#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/24/2222495.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_2222495
loop_
_publ_author_name
'Zhang, Meng'
'Zhou, Yong-hong'
'Guo, Xiao-xin'
'Hu, Li-hong'
_publ_section_title
;
 Maleopimaric acid acetic acid solvate
;
_journal_coeditor_code           WN2334
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1714
_journal_paper_doi               10.1107/S1600536809023745
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H32 O5, C2 H4 O2'
_chemical_formula_moiety         'C24 H32 O5, C2 H4 O2'
_chemical_formula_sum            'C26 H36 O7'
_chemical_formula_weight         460.55
_chemical_melting_point          498
_chemical_name_systematic
;
Maleopimaric acid acetic acid solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9469(10)
_cell_length_b                   12.7755(16)
_cell_length_c                   24.884(3)
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.28
_cell_volume                     2526.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13853
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.171
_refine_ls_extinction_coef       0.0076(9)
_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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0473
_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)+(0.05P)²+0.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2432
_reflns_number_total             2837
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2334.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2526.3(5)
_cod_database_code               2222495
_cod_database_fobs_code          2222495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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 0.5002(4) -0.1408(3) 0.21013(13) 0.0419(7) Uani d . 1 . .
C C2 0.5980(4) -0.0411(2) 0.20070(12) 0.0398(7) Uani d . 1 . .
H H2 0.6794 -0.0301 0.2297 0.048 Uiso calc R 1 . .
C C3 0.6887(4) -0.0420(2) 0.14559(13) 0.0417(7) Uani d . 1 . .
H H3 0.7696 -0.0998 0.1434 0.050 Uiso calc R 1 . .
C C4 0.7802(4) 0.0670(2) 0.14272(13) 0.0426(7) Uani d . 1 . .
H H4A 0.8616 0.0723 0.1716 0.051 Uiso calc R 1 . .
H H4B 0.8400 0.0730 0.1089 0.051 Uiso calc R 1 . .
C C5 0.6514(4) 0.1559(2) 0.14754(14) 0.0411(7) Uani d . 1 . .
H H5 0.6683 0.1867 0.1832 0.049 Uiso calc R 1 . .
C C6 0.4713(4) 0.1086(2) 0.14794(13) 0.0414(7) Uani d . 1 . .
C C7 0.4657(4) 0.0448(2) 0.20125(12) 0.0409(7) Uani d . 1 . .
H H7 0.4851 0.0916 0.2318 0.049 Uiso calc R 1 . .
C C8 0.3020(4) -0.0147(3) 0.20917(13) 0.0442(8) Uani d . 1 . .
C C9 0.4523(4) 0.0321(3) 0.10233(12) 0.0429(7) Uani d . 1 . .
H H9 0.3687 0.0390 0.0764 0.052 Uiso calc R 1 . .
C C10 0.5648(4) -0.0472(3) 0.10145(12) 0.0453(8) Uani d . 1 . .
C C11 0.5732(5) -0.1285(3) 0.05890(15) 0.0552(10) Uani d . 1 . .
H H11 0.6773 -0.1203 0.0383 0.066 Uiso calc R 1 . .
C C12 0.4230(5) -0.1334(3) 0.02054(15) 0.0553(10) Uani d . 1 . .
H H12A 0.3219 -0.1455 0.0407 0.083 Uiso calc R 1 . .
H H12B 0.4391 -0.1895 -0.0046 0.083 Uiso calc R 1 . .
H H12C 0.4137 -0.0683 0.0015 0.083 Uiso calc R 1 . .
C C13 0.5604(5) -0.2392(3) 0.07953(13) 0.0503(9) Uani d . 1 . .
H H13A 0.6437 -0.2503 0.1069 0.075 Uiso calc R 1 . .
H H13B 0.5788 -0.2873 0.0505 0.075 Uiso calc R 1 . .
H H13C 0.4504 -0.2505 0.0944 0.075 Uiso calc R 1 . .
C C14 0.3351(4) 0.1953(2) 0.14874(13) 0.0434(7) Uani d . 1 . .
H H14A 0.2267 0.1642 0.1406 0.052 Uiso calc R 1 . .
H H14B 0.3287 0.2247 0.1846 0.052 Uiso calc R 1 . .
C C15 0.3695(4) 0.2827(2) 0.10897(13) 0.0427(8) Uani d . 1 . .
H H15A 0.3630 0.2555 0.0726 0.051 Uiso calc R 1 . .
H H15B 0.2849 0.3369 0.1128 0.051 Uiso calc R 1 . .
C C16 0.5419(4) 0.3288(2) 0.11854(13) 0.0409(7) Uani d . 1 . .
H H16 0.5485 0.3405 0.1574 0.049 Uiso calc R 1 . .
C C17 0.5691(4) 0.4405(3) 0.09213(12) 0.0408(7) Uani d . 1 . .
C C18 0.7484(4) 0.4797(3) 0.10755(14) 0.0442(8) Uani d . 1 . .
H H18A 0.7707 0.5453 0.0893 0.053 Uiso calc R 1 . .
H H18B 0.7528 0.4925 0.1459 0.053 Uiso calc R 1 . .
C C19 0.8818(4) 0.4017(3) 0.09266(15) 0.0491(9) Uani d . 1 . .
H H19A 0.9912 0.4293 0.1026 0.059 Uiso calc R 1 . .
H H19B 0.8809 0.3914 0.0540 0.059 Uiso calc R 1 . .
C C20 0.8550(4) 0.2952(3) 0.12078(14) 0.0450(8) Uani d . 1 . .
H H20A 0.8616 0.3047 0.1594 0.054 Uiso calc R 1 . .
H H20B 0.9437 0.2474 0.1102 0.054 Uiso calc R 1 . .
C C21 0.6810(4) 0.2471(2) 0.10598(12) 0.0405(7) Uani d . 1 . .
C C22 0.6830(4) 0.2061(3) 0.04687(12) 0.0429(7) Uani d . 1 . .
H H22A 0.5701 0.1906 0.0357 0.064 Uiso calc R 1 . .
H H22B 0.7501 0.1437 0.0449 0.064 Uiso calc R 1 . .
H H22C 0.7300 0.2587 0.0238 0.064 Uiso calc R 1 . .
C C23 0.5378(5) 0.4443(3) 0.03186(12) 0.0445(7) Uani d . 1 . .
H H23A 0.4192 0.4508 0.0252 0.067 Uiso calc R 1 . .
H H23B 0.5789 0.3812 0.0156 0.067 Uiso calc R 1 . .
H H23C 0.5955 0.5034 0.0168 0.067 Uiso calc R 1 . .
C C24 0.4419(4) 0.5116(3) 0.11930(13) 0.0426(7) Uani d . 1 . .
C C25 0.1024(4) 0.6778(3) 0.18987(14) 0.0460(8) Uani d . 1 . .
C C26 -0.0272(4) 0.7410(3) 0.21888(13) 0.0484(8) Uani d . 1 . .
H H26A -0.0330 0.7187 0.2557 0.073 Uiso calc R 1 . .
H H26B -0.1348 0.7313 0.2021 0.073 Uiso calc R 1 . .
H H26C 0.0031 0.8137 0.2175 0.073 Uiso calc R 1 . .
O O1 0.5518(3) -0.22935(16) 0.21417(9) 0.0463(6) Uani d . 1 . .
O O2 0.3332(3) -0.12062(18) 0.21447(10) 0.0472(6) Uani d . 1 . .
O O3 0.1594(3) 0.01506(17) 0.21128(9) 0.0453(5) Uani d . 1 . .
O O4 0.4493(3) 0.51827(17) 0.17031(8) 0.0455(6) Uani d . 1 . .
H H4C 0.3728 0.5602 0.1887 0.055 Uiso d R 1 . .
O O5 0.3379(3) 0.55953(19) 0.09249(8) 0.0472(6) Uani d . 1 . .
O O6 0.2043(3) 0.62457(17) 0.21453(9) 0.0465(6) Uani d . 1 . .
O O7 0.1034(3) 0.68154(18) 0.13804(9) 0.0462(6) Uani d . 1 . .
H H7A 0.1831 0.6430 0.1191 0.055 Uiso d R 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 0.0000 '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 0.0106 0.0000 '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
O1 C1 O2 . . 120.3(3) ?
O1 C1 C2 . . 128.9(3) ?
O2 C1 C2 . . 110.8(3) ?
C1 C2 C7 . . 104.6(3) ?
C1 C2 C3 . . 111.8(3) ?
C7 C2 C3 . . 109.6(2) ?
C1 C2 H2 . . 110.3 ?
C7 C2 H2 . . 110.3 ?
C3 C2 H2 . . 110.3 ?
C10 C3 C2 . . 110.4(3) ?
C10 C3 C4 . . 108.3(3) ?
C2 C3 C4 . . 104.4(3) ?
C10 C3 H3 . . 111.2 ?
C2 C3 H3 . . 111.2 ?
C4 C3 H3 . . 111.2 ?
C5 C4 C3 . . 110.1(3) ?
C5 C4 H4A . . 109.6 ?
C3 C4 H4A . . 109.6 ?
C5 C4 H4B . . 109.6 ?
C3 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.2 ?
C4 C5 C6 . . 109.1(2) ?
C4 C5 C21 . . 113.4(3) ?
C6 C5 C21 . . 115.4(3) ?
C4 C5 H5 . . 106.1 ?
C6 C5 H5 . . 106.1 ?
C21 C5 H5 . . 106.1 ?
C9 C6 C14 . . 113.8(3) ?
C9 C6 C5 . . 109.9(3) ?
C14 C6 C5 . . 111.5(2) ?
C9 C6 C7 . . 107.5(3) ?
C14 C6 C7 . . 110.1(3) ?
C5 C6 C7 . . 103.6(3) ?
C8 C7 C2 . . 103.4(2) ?
C8 C7 C6 . . 113.4(3) ?
C2 C7 C6 . . 110.5(3) ?
C8 C7 H7 . . 109.8 ?
C2 C7 H7 . . 109.8 ?
C6 C7 H7 . . 109.8 ?
O3 C8 O2 . . 118.4(3) ?
O3 C8 C7 . . 131.1(3) ?
O2 C8 C7 . . 110.4(3) ?
C10 C9 C6 . . 115.6(3) ?
C10 C9 H9 . . 122.2 ?
C6 C9 H9 . . 122.2 ?
C9 C10 C3 . . 113.3(3) ?
C9 C10 C11 . . 124.5(3) ?
C3 C10 C11 . . 122.1(3) ?
C10 C11 C13 . . 114.2(3) ?
C10 C11 C12 . . 116.0(3) ?
C13 C11 C12 . . 97.0(3) ?
C10 C11 H11 . . 109.7 ?
C13 C11 H11 . . 109.7 ?
C12 C11 H11 . . 109.7 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 C6 . . 113.1(3) ?
C15 C14 H14A . . 109.0 ?
C6 C14 H14A . . 109.0 ?
C15 C14 H14B . . 109.0 ?
C6 C14 H14B . . 109.0 ?
H14A C14 H14B . . 107.8 ?
C16 C15 C14 . . 110.3(3) ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15B . . 109.6 ?
C14 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C15 C16 C21 . . 110.7(3) ?
C15 C16 C17 . . 114.1(3) ?
C21 C16 C17 . . 115.1(3) ?
C15 C16 H16 . . 105.3 ?
C21 C16 H16 . . 105.3 ?
C17 C16 H16 . . 105.3 ?
C24 C17 C23 . . 108.1(3) ?
C24 C17 C18 . . 107.9(3) ?
C23 C17 C18 . . 112.5(3) ?
C24 C17 C16 . . 105.3(3) ?
C23 C17 C16 . . 114.5(3) ?
C18 C17 C16 . . 108.2(3) ?
C19 C18 C17 . . 111.8(3) ?
C19 C18 H18A . . 109.2 ?
C17 C18 H18A . . 109.2 ?
C19 C18 H18B . . 109.2 ?
C17 C18 H18B . . 109.2 ?
H18A C18 H18B . . 107.9 ?
C18 C19 C20 . . 112.0(3) ?
C18 C19 H19A . . 109.2 ?
C20 C19 H19A . . 109.2 ?
C18 C19 H19B . . 109.2 ?
C20 C19 H19B . . 109.2 ?
H19A C19 H19B . . 107.9 ?
C19 C20 C21 . . 111.3(3) ?
C19 C20 H20A . . 109.4 ?
C21 C20 H20A . . 109.4 ?
C19 C20 H20B . . 109.4 ?
C21 C20 H20B . . 109.4 ?
H20A C20 H20B . . 108.0 ?
C16 C21 C20 . . 108.6(3) ?
C16 C21 C22 . . 115.0(3) ?
C20 C21 C22 . . 110.3(3) ?
C16 C21 C5 . . 105.0(2) ?
C20 C21 C5 . . 105.6(3) ?
C22 C21 C5 . . 111.8(3) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C17 C23 H23A . . 109.5 ?
C17 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C17 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O5 C24 O4 . . 122.7(3) ?
O5 C24 C17 . . 120.4(3) ?
O4 C24 C17 . . 116.9(3) ?
O6 C25 O7 . . 121.2(3) ?
O6 C25 C26 . . 121.0(3) ?
O7 C25 C26 . . 117.9(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C1 O2 C8 . . 110.7(3) ?
C24 O4 H4C . . 119.9 ?
C25 O7 H7A . . 119.5 ?
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 O1 . 1.207(4) ?
C1 O2 . 1.356(4) ?
C1 C2 . 1.511(5) ?
C2 C7 . 1.520(4) ?
C2 C3 . 1.550(4) ?
C2 H2 . 0.9800 ?
C3 C10 . 1.477(5) ?
C3 C4 . 1.573(4) ?
C3 H3 . 0.9800 ?
C4 C5 . 1.533(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.553(4) ?
C5 C21 . 1.576(4) ?
C5 H5 . 0.9800 ?
C6 C9 . 1.505(4) ?
C6 C14 . 1.549(4) ?
C6 C7 . 1.557(4) ?
C7 C8 . 1.519(5) ?
C7 H7 . 0.9800 ?
C8 O3 . 1.197(4) ?
C8 O2 . 1.382(4) ?
C9 C10 . 1.351(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.485(4) ?
C11 C13 . 1.507(5) ?
C11 C12 . 1.529(5) ?
C11 H11 . 0.9800 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C15 . 1.517(4) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.510(5) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C21 . 1.552(4) ?
C16 C17 . 1.586(4) ?
C16 H16 . 0.9800 ?
C17 C24 . 1.518(5) ?
C17 C23 . 1.521(4) ?
C17 C18 . 1.558(5) ?
C18 C19 . 1.501(5) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.544(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.557(5) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.561(4) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 O5 . 1.226(4) ?
C24 O4 . 1.274(4) ?
C25 O6 . 1.223(4) ?
C25 O7 . 1.291(4) ?
C25 C26 . 1.494(5) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
O4 H4C . 0.9300 ?
O7 H7A . 0.9300 ?
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
O4 H4C O6 . 0.93 1.70 2.617(3) 169
O7 H7A O5 . 0.93 1.76 2.681(3) 171
C13 H13C O5 1_545 0.96 2.59 3.137(5) 117
C26 H26B O1 1_465 0.96 2.56 3.369(4) 142
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
O1 C1 C2 C7 . . . . -178.2(3) ?
O2 C1 C2 C7 . . . . 1.4(4) ?
O1 C1 C2 C3 . . . . 63.3(5) ?
O2 C1 C2 C3 . . . . -117.1(3) ?
C1 C2 C3 C10 . . . . 63.1(3) ?
C7 C2 C3 C10 . . . . -52.4(3) ?
C1 C2 C3 C4 . . . . 179.3(3) ?
C7 C2 C3 C4 . . . . 63.8(3) ?
C10 C3 C4 C5 . . . . 58.8(3) ?
C2 C3 C4 C5 . . . . -58.8(3) ?
C3 C4 C5 C6 . . . . -5.6(4) ?
C3 C4 C5 C21 . . . . -135.8(3) ?
C4 C5 C6 C9 . . . . -48.9(3) ?
C21 C5 C6 C9 . . . . 80.1(3) ?
C4 C5 C6 C14 . . . . -176.0(3) ?
C21 C5 C6 C14 . . . . -47.0(4) ?
C4 C5 C6 C7 . . . . 65.7(3) ?
C21 C5 C6 C7 . . . . -165.3(3) ?
C1 C2 C7 C8 . . . . -1.8(3) ?
C3 C2 C7 C8 . . . . 118.1(3) ?
C1 C2 C7 C6 . . . . -123.5(3) ?
C3 C2 C7 C6 . . . . -3.5(4) ?
C9 C6 C7 C8 . . . . -60.5(3) ?
C14 C6 C7 C8 . . . . 64.0(3) ?
C5 C6 C7 C8 . . . . -176.7(2) ?
C9 C6 C7 C2 . . . . 55.1(3) ?
C14 C6 C7 C2 . . . . 179.5(3) ?
C5 C6 C7 C2 . . . . -61.2(3) ?
C2 C7 C8 O3 . . . . -178.1(4) ?
C6 C7 C8 O3 . . . . -58.4(5) ?
C2 C7 C8 O2 . . . . 1.8(3) ?
C6 C7 C8 O2 . . . . 121.5(3) ?
C14 C6 C9 C10 . . . . -177.5(3) ?
C5 C6 C9 C10 . . . . 56.7(4) ?
C7 C6 C9 C10 . . . . -55.3(4) ?
C6 C9 C10 C3 . . . . -1.2(4) ?
C6 C9 C10 C11 . . . . -177.3(3) ?
C2 C3 C10 C9 . . . . 57.3(4) ?
C4 C3 C10 C9 . . . . -56.4(4) ?
C2 C3 C10 C11 . . . . -126.5(3) ?
C4 C3 C10 C11 . . . . 119.8(4) ?
C9 C10 C11 C13 . . . . -124.0(4) ?
C3 C10 C11 C13 . . . . 60.1(5) ?
C9 C10 C11 C12 . . . . -12.4(6) ?
C3 C10 C11 C12 . . . . 171.8(3) ?
C9 C6 C14 C15 . . . . -79.4(3) ?
C5 C6 C14 C15 . . . . 45.5(4) ?
C7 C6 C14 C15 . . . . 159.9(3) ?
C6 C14 C15 C16 . . . . -55.4(4) ?
C14 C15 C16 C21 . . . . 66.0(3) ?
C14 C15 C16 C17 . . . . -162.3(3) ?
C15 C16 C17 C24 . . . . 62.4(3) ?
C21 C16 C17 C24 . . . . -168.1(3) ?
C15 C16 C17 C23 . . . . -56.2(4) ?
C21 C16 C17 C23 . . . . 73.3(4) ?
C15 C16 C17 C18 . . . . 177.5(3) ?
C21 C16 C17 C18 . . . . -53.0(3) ?
C24 C17 C18 C19 . . . . 167.7(3) ?
C23 C17 C18 C19 . . . . -73.2(4) ?
C16 C17 C18 C19 . . . . 54.3(3) ?
C17 C18 C19 C20 . . . . -59.5(4) ?
C18 C19 C20 C21 . . . . 59.2(4) ?
C15 C16 C21 C20 . . . . -175.5(3) ?
C17 C16 C21 C20 . . . . 53.2(3) ?
C15 C16 C21 C22 . . . . 60.3(4) ?
C17 C16 C21 C22 . . . . -70.9(4) ?
C15 C16 C21 C5 . . . . -62.9(3) ?
C17 C16 C21 C5 . . . . 165.8(3) ?
C19 C20 C21 C16 . . . . -54.0(3) ?
C19 C20 C21 C22 . . . . 72.8(3) ?
C19 C20 C21 C5 . . . . -166.2(3) ?
C4 C5 C21 C16 . . . . -178.6(3) ?
C6 C5 C21 C16 . . . . 54.4(3) ?
C4 C5 C21 C20 . . . . -63.9(3) ?
C6 C5 C21 C20 . . . . 169.2(3) ?
C4 C5 C21 C22 . . . . 56.1(4) ?
C6 C5 C21 C22 . . . . -70.9(3) ?
C23 C17 C24 O5 . . . . 0.2(4) ?
C18 C17 C24 O5 . . . . 122.0(3) ?
C16 C17 C24 O5 . . . . -122.7(3) ?
C23 C17 C24 O4 . . . . -180.0(3) ?
C18 C17 C24 O4 . . . . -58.1(4) ?
C16 C17 C24 O4 . . . . 57.2(4) ?
O1 C1 O2 C8 . . . . 179.4(3) ?
C2 C1 O2 C8 . . . . -0.2(4) ?
O3 C8 O2 C1 . . . . 178.9(3) ?
C7 C8 O2 C1 . . . . -1.1(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26000980
