#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/98/2209864.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_2209864
loop_
_publ_author_name
'Rui Liu'
'Xiao-Bing Wang'
'Ling-Yi Kong'
_publ_section_title
;
 Dammaradienyl acetate
;
_journal_coeditor_code           HG2064
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3544
_journal_page_last               o3546
_journal_paper_doi               10.1107/S1600536806028340
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C32 H52 O2'
_chemical_formula_moiety         'C32 H52 O2'
_chemical_formula_sum            'C32 H52 O2'
_chemical_formula_weight         468.74
_chemical_melting_point          422
_chemical_name_common            'Dammaradienyl acetate'
_chemical_name_systematic
;
4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)
hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.654(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.660(4)
_cell_length_b                   7.400(3)
_cell_length_c                   16.632(6)
_cell_measurement_reflns_used    1389
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.329
_cell_measurement_theta_min      2.45
_cell_volume                     1434.5(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7593
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0562
_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)+(0.1093P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                1529
_reflns_number_total             2735
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2064.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21'
_cod_database_code               2209864
_cod_database_fobs_code          2209864
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
O O1 0.5647(3) 0.5536(6) 0.8636(2) 0.0684(11) Uani d . 1
O O2 0.4546(4) 0.7930(7) 0.8332(3) 0.0951(15) Uani d . 1
C C1 0.4915(6) 0.6872(9) 0.8819(4) 0.0706(17) Uani d . 1
C C2 0.4648(7) 0.6839(12) 0.9690(4) 0.118(3) Uani d . 1
H H2A 0.5037 0.5840 0.9946 0.177 Uiso calc R 1
H H2B 0.3835 0.6709 0.9748 0.177 Uiso calc R 1
H H2C 0.4900 0.7947 0.9938 0.177 Uiso calc R 1
C C3 0.7177(4) 0.6243(7) 0.6692(3) 0.0523(14) Uani d . 1
H H3A 0.7826 0.7003 0.6566 0.063 Uiso calc R 1
H H3B 0.6523 0.6654 0.6367 0.063 Uiso calc R 1
C C4 0.6911(5) 0.6477(7) 0.7579(3) 0.0575(14) Uani d . 1
H H4A 0.7577 0.6146 0.7909 0.069 Uiso calc R 1
H H4B 0.6730 0.7732 0.7686 0.069 Uiso calc R 1
C C5 0.5909(4) 0.5300(7) 0.7787(3) 0.0512(13) Uani d . 1
H H5 0.5240 0.5686 0.7461 0.061 Uiso calc R 1
C C6 0.6101(4) 0.3251(8) 0.7641(3) 0.0506(13) Uani d . 1
C C7 0.6454(4) 0.3082(7) 0.6752(3) 0.0436(12) Uani d . 1
H H7 0.5781 0.3513 0.6442 0.052 Uiso calc R 1
C C8 0.6594(4) 0.1125(7) 0.6482(3) 0.0510(13) Uani d . 1
H H8A 0.7321 0.0655 0.6688 0.061 Uiso calc R 1
H H8B 0.5985 0.0393 0.6697 0.061 Uiso calc R 1
C C9 0.6553(4) 0.1014(7) 0.5571(3) 0.0511(13) Uani d . 1
H H9A 0.5798 0.1387 0.5375 0.061 Uiso calc R 1
H H9B 0.6662 -0.0235 0.5413 0.061 Uiso calc R 1
C C10 0.7468(4) 0.2195(7) 0.5167(3) 0.0431(12) Uani d . 1
C C11 0.7429(4) 0.4135(7) 0.5526(3) 0.0412(12) Uani d . 1
H H11 0.6670 0.4592 0.5359 0.049 Uiso calc R 1
C C12 0.7451(4) 0.4295(7) 0.6464(3) 0.0425(12) Uani d . 1
C C13 0.8272(4) 0.5408(8) 0.5112(3) 0.0547(14) Uani d . 1
H H13A 0.8167 0.6625 0.5314 0.066 Uiso calc R 1
H H13B 0.9050 0.5039 0.5255 0.066 Uiso calc R 1
C C14 0.8123(4) 0.5430(7) 0.4192(3) 0.0542(14) Uani d . 1
H H14A 0.7400 0.6002 0.4041 0.065 Uiso calc R 1
H H14B 0.8737 0.6128 0.3962 0.065 Uiso calc R 1
C C15 0.8142(4) 0.3538(7) 0.3864(3) 0.0471(13) Uani d . 1
H H15 0.8889 0.3021 0.4021 0.057 Uiso calc R 1
C C16 0.7222(4) 0.2327(7) 0.4236(3) 0.0446(12) Uani d . 1
C C17 0.7350(5) 0.0577(9) 0.3742(3) 0.0664(16) Uani d . 1
H H17A 0.7921 -0.0211 0.3993 0.080 Uiso calc R 1
H H17B 0.6625 -0.0065 0.3701 0.080 Uiso calc R 1
C C18 0.7729(5) 0.1186(9) 0.2908(3) 0.0710(17) Uani d . 1
H H18A 0.7128 0.0945 0.2507 0.085 Uiso calc R 1
H H18B 0.8413 0.0535 0.2759 0.085 Uiso calc R 1
C C19 0.7980(4) 0.3242(8) 0.2952(3) 0.0563(14) Uani d . 1
H H19 0.7294 0.3899 0.2764 0.068 Uiso calc R 1
C C20 0.6972(5) 0.2468(8) 0.8254(3) 0.0712(17) Uani d . 1
H H20A 0.7702 0.3046 0.8193 0.107 Uiso calc R 1
H H20B 0.7050 0.1193 0.8166 0.107 Uiso calc R 1
H H20C 0.6711 0.2675 0.8789 0.107 Uiso calc R 1
C C21 0.4943(5) 0.2331(9) 0.7756(3) 0.0729(17) Uani d . 1
H H21A 0.5020 0.1055 0.7670 0.109 Uiso calc R 1
H H21B 0.4388 0.2815 0.7377 0.109 Uiso calc R 1
H H21C 0.4695 0.2547 0.8293 0.109 Uiso calc R 1
C C22 0.8634(4) 0.3825(9) 0.6849(3) 0.0631(16) Uani d . 1
H H22A 0.8829 0.2601 0.6718 0.095 Uiso calc R 1
H H22B 0.8606 0.3953 0.7422 0.095 Uiso calc R 1
H H22C 0.9203 0.4627 0.6645 0.095 Uiso calc R 1
C C23 0.8653(4) 0.1265(8) 0.5334(3) 0.0599(15) Uani d . 1
H H23A 0.9247 0.1966 0.5095 0.090 Uiso calc R 1
H H23B 0.8643 0.0074 0.5105 0.090 Uiso calc R 1
H H23C 0.8799 0.1183 0.5903 0.090 Uiso calc R 1
C C24 0.6006(4) 0.3036(9) 0.4033(3) 0.0620(15) Uani d . 1
H H24A 0.5451 0.2269 0.4277 0.093 Uiso calc R 1
H H24B 0.5878 0.3036 0.3460 0.093 Uiso calc R 1
H H24C 0.5931 0.4244 0.4234 0.093 Uiso calc R 1
C C25 0.8967(5) 0.3793(8) 0.2451(3) 0.0618(15) Uani d . 1
C C26 0.8634(7) 0.4438(15) 0.1623(4) 0.115(3) Uani d . 1
H H26A 0.8020 0.3686 0.1403 0.138 Uiso calc R 1
H H26B 0.9285 0.4326 0.1276 0.138 Uiso calc R 1
C C27 0.8242(10) 0.6382(19) 0.1635(7) 0.181(6) Uani d . 1
H H27A 0.7542 0.6435 0.1935 0.218 Uiso calc R 1
H H27B 0.8818 0.7074 0.1935 0.218 Uiso calc R 1
C C28 0.8037(8) 0.7249(19) 0.0903(6) 0.161(5) Uani d . 1
H H28 0.7347 0.6907 0.0654 0.193 Uiso calc R 1
C C29 0.8598(8) 0.8431(15) 0.0489(5) 0.117(3) Uani d . 1
C C30 0.9619(11) 0.941(2) 0.0785(6) 0.178(5) Uani d . 1
H H30A 0.9867 1.0228 0.0378 0.266 Uiso calc R 1
H H30B 1.0221 0.8560 0.0911 0.266 Uiso calc R 1
H H30C 0.9437 1.0074 0.1260 0.266 Uiso calc R 1
C C31 1.0030(5) 0.3742(10) 0.2672(4) 0.084(2) Uani d . 1
H H31A 1.0241 0.3337 0.3185 0.101 Uiso calc R 1
H H31B 1.0589 0.4111 0.2320 0.101 Uiso calc R 1
C C32 0.8214(8) 0.895(2) -0.0327(5) 0.194(6) Uani d . 1
H H32A 0.8732 0.9829 -0.0536 0.290 Uiso calc R 1
H H32B 0.7457 0.9456 -0.0312 0.290 Uiso calc R 1
H H32C 0.8202 0.7902 -0.0668 0.290 Uiso calc 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
_geom_angle_publ_flag
C1 O1 C5 117.2(4) yes
O2 C1 O1 123.1(5) ?
O2 C1 C2 125.9(7) ?
O1 C1 C2 111.1(6) ?
C1 C2 H2A 109.5 ?
C1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
C1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C4 C3 C12 113.4(4) ?
C4 C3 H3A 108.9 ?
C12 C3 H3A 108.9 ?
C4 C3 H3B 108.9 ?
C12 C3 H3B 108.9 ?
H3A C3 H3B 107.7 ?
C5 C4 C3 109.8(4) ?
C5 C4 H4A 109.7 ?
C3 C4 H4A 109.7 ?
C5 C4 H4B 109.7 ?
C3 C4 H4B 109.7 ?
H4A C4 H4B 108.2 ?
O1 C5 C4 109.8(4) ?
O1 C5 C6 107.6(4) ?
C4 C5 C6 114.3(4) ?
O1 C5 H5 108.3 ?
C4 C5 H5 108.3 ?
C6 C5 H5 108.3 ?
C21 C6 C20 108.6(5) ?
C21 C6 C7 110.0(4) ?
C20 C6 C7 114.5(4) ?
C21 C6 C5 106.4(4) ?
C20 C6 C5 111.2(4) ?
C7 C6 C5 105.8(4) ?
C8 C7 C6 113.0(4) yes
C8 C7 C12 111.7(4) ?
C6 C7 C12 117.9(4) yes
C8 C7 H7 104.2 ?
C6 C7 H7 104.2 ?
C12 C7 H7 104.2 ?
C9 C8 C7 110.2(4) ?
C9 C8 H8A 109.6 ?
C7 C8 H8A 109.6 ?
C9 C8 H8B 109.6 ?
C7 C8 H8B 109.6 ?
H8A C8 H8B 108.1 ?
C8 C9 C10 113.6(4) ?
C8 C9 H9A 108.8 ?
C10 C9 H9A 108.8 ?
C8 C9 H9B 108.8 ?
C10 C9 H9B 108.8 ?
H9A C9 H9B 107.7 ?
C9 C10 C11 109.1(4) yes
C9 C10 C23 107.0(4) ?
C11 C10 C23 112.0(4) yes
C9 C10 C16 110.8(4) ?
C11 C10 C16 108.3(4) yes
C23 C10 C16 109.8(4) ?
C13 C11 C10 111.5(4) yes
C13 C11 C12 114.0(4) ?
C10 C11 C12 116.9(4) ?
C13 C11 H11 104.2 ?
C10 C11 H11 104.2 ?
C12 C11 H11 104.2 ?
C3 C12 C22 107.5(4) yes
C3 C12 C7 107.8(4) yes
C22 C12 C7 114.2(4) ?
C3 C12 C11 108.7(4) ?
C22 C12 C11 112.7(4) ?
C7 C12 C11 105.8(3) ?
C14 C13 C11 113.3(4) ?
C14 C13 H13A 108.9 ?
C11 C13 H13A 108.9 ?
C14 C13 H13B 108.9 ?
C11 C13 H13B 108.9 ?
H13A C13 H13B 107.7 ?
C15 C14 C13 110.4(4) ?
C15 C14 H14A 109.6 ?
C13 C14 H14A 109.6 ?
C15 C14 H14B 109.6 ?
C13 C14 H14B 109.6 ?
H14A C14 H14B 108.1 ?
C14 C15 C19 119.2(4) yes
C14 C15 C16 112.3(4) ?
C19 C15 C16 104.2(4) ?
C14 C15 H15 106.9 ?
C19 C15 H15 106.9 ?
C16 C15 H15 106.9 ?
C24 C16 C15 111.2(4) yes
C24 C16 C17 105.8(4) ?
C15 C16 C17 101.3(4) ?
C24 C16 C10 112.2(3) yes
C15 C16 C10 108.8(4) ?
C17 C16 C10 117.0(4) ?
C18 C17 C16 105.6(5) ?
C18 C17 H17A 110.6 ?
C16 C17 H17A 110.6 ?
C18 C17 H17B 110.6 ?
C16 C17 H17B 110.6 ?
H17A C17 H17B 108.8 ?
C17 C18 C19 107.7(5) ?
C17 C18 H18A 110.2 ?
C19 C18 H18A 110.2 ?
C17 C18 H18B 110.2 ?
C19 C18 H18B 110.2 ?
H18A C18 H18B 108.5 ?
C25 C19 C15 115.8(5) yes
C25 C19 C18 112.8(5) ?
C15 C19 C18 101.8(4) yes
C25 C19 H19 108.7 ?
C15 C19 H19 108.7 ?
C18 C19 H19 108.7 ?
C6 C20 H20A 109.5 ?
C6 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C6 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
C6 C21 H21A 109.5 ?
C6 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C6 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C12 C22 H22A 109.5 ?
C12 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C12 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C10 C23 H23A 109.5 ?
C10 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C10 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C16 C24 H24A 109.5 ?
C16 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C16 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C31 C25 C19 125.7(5) ?
C31 C25 C26 119.7(5) ?
C19 C25 C26 114.5(5) ?
C25 C26 C27 111.2(8) ?
C25 C26 H26A 109.4 ?
C27 C26 H26A 109.4 ?
C25 C26 H26B 109.4 ?
C27 C26 H26B 109.4 ?
H26A C26 H26B 108.0 ?
C28 C27 C26 118.1(11) ?
C28 C27 H27A 107.8 ?
C26 C27 H27A 107.8 ?
C28 C27 H27B 107.8 ?
C26 C27 H27B 107.8 ?
H27A C27 H27B 107.1 ?
C29 C28 C27 134.2(12) ?
C29 C28 H28 112.9 ?
C27 C28 H28 112.9 ?
C28 C29 C30 124.7(10) ?
C28 C29 C32 121.4(11) ?
C30 C29 C32 113.9(9) ?
C29 C30 H30A 109.5 ?
C29 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C29 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C25 C31 H31A 120.0 ?
C25 C31 H31B 120.0 ?
H31A C31 H31B 120.0 ?
C29 C32 H32A 109.5 ?
C29 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C29 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.346(7) yes
O1 C5 1.462(5) yes
O2 C1 1.197(7) yes
C1 C2 1.492(8) ?
C2 H2A 0.9600 ?
C2 H2B 0.9600 ?
C2 H2C 0.9600 ?
C3 C4 1.526(6) ?
C3 C12 1.527(7) ?
C3 H3A 0.9700 ?
C3 H3B 0.9700 ?
C4 C5 1.506(7) yes
C4 H4A 0.9700 ?
C4 H4B 0.9700 ?
C5 C6 1.553(8) yes
C5 H5 0.9800 ?
C6 C21 1.529(7) ?
C6 C20 1.532(7) ?
C6 C7 1.551(6) yes
C7 C8 1.526(7) ?
C7 C12 1.555(6) yes
C7 H7 0.9800 ?
C8 C9 1.516(6) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C10 1.548(6) yes
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 C11 1.556(7) yes
C10 C23 1.561(7) yes
C10 C16 1.571(6) yes
C11 C13 1.539(7) ?
C11 C12 1.564(6) yes
C11 H11 0.9800 ?
C12 C22 1.544(6) yes
C13 C14 1.536(7) ?
C13 H13A 0.9700 ?
C13 H13B 0.9700 ?
C14 C15 1.502(7) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 C19 1.539(7) ?
C15 C16 1.541(6) yes
C15 H15 0.9800 ?
C16 C24 1.539(6) yes
C16 C17 1.542(8) ?
C17 C18 1.537(8) ?
C17 H17A 0.9700 ?
C17 H17B 0.9700 ?
C18 C19 1.550(9) ?
C18 H18A 0.9700 ?
C18 H18B 0.9700 ?
C19 C25 1.498(7) ?
C19 H19 0.9800 ?
C20 H20A 0.9600 ?
C20 H20B 0.9600 ?
C20 H20C 0.9600 ?
C21 H21A 0.9600 ?
C21 H21B 0.9600 ?
C21 H21C 0.9600 ?
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 H24A 0.9600 ?
C24 H24B 0.9600 ?
C24 H24C 0.9600 ?
C25 C31 1.283(7) yes
C25 C26 1.498(9) ?
C26 C27 1.509(15) ?
C26 H26A 0.9700 ?
C26 H26B 0.9700 ?
C27 C28 1.391(12) yes
C27 H27A 0.9700 ?
C27 H27B 0.9700 ?
C28 C29 1.301(13) yes
C28 H28 0.9300 ?
C29 C30 1.465(13) ?
C29 C32 1.468(10) ?
C30 H30A 0.9600 ?
C30 H30B 0.9600 ?
C30 H30C 0.9600 ?
C31 H31A 0.9300 ?
C31 H31B 0.9300 ?
C32 H32A 0.9600 ?
C32 H32B 0.9600 ?
C32 H32C 0.9600 ?
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
_geom_torsion_publ_flag
C5 O1 C1 O2 -5.4(8) ?
C5 O1 C1 C2 175.8(5) ?
C12 C3 C4 C5 -57.8(5) ?
C1 O1 C5 C4 87.7(5) ?
C1 O1 C5 C6 -146.9(4) ?
C3 C4 C5 O1 -179.6(4) ?
C3 C4 C5 C6 59.0(5) ?
O1 C5 C6 C21 66.7(5) ?
C4 C5 C6 C21 -170.5(4) ?
O1 C5 C6 C20 -51.6(5) ?
C4 C5 C6 C20 71.2(5) ?
O1 C5 C6 C7 -176.5(3) ?
C4 C5 C6 C7 -53.7(5) ?
C21 C6 C7 C8 -61.0(5) ?
C20 C6 C7 C8 61.2(5) ?
C5 C6 C7 C8 -175.7(4) ?
C21 C6 C7 C12 166.0(4) ?
C20 C6 C7 C12 -71.9(5) ?
C5 C6 C7 C12 51.2(5) ?
C6 C7 C8 C9 161.8(3) ?
C12 C7 C8 C9 -62.3(5) ?
C7 C8 C9 C10 56.8(5) ?
C8 C9 C10 C11 -49.0(5) ?
C8 C9 C10 C23 72.5(5) ?
C8 C9 C10 C16 -168.1(4) ?
C9 C10 C11 C13 -176.9(3) yes
C23 C10 C11 C13 65.1(5) yes
C16 C10 C11 C13 -56.1(4) yes
C9 C10 C11 C12 49.2(5) ?
C23 C10 C11 C12 -68.7(4) ?
C16 C10 C11 C12 170.1(3) ?
C4 C3 C12 C22 -71.3(4) ?
C4 C3 C12 C7 52.6(5) ?
C4 C3 C12 C11 167.1(3) ?
C8 C7 C12 C3 174.7(4) yes
C6 C7 C12 C3 -51.5(5) yes
C8 C7 C12 C22 -65.8(5) yes
C6 C7 C12 C22 68.0(5) ?
C8 C7 C12 C11 58.3(4) ?
C6 C7 C12 C11 -167.9(4) ?
C13 C11 C12 C3 57.9(5) ?
C10 C11 C12 C3 -169.2(3) ?
C13 C11 C12 C22 -60.9(5) ?
C10 C11 C12 C22 72.0(5) ?
C13 C11 C12 C7 173.5(4) ?
C10 C11 C12 C7 -53.5(4) ?
C10 C11 C13 C14 53.1(5) ?
C12 C11 C13 C14 -171.6(4) ?
C11 C13 C14 C15 -51.8(5) ?
C13 C14 C15 C19 178.8(3) ?
C13 C14 C15 C16 56.4(5) ?
C14 C15 C16 C24 62.7(5) ?
C19 C15 C16 C24 -68.0(4) ?
C14 C15 C16 C17 174.5(4) ?
C19 C15 C16 C17 43.8(4) ?
C14 C15 C16 C10 -61.5(5) ?
C19 C15 C16 C10 167.8(3) ?
C9 C10 C16 C24 55.9(5) ?
C11 C10 C16 C24 -63.8(5) ?
C23 C10 C16 C24 173.4(4) ?
C9 C10 C16 C15 179.2(4) ?
C11 C10 C16 C15 59.5(4) ?
C23 C10 C16 C15 -63.3(5) ?
C9 C10 C16 C17 -66.7(5) ?
C11 C10 C16 C17 173.5(4) ?
C23 C10 C16 C17 50.7(5) ?
C24 C16 C17 C18 84.5(4) ?
C15 C16 C17 C18 -31.2(5) ?
C10 C16 C17 C18 -149.5(4) ?
C16 C17 C18 C19 7.8(5) ?
C14 C15 C19 C25 71.4(6) ?
C16 C15 C19 C25 -162.3(4) ?
C14 C15 C19 C18 -165.2(4) ?
C16 C15 C19 C18 -38.9(5) ?
C17 C18 C19 C25 144.3(4) ?
C17 C18 C19 C15 18.9(5) ?
C15 C19 C25 C31 32.0(8) ?
C18 C19 C25 C31 -85.6(7) ?
C15 C19 C25 C26 -148.2(5) ?
C18 C19 C25 C26 94.2(7) ?
C31 C25 C26 C27 -99.4(8) ?
C19 C25 C26 C27 80.9(8) ?
C25 C26 C27 C28 172.1(8) ?
C26 C27 C28 C29 -102.1(18) ?
C27 C28 C29 C30 -10(2) ?
C27 C28 C29 C32 170.6(12) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21178981
