#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/48/2014801.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_2014801
loop_
_publ_author_name
'Faust, Rüdiger'
'Bruhn, Clemens'
'Rossi, Sara'
_publ_section_title
;
 A diaryl-terminated hexa-1,5-diyne-3,4-dione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o253
_journal_page_last               o255
_journal_paper_doi               10.1107/S0108270105006426
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H34 O2'
_chemical_formula_moiety         'C30 H34 O2'
_chemical_formula_sum            'C30 H34 O2'
_chemical_formula_weight         426.57
_chemical_melting_point          437
_chemical_name_systematic
;
bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.289(9)
_cell_angle_beta                 105.303(9)
_cell_angle_gamma                93.674(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3933(11)
_cell_length_b                   11.4531(14)
_cell_length_c                   11.9823(13)
_cell_measurement_reflns_used    11904
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      1.79
_cell_volume                     1237.1(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED (Stoe, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.202
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0386
_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)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3130
_reflns_number_total             4296
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1824.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014801
_cod_database_fobs_code          2014801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
C1 1.01527(16) 0.29304(13) 0.97660(14) 0.0385(4) Uani d . 1 . . C
C2 0.92104(17) 0.35511(13) 0.93211(15) 0.0417(4) Uani d . 1 . . C
C3 0.79814(16) 0.42133(13) 0.88130(14) 0.0395(4) Uani d . 1 . . C
C4 0.82169(16) 0.50726(13) 0.79288(14) 0.0381(4) Uani d . 1 . . C
C5 0.69143(16) 0.56197(13) 0.73571(15) 0.0408(4) Uani d . 1 . . C
C6 0.57402(16) 0.59718(12) 0.68861(14) 0.0380(4) Uani d . 1 . . C
C7 1.12465(15) 0.21929(12) 1.03434(13) 0.0341(3) Uani d . 1 . . C
C8 1.26782(16) 0.22913(12) 1.01846(13) 0.0342(3) Uani d . 1 . . C
C9 1.37194(15) 0.15815(12) 1.07939(13) 0.0337(3) Uani d . 1 . . C
H9 1.4682 0.1644 1.0697 0.040 Uiso calc R 1 . . H
C10 1.33885(15) 0.07865(12) 1.15380(13) 0.0324(3) Uani d . 1 . . C
C11 1.19492(15) 0.07044(13) 1.16644(13) 0.0363(3) Uani d . 1 . . C
H11 1.1707 0.0166 1.2162 0.044 Uiso calc R 1 . . H
C12 1.08671(15) 0.13850(13) 1.10840(13) 0.0363(3) Uani d . 1 . . C
C13 1.30931(17) 0.31482(14) 0.93975(15) 0.0440(4) Uani d . 1 . . C
H13A 1.3261 0.3932 0.9785 0.053 Uiso calc R 1 . . H
H13B 1.2296 0.3132 0.8690 0.053 Uiso calc R 1 . . H
H13C 1.3990 0.2934 0.9209 0.053 Uiso calc R 1 . . H
C14 1.45266(15) -0.00149(12) 1.21979(13) 0.0349(3) Uani d . 1 . . C
C15 1.60622(16) 0.02569(14) 1.20256(16) 0.0463(4) Uani d . 1 . . C
H15A 1.6401 0.1069 1.2289 0.056 Uiso calc R 1 . . H
H15B 1.6016 0.0128 1.1209 0.056 Uiso calc R 1 . . H
H15C 1.6747 -0.0253 1.2469 0.056 Uiso calc R 1 . . H
C16 1.39901(17) -0.12889(13) 1.17445(15) 0.0415(4) Uani d . 1 . . C
H16A 1.3888 -0.1380 1.0917 0.050 Uiso calc R 1 . . H
H16B 1.3039 -0.1486 1.1891 0.050 Uiso calc R 1 . . H
H16C 1.4704 -0.1807 1.2139 0.050 Uiso calc R 1 . . H
C17 1.46431(18) 0.01323(14) 1.34964(14) 0.0452(4) Uani d . 1 . . C
H17A 1.3680 -0.0062 1.3622 0.054 Uiso calc R 1 . . H
H17B 1.4979 0.0939 1.3786 0.054 Uiso calc R 1 . . H
H17C 1.5345 -0.0387 1.3905 0.054 Uiso calc R 1 . . H
C18 0.93255(17) 0.12525(16) 1.12358(16) 0.0476(4) Uani d . 1 . . C
H18A 0.8639 0.0932 1.0512 0.057 Uiso calc R 1 . . H
H18B 0.9041 0.2014 1.1455 0.057 Uiso calc R 1 . . H
H18C 0.9303 0.0727 1.1839 0.057 Uiso calc R 1 . . H
C19 0.43427(15) 0.63724(11) 0.63012(14) 0.0347(3) Uani d . 1 . . C
C20 0.31617(15) 0.63061(12) 0.68204(13) 0.0349(3) Uani d . 1 . . C
C21 0.18203(15) 0.66959(12) 0.62232(13) 0.0341(3) Uani d . 1 . . C
H21 0.1023 0.6649 0.6560 0.041 Uiso calc R 1 . . H
C22 0.16117(14) 0.71543(11) 0.51427(13) 0.0315(3) Uani d . 1 . . C
C23 0.27989(15) 0.71885(12) 0.46446(14) 0.0341(3) Uani d . 1 . . C
H23 0.2672 0.7479 0.3910 0.041 Uiso calc R 1 . . H
C24 0.41663(15) 0.68043(12) 0.52039(14) 0.0355(3) Uani d . 1 . . C
C25 0.33359(17) 0.58291(14) 0.79879(15) 0.0460(4) Uani d . 1 . . C
H25A 0.3879 0.6417 0.8591 0.055 Uiso calc R 1 . . H
H25B 0.3875 0.5131 0.8026 0.055 Uiso calc R 1 . . H
H25C 0.2366 0.5631 0.8100 0.055 Uiso calc R 1 . . H
C26 0.00963(15) 0.75651(12) 0.45258(13) 0.0343(3) Uani d . 1 . . C
C27 -0.09986(16) 0.64772(14) 0.41172(15) 0.0440(4) Uani d . 1 . . C
H27C -0.1957 0.6716 0.3706 0.053 Uiso calc R 1 . . H
H27B -0.1094 0.6068 0.4784 0.053 Uiso calc R 1 . . H
H27A -0.0637 0.5959 0.3603 0.053 Uiso calc R 1 . . H
C28 -0.04462(17) 0.83650(14) 0.53718(15) 0.0431(4) Uani d . 1 . . C
H28A 0.0300 0.9007 0.5697 0.052 Uiso calc R 1 . . H
H28B -0.0623 0.7917 0.5992 0.052 Uiso calc R 1 . . H
H28C -0.1359 0.8677 0.4961 0.052 Uiso calc R 1 . . H
C29 0.01637(17) 0.82469(15) 0.34774(15) 0.0452(4) Uani d . 1 . . C
H29A 0.0442 0.7738 0.2908 0.054 Uiso calc R 1 . . H
H29B 0.0892 0.8915 0.3725 0.054 Uiso calc R 1 . . H
H29C -0.0800 0.8520 0.3135 0.054 Uiso calc R 1 . . H
C30 0.54216(16) 0.68559(14) 0.46463(16) 0.0437(4) Uani d . 1 . . C
H30A 0.5831 0.6099 0.4659 0.052 Uiso calc R 1 . . H
H30B 0.6185 0.7450 0.5070 0.052 Uiso calc R 1 . . H
H30C 0.5061 0.7052 0.3849 0.052 Uiso calc R 1 . . H
O1 0.68026(12) 0.41040(10) 0.90492(11) 0.0527(3) Uani d . 1 . . O
O2 0.94217(11) 0.52403(10) 0.77459(11) 0.0493(3) Uani d . 1 . . O
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
_geom_angle_publ_flag
C2 C1 C7 177.24(17) ?
C1 C2 C3 174.50(17) y
O1 C3 C2 122.82(15) ?
O1 C3 C4 120.52(13) ?
C2 C3 C4 116.65(13) y
O2 C4 C5 124.80(15) ?
O2 C4 C3 120.69(13) ?
C5 C4 C3 114.51(13) y
C6 C5 C4 173.22(16) y
C5 C6 C19 178.60(18) ?
C8 C7 C12 120.92(12) ?
C8 C7 C1 120.21(13) ?
C12 C7 C1 118.86(13) ?
C9 C8 C7 118.14(13) ?
C9 C8 C13 120.52(13) ?
C7 C8 C13 121.34(12) ?
C10 C9 C8 122.45(13) ?
C10 C9 H9 118.8 ?
C8 C9 H9 118.8 ?
C9 C10 C11 117.78(12) ?
C9 C10 C14 122.69(12) ?
C11 C10 C14 119.52(12) ?
C12 C11 C10 122.49(13) ?
C12 C11 H11 118.8 ?
C10 C11 H11 118.8 ?
C11 C12 C7 118.21(13) ?
C11 C12 C18 120.53(14) ?
C7 C12 C18 121.27(13) ?
C8 C13 H13A 109.5 ?
C8 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C8 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C15 C14 C17 108.51(13) ?
C15 C14 C16 108.77(13) ?
C17 C14 C16 109.25(13) ?
C15 C14 C10 112.22(12) ?
C17 C14 C10 109.84(12) ?
C16 C14 C10 108.20(12) ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C14 C16 H16A 109.5 ?
C14 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C14 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C14 C17 H17A 109.5 ?
C14 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C14 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C12 C18 H18A 109.5 ?
C12 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C12 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C24 C19 C20 121.01(12) ?
C24 C19 C6 119.18(13) ?
C20 C19 C6 119.80(14) ?
C21 C20 C19 118.13(14) ?
C21 C20 C25 120.55(14) ?
C19 C20 C25 121.32(13) ?
C20 C21 C22 122.53(13) ?
C20 C21 H21 118.7 ?
C22 C21 H21 118.7 ?
C21 C22 C23 117.80(12) ?
C21 C22 C26 119.89(12) ?
C23 C22 C26 122.29(13) ?
C24 C23 C22 122.01(14) ?
C24 C23 H23 119.0 ?
C22 C23 H23 119.0 ?
C23 C24 C19 118.50(13) ?
C23 C24 C30 120.69(14) ?
C19 C24 C30 120.81(13) ?
C20 C25 H25A 109.5 ?
C20 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C20 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C29 C26 C27 109.10(13) ?
C29 C26 C28 108.23(12) ?
C27 C26 C28 109.55(12) ?
C29 C26 C22 112.03(12) ?
C27 C26 C22 108.11(11) ?
C28 C26 C22 109.80(12) ?
C26 C27 H27C 109.5 ?
C26 C27 H27B 109.5 ?
H27C C27 H27B 109.5 ?
C26 C27 H27A 109.5 ?
H27C C27 H27A 109.5 ?
H27B C27 H27A 109.5 ?
C26 C28 H28A 109.5 ?
C26 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C26 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C26 C29 H29A 109.5 ?
C26 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C26 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C24 C30 H30A 109.5 ?
C24 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C24 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 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 . 1.203(2) y
C1 C7 . 1.4321(19) y
C2 C3 . 1.440(2) y
C3 O1 . 1.2139(18) y
C3 C4 . 1.535(2) y
C4 O2 . 1.2139(18) y
C4 C5 . 1.437(2) y
C5 C6 . 1.205(2) y
C6 C19 . 1.4330(19) y
C7 C8 . 1.406(2) ?
C7 C12 . 1.410(2) ?
C8 C9 . 1.3941(19) ?
C8 C13 . 1.502(2) y
C9 C10 . 1.387(2) ?
C9 H9 . 0.94 ?
C10 C11 . 1.397(2) ?
C10 C14 . 1.5406(18) ?
C11 C12 . 1.384(2) y
C11 H11 . 0.94 ?
C12 C18 . 1.506(2) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C13 H13C . 0.97 ?
C14 C15 . 1.526(2) ?
C14 C17 . 1.529(2) ?
C14 C16 . 1.532(2) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C15 H15C . 0.97 ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C16 H16C . 0.97 ?
C17 H17A . 0.97 ?
C17 H17B . 0.97 ?
C17 H17C . 0.97 ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C18 H18C . 0.97 ?
C19 C24 . 1.404(2) ?
C19 C20 . 1.408(2) ?
C20 C21 . 1.390(2) ?
C20 C25 . 1.504(2) ?
C21 C22 . 1.395(2) ?
C21 H21 . 0.94 ?
C22 C23 . 1.396(2) ?
C22 C26 . 1.5376(18) ?
C23 C24 . 1.3945(19) ?
C23 H23 . 0.94 ?
C24 C30 . 1.501(2) ?
C25 H25A . 0.97 ?
C25 H25B . 0.97 ?
C25 H25C . 0.97 ?
C26 C29 . 1.530(2) ?
C26 C27 . 1.533(2) ?
C26 C28 . 1.534(2) ?
C27 H27C . 0.97 ?
C27 H27B . 0.97 ?
C27 H27A . 0.97 ?
C28 H28A . 0.97 ?
C28 H28B . 0.97 ?
C28 H28C . 0.97 ?
C29 H29A . 0.97 ?
C29 H29B . 0.97 ?
C29 H29C . 0.97 ?
C30 H30A . 0.97 ?
C30 H30B . 0.97 ?
C30 H30C . 0.97 ?
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
C13 H13A O1 2_767 0.97 2.59 3.545(2) 168 y
C27 H27A O2 2_666 0.97 2.59 3.558(2) 173 y
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
O1 C3 C4 O2 175.22(15) y
C2 C3 C4 O2 -5.5(2) ?
O1 C3 C4 C5 -5.5(2) ?
C2 C3 C4 C5 173.76(14) ?
C12 C7 C8 C9 -1.0(2) ?
C1 C7 C8 C9 177.96(14) ?
C12 C7 C8 C13 179.96(15) ?
C1 C7 C8 C13 -1.1(2) ?
C7 C8 C9 C10 0.3(2) ?
C13 C8 C9 C10 179.38(14) ?
C8 C9 C10 C11 0.3(2) ?
C8 C9 C10 C14 178.94(14) ?
C9 C10 C11 C12 -0.3(2) ?
C14 C10 C11 C12 -179.02(14) ?
C10 C11 C12 C7 -0.3(2) ?
C10 C11 C12 C18 179.14(14) ?
C8 C7 C12 C11 1.0(2) ?
C1 C7 C12 C11 -177.99(14) ?
C8 C7 C12 C18 -178.45(14) ?
C1 C7 C12 C18 2.6(2) ?
C9 C10 C14 C15 5.5(2) ?
C11 C10 C14 C15 -175.86(14) ?
C9 C10 C14 C17 126.34(15) ?
C11 C10 C14 C17 -55.05(18) ?
C9 C10 C14 C16 -114.48(15) ?
C11 C10 C14 C16 64.13(18) ?
C24 C19 C20 C21 -0.9(2) ?
C6 C19 C20 C21 -179.58(13) ?
C24 C19 C20 C25 179.14(14) ?
C6 C19 C20 C25 0.5(2) ?
C19 C20 C21 C22 -0.5(2) ?
C25 C20 C21 C22 179.44(14) ?
C20 C21 C22 C23 1.6(2) ?
C20 C21 C22 C26 179.73(13) ?
C21 C22 C23 C24 -1.3(2) ?
C26 C22 C23 C24 -179.38(13) ?
C22 C23 C24 C19 -0.1(2) ?
C22 C23 C24 C30 -179.83(14) ?
C20 C19 C24 C23 1.2(2) ?
C6 C19 C24 C23 179.86(13) ?
C20 C19 C24 C30 -179.05(13) ?
C6 C19 C24 C30 -0.4(2) ?
C21 C22 C26 C29 169.16(13) ?
C23 C22 C26 C29 -12.79(19) ?
C21 C22 C26 C27 -70.59(17) ?
C23 C22 C26 C27 107.46(15) ?
C21 C22 C26 C28 48.87(17) ?
C23 C22 C26 C28 -133.07(14) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21133914
