#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/50/2225085.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_2225085
loop_
_publ_author_name
'Xiong, Hui-Ping'
'Wu, Zhi-Jun'
'Chen, Fa-Tang'
'Chen, Wan-Sheng'
_publ_section_title
;
 24-Methylenecycloartanone
;
_journal_coeditor_code           PK2219
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o260
_journal_page_last               o261
_journal_paper_doi               10.1107/S1600536809055123
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C31 H50 O'
_chemical_formula_moiety         'C31 H50 O'
_chemical_formula_sum            'C31 H50 O'
_chemical_formula_weight         438.71
_chemical_name_systematic
;
24-Methylenecycloartanone
;
_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                 108.542(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.918(5)
_cell_length_b                   10.212(6)
_cell_length_c                   14.077(7)
_cell_measurement_pressure       1
_cell_measurement_reflns_used    829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.048
_cell_measurement_theta_min      2.218
_cell_volume                     1351.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker SMART APEX CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6145
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.202
_refine_ls_abs_structure_details 'Flack (1983), 1530 Friedel pairs'
_refine_ls_abs_structure_Flack   6(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2901
_reflns_number_total             4360
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2219.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               2225085
_cod_database_fobs_code          2225085
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
O O1 1.1781(3) -0.0520(3) 0.53829(18) 0.0989(8) Uani d . 1 . .
C C1 1.0700(3) -0.0933(3) 0.7520(2) 0.0627(8) Uani d . 1 . .
H H1A 1.0112 -0.1649 0.7163 0.075 Uiso calc R 1 . .
H H1B 1.1113 -0.1189 0.8216 0.075 Uiso calc R 1 . .
C C2 1.1884(3) -0.0661(4) 0.7068(2) 0.0706(9) Uani d . 1 . .
H H2A 1.2560 -0.0056 0.7499 0.085 Uiso calc R 1 . .
H H2B 1.2382 -0.1472 0.7046 0.085 Uiso calc R 1 . .
C C3 1.1341(3) -0.0092(3) 0.6026(3) 0.0688(8) Uani d . 1 . .
C C4 1.0282(3) 0.1017(3) 0.5845(2) 0.0618(7) Uani d . 1 . .
C C5 0.9150(3) 0.0692(3) 0.63678(18) 0.0535(6) Uani d . 1 . .
H H5 0.8660 -0.0090 0.6022 0.064 Uiso calc R 1 . .
C C6 0.7980(3) 0.1717(3) 0.6220(2) 0.0644(8) Uani d . 1 . .
H H6A 0.8390 0.2540 0.6520 0.077 Uiso calc R 1 . .
H H6B 0.7510 0.1861 0.5511 0.077 Uiso calc R 1 . .
C C7 0.6908(3) 0.1234(3) 0.67106(19) 0.0630(8) Uani d . 1 . .
H H7A 0.6604 0.0355 0.6478 0.076 Uiso calc R 1 . .
H H7B 0.6078 0.1798 0.6517 0.076 Uiso calc R 1 . .
C C8 0.7557(2) 0.1230(3) 0.78469(17) 0.0488(6) Uani d . 1 . .
H H8 0.7796 0.2144 0.8044 0.059 Uiso calc R 1 . .
C C9 0.8977(2) 0.0462(3) 0.82016(17) 0.0487(6) Uani d . 1 . .
C C10 0.9795(2) 0.0275(3) 0.74516(19) 0.0511(7) Uani d . 1 . .
C C11 0.9098(3) -0.0640(3) 0.89571(19) 0.0567(7) Uani d . 1 . .
H H11A 1.0098 -0.0770 0.9320 0.068 Uiso calc R 1 . .
H H11B 0.8752 -0.1438 0.8586 0.068 Uiso calc R 1 . .
C C12 0.8305(3) -0.0463(3) 0.97370(18) 0.0551(7) Uani d . 1 . .
H H12A 0.7763 -0.1252 0.9746 0.066 Uiso calc R 1 . .
H H12B 0.9003 -0.0367 1.0396 0.066 Uiso calc R 1 . .
C C13 0.7297(2) 0.0710(3) 0.95408(16) 0.0457(6) Uani d . 1 . .
C C14 0.6517(2) 0.0792(3) 0.83892(17) 0.0454(6) Uani d . 1 . .
C C15 0.5341(3) 0.1789(3) 0.83282(19) 0.0555(7) Uani d . 1 . .
H H15A 0.5688 0.2675 0.8315 0.067 Uiso calc R 1 . .
H H15B 0.4534 0.1648 0.7731 0.067 Uiso calc R 1 . .
C C16 0.4922(3) 0.1564(3) 0.92712(19) 0.0596(7) Uani d . 1 . .
H H16A 0.3980 0.1181 0.9096 0.072 Uiso calc R 1 . .
H H16B 0.4915 0.2389 0.9612 0.072 Uiso calc R 1 . .
C C17 0.6035(2) 0.0623(3) 0.99590(17) 0.0492(6) Uani d . 1 . .
H H17 0.5645 -0.0264 0.9813 0.059 Uiso calc R 1 . .
C C18 0.8169(3) 0.1938(3) 0.9943(2) 0.0617(7) Uani d . 1 . .
H H18A 0.8885 0.2042 0.9624 0.092 Uiso calc R 1 . .
H H18B 0.8615 0.1855 1.0654 0.092 Uiso calc R 1 . .
H H18C 0.7555 0.2689 0.9805 0.092 Uiso calc R 1 . .
C C19 1.0290(3) 0.1257(3) 0.82928(19) 0.0608(7) Uani d . 1 . .
H H19A 1.1144 0.1051 0.8841 0.073 Uiso calc R 1 . .
H H19B 1.0165 0.2179 0.8120 0.073 Uiso calc R 1 . .
C C20 0.6255(3) 0.0873(3) 1.10733(18) 0.0570(7) Uani d . 1 . .
H H20 0.6570 0.1781 1.1224 0.068 Uiso calc R 1 . .
C C21 0.7383(3) -0.0022(4) 1.1761(2) 0.0780(10) Uani d . 1 . .
H H21A 0.7108 -0.0920 1.1612 0.117 Uiso calc R 1 . .
H H21B 0.7469 0.0161 1.2446 0.117 Uiso calc R 1 . .
H H21C 0.8280 0.0129 1.1655 0.117 Uiso calc R 1 . .
C C22 0.4822(3) 0.0714(3) 1.12670(18) 0.0603(7) Uani d . 1 . .
H H22A 0.4172 0.1368 1.0874 0.072 Uiso calc R 1 . .
H H22B 0.4436 -0.0138 1.1018 0.072 Uiso calc R 1 . .
C C23 0.4841(3) 0.0832(4) 1.23481(19) 0.0675(8) Uani d . 1 . .
H H23A 0.5483 0.0173 1.2742 0.081 Uiso calc R 1 . .
H H23B 0.5230 0.1681 1.2600 0.081 Uiso calc R 1 . .
C C24 0.3429(3) 0.0683(3) 1.2521(2) 0.0671(8) Uani d . 1 . .
C C25 0.3436(4) 0.0745(4) 1.3605(2) 0.0851(10) Uani d . 1 . .
H H25 0.2496 0.0427 1.3590 0.102 Uiso calc R 1 . .
C C26 0.4480(4) -0.0188(4) 1.4282(2) 0.0938(11) Uani d . 1 . .
H H26A 0.4323 -0.0225 1.4920 0.141 Uiso calc R 1 . .
H H26B 0.5431 0.0109 1.4373 0.141 Uiso calc R 1 . .
H H26C 0.4354 -0.1045 1.3986 0.141 Uiso calc R 1 . .
C C27 0.3530(6) 0.2084(4) 1.3999(3) 0.1210(16) Uani d . 1 . .
H H27A 0.2708 0.2572 1.3620 0.181 Uiso calc R 1 . .
H H27B 0.4372 0.2498 1.3945 0.181 Uiso calc R 1 . .
H H27C 0.3573 0.2057 1.4689 0.181 Uiso calc R 1 . .
C C28 1.1138(4) 0.2263(3) 0.6265(3) 0.0837(10) Uani d . 1 . .
H H28A 1.0498 0.2988 0.6200 0.126 Uiso calc R 1 . .
H H28B 1.1784 0.2445 0.5899 0.126 Uiso calc R 1 . .
H H28C 1.1666 0.2133 0.6960 0.126 Uiso calc R 1 . .
C C29 0.9553(4) 0.1175(4) 0.4711(2) 0.0858(10) Uani d . 1 . .
H H29A 0.8986 0.0415 0.4453 0.129 Uiso calc R 1 . .
H H29B 1.0263 0.1273 0.4385 0.129 Uiso calc R 1 . .
H H29C 0.8956 0.1938 0.4587 0.129 Uiso calc R 1 . .
C C30 0.5813(3) -0.0514(3) 0.79658(19) 0.0564(7) Uani d . 1 . .
H H30A 0.6532 -0.1133 0.7946 0.085 Uiso calc R 1 . .
H H30B 0.5172 -0.0379 0.7300 0.085 Uiso calc R 1 . .
H H30C 0.5295 -0.0845 0.8386 0.085 Uiso calc R 1 . .
C C31 0.2222(3) 0.0485(5) 1.1819(3) 0.0985(13) Uani d . 1 . .
H H31A 0.2195 0.0427 1.1154 0.118 Uiso calc R 1 . .
H H31B 0.1389 0.0403 1.1983 0.118 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 0.0016 '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'
O O 0.0106 0.0060 '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
C10 C1 C2 . . 110.2(2) ?
C10 C1 H1A . . 109.6 ?
C2 C1 H1A . . 109.6 ?
C10 C1 H1B . . 109.6 ?
C2 C1 H1B . . 109.6 ?
H1A C1 H1B . . 108.1 ?
C3 C2 C1 . . 113.0(2) ?
C3 C2 H2A . . 109.0 ?
C1 C2 H2A . . 109.0 ?
C3 C2 H2B . . 109.0 ?
C1 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
O1 C3 C2 . . 119.3(3) ?
O1 C3 C4 . . 122.9(3) ?
C2 C3 C4 . . 117.8(3) ?
C3 C4 C29 . . 109.1(3) ?
C3 C4 C28 . . 106.6(2) ?
C29 C4 C28 . . 109.4(3) ?
C3 C4 C5 . . 109.0(2) ?
C29 C4 C5 . . 109.9(2) ?
C28 C4 C5 . . 112.7(2) ?
C10 C5 C6 . . 112.9(2) ?
C10 C5 C4 . . 113.4(2) ?
C6 C5 C4 . . 114.8(2) ?
C10 C5 H5 . . 104.8 ?
C6 C5 H5 . . 104.8 ?
C4 C5 H5 . . 104.8 ?
C7 C6 C5 . . 109.1(2) ?
C7 C6 H6A . . 109.9 ?
C5 C6 H6A . . 109.9 ?
C7 C6 H6B . . 109.9 ?
C5 C6 H6B . . 109.9 ?
H6A C6 H6B . . 108.3 ?
C6 C7 C8 . . 110.7(2) ?
C6 C7 H7A . . 109.5 ?
C8 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C8 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
C7 C8 C14 . . 113.4(2) ?
C7 C8 C9 . . 112.2(2) ?
C14 C8 C9 . . 112.2(2) ?
C7 C8 H8 . . 106.1 ?
C14 C8 H8 . . 106.1 ?
C9 C8 H8 . . 106.1 ?
C19 C9 C11 . . 117.6(2) ?
C19 C9 C10 . . 59.54(17) ?
C11 C9 C10 . . 116.5(2) ?
C19 C9 C8 . . 115.3(2) ?
C11 C9 C8 . . 117.4(2) ?
C10 C9 C8 . . 117.8(2) ?
C19 C10 C1 . . 117.0(2) ?
C19 C10 C5 . . 122.1(2) ?
C1 C10 C5 . . 110.2(2) ?
C19 C10 C9 . . 59.27(17) ?
C1 C10 C9 . . 119.4(2) ?
C5 C10 C9 . . 120.8(2) ?
C9 C11 C12 . . 117.5(2) ?
C9 C11 H11A . . 107.9 ?
C12 C11 H11A . . 107.9 ?
C9 C11 H11B . . 107.9 ?
C12 C11 H11B . . 107.9 ?
H11A C11 H11B . . 107.2 ?
C13 C12 C11 . . 114.4(2) ?
C13 C12 H12A . . 108.7 ?
C11 C12 H12A . . 108.7 ?
C13 C12 H12B . . 108.7 ?
C11 C12 H12B . . 108.7 ?
H12A C12 H12B . . 107.6 ?
C18 C13 C12 . . 108.44(19) ?
C18 C13 C17 . . 109.7(2) ?
C12 C13 C17 . . 116.6(2) ?
C18 C13 C14 . . 112.1(2) ?
C12 C13 C14 . . 108.02(19) ?
C17 C13 C14 . . 101.81(16) ?
C15 C14 C8 . . 113.5(2) ?
C15 C14 C30 . . 108.2(2) ?
C8 C14 C30 . . 110.8(2) ?
C15 C14 C13 . . 102.19(19) ?
C8 C14 C13 . . 110.07(18) ?
C30 C14 C13 . . 111.8(2) ?
C16 C15 C14 . . 105.3(2) ?
C16 C15 H15A . . 110.7 ?
C14 C15 H15A . . 110.7 ?
C16 C15 H15B . . 110.7 ?
C14 C15 H15B . . 110.7 ?
H15A C15 H15B . . 108.8 ?
C15 C16 C17 . . 107.4(2) ?
C15 C16 H16A . . 110.2 ?
C17 C16 H16A . . 110.2 ?
C15 C16 H16B . . 110.2 ?
C17 C16 H16B . . 110.2 ?
H16A C16 H16B . . 108.5 ?
C20 C17 C13 . . 120.69(19) ?
C20 C17 C16 . . 112.2(2) ?
C13 C17 C16 . . 103.2(2) ?
C20 C17 H17 . . 106.7 ?
C13 C17 H17 . . 106.7 ?
C16 C17 H17 . . 106.7 ?
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 ?
C9 C19 C10 . . 61.19(17) ?
C9 C19 H19A . . 117.6 ?
C10 C19 H19A . . 117.6 ?
C9 C19 H19B . . 117.6 ?
C10 C19 H19B . . 117.6 ?
H19A C19 H19B . . 114.8 ?
C21 C20 C17 . . 112.7(2) ?
C21 C20 C22 . . 110.9(2) ?
C17 C20 C22 . . 108.92(19) ?
C21 C20 H20 . . 108.1 ?
C17 C20 H20 . . 108.1 ?
C22 C20 H20 . . 108.1 ?
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 ?
C23 C22 C20 . . 116.8(2) ?
C23 C22 H22A . . 108.1 ?
C20 C22 H22A . . 108.1 ?
C23 C22 H22B . . 108.1 ?
C20 C22 H22B . . 108.1 ?
H22A C22 H22B . . 107.3 ?
C24 C23 C22 . . 116.0(2) ?
C24 C23 H23A . . 108.3 ?
C22 C23 H23A . . 108.3 ?
C24 C23 H23B . . 108.3 ?
C22 C23 H23B . . 108.3 ?
H23A C23 H23B . . 107.4 ?
C31 C24 C23 . . 124.8(3) ?
C31 C24 C25 . . 118.5(3) ?
C23 C24 C25 . . 116.7(3) ?
C27 C25 C26 . . 113.7(3) ?
C27 C25 C24 . . 113.3(3) ?
C26 C25 C24 . . 113.0(3) ?
C27 C25 H25 . . 105.2 ?
C26 C25 H25 . . 105.2 ?
C24 C25 H25 . . 105.2 ?
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 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C4 C28 H28A . . 109.5 ?
C4 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C4 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C4 C29 H29A . . 109.5 ?
C4 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C4 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C14 C30 H30A . . 109.5 ?
C14 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C14 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C24 C31 H31A . . 120.0 ?
C24 C31 H31B . . 120.0 ?
H31A C31 H31B . . 120.0 ?
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
O1 C3 . 1.205(3) ?
C1 C10 . 1.511(4) ?
C1 C2 . 1.528(4) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.509(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.511(4) ?
C4 C29 . 1.537(4) ?
C4 C28 . 1.539(4) ?
C4 C5 . 1.562(4) ?
C5 C10 . 1.516(4) ?
C5 C6 . 1.527(4) ?
C5 H5 . 0.9800 ?
C6 C7 . 1.522(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.523(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C14 . 1.532(3) ?
C8 C9 . 1.549(3) ?
C8 H8 . 0.9800 ?
C9 C19 . 1.505(4) ?
C9 C11 . 1.527(4) ?
C9 C10 . 1.534(4) ?
C10 C19 . 1.510(4) ?
C11 C12 . 1.551(4) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.528(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C18 . 1.526(4) ?
C13 C17 . 1.546(3) ?
C13 C14 . 1.561(3) ?
C14 C15 . 1.530(3) ?
C14 C30 . 1.534(4) ?
C15 C16 . 1.529(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.549(3) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C20 . 1.535(4) ?
C17 H17 . 0.9800 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.528(4) ?
C20 C22 . 1.539(4) ?
C20 H20 . 0.9800 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.521(4) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.504(4) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C31 . 1.303(4) ?
C24 C25 . 1.524(4) ?
C25 C27 . 1.467(6) ?
C25 C26 . 1.504(5) ?
C25 H25 . 0.9800 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 H31A . 0.9300 ?
C31 H31B . 0.9300 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10190491
