#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568935.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1568935
loop_
_publ_author_name
'Guerrero-Luna, Gabriel'
'Hernández-Linares, María-Guadalupe'
'Cárdenas García, Maura'
'Bernès, Sylvain'
_publ_section_title
;
 (23R,231 S,25S)-231,26-Epoxy-23-ethylfurost-20(22)-en-3β-ol
;
_journal_coeditor_code           BT4138
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230344
_journal_paper_doi               10.1107/S2414314623003449
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C29 H46 O3'
_chemical_formula_moiety         'C29 H46 O3'
_chemical_formula_sum            'C29 H46 O3'
_chemical_formula_weight         442.66
_chemical_name_systematic
(23R,23¹S,25S)-23¹,26-Epoxy-23-ethylfurost-20(22)-en-3β-ol
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.308(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3829(7)
_cell_length_b                   12.6897(8)
_cell_length_c                   15.9539(17)
_cell_measurement_reflns_used    7481
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.41
_cell_volume                     1267.1(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
publCif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15499
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.497
_diffrn_reflns_theta_min         2.414
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.55
_diffrn_source_power             0.03575
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       irregular
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.0100(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2018; Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   0.702
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.702
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2283
_reflns_number_total             4669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bt4138.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1568935
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.997
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7075(7) 0.3112(3) 0.7615(3) 0.0303(10) Uani d 1 . .
H H1A 0.621334 0.309403 0.806762 0.036 Uiso calc 1 . .
H H1B 0.674723 0.246376 0.726844 0.036 Uiso calc 1 . .
C C2 0.9432(7) 0.3097(3) 0.8037(3) 0.0335(11) Uani d 1 . .
H H2A 0.972593 0.247124 0.841295 0.040 Uiso calc 1 . .
H H2B 1.030808 0.303861 0.759143 0.040 Uiso calc 1 . .
C C3 1.0065(6) 0.4089(3) 0.8563(2) 0.0353(10) Uani d 1 . .
H H3 1.165276 0.410355 0.875704 0.042 Uiso calc 1 . .
O O3 0.9070(5) 0.4036(2) 0.93021(18) 0.0447(8) Uani d 1 . .
H H3A 0.972(8) 0.449(3) 0.967(3) 0.067 Uiso d 1 . .
C C4 0.9355(6) 0.5075(3) 0.8039(2) 0.0313(10) Uani d 1 . .
H H4A 1.024977 0.515500 0.760204 0.038 Uiso calc 1 . .
H H4B 0.961535 0.569582 0.842168 0.038 Uiso calc 1 . .
C C5 0.7003(7) 0.5073(3) 0.7592(2) 0.0304(10) Uani d 1 . .
H H5 0.612950 0.506869 0.804783 0.036 Uiso calc 1 . .
C C6 0.6443(7) 0.6089(3) 0.7069(3) 0.0369(12) Uani d 1 . .
H H6A 0.487038 0.614593 0.689524 0.044 Uiso calc 1 . .
H H6B 0.695409 0.670465 0.743349 0.044 Uiso calc 1 . .
C C7 0.7433(7) 0.6119(3) 0.6272(2) 0.0332(11) Uani d 1 . .
H H7A 0.900717 0.615808 0.644573 0.040 Uiso calc 1 . .
H H7B 0.693851 0.675862 0.593581 0.040 Uiso calc 1 . .
C C8 0.6827(6) 0.5142(3) 0.5712(2) 0.0257(9) Uani d 1 . .
H H8 0.524350 0.514261 0.550355 0.031 Uiso calc 1 . .
C C9 0.7450(6) 0.4127(3) 0.6240(2) 0.0234(9) Uani d 1 . .
H H9 0.902181 0.417847 0.646833 0.028 Uiso calc 1 . .
C C10 0.6379(6) 0.4079(3) 0.7034(2) 0.0255(9) Uani d 1 . .
C C11 0.7125(7) 0.3130(3) 0.5679(3) 0.0287(10) Uani d 1 . .
H H11A 0.775839 0.252065 0.602689 0.034 Uiso calc 1 . .
H H11B 0.557409 0.299583 0.549940 0.034 Uiso calc 1 . .
C C12 0.8121(7) 0.3202(3) 0.4879(2) 0.0283(10) Uani d 1 . .
H H12A 0.969689 0.322403 0.505309 0.034 Uiso calc 1 . .
H H12B 0.773442 0.256685 0.452232 0.034 Uiso calc 1 . .
C C13 0.7352(6) 0.4182(3) 0.4354(2) 0.0229(9) Uani d 1 . .
C C14 0.7897(6) 0.5144(3) 0.4943(2) 0.0235(9) Uani d 1 . .
H H14 0.947049 0.511511 0.517207 0.028 Uiso calc 1 . .
C C15 0.7515(7) 0.6089(3) 0.4321(2) 0.0314(11) Uani d 1 . .
H H15A 0.597790 0.626844 0.416707 0.038 Uiso calc 1 . .
H H15B 0.832343 0.671696 0.457074 0.038 Uiso calc 1 . .
C C16 0.8341(7) 0.5686(3) 0.3548(2) 0.0288(10) Uani d 1 . .
H H16 0.975553 0.601243 0.352721 0.035 Uiso calc 1 . .
O O16 0.6841(4) 0.58617(17) 0.27418(16) 0.0291(7) Uani d 1 . .
C C17 0.8563(6) 0.4468(3) 0.3631(3) 0.0251(10) Uani d 1 . .
H H17 1.010420 0.427022 0.380546 0.030 Uiso calc 1 . .
C C18 0.4938(5) 0.4103(3) 0.3978(2) 0.0277(9) Uani d 1 . .
H H18A 0.466708 0.349055 0.359841 0.042 Uiso calc 1 . .
H H18B 0.446279 0.474441 0.365412 0.042 Uiso calc 1 . .
H H18C 0.415055 0.402417 0.444388 0.042 Uiso calc 1 . .
C C19 0.3914(5) 0.4007(4) 0.6764(3) 0.0373(10) Uani d 1 . .
H H19A 0.339983 0.455995 0.634456 0.056 Uiso calc 1 . .
H H19B 0.326656 0.410169 0.726717 0.056 Uiso calc 1 . .
H H19C 0.351771 0.331534 0.650887 0.056 Uiso calc 1 . .
C C20 0.7720(5) 0.4121(3) 0.2728(2) 0.0246(9) Uani d 1 . .
C C21 0.7993(7) 0.3020(3) 0.2430(3) 0.0340(11) Uani d 1 . .
H H21A 0.720725 0.253044 0.273020 0.051 Uiso calc 1 . .
H H21B 0.951313 0.283437 0.255138 0.051 Uiso calc 1 . .
H H21C 0.743733 0.297329 0.181338 0.051 Uiso calc 1 . .
C C22 0.6775(6) 0.4928(3) 0.2281(2) 0.0261(10) Uani d 1 . .
C C23 0.5667(6) 0.5036(3) 0.1365(2) 0.0268(9) Uani d 1 . .
H H23 0.585841 0.436189 0.106392 0.032 Uiso calc 1 . .
C C24 0.6676(6) 0.5930(3) 0.0927(2) 0.0300(10) Uani d 1 . .
H H24A 0.662424 0.659391 0.124732 0.036 Uiso calc 1 . .
H H24B 0.819359 0.576203 0.093234 0.036 Uiso calc 1 . .
C C25 0.5498(7) 0.6076(3) 0.0008(3) 0.0338(10) Uani d 1 . .
H H25 0.565143 0.541937 -0.032062 0.041 Uiso calc 1 . .
C C26 0.3142(7) 0.6251(3) 0.0011(3) 0.0381(12) Uani d 1 . .
H H26A 0.297184 0.690286 0.033231 0.046 Uiso calc 1 . .
H H26B 0.235255 0.634484 -0.058357 0.046 Uiso calc 1 . .
O O26 0.2251(4) 0.53738(19) 0.03962(17) 0.0344(8) Uani d 1 . .
C C27 0.3263(6) 0.5230(3) 0.1284(2) 0.0276(10) Uani d 1 . .
H H27 0.304525 0.587849 0.161257 0.033 Uiso calc 1 . .
C C28 0.6418(7) 0.6999(3) -0.0415(3) 0.0475(13) Uani d 1 . .
H H28A 0.612316 0.765851 -0.014044 0.071 Uiso calc 1 . .
H H28B 0.575716 0.702249 -0.102335 0.071 Uiso calc 1 . .
H H28C 0.796571 0.690815 -0.035290 0.071 Uiso calc 1 . .
C C29 0.2096(6) 0.4323(3) 0.1596(3) 0.0335(11) Uani d 1 . .
H H29A 0.059098 0.451242 0.155687 0.050 Uiso calc 1 . .
H H29B 0.274301 0.416708 0.219255 0.050 Uiso calc 1 . .
H H29C 0.219447 0.370062 0.124274 0.050 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 114.6(3) ?
C2 C1 H1A . . 108.6 ?
C10 C1 H1A . . 108.6 ?
C2 C1 H1B . . 108.6 ?
C10 C1 H1B . . 108.6 ?
H1A C1 H1B . . 107.6 ?
C3 C2 C1 . . 111.4(3) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
O3 C3 C2 . . 107.4(3) ?
O3 C3 C4 . . 110.7(3) ?
C2 C3 C4 . . 111.0(3) ?
O3 C3 H3 . . 109.2 ?
C2 C3 H3 . . 109.2 ?
C4 C3 H3 . . 109.2 ?
C3 O3 H3A . . 107(3) ?
C3 C4 C5 . . 114.5(3) ?
C3 C4 H4A . . 108.6 ?
C5 C4 H4A . . 108.6 ?
C3 C4 H4B . . 108.6 ?
C5 C4 H4B . . 108.6 ?
H4A C4 H4B . . 107.6 ?
C4 C5 C6 . . 110.7(3) ?
C4 C5 C10 . . 112.8(3) ?
C6 C5 C10 . . 111.4(3) ?
C4 C5 H5 . . 107.2 ?
C6 C5 H5 . . 107.2 ?
C10 C5 H5 . . 107.2 ?
C7 C6 C5 . . 112.4(3) ?
C7 C6 H6A . . 109.1 ?
C5 C6 H6A . . 109.1 ?
C7 C6 H6B . . 109.1 ?
C5 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.9 ?
C6 C7 C8 . . 111.5(3) ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7B . . 109.3 ?
C8 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C14 C8 C7 . . 111.6(3) ?
C14 C8 C9 . . 109.5(3) ?
C7 C8 C9 . . 110.3(3) ?
C14 C8 H8 . . 108.5 ?
C7 C8 H8 . . 108.5 ?
C9 C8 H8 . . 108.5 ?
C11 C9 C8 . . 112.1(3) ?
C11 C9 C10 . . 114.2(3) ?
C8 C9 C10 . . 111.6(3) ?
C11 C9 H9 . . 106.0 ?
C8 C9 H9 . . 106.0 ?
C10 C9 H9 . . 106.0 ?
C19 C10 C5 . . 109.9(3) ?
C19 C10 C1 . . 106.0(3) ?
C5 C10 C1 . . 106.8(3) ?
C19 C10 C9 . . 111.2(3) ?
C5 C10 C9 . . 109.4(3) ?
C1 C10 C9 . . 113.5(3) ?
C12 C11 C9 . . 113.7(3) ?
C12 C11 H11A . . 108.8 ?
C9 C11 H11A . . 108.8 ?
C12 C11 H11B . . 108.8 ?
C9 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C13 C12 C11 . . 111.3(3) ?
C13 C12 H12A . . 109.4 ?
C11 C12 H12A . . 109.4 ?
C13 C12 H12B . . 109.4 ?
C11 C12 H12B . . 109.4 ?
H12A C12 H12B . . 108.0 ?
C12 C13 C14 . . 107.6(3) ?
C12 C13 C18 . . 110.5(3) ?
C14 C13 C18 . . 112.2(3) ?
C12 C13 C17 . . 116.4(3) ?
C14 C13 C17 . . 100.5(3) ?
C18 C13 C17 . . 109.3(3) ?
C8 C14 C13 . . 114.1(3) ?
C8 C14 C15 . . 118.8(3) ?
C13 C14 C15 . . 103.6(3) ?
C8 C14 H14 . . 106.5 ?
C13 C14 H14 . . 106.5 ?
C15 C14 H14 . . 106.5 ?
C16 C15 C14 . . 102.9(3) ?
C16 C15 H15A . . 111.2 ?
C14 C15 H15A . . 111.2 ?
C16 C15 H15B . . 111.2 ?
C14 C15 H15B . . 111.2 ?
H15A C15 H15B . . 109.1 ?
O16 C16 C15 . . 113.0(3) ?
O16 C16 C17 . . 105.0(3) ?
C15 C16 C17 . . 107.8(3) ?
O16 C16 H16 . . 110.3 ?
C15 C16 H16 . . 110.3 ?
C17 C16 H16 . . 110.3 ?
C22 O16 C16 . . 106.4(3) ?
C20 C17 C13 . . 120.5(3) ?
C20 C17 C16 . . 101.5(3) ?
C13 C17 C16 . . 104.2(3) ?
C20 C17 H17 . . 109.9 ?
C13 C17 H17 . . 109.9 ?
C16 C17 H17 . . 109.9 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C20 C21 . . 128.3(4) ?
C22 C20 C17 . . 109.3(3) ?
C21 C20 C17 . . 122.4(3) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 O16 . . 114.2(3) ?
C20 C22 C23 . . 132.4(4) ?
O16 C22 C23 . . 113.4(3) ?
C22 C23 C27 . . 111.7(3) ?
C22 C23 C24 . . 110.6(3) ?
C27 C23 C24 . . 110.2(3) ?
C22 C23 H23 . . 108.1 ?
C27 C23 H23 . . 108.1 ?
C24 C23 H23 . . 108.1 ?
C25 C24 C23 . . 110.9(3) ?
C25 C24 H24A . . 109.5 ?
C23 C24 H24A . . 109.5 ?
C25 C24 H24B . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 108.1 ?
C26 C25 C24 . . 108.5(3) ?
C26 C25 C28 . . 110.9(3) ?
C24 C25 C28 . . 111.1(3) ?
C26 C25 H25 . . 108.8 ?
C24 C25 H25 . . 108.8 ?
C28 C25 H25 . . 108.8 ?
O26 C26 C25 . . 111.2(3) ?
O26 C26 H26A . . 109.4 ?
C25 C26 H26A . . 109.4 ?
O26 C26 H26B . . 109.4 ?
C25 C26 H26B . . 109.4 ?
H26A C26 H26B . . 108.0 ?
C26 O26 C27 . . 112.1(3) ?
O26 C27 C29 . . 105.4(3) ?
O26 C27 C23 . . 110.4(3) ?
C29 C27 C23 . . 113.6(3) ?
O26 C27 H27 . . 109.1 ?
C29 C27 H27 . . 109.1 ?
C23 C27 H27 . . 109.1 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.523(5) ?
C1 C10 . 1.551(5) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.523(5) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 O3 . 1.446(4) ?
C3 C4 . 1.524(5) ?
C3 H3 . 1.0000 ?
O3 H3A . 0.87(4) ?
C4 C5 . 1.531(5) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.539(5) ?
C5 C10 . 1.550(5) ?
C5 H5 . 1.0000 ?
C6 C7 . 1.527(5) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.532(5) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C14 . 1.517(5) ?
C8 C9 . 1.548(5) ?
C8 H8 . 1.0000 ?
C9 C11 . 1.540(5) ?
C9 C10 . 1.554(5) ?
C9 H9 . 1.0000 ?
C10 C19 . 1.550(5) ?
C11 C12 . 1.537(5) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.525(5) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.538(5) ?
C13 C18 . 1.543(5) ?
C13 C17 . 1.552(5) ?
C14 C15 . 1.545(5) ?
C14 H14 . 1.0000 ?
C15 C16 . 1.521(5) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 O16 . 1.462(4) ?
C16 C17 . 1.556(4) ?
C16 H16 . 1.0000 ?
O16 C22 . 1.391(4) ?
C17 C20 . 1.501(5) ?
C17 H17 . 1.0000 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C22 . 1.324(5) ?
C20 C21 . 1.498(5) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 C23 . 1.500(5) ?
C23 C27 . 1.535(5) ?
C23 C24 . 1.538(5) ?
C23 H23 . 1.0000 ?
C24 C25 . 1.522(5) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.521(5) ?
C25 C28 . 1.525(5) ?
C25 H25 . 1.0000 ?
C26 O26 . 1.441(4) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
O26 C27 . 1.449(4) ?
C27 C29 . 1.507(5) ?
C27 H27 . 1.0000 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3A O26 1_656 0.87(4) 2.11(4) 2.943(4) 159(5) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . 56.8(4) ?
C1 C2 C3 O3 . . . . 70.1(4) ?
C1 C2 C3 C4 . . . . -51.1(4) ?
O3 C3 C4 C5 . . . . -68.4(4) ?
C2 C3 C4 C5 . . . . 50.8(4) ?
C3 C4 C5 C6 . . . . -179.1(3) ?
C3 C4 C5 C10 . . . . -53.6(5) ?
C4 C5 C6 C7 . . . . 71.5(4) ?
C10 C5 C6 C7 . . . . -54.9(5) ?
C5 C6 C7 C8 . . . . 54.7(4) ?
C6 C7 C8 C14 . . . . -177.2(3) ?
C6 C7 C8 C9 . . . . -55.3(4) ?
C14 C8 C9 C11 . . . . -49.8(4) ?
C7 C8 C9 C11 . . . . -173.0(4) ?
C14 C8 C9 C10 . . . . -179.5(3) ?
C7 C8 C9 C10 . . . . 57.4(4) ?
C4 C5 C10 C19 . . . . 167.6(3) ?
C6 C5 C10 C19 . . . . -67.1(4) ?
C4 C5 C10 C1 . . . . 53.1(4) ?
C6 C5 C10 C1 . . . . 178.3(4) ?
C4 C5 C10 C9 . . . . -70.1(4) ?
C6 C5 C10 C9 . . . . 55.1(4) ?
C2 C1 C10 C19 . . . . -173.3(3) ?
C2 C1 C10 C5 . . . . -56.1(4) ?
C2 C1 C10 C9 . . . . 64.5(4) ?
C11 C9 C10 C19 . . . . -64.1(4) ?
C8 C9 C10 C19 . . . . 64.5(4) ?
C11 C9 C10 C5 . . . . 174.4(3) ?
C8 C9 C10 C5 . . . . -57.0(4) ?
C11 C9 C10 C1 . . . . 55.3(4) ?
C8 C9 C10 C1 . . . . -176.2(3) ?
C8 C9 C11 C12 . . . . 49.6(4) ?
C10 C9 C11 C12 . . . . 177.9(3) ?
C9 C11 C12 C13 . . . . -53.6(4) ?
C11 C12 C13 C14 . . . . 56.6(4) ?
C11 C12 C13 C18 . . . . -66.2(4) ?
C11 C12 C13 C17 . . . . 168.4(3) ?
C7 C8 C14 C13 . . . . 180.0(3) ?
C9 C8 C14 C13 . . . . 57.6(4) ?
C7 C8 C14 C15 . . . . -57.3(4) ?
C9 C8 C14 C15 . . . . -179.7(3) ?
C12 C13 C14 C8 . . . . -61.0(4) ?
C18 C13 C14 C8 . . . . 60.7(4) ?
C17 C13 C14 C8 . . . . 176.8(3) ?
C12 C13 C14 C15 . . . . 168.3(3) ?
C18 C13 C14 C15 . . . . -70.0(4) ?
C17 C13 C14 C15 . . . . 46.1(4) ?
C8 C14 C15 C16 . . . . -166.3(3) ?
C13 C14 C15 C16 . . . . -38.5(4) ?
C14 C15 C16 O16 . . . . 131.1(3) ?
C14 C15 C16 C17 . . . . 15.5(4) ?
C15 C16 O16 C22 . . . . -135.1(3) ?
C17 C16 O16 C22 . . . . -17.8(4) ?
C12 C13 C17 C20 . . . . 95.8(4) ?
C14 C13 C17 C20 . . . . -148.4(3) ?
C18 C13 C17 C20 . . . . -30.2(5) ?
C12 C13 C17 C16 . . . . -151.3(3) ?
C14 C13 C17 C16 . . . . -35.5(4) ?
C18 C13 C17 C16 . . . . 82.6(4) ?
O16 C16 C17 C20 . . . . 17.8(4) ?
C15 C16 C17 C20 . . . . 138.5(3) ?
O16 C16 C17 C13 . . . . -108.1(4) ?
C15 C16 C17 C13 . . . . 12.7(4) ?
C13 C17 C20 C22 . . . . 102.3(4) ?
C16 C17 C20 C22 . . . . -12.0(4) ?
C13 C17 C20 C21 . . . . -78.2(5) ?
C16 C17 C20 C21 . . . . 167.5(3) ?
C21 C20 C22 O16 . . . . -178.3(3) ?
C17 C20 C22 O16 . . . . 1.2(5) ?
C21 C20 C22 C23 . . . . 0.7(7) ?
C17 C20 C22 C23 . . . . -179.9(4) ?
C16 O16 C22 C20 . . . . 11.1(4) ?
C16 O16 C22 C23 . . . . -168.1(3) ?
C20 C22 C23 C27 . . . . 112.5(5) ?
O16 C22 C23 C27 . . . . -68.5(4) ?
C20 C22 C23 C24 . . . . -124.5(5) ?
O16 C22 C23 C24 . . . . 54.5(4) ?
C22 C23 C24 C25 . . . . -177.5(3) ?
C27 C23 C24 C25 . . . . -53.6(4) ?
C23 C24 C25 C26 . . . . 54.9(4) ?
C23 C24 C25 C28 . . . . 177.0(3) ?
C24 C25 C26 O26 . . . . -58.8(4) ?
C28 C25 C26 O26 . . . . 179.0(3) ?
C25 C26 O26 C27 . . . . 62.2(4) ?
C26 O26 C27 C29 . . . . 177.6(3) ?
C26 O26 C27 C23 . . . . -59.3(4) ?
C22 C23 C27 O26 . . . . 177.7(3) ?
C24 C23 C27 O26 . . . . 54.4(4) ?
C22 C23 C27 C29 . . . . -64.2(4) ?
C24 C23 C27 C29 . . . . 172.6(3) ?
