through 52 have been refine isotropically.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.0480 (3)0.0241 (4)0.1210 (3)0.0560 (12)
O10.0637 (2)0.0713 (4)0.0167 (2)0.0709 (10)
H10.03380.09940.04980.106*
C20.0152 (3)0.0860 (5)0.0587 (4)0.0649 (14)
C30.0644 (4)0.1584 (5)0.0734 (4)0.0736 (16)
H30.08490.20270.03190.088*
C40.1115 (4)0.1638 (6)0.1484 (5)0.088 (2)
H40.16490.21180.15840.106*
C50.0816 (4)0.0987 (7)0.2107 (5)0.087 (2)
H50.11540.10330.26190.104*
C60.0012 (4)0.0261 (6)0.1982 (4)0.0697 (15)
C70.0303 (4)0.0448 (7)0.2665 (4)0.0869 (18)
H7A0.03060.13490.25440.104*
H7B0.01430.03130.31430.104*
C80.1222 (4)0.0096 (6)0.2850 (3)0.0745 (15)
H80.13690.07640.28190.089*
C90.1845 (5)0.0856 (7)0.3050 (4)0.0826 (18)
H90.16900.17120.30980.099*
C100.2786 (4)0.0509 (7)0.3212 (4)0.0838 (17)
H10A0.28770.03950.31180.101*
H10B0.28140.06650.37740.101*
C120.3568 (4)0.1216 (5)0.2714 (3)0.0654 (13)
H120.35580.20810.29290.078*
C110.4492 (4)0.0656 (6)0.2808 (4)0.0843 (18)
H11A0.45840.07320.33570.126*
H11B0.49680.11080.24700.126*
H11C0.45090.02240.26580.126*
C130.3432 (3)0.1339 (4)0.1840 (3)0.0551 (12)
H130.28320.17310.18280.066*
O20.4123 (2)0.2155 (3)0.1408 (2)0.0634 (9)
H20.39220.28800.13970.095*
C140.3468 (3)0.0090 (4)0.1375 (3)0.0530 (11)
H14A0.41040.01540.12150.064*
H14B0.31720.05700.17240.064*
C150.3006 (3)0.0175 (4)0.0635 (3)0.0471 (11)
H150.29810.10670.04720.057*
O30.20636 (19)0.0326 (3)0.08295 (19)0.0510 (8)
C160.1363 (3)0.0468 (5)0.1022 (3)0.0548 (12)
O40.1454 (2)0.1608 (3)0.1051 (3)0.0726 (10)
C170.3458 (3)0.0605 (5)0.0071 (3)0.0517 (11)
H17A0.41090.04200.01670.062*
H17B0.33840.15000.00590.062*
C180.3060 (3)0.0336 (5)0.0821 (3)0.0585 (12)
H18A0.24600.07240.07910.070*
H18B0.30000.05720.08950.070*
O50.3689 (2)0.0875 (4)0.1475 (2)0.0673 (9)
C190.3582 (4)0.0544 (6)0.2215 (3)0.0655 (13)
C200.4304 (4)0.1171 (7)0.2828 (3)0.0817 (17)
H20A0.48920.11030.26430.098*
H20B0.41590.20670.28560.098*
O60.2994 (3)0.0143 (5)0.2356 (2)0.0970 (15)
C210.4389 (5)0.0634 (9)0.3637 (4)0.098 (2)
H21A0.45790.02470.36210.117*
H21B0.37950.06530.38140.117*
C220.5085 (6)0.1362 (9)0.4242 (4)0.115 (3)
H22A0.56630.14130.40370.138*
H22B0.48650.22230.42920.138*
C230.5249 (9)0.0767 (13)0.5050 (5)0.174 (5)
H23A0.55530.00430.50140.209*
H23B0.46630.06030.52230.209*
C240.5836 (7)0.1595 (12)0.5682 (7)0.160 (4)*
H24A0.54700.23170.58000.192*
H24B0.59780.11030.61710.192*
C250.6701 (8)0.2078 (16)0.5465 (8)0.186 (5)*
H25A0.65850.27760.50880.223*
H25B0.70220.14110.52250.223*
C260.7267 (10)0.2533 (15)0.6257 (8)0.195 (6)*
H26A0.68780.29900.65640.293*
H26B0.77510.30800.61430.293*
H26C0.75260.18110.65590.293*
C270.4071 (3)0.3765 (5)0.1188 (3)0.0570 (12)
O70.4521 (2)0.3568 (4)0.0203 (2)0.0652 (9)
H7C0.49130.32400.05370.098*
C280.4681 (3)0.3268 (4)0.0539 (3)0.0570 (12)
C290.5420 (4)0.2505 (5)0.0684 (4)0.0671 (14)
H290.58180.21530.02600.081*
C300.5544 (4)0.2290 (6)0.1459 (5)0.0785 (17)
H300.60250.17740.15600.094*
C310.4970 (4)0.2823 (6)0.2097 (4)0.0809 (17)
H310.50870.26910.26160.097*
C320.4222 (4)0.3549 (5)0.1973 (4)0.0680 (14)
C330.3580 (4)0.4080 (8)0.2686 (4)0.0874 (19)
H33A0.36350.49990.26770.105*
H33B0.37850.37830.31720.105*
C340.2597 (4)0.3750 (6)0.2730 (3)0.0784 (16)
H340.24650.29330.25730.094*
C350.1899 (5)0.4494 (7)0.2968 (4)0.0815 (17)
H350.20390.53030.31350.098*
C360.0914 (5)0.4203 (7)0.3005 (4)0.0865 (18)
H36A0.08550.33470.28070.104*
H36B0.06270.42190.35620.104*
C370.0386 (4)0.5112 (5)0.2526 (3)0.0705 (15)
H370.03480.59300.28070.085*
C380.0606 (4)0.4669 (7)0.2517 (5)0.095 (2)
H38A0.09170.45920.30580.142*
H38B0.09190.52790.22340.142*
H38C0.06010.38590.22550.142*
C390.0903 (3)0.5351 (4)0.1690 (3)0.0587 (12)
H390.15040.57050.17440.070*
O80.0410 (2)0.6291 (3)0.1296 (2)0.0674 (10)
H8A0.06750.69760.12890.101*
C400.1054 (3)0.4194 (5)0.1147 (3)0.0600 (13)
H40A0.04970.40270.09260.072*
H40B0.11710.34630.14660.072*
C410.1843 (3)0.4338 (4)0.0460 (3)0.0547 (12)
H410.19420.52400.03300.066*
C420.3285 (3)0.4528 (5)0.0998 (3)0.0532 (12)
O90.2678 (2)0.3794 (3)0.0715 (2)0.0545 (8)
O100.3188 (2)0.5660 (3)0.1096 (3)0.0706 (10)
C430.1713 (3)0.3616 (5)0.0280 (3)0.0579 (12)
H43A0.11240.38430.04260.069*
H43B0.16990.27150.01590.069*
C440.2442 (4)0.3855 (6)0.0981 (3)0.0680 (14)
H44A0.30220.35040.08840.082*
H44B0.25180.47610.10770.082*
O110.2145 (3)0.3242 (4)0.1662 (2)0.0789 (11)
O120.3076 (4)0.4453 (7)0.2512 (3)0.1121 (17)
C450.2515 (5)0.3631 (7)0.2393 (4)0.0817 (17)
C460.2132 (5)0.2943 (8)0.3029 (4)0.0912 (19)
H46A0.23000.20530.30080.109*
H46B0.14690.29940.29160.109*
C470.2437 (6)0.3418 (13)0.3852 (5)0.136 (3)
H47A0.21720.42530.39010.164*
H47B0.30980.35180.39300.164*
C480.2184 (7)0.2571 (13)0.4525 (8)0.164 (4)*
H48A0.24570.17390.44850.196*
H48B0.24480.29320.50380.196*
C490.1168 (8)0.2412 (16)0.4510 (8)0.189 (5)*
H49A0.09060.32580.44990.227*
H49B0.09270.20150.40020.227*
C500.0794 (10)0.1687 (18)0.5150 (9)0.207 (6)*
H50A0.09940.21090.56570.248*
H50B0.10710.08480.51840.248*
C510.0256 (11)0.152 (3)0.5057 (15)0.285 (10)*
H51A0.04620.10270.45760.342*
H51B0.04050.10370.55110.342*
C520.076 (3)0.277 (4)0.501 (3)0.68 (5)*
H52A0.14120.26180.49401.014*
H52B0.06210.32500.45571.014*
H52C0.05810.32470.54911.014*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.045 (3)0.045 (3)0.079 (3)0.012 (2)0.012 (3)0.006 (2)
O10.053 (2)0.073 (2)0.089 (3)0.0026 (18)0.0198 (19)0.006 (2)
C20.045 (3)0.049 (3)0.101 (4)0.011 (2)0.013 (3)0.010 (3)
C30.051 (3)0.054 (3)0.120 (5)0.005 (2)0.025 (3)0.020 (3)
C40.047 (3)0.079 (4)0.138 (6)0.011 (3)0.014 (4)0.043 (4)
C50.044 (3)0.092 (4)0.120 (5)0.004 (3)0.003 (3)0.029 (4)
C60.051 (3)0.072 (3)0.084 (4)0.010 (3)0.002 (3)0.011 (3)
C70.072 (4)0.096 (4)0.085 (4)0.007 (3)0.012 (3)0.003 (4)
C80.078 (4)0.075 (4)0.066 (3)0.003 (3)0.003 (3)0.003 (3)
C90.092 (4)0.084 (4)0.065 (4)0.002 (4)0.008 (3)0.007 (3)
C100.097 (5)0.096 (4)0.060 (3)0.002 (4)0.017 (3)0.002 (3)
C120.073 (3)0.056 (3)0.072 (3)0.003 (3)0.025 (3)0.007 (2)
C110.089 (4)0.083 (4)0.090 (4)0.009 (3)0.042 (3)0.004 (3)
C130.046 (2)0.050 (3)0.070 (3)0.008 (2)0.012 (2)0.002 (2)
O20.0526 (19)0.0456 (17)0.092 (3)0.0038 (15)0.0125 (18)0.0000 (16)
C140.050 (3)0.041 (2)0.068 (3)0.002 (2)0.009 (2)0.001 (2)
C150.040 (2)0.035 (2)0.067 (3)0.0013 (18)0.008 (2)0.000 (2)
O30.0426 (16)0.0356 (15)0.073 (2)0.0043 (13)0.0032 (14)0.0014 (13)
C160.048 (3)0.047 (3)0.069 (3)0.010 (2)0.008 (2)0.004 (2)
O40.058 (2)0.038 (2)0.123 (3)0.0137 (15)0.018 (2)0.0052 (18)
C170.042 (2)0.049 (2)0.064 (3)0.001 (2)0.004 (2)0.003 (2)
C180.047 (3)0.055 (3)0.071 (3)0.001 (2)0.002 (2)0.002 (2)
O50.065 (2)0.071 (2)0.063 (2)0.0088 (18)0.0018 (17)0.0051 (18)
C190.057 (3)0.072 (3)0.066 (4)0.009 (3)0.006 (3)0.003 (3)
C200.078 (4)0.092 (4)0.073 (4)0.005 (3)0.003 (3)0.010 (3)
O60.082 (3)0.138 (4)0.070 (3)0.030 (3)0.010 (2)0.013 (3)
C210.103 (5)0.117 (5)0.069 (4)0.001 (4)0.000 (3)0.006 (4)
C220.141 (7)0.123 (6)0.073 (4)0.002 (6)0.008 (4)0.009 (4)
C230.194 (12)0.207 (12)0.105 (7)0.032 (10)0.027 (7)0.014 (8)
C270.046 (3)0.047 (3)0.081 (4)0.013 (2)0.017 (2)0.001 (2)
O70.0464 (18)0.072 (2)0.075 (2)0.0029 (16)0.0027 (16)0.0064 (18)
C280.046 (3)0.044 (2)0.079 (4)0.007 (2)0.004 (2)0.004 (2)
C290.050 (3)0.063 (3)0.088 (4)0.003 (2)0.011 (3)0.006 (3)
C300.053 (3)0.071 (4)0.115 (5)0.002 (3)0.023 (3)0.011 (4)
C310.075 (4)0.079 (4)0.096 (5)0.011 (3)0.033 (4)0.015 (3)
C320.061 (3)0.064 (3)0.083 (4)0.012 (3)0.024 (3)0.003 (3)
C330.085 (4)0.107 (5)0.070 (4)0.004 (4)0.014 (3)0.004 (3)
C340.085 (4)0.077 (4)0.069 (4)0.007 (3)0.001 (3)0.006 (3)
C350.085 (4)0.089 (4)0.069 (4)0.003 (4)0.008 (3)0.001 (3)
C360.091 (4)0.083 (4)0.078 (4)0.001 (3)0.012 (3)0.005 (3)
C370.066 (3)0.059 (3)0.079 (4)0.008 (3)0.012 (3)0.011 (3)
C380.060 (4)0.085 (4)0.130 (6)0.016 (3)0.014 (4)0.007 (4)
C390.046 (3)0.042 (2)0.086 (4)0.007 (2)0.000 (2)0.004 (2)
O80.054 (2)0.0431 (18)0.106 (3)0.0071 (15)0.0156 (18)0.0035 (17)
C400.053 (3)0.044 (3)0.080 (3)0.006 (2)0.003 (3)0.005 (2)
C410.045 (3)0.043 (2)0.076 (3)0.001 (2)0.011 (2)0.001 (2)
C420.047 (3)0.045 (3)0.067 (3)0.010 (2)0.006 (2)0.003 (2)
O90.0485 (17)0.0384 (16)0.078 (2)0.0047 (14)0.0152 (15)0.0035 (14)
O100.056 (2)0.040 (2)0.117 (3)0.0070 (15)0.0158 (19)0.0069 (18)
C430.051 (3)0.048 (3)0.076 (3)0.002 (2)0.015 (2)0.001 (2)
C440.070 (3)0.066 (3)0.070 (3)0.002 (3)0.017 (3)0.002 (3)
O110.096 (3)0.071 (2)0.070 (3)0.000 (2)0.015 (2)0.002 (2)
O120.087 (3)0.154 (5)0.093 (3)0.022 (4)0.006 (3)0.011 (3)
C450.064 (4)0.099 (5)0.081 (4)0.025 (4)0.008 (3)0.004 (4)
C460.090 (4)0.109 (5)0.074 (4)0.018 (4)0.010 (3)0.000 (4)
C470.121 (6)0.203 (10)0.084 (5)0.002 (7)0.010 (4)0.002 (6)
Geometric parameters (Å, º) top
C1—C21.385 (8)C27—C321.395 (8)
C1—C61.390 (8)C27—C281.408 (7)
C1—C161.493 (7)C27—C421.486 (7)
O1—C21.370 (7)O7—C281.348 (6)
O1—H10.8200O7—H7C0.8200
C2—C31.390 (7)C28—C291.406 (7)
C3—C41.349 (10)C29—C301.367 (9)
C3—H30.9300C29—H290.9300
C4—C51.383 (10)C30—C311.382 (9)
C4—H40.9300C30—H300.9300
C5—C61.401 (8)C31—C321.385 (8)
C5—H50.9300C31—H310.9300
C6—C71.506 (9)C32—C331.519 (9)
C7—C81.485 (9)C33—C341.482 (9)
C7—H7A0.9700C33—H33A0.9700
C7—H7B0.9700C33—H33B0.9700
C8—C91.303 (9)C34—C351.308 (9)
C8—H80.9300C34—H340.9300
C9—C101.502 (9)C35—C361.479 (9)
C9—H90.9300C35—H350.9300
C10—C121.514 (9)C36—C371.539 (9)
C10—H10A0.9700C36—H36A0.9700
C10—H10B0.9700C36—H36B0.9700
C12—C111.517 (8)C37—C391.518 (8)
C12—C131.523 (7)C37—C381.539 (8)
C12—H120.9800C37—H370.9800
C11—H11A0.9600C38—H38A0.9600
C11—H11B0.9600C38—H38B0.9600
C11—H11C0.9600C38—H38C0.9600
C13—O21.443 (6)C39—O81.449 (6)
C13—C141.528 (7)C39—C401.520 (7)
C13—H130.9800C39—H390.9800
O2—H20.8200O8—H8A0.8200
C14—C151.515 (7)C40—C411.519 (7)
C14—H14A0.9700C40—H40A0.9700
C14—H14B0.9700C40—H40B0.9700
C15—O31.477 (5)C41—O91.483 (5)
C15—C171.514 (6)C41—C431.498 (7)
C15—H150.9800C41—H410.9800
O3—C161.331 (5)C42—O101.208 (6)
C16—O41.209 (6)C42—O91.327 (6)
C17—C181.502 (7)C43—C441.493 (8)
C17—H17A0.9700C43—H43A0.9700
C17—H17B0.9700C43—H43B0.9700
C18—O51.444 (6)C44—O111.444 (7)
C18—H18A0.9700C44—H44A0.9700
C18—H18B0.9700C44—H44B0.9700
O5—C191.329 (7)O11—C451.334 (8)
C19—O61.181 (7)O12—C451.193 (9)
C19—C201.517 (8)C45—C461.478 (10)
C20—C211.464 (9)C46—C471.480 (11)
C20—H20A0.9700C46—H46A0.9700
C20—H20B0.9700C46—H46B0.9700
C21—C221.538 (10)C47—C481.534 (15)
C21—H21A0.9700C47—H47A0.9700
C21—H21B0.9700C47—H47B0.9700
C22—C231.485 (9)C48—C491.506 (9)
C22—H22A0.9700C48—H48A0.9700
C22—H22B0.9700C48—H48B0.9700
C23—C241.538 (9)C49—C501.496 (9)
C23—H23A0.9700C49—H49A0.9700
C23—H23B0.9700C49—H49B0.9700
C24—C251.472 (9)C50—C511.545 (10)
C24—H24A0.9700C50—H50A0.9700
C24—H24B0.9700C50—H50B0.9700
C25—C261.539 (9)C51—C521.517 (11)
C25—H25A0.9700C51—H51A0.9700
C25—H25B0.9700C51—H51B0.9700
C26—H26A0.9600C52—H52A0.9600
C26—H26B0.9600C52—H52B0.9600
C26—H26C0.9600C52—H52C0.9600
C2—C1—C6120.7 (5)C32—C27—C28120.1 (5)
C2—C1—C16118.1 (5)C32—C27—C42122.5 (5)
C6—C1—C16121.2 (5)C28—C27—C42117.4 (5)
C2—O1—H1109.5C28—O7—H7C109.5
O1—C2—C1117.2 (4)O7—C28—C29123.2 (5)
O1—C2—C3122.3 (6)O7—C28—C27116.9 (4)
C1—C2—C3120.5 (6)C29—C28—C27119.9 (5)
C4—C3—C2119.3 (6)C30—C29—C28118.9 (6)
C4—C3—H3120.3C30—C29—H29120.6
C2—C3—H3120.3C28—C29—H29120.6
C3—C4—C5120.9 (6)C29—C30—C31121.4 (6)
C3—C4—H4119.5C29—C30—H30119.3
C5—C4—H4119.5C31—C30—H30119.3
C4—C5—C6121.2 (6)C30—C31—C32121.0 (6)
C4—C5—H5119.4C30—C31—H31119.5
C6—C5—H5119.4C32—C31—H31119.5
C1—C6—C5117.3 (6)C31—C32—C27118.7 (6)
C1—C6—C7122.1 (5)C31—C32—C33119.9 (6)
C5—C6—C7120.6 (6)C27—C32—C33121.4 (5)
C8—C7—C6115.9 (5)C34—C33—C32116.2 (5)
C8—C7—H7A108.3C34—C33—H33A108.2
C6—C7—H7A108.3C32—C33—H33A108.2
C8—C7—H7B108.3C34—C33—H33B108.2
C6—C7—H7B108.3C32—C33—H33B108.2
H7A—C7—H7B107.4H33A—C33—H33B107.4
C9—C8—C7127.3 (6)C35—C34—C33126.5 (6)
C9—C8—H8116.4C35—C34—H34116.7
C7—C8—H8116.4C33—C34—H34116.7
C8—C9—C10127.4 (7)C34—C35—C36127.9 (7)
C8—C9—H9116.3C34—C35—H35116.1
C10—C9—H9116.3C36—C35—H35116.1
C9—C10—C12115.2 (5)C35—C36—C37115.1 (5)
C9—C10—H10A108.5C35—C36—H36A108.5
C12—C10—H10A108.5C37—C36—H36A108.5
C9—C10—H10B108.5C35—C36—H36B108.5
C12—C10—H10B108.5C37—C36—H36B108.5
H10A—C10—H10B107.5H36A—C36—H36B107.5
C10—C12—C11111.8 (5)C39—C37—C38112.6 (5)
C10—C12—C13112.1 (4)C39—C37—C36111.6 (4)
C11—C12—C13112.9 (5)C38—C37—C36112.1 (5)
C10—C12—H12106.5C39—C37—H37106.7
C11—C12—H12106.5C38—C37—H37106.7
C13—C12—H12106.5C36—C37—H37106.7
C12—C11—H11A109.5C37—C38—H38A109.5
C12—C11—H11B109.5C37—C38—H38B109.5
H11A—C11—H11B109.5H38A—C38—H38B109.5
C12—C11—H11C109.5C37—C38—H38C109.5
H11A—C11—H11C109.5H38A—C38—H38C109.5
H11B—C11—H11C109.5H38B—C38—H38C109.5
O2—C13—C12110.6 (4)O8—C39—C37108.8 (4)
O2—C13—C14106.6 (4)O8—C39—C40107.9 (4)
C12—C13—C14115.1 (4)C37—C39—C40115.7 (4)
O2—C13—H13108.1O8—C39—H39108.0
C12—C13—H13108.1C37—C39—H39108.0
C14—C13—H13108.1C40—C39—H39108.0
C13—O2—H2109.5C39—O8—H8A109.5
C15—C14—C13112.8 (4)C41—C40—C39113.9 (4)
C15—C14—H14A109.0C41—C40—H40A108.8
C13—C14—H14A109.0C39—C40—H40A108.8
C15—C14—H14B109.0C41—C40—H40B108.8
C13—C14—H14B109.0C39—C40—H40B108.8
H14A—C14—H14B107.8H40A—C40—H40B107.7
O3—C15—C17105.5 (3)O9—C41—C43105.4 (4)
O3—C15—C14108.9 (3)O9—C41—C40108.3 (4)
C17—C15—C14114.6 (4)C43—C41—C40113.8 (4)
O3—C15—H15109.2O9—C41—H41109.7
C17—C15—H15109.2C43—C41—H41109.7
C14—C15—H15109.2C40—C41—H41109.7
C16—O3—C15120.1 (3)O10—C42—O9123.5 (5)
O4—C16—O3123.1 (5)O10—C42—C27125.6 (5)
O4—C16—C1125.9 (4)O9—C42—C27110.9 (4)
O3—C16—C1111.0 (4)C42—O9—C41121.2 (4)
C18—C17—C15112.3 (4)C44—C43—C41114.0 (4)
C18—C17—H17A109.2C44—C43—H43A108.8
C15—C17—H17A109.2C41—C43—H43A108.8
C18—C17—H17B109.2C44—C43—H43B108.8
C15—C17—H17B109.2C41—C43—H43B108.8
H17A—C17—H17B107.9H43A—C43—H43B107.6
O5—C18—C17106.3 (4)O11—C44—C43106.6 (4)
O5—C18—H18A110.5O11—C44—H44A110.4
C17—C18—H18A110.5C43—C44—H44A110.4
O5—C18—H18B110.5O11—C44—H44B110.4
C17—C18—H18B110.5C43—C44—H44B110.4
H18A—C18—H18B108.7H44A—C44—H44B108.6
C19—O5—C18117.4 (4)C45—O11—C44117.8 (5)
O6—C19—O5123.2 (5)O12—C45—O11123.6 (7)
O6—C19—C20126.1 (6)O12—C45—C46124.5 (6)
O5—C19—C20110.7 (5)O11—C45—C46111.9 (6)
C21—C20—C19114.7 (6)C45—C46—C47114.9 (7)
C21—C20—H20A108.6C45—C46—H46A108.5
C19—C20—H20A108.6C47—C46—H46A108.5
C21—C20—H20B108.6C45—C46—H46B108.5
C19—C20—H20B108.6C47—C46—H46B108.5
H20A—C20—H20B107.6H46A—C46—H46B107.5
C20—C21—C22112.3 (7)C46—C47—C48115.2 (10)
C20—C21—H21A109.1C46—C47—H47A108.5
C22—C21—H21A109.1C48—C47—H47A108.5
C20—C21—H21B109.1C46—C47—H47B108.5
C22—C21—H21B109.1C48—C47—H47B108.5
H21A—C21—H21B107.9H47A—C47—H47B107.5
C23—C22—C21113.4 (7)C49—C48—C47114.0 (10)
C23—C22—H22A108.9C49—C48—H48A108.8
C21—C22—H22A108.9C47—C48—H48A108.8
C23—C22—H22B108.9C49—C48—H48B108.8
C21—C22—H22B108.9C47—C48—H48B108.8
H22A—C22—H22B107.7H48A—C48—H48B107.7
C22—C23—C24113.1 (9)C50—C49—C48121.4 (12)
C22—C23—H23A109.0C50—C49—H49A107.0
C24—C23—H23A109.0C48—C49—H49A107.0
C22—C23—H23B109.0C50—C49—H49B107.0
C24—C23—H23B109.0C48—C49—H49B107.0
H23A—C23—H23B107.8H49A—C49—H49B106.7
C25—C24—C23116.1 (11)C49—C50—C51117.6 (15)
C25—C24—H24A108.3C49—C50—H50A107.9
C23—C24—H24A108.3C51—C50—H50A107.9
C25—C24—H24B108.3C49—C50—H50B107.9
C23—C24—H24B108.3C51—C50—H50B107.9
H24A—C24—H24B107.4H50A—C50—H50B107.2
C24—C25—C26105.5 (10)C52—C51—C50113 (3)
C24—C25—H25A110.6C52—C51—H51A109.1
C26—C25—H25A110.6C50—C51—H51A109.1
C24—C25—H25B110.6C52—C51—H51B109.1
C26—C25—H25B110.6C50—C51—H51B109.1
H25A—C25—H25B108.8H51A—C51—H51B107.8
C25—C26—H26A109.5C51—C52—H52A109.5
C25—C26—H26B109.5C51—C52—H52B109.5
H26A—C26—H26B109.5H52A—C52—H52B109.5
C25—C26—H26C109.5C51—C52—H52C109.5
H26A—C26—H26C109.5H52A—C52—H52C109.5
H26B—C26—H26C109.5H52B—C52—H52C109.5
C6—C1—C2—O1174.9 (4)C32—C27—C28—O7176.7 (4)
C16—C1—C2—O13.7 (6)C42—C27—C28—O72.4 (6)
C6—C1—C2—C34.4 (7)C32—C27—C28—C292.9 (7)
C16—C1—C2—C3177.0 (4)C42—C27—C28—C29178.0 (4)
O1—C2—C3—C4176.6 (5)O7—C28—C29—C30177.8 (5)
C1—C2—C3—C42.7 (7)C27—C28—C29—C301.8 (7)
C2—C3—C4—C50.3 (8)C28—C29—C30—C311.1 (8)
C3—C4—C5—C60.5 (9)C29—C30—C31—C322.9 (9)
C2—C1—C6—C53.6 (7)C30—C31—C32—C271.7 (8)
C16—C1—C6—C5177.8 (5)C30—C31—C32—C33177.6 (6)
C2—C1—C6—C7177.3 (5)C28—C27—C32—C311.2 (7)
C16—C1—C6—C71.3 (7)C42—C27—C32—C31179.8 (5)
C4—C5—C6—C11.2 (8)C28—C27—C32—C33179.5 (5)
C4—C5—C6—C7179.6 (6)C42—C27—C32—C330.5 (8)
C1—C6—C7—C858.9 (8)C31—C32—C33—C34124.4 (6)
C5—C6—C7—C8120.3 (6)C27—C32—C33—C3454.8 (8)
C6—C7—C8—C9140.4 (6)C32—C33—C34—C35141.9 (7)
C7—C8—C9—C10177.9 (6)C33—C34—C35—C36178.7 (6)
C8—C9—C10—C12124.5 (7)C34—C35—C36—C37123.0 (7)
C9—C10—C12—C11170.2 (5)C35—C36—C37—C3946.5 (7)
C9—C10—C12—C1342.2 (7)C35—C36—C37—C38173.8 (5)
C10—C12—C13—O2172.6 (4)C38—C37—C39—O857.6 (6)
C11—C12—C13—O260.0 (5)C36—C37—C39—O8175.3 (4)
C10—C12—C13—C1466.6 (6)C38—C37—C39—C4064.1 (6)
C11—C12—C13—C1460.9 (6)C36—C37—C39—C4063.0 (6)
O2—C13—C14—C1577.6 (5)O8—C39—C40—C4179.3 (5)
C12—C13—C14—C15159.4 (4)C37—C39—C40—C41158.5 (5)
C13—C14—C15—O397.2 (4)C39—C40—C41—O993.9 (5)
C13—C14—C15—C17144.9 (4)C39—C40—C41—C43149.3 (4)
C17—C15—O3—C16139.1 (4)C32—C27—C42—O1068.6 (7)
C14—C15—O3—C1697.4 (4)C28—C27—C42—O10110.5 (6)
C15—O3—C16—O40.3 (7)C32—C27—C42—O9110.1 (5)
C15—O3—C16—C1179.0 (4)C28—C27—C42—O970.8 (5)
C2—C1—C16—O4112.6 (6)O10—C42—O9—C412.9 (7)
C6—C1—C16—O466.0 (7)C27—C42—O9—C41178.3 (4)
C2—C1—C16—O368.7 (5)C43—C41—O9—C42140.6 (4)
C6—C1—C16—O3112.7 (5)C40—C41—O9—C4297.2 (5)
O3—C15—C17—C1868.7 (4)O9—C41—C43—C4467.2 (5)
C14—C15—C17—C18171.5 (4)C40—C41—C43—C44174.3 (4)
C15—C17—C18—O5165.8 (4)C41—C43—C44—O11171.9 (4)
C17—C18—O5—C19166.9 (4)C43—C44—O11—C45159.6 (5)
C18—O5—C19—O61.4 (8)C44—O11—C45—O120.0 (9)
C18—O5—C19—C20179.0 (4)C44—O11—C45—C46178.6 (5)
O6—C19—C20—C2114.7 (10)O12—C45—C46—C474.9 (10)
O5—C19—C20—C21165.7 (6)O11—C45—C46—C47173.7 (7)
C19—C20—C21—C22176.3 (6)C45—C46—C47—C48169.5 (8)
C20—C21—C22—C23174.7 (9)C46—C47—C48—C4962.3 (15)
C21—C22—C23—C24171.7 (10)C47—C48—C49—C50176.1 (14)
C22—C23—C24—C2550.8 (17)C48—C49—C50—C51176.8 (18)
C23—C24—C25—C26164.5 (12)C49—C50—C51—C5258 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O8i0.821.892.70 (1)168
O2—H2···O10ii0.821.992.77 (1)160
O7—H7C···O2iii0.821.932.73 (1)167
O8—H8A···O4iv0.821.892.69 (1)166
C11—H11B···O20.962.582.96 (1)104
C13—H13···O40.982.593.40 (1)141
C15—H15···O40.982.392.74 (1)101
C38—H38B···O80.962.552.91 (1)102
C39—H39···O100.982.563.38 (1)142
Symmetry codes: (i) x, y1/2, z; (ii) x, y1, z; (iii) x+1, y+1/2, z; (iv) x, y+1, z.
 

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