#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/43/2224340.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_2224340
loop_
_publ_author_name
'Hernández Linares, María-Guadalupe'
'Sandoval Ramírez, Jesús'
'Meza Reyes, Socorro'
'Montiel Smith, Sara'
'Bernès, Sylvain'
_publ_section_title
(20S,2''S)-20-[4'-(3''-Hydroxy-2''-methylpropyl)-3'-methylisoxazol-5-yl]-5{β}-pregnan-3β,16β-diol
_journal_coeditor_code           JJ2015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3265
_journal_page_last               o3266
_journal_paper_doi               10.1107/S1600536809050478
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C29 H47 N O4'
_chemical_formula_moiety         'C29 H47 N O4'
_chemical_formula_sum            'C29 H47 N O4'
_chemical_formula_weight         473.68
_chemical_melting_point          500
_chemical_name_systematic
;
(20S,2''S)-20-[4'-(3''-Hydroxy-2''-methylpropyl)-3'-
methylisoxazol-5-yl]-5β-pregnan-3β,16β-diol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.500(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5540(8)
_cell_length_b                   30.131(4)
_cell_length_c                   7.1971(10)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      11.94
_cell_measurement_theta_min      3.73
_cell_volume                     1405.7(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8425
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.116
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2003
_reflns_number_total             2534
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jj2015.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405.6(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224340
_cod_database_fobs_code          2224340
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6068(5) 0.66437(9) 0.3655(4) 0.0550(8) Uani d . 1 . .
H H1B 0.7108 0.6874 0.3689 0.066 Uiso calc R 1 . .
H H1C 0.5438 0.6608 0.2357 0.066 Uiso calc R 1 . .
C C2 0.4435(5) 0.67967(10) 0.4788(5) 0.0647(9) Uani d . 1 . .
H H2A 0.3322 0.6581 0.4669 0.078 Uiso calc R 1 . .
H H2B 0.3868 0.7077 0.4293 0.078 Uiso calc R 1 . .
C C3 0.5310(6) 0.68522(11) 0.6842(5) 0.0726(9) Uani d . 1 . .
H H3A 0.4185 0.6922 0.7551 0.087 Uiso calc R 1 . .
C C4 0.6348(6) 0.64271(11) 0.7600(5) 0.0747(10) Uani d . 1 . .
H H4A 0.5305 0.6199 0.7616 0.090 Uiso calc R 1 . .
H H4B 0.6991 0.6476 0.8887 0.090 Uiso calc R 1 . .
C C5 0.7976(5) 0.62606(10) 0.6460(4) 0.0622(8) Uani d . 1 . .
H H5A 0.9072 0.6484 0.6565 0.075 Uiso calc R 1 . .
C C6 0.8957(7) 0.58263(12) 0.7296(5) 0.0806(11) Uani d . 1 . .
H H6B 1.0192 0.5765 0.6745 0.097 Uiso calc R 1 . .
H H6C 0.9364 0.5864 0.8638 0.097 Uiso calc R 1 . .
C C7 0.7507(7) 0.54323(11) 0.6954(5) 0.0737(10) Uani d . 1 . .
H H7A 0.6348 0.5477 0.7629 0.088 Uiso calc R 1 . .
H H7B 0.8227 0.5166 0.7443 0.088 Uiso calc R 1 . .
C C8 0.6706(5) 0.53673(9) 0.4874(4) 0.0524(7) Uani d . 1 . .
H H8A 0.7884 0.5303 0.4221 0.063 Uiso calc R 1 . .
C C9 0.5657(5) 0.57996(9) 0.4041(4) 0.0467(6) Uani d . 1 . .
H H9D 0.4531 0.5861 0.4760 0.056 Uiso calc R 1 . .
C C10 0.7136(4) 0.62065(9) 0.4332(4) 0.0504(7) Uani d . 1 . .
C C11 0.4650(5) 0.57340(9) 0.1993(4) 0.0531(7) Uani d . 1 . .
H H11B 0.3837 0.5995 0.1593 0.064 Uiso calc R 1 . .
H H11C 0.5729 0.5711 0.1210 0.064 Uiso calc R 1 . .
C C12 0.3259(5) 0.53243(9) 0.1663(4) 0.0534(7) Uani d . 1 . .
H H12A 0.2800 0.5290 0.0327 0.064 Uiso calc R 1 . .
H H12B 0.2049 0.5368 0.2272 0.064 Uiso calc R 1 . .
C C13 0.4376(4) 0.48992(8) 0.2428(4) 0.0448(6) Uani d . 1 . .
C C14 0.5181(5) 0.49856(9) 0.4517(4) 0.0519(7) Uani d . 1 . .
H H14C 0.3978 0.5071 0.5098 0.062 Uiso calc R 1 . .
C C15 0.5816(6) 0.45203(10) 0.5279(4) 0.0640(9) Uani d . 1 . .
H H15C 0.7132 0.4433 0.4931 0.077 Uiso calc R 1 . .
H H15D 0.5907 0.4510 0.6635 0.077 Uiso calc R 1 . .
C C16 0.4078(5) 0.42238(9) 0.4337(4) 0.0531(7) Uani d . 1 . .
H H16B 0.3074 0.4196 0.5213 0.064 Uiso calc R 1 . .
C C17 0.2987(4) 0.44850(9) 0.2579(4) 0.0476(7) Uani d . 1 . .
H H17C 0.1690 0.4597 0.2923 0.057 Uiso calc R 1 . .
C C18 0.6125(5) 0.47874(10) 0.1303(4) 0.0528(7) Uani d . 1 . .
H H18A 0.7116 0.5024 0.1432 0.079 Uiso calc R 1 . .
H H18B 0.5567 0.4751 0.0001 0.079 Uiso calc R 1 . .
H H18C 0.6784 0.4517 0.1772 0.079 Uiso calc R 1 . .
C C19 0.8950(5) 0.61529(13) 0.3227(6) 0.0778(10) Uani d . 1 . .
H H19B 0.8434 0.6123 0.1913 0.117 Uiso calc R 1 . .
H H19C 0.9725 0.5893 0.3655 0.117 Uiso calc R 1 . .
H H19D 0.9827 0.6409 0.3420 0.117 Uiso calc R 1 . .
C C20 0.2387(5) 0.41917(9) 0.0833(4) 0.0504(7) Uani d . 1 . .
H H20B 0.3654 0.4067 0.0478 0.061 Uiso calc R 1 . .
C C21 0.1250(5) 0.44472(10) -0.0881(5) 0.0631(8) Uani d . 1 . .
H H21C 0.0756 0.4241 -0.1861 0.095 Uiso calc R 1 . .
H H21D 0.2184 0.4653 -0.1331 0.095 Uiso calc R 1 . .
H H21E 0.0105 0.4606 -0.0515 0.095 Uiso calc R 1 . .
C C22 0.1037(4) 0.38157(9) 0.1246(4) 0.0499(7) Uani d . 1 . .
O O23 -0.0587(3) 0.39290(7) 0.2120(4) 0.0703(7) Uani d . 1 . .
N N24 -0.1752(4) 0.35417(10) 0.2322(4) 0.0703(8) Uani d . 1 . .
C C25 -0.0791(5) 0.32195(10) 0.1605(4) 0.0538(7) Uani d . 1 . .
C C26 0.1011(4) 0.33757(9) 0.0881(4) 0.0445(6) Uani d . 1 . .
C C27 -0.1567(5) 0.27556(11) 0.1658(5) 0.0661(9) Uani d . 1 . .
H H27D -0.2718 0.2748 0.2340 0.099 Uiso calc R 1 . .
H H27E -0.0487 0.2568 0.2268 0.099 Uiso calc R 1 . .
H H27F -0.1994 0.2652 0.0399 0.099 Uiso calc R 1 . .
C C28 0.2554(4) 0.31208(9) -0.0033(4) 0.0474(6) Uani d . 1 . .
H H28C 0.2499 0.2812 0.0334 0.057 Uiso calc R 1 . .
H H28D 0.3922 0.3231 0.0446 0.057 Uiso calc R 1 . .
C C29 0.2250(5) 0.31457(10) -0.2173(4) 0.0554(7) Uani d . 1 . .
H H29C 0.2155 0.3459 -0.2545 0.067 Uiso calc R 1 . .
C C30 0.0285(6) 0.2913(2) -0.3036(6) 0.123(2) Uani d . 1 . .
H H30B 0.0167 0.2925 -0.4381 0.185 Uiso calc R 1 . .
H H30C -0.0882 0.3059 -0.2641 0.185 Uiso calc R 1 . .
H H30D 0.0325 0.2609 -0.2633 0.185 Uiso calc R 1 . .
C C31 0.4103(5) 0.29436(10) -0.2882(4) 0.0624(8) Uani d . 1 . .
H H31C 0.5325 0.3107 -0.2351 0.075 Uiso calc R 1 . .
H H31D 0.4266 0.2641 -0.2429 0.075 Uiso calc R 1 . .
O O32 0.3985(5) 0.29406(8) -0.4864(3) 0.0788(8) Uani d . 1 . .
H H32 0.411(8) 0.3187(17) -0.533(7) 0.118 Uiso d . 1 . .
O O33 0.4750(3) 0.37840(6) 0.3970(3) 0.0570(6) Uani d . 1 . .
H H33 0.584(6) 0.3790(14) 0.345(5) 0.086 Uiso d . 1 . .
O O34 0.6814(5) 0.71965(8) 0.7127(4) 0.0898(9) Uani d . 1 . .
H H34 0.633(9) 0.743(2) 0.640(8) 0.135 Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 1
1 2 1
1 -4 0
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 H1B . . 108.6 ?
C10 C1 H1B . . 108.6 ?
C2 C1 H1C . . 108.6 ?
C10 C1 H1C . . 108.6 ?
H1B C1 H1C . . 107.6 ?
C1 C2 C3 . . 111.4(3) ?
C1 C2 H2A . . 109.4 ?
C3 C2 H2A . . 109.4 ?
C1 C2 H2B . . 109.4 ?
C3 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
O34 C3 C2 . . 112.0(3) ?
O34 C3 C4 . . 107.5(3) ?
C2 C3 C4 . . 110.1(3) ?
O34 C3 H3A . . 109.1 ?
C2 C3 H3A . . 109.1 ?
C4 C3 H3A . . 109.1 ?
C3 C4 C5 . . 113.4(3) ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4B . . 108.9 ?
C5 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
C4 C5 C6 . . 110.8(3) ?
C4 C5 C10 . . 112.9(3) ?
C6 C5 C10 . . 111.2(3) ?
C4 C5 H5A . . 107.2 ?
C6 C5 H5A . . 107.2 ?
C10 C5 H5A . . 107.2 ?
C7 C6 C5 . . 112.7(3) ?
C7 C6 H6B . . 109.1 ?
C5 C6 H6B . . 109.1 ?
C7 C6 H6C . . 109.1 ?
C5 C6 H6C . . 109.1 ?
H6B C6 H6C . . 107.8 ?
C6 C7 C8 . . 112.1(3) ?
C6 C7 H7A . . 109.2 ?
C8 C7 H7A . . 109.2 ?
C6 C7 H7B . . 109.2 ?
C8 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
C14 C8 C7 . . 112.7(3) ?
C14 C8 C9 . . 109.1(2) ?
C7 C8 C9 . . 109.9(2) ?
C14 C8 H8A . . 108.4 ?
C7 C8 H8A . . 108.4 ?
C9 C8 H8A . . 108.4 ?
C11 C9 C8 . . 111.5(2) ?
C11 C9 C10 . . 113.6(2) ?
C8 C9 C10 . . 112.2(2) ?
C11 C9 H9D . . 106.3 ?
C8 C9 H9D . . 106.3 ?
C10 C9 H9D . . 106.3 ?
C19 C10 C1 . . 106.1(3) ?
C19 C10 C5 . . 109.4(3) ?
C1 C10 C5 . . 107.5(2) ?
C19 C10 C9 . . 111.2(2) ?
C1 C10 C9 . . 112.7(2) ?
C5 C10 C9 . . 109.7(2) ?
C12 C11 C9 . . 114.4(2) ?
C12 C11 H11B . . 108.7 ?
C9 C11 H11B . . 108.7 ?
C12 C11 H11C . . 108.7 ?
C9 C11 H11C . . 108.7 ?
H11B C11 H11C . . 107.6 ?
C11 C12 C13 . . 112.0(2) ?
C11 C12 H12A . . 109.2 ?
C13 C12 H12A . . 109.2 ?
C11 C12 H12B . . 109.2 ?
C13 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
C18 C13 C12 . . 110.3(2) ?
C18 C13 C14 . . 112.2(2) ?
C12 C13 C14 . . 106.6(2) ?
C18 C13 C17 . . 110.5(2) ?
C12 C13 C17 . . 116.1(2) ?
C14 C13 C17 . . 100.8(2) ?
C8 C14 C13 . . 114.5(2) ?
C8 C14 C15 . . 119.5(3) ?
C13 C14 C15 . . 103.3(2) ?
C8 C14 H14C . . 106.2 ?
C13 C14 H14C . . 106.2 ?
C15 C14 H14C . . 106.2 ?
C16 C15 C14 . . 103.3(3) ?
C16 C15 H15C . . 111.1 ?
C14 C15 H15C . . 111.1 ?
C16 C15 H15D . . 111.1 ?
C14 C15 H15D . . 111.1 ?
H15C C15 H15D . . 109.1 ?
O33 C16 C15 . . 113.2(3) ?
O33 C16 C17 . . 115.5(2) ?
C15 C16 C17 . . 106.6(2) ?
O33 C16 H16B . . 107.0 ?
C15 C16 H16B . . 107.0 ?
C17 C16 H16B . . 107.0 ?
C20 C17 C13 . . 119.0(2) ?
C20 C17 C16 . . 113.6(2) ?
C13 C17 C16 . . 104.9(2) ?
C20 C17 H17C . . 106.2 ?
C13 C17 H17C . . 106.2 ?
C16 C17 H17C . . 106.2 ?
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 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C10 C19 H19D . . 109.5 ?
H19B C19 H19D . . 109.5 ?
H19C C19 H19D . . 109.5 ?
C22 C20 C17 . . 111.1(2) ?
C22 C20 C21 . . 107.8(2) ?
C17 C20 C21 . . 113.6(2) ?
C22 C20 H20B . . 108.1 ?
C17 C20 H20B . . 108.1 ?
C21 C20 H20B . . 108.1 ?
C20 C21 H21C . . 109.5 ?
C20 C21 H21D . . 109.5 ?
H21C C21 H21D . . 109.5 ?
C20 C21 H21E . . 109.5 ?
H21C C21 H21E . . 109.5 ?
H21D C21 H21E . . 109.5 ?
C26 C22 O23 . . 110.4(3) ?
C26 C22 C20 . . 134.1(3) ?
O23 C22 C20 . . 115.4(2) ?
C22 O23 N24 . . 108.2(2) ?
C25 N24 O23 . . 105.9(2) ?
N24 C25 C26 . . 111.7(3) ?
N24 C25 C27 . . 120.1(3) ?
C26 C25 C27 . . 128.1(3) ?
C22 C26 C25 . . 103.8(2) ?
C22 C26 C28 . . 126.8(3) ?
C25 C26 C28 . . 129.5(3) ?
C25 C27 H27D . . 109.5 ?
C25 C27 H27E . . 109.5 ?
H27D C27 H27E . . 109.5 ?
C25 C27 H27F . . 109.5 ?
H27D C27 H27F . . 109.5 ?
H27E C27 H27F . . 109.5 ?
C26 C28 C29 . . 115.0(2) ?
C26 C28 H28C . . 108.5 ?
C29 C28 H28C . . 108.5 ?
C26 C28 H28D . . 108.5 ?
C29 C28 H28D . . 108.5 ?
H28C C28 H28D . . 107.5 ?
C31 C29 C30 . . 110.6(3) ?
C31 C29 C28 . . 109.2(2) ?
C30 C29 C28 . . 111.5(3) ?
C31 C29 H29C . . 108.5 ?
C30 C29 H29C . . 108.5 ?
C28 C29 H29C . . 108.5 ?
C29 C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C30 H30D . . 109.5 ?
H30B C30 H30D . . 109.5 ?
H30C C30 H30D . . 109.5 ?
O32 C31 C29 . . 114.5(3) ?
O32 C31 H31C . . 108.6 ?
C29 C31 H31C . . 108.6 ?
O32 C31 H31D . . 108.6 ?
C29 C31 H31D . . 108.6 ?
H31C C31 H31D . . 107.6 ?
C31 O32 H32 . . 114(3) ?
C16 O33 H33 . . 111(3) ?
C3 O34 H34 . . 108(4) ?
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 . 1.511(5) ?
C1 C10 . 1.537(4) ?
C1 H1B . 0.9700 ?
C1 H1C . 0.9700 ?
C2 C3 . 1.514(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 O34 . 1.425(4) ?
C3 C4 . 1.514(5) ?
C3 H3A . 0.9800 ?
C4 C5 . 1.524(5) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.540(5) ?
C5 C10 . 1.558(4) ?
C5 H5A . 0.9800 ?
C6 C7 . 1.518(5) ?
C6 H6B . 0.9700 ?
C6 H6C . 0.9700 ?
C7 C8 . 1.524(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C14 . 1.521(4) ?
C8 C9 . 1.551(4) ?
C8 H8A . 0.9800 ?
C9 C11 . 1.536(4) ?
C9 C10 . 1.558(4) ?
C9 H9D . 0.9800 ?
C10 C19 . 1.534(4) ?
C11 C12 . 1.532(4) ?
C11 H11B . 0.9700 ?
C11 H11C . 0.9700 ?
C12 C13 . 1.536(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C18 . 1.535(4) ?
C13 C14 . 1.540(4) ?
C13 C17 . 1.558(4) ?
C14 C15 . 1.540(4) ?
C14 H14C . 0.9800 ?
C15 C16 . 1.525(5) ?
C15 H15C . 0.9700 ?
C15 H15D . 0.9700 ?
C16 O33 . 1.433(3) ?
C16 C17 . 1.569(4) ?
C16 H16B . 0.9800 ?
C17 C20 . 1.539(4) ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C19 H19D . 0.9600 ?
C20 C22 . 1.494(4) ?
C20 C21 . 1.549(4) ?
C20 H20B . 0.9800 ?
C21 H21C . 0.9600 ?
C21 H21D . 0.9600 ?
C21 H21E . 0.9600 ?
C22 C26 . 1.351(4) ?
C22 O23 . 1.358(3) ?
O23 N24 . 1.414(3) ?
N24 C25 . 1.304(4) ?
C25 C26 . 1.438(4) ?
C25 C27 . 1.490(4) ?
C26 C28 . 1.497(4) ?
C27 H27D . 0.9600 ?
C27 H27E . 0.9600 ?
C27 H27F . 0.9600 ?
C28 C29 . 1.525(4) ?
C28 H28C . 0.9700 ?
C28 H28D . 0.9700 ?
C29 C31 . 1.513(4) ?
C29 C30 . 1.517(5) ?
C29 H29C . 0.9800 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C30 H30D . 0.9600 ?
C31 O32 . 1.417(4) ?
C31 H31C . 0.9700 ?
C31 H31D . 0.9700 ?
O32 H32 . 0.82(5) ?
O33 H33 . 0.85(4) ?
O34 H34 . 0.90(6) ?
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
O32 H32 O33 1_554 0.82(5) 1.93(5) 2.746(3) 170(5) yes
O33 H33 N24 1_655 0.85(4) 2.03(4) 2.828(3) 157(4) yes
O34 H34 O32 2_655 0.90(6) 1.89(6) 2.775(4) 166(5) yes
O33 H33 O23 1_655 0.85(4) 2.69(4) 3.536(3) 171(4) yes
C18 H18C O23 1_655 0.96 2.46 3.362(4) 156.9 yes
C28 H28C O34 2_646 0.97 2.60 3.471(4) 150.2 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 . . . . 57.4(3) ?
C1 C2 C3 O34 . . . . 64.8(3) ?
C1 C2 C3 C4 . . . . -54.7(4) ?
O34 C3 C4 C5 . . . . -68.1(4) ?
C2 C3 C4 C5 . . . . 54.2(4) ?
C3 C4 C5 C6 . . . . -179.6(3) ?
C3 C4 C5 C10 . . . . -54.1(4) ?
C4 C5 C6 C7 . . . . 72.2(4) ?
C10 C5 C6 C7 . . . . -54.2(4) ?
C5 C6 C7 C8 . . . . 55.6(4) ?
C6 C7 C8 C14 . . . . -177.6(3) ?
C6 C7 C8 C9 . . . . -55.7(4) ?
C14 C8 C9 C11 . . . . -50.7(3) ?
C7 C8 C9 C11 . . . . -174.7(3) ?
C14 C8 C9 C10 . . . . -179.4(2) ?
C7 C8 C9 C10 . . . . 56.6(3) ?
C2 C1 C10 C19 . . . . -170.8(3) ?
C2 C1 C10 C5 . . . . -53.8(3) ?
C2 C1 C10 C9 . . . . 67.2(3) ?
C4 C5 C10 C19 . . . . 166.0(3) ?
C6 C5 C10 C19 . . . . -68.8(4) ?
C4 C5 C10 C1 . . . . 51.2(3) ?
C6 C5 C10 C1 . . . . 176.4(3) ?
C4 C5 C10 C9 . . . . -71.8(3) ?
C6 C5 C10 C9 . . . . 53.5(4) ?
C11 C9 C10 C19 . . . . -62.0(3) ?
C8 C9 C10 C19 . . . . 65.5(3) ?
C11 C9 C10 C1 . . . . 57.0(3) ?
C8 C9 C10 C1 . . . . -175.5(2) ?
C11 C9 C10 C5 . . . . 176.8(2) ?
C8 C9 C10 C5 . . . . -55.7(3) ?
C8 C9 C11 C12 . . . . 49.7(3) ?
C10 C9 C11 C12 . . . . 177.6(2) ?
C9 C11 C12 C13 . . . . -53.1(3) ?
C11 C12 C13 C18 . . . . -66.6(3) ?
C11 C12 C13 C14 . . . . 55.4(3) ?
C11 C12 C13 C17 . . . . 166.7(2) ?
C7 C8 C14 C13 . . . . -178.4(3) ?
C9 C8 C14 C13 . . . . 59.3(3) ?
C7 C8 C14 C15 . . . . -55.2(4) ?
C9 C8 C14 C15 . . . . -177.6(3) ?
C18 C13 C14 C8 . . . . 59.7(3) ?
C12 C13 C14 C8 . . . . -61.1(3) ?
C17 C13 C14 C8 . . . . 177.3(2) ?
C18 C13 C14 C15 . . . . -71.8(3) ?
C12 C13 C14 C15 . . . . 167.4(3) ?
C17 C13 C14 C15 . . . . 45.8(3) ?
C8 C14 C15 C16 . . . . -169.8(2) ?
C13 C14 C15 C16 . . . . -41.3(3) ?
C14 C15 C16 O33 . . . . 148.1(2) ?
C14 C15 C16 C17 . . . . 20.0(3) ?
C18 C13 C17 C20 . . . . -42.3(3) ?
C12 C13 C17 C20 . . . . 84.3(3) ?
C14 C13 C17 C20 . . . . -161.1(2) ?
C18 C13 C17 C16 . . . . 86.1(3) ?
C12 C13 C17 C16 . . . . -147.3(2) ?
C14 C13 C17 C16 . . . . -32.7(2) ?
O33 C16 C17 C20 . . . . 12.9(3) ?
C15 C16 C17 C20 . . . . 139.6(3) ?
O33 C16 C17 C13 . . . . -118.7(2) ?
C15 C16 C17 C13 . . . . 8.0(3) ?
C13 C17 C20 C22 . . . . -179.3(2) ?
C16 C17 C20 C22 . . . . 56.4(3) ?
C13 C17 C20 C21 . . . . -57.6(3) ?
C16 C17 C20 C21 . . . . 178.2(3) ?
C17 C20 C22 C26 . . . . -134.1(3) ?
C21 C20 C22 C26 . . . . 100.9(4) ?
C17 C20 C22 O23 . . . . 48.8(3) ?
C21 C20 C22 O23 . . . . -76.2(3) ?
C26 C22 O23 N24 . . . . -0.6(3) ?
C20 C22 O23 N24 . . . . 177.2(2) ?
C22 O23 N24 C25 . . . . 0.9(3) ?
O23 N24 C25 C26 . . . . -0.8(3) ?
O23 N24 C25 C27 . . . . 177.5(3) ?
O23 C22 C26 C25 . . . . 0.1(3) ?
C20 C22 C26 C25 . . . . -177.1(3) ?
O23 C22 C26 C28 . . . . -178.8(2) ?
C20 C22 C26 C28 . . . . 4.0(5) ?
N24 C25 C26 C22 . . . . 0.5(4) ?
C27 C25 C26 C22 . . . . -177.7(3) ?
N24 C25 C26 C28 . . . . 179.3(3) ?
C27 C25 C26 C28 . . . . 1.2(5) ?
C22 C26 C28 C29 . . . . -81.4(4) ?
C25 C26 C28 C29 . . . . 100.0(3) ?
C26 C28 C29 C31 . . . . 170.2(2) ?
C26 C28 C29 C30 . . . . -67.2(4) ?
C30 C29 C31 O32 . . . . 55.9(4) ?
C28 C29 C31 O32 . . . . 179.0(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24743979
