#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558012
loop_
_publ_author_name
'Wang, Qiang'
'Lucas, Fabien'
'Quinton, Cassandre'
'Qu, Yang-Kun'
'Rault-Berthelot, Joëlle'
'Jeannin, Olivier'
'Yang, Sheng-Yi'
'Kong, Fan-Cheng'
'Kumar, Sarvendra'
'Liao, Liang-Sheng'
'Poriel, Cyril'
'Jiang, Zuo-Quan'
_publ_section_title
;
 Evolution of pure hydrocarbon hosts: simpler structure, higher
 performance and universal application in RGB phosphorescent organic
 light-emitting diodes
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              4887
_journal_page_last               4894
_journal_paper_doi               10.1039/D0SC01238F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C43 H28'
_chemical_formula_sum            'C43 H28'
_chemical_formula_weight         544.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-29 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.220(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2023(16)
_cell_length_b                   18.671(2)
_cell_length_c                   14.855(2)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    299
_cell_measurement_theta_max      29.555
_cell_measurement_theta_min      2.887
_cell_volume                     2951.3(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38725
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.056
_diffrn_reflns_theta_min         2.282
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1086 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.9205. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+0.4971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5795
_reflns_number_total             8304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01238f2.cif
_cod_data_source_block           22019780sz_0m
_cod_depositor_comments
;Adding full bibliography for 1558010--1558012.cif.

 Adding full bibliography for 1558010--1558012.cif.
;
_cod_database_code               1558012
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.987
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C20(H20), C16(H16), C26(H26), C18(H18), C29(H29), C27(H27), C11(H11),
 C23(H23), C24(H24), C15(H15), C36(H36), C28(H28), C33(H33), C43(H43), C12(H12),
  C5(H5), C40(H40), C13(H13), C35(H35), C1(H1), C34(H34), C14(H14), C42(H42),
 C41(H41), C4(H4), C3(H3), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.71727(12) 0.54098(6) 0.51987(9) 0.0454(3) Uani 1 1 d . . . . .
H8 H 0.765760 0.536110 0.479578 0.054 Uiso 1 1 calc R . . . .
C21 C 0.29283(11) 0.59196(6) 0.72553(8) 0.0434(3) Uani 1 1 d . . . . .
C20 C 0.36767(12) 0.58905(6) 0.66724(8) 0.0444(3) Uani 1 1 d . . . . .
H20 H 0.337591 0.606255 0.605488 0.053 Uiso 1 1 calc R . . . .
C9 C 0.73064(12) 0.49142(6) 0.59221(9) 0.0441(3) Uani 1 1 d . . . . .
C25 C 0.16347(12) 0.61805(6) 0.70631(9) 0.0447(3) Uani 1 1 d . . . . .
C10 C 0.82529(12) 0.43330(7) 0.60830(8) 0.0465(3) Uani 1 1 d . . . . .
C30 C 0.12626(12) 0.60550(7) 0.78616(9) 0.0462(3) Uani 1 1 d . . . . .
C7 C 0.63290(12) 0.59773(6) 0.50641(9) 0.0452(3) Uani 1 1 d . . . . .
C16 C 0.65482(12) 0.49846(6) 0.65005(9) 0.0459(3) Uani 1 1 d . . . . .
H16 H 0.661375 0.464787 0.697489 0.055 Uiso 1 1 calc R . . . .
C22 C 0.33541(12) 0.56521(7) 0.81817(9) 0.0459(3) Uani 1 1 d . . . . .
C26 C 0.08182(13) 0.65059(7) 0.62673(10) 0.0523(3) Uani 1 1 d . . . . .
H26 H 0.107112 0.660029 0.573951 0.063 Uiso 1 1 calc R . . . .
C18 C 0.56031(12) 0.60379(7) 0.56666(9) 0.0469(3) Uani 1 1 d . . . . .
H18 H 0.504163 0.641740 0.558556 0.056 Uiso 1 1 calc R . . . .
C17 C 0.56946(12) 0.55440(6) 0.63901(9) 0.0442(3) Uani 1 1 d . . . . .
C32 C 0.26399(12) 0.61609(7) 0.95587(9) 0.0473(3) Uani 1 1 d . . . . .
C19 C 0.48865(12) 0.56020(6) 0.70123(9) 0.0443(3) Uani 1 1 d . . . . .
C37 C 0.22550(12) 0.58086(7) 1.02486(9) 0.0474(3) Uani 1 1 d . . . . .
C29 C 0.00664(13) 0.62366(8) 0.78626(10) 0.0550(3) Uani 1 1 d . . . . .
H29 H -0.018505 0.615037 0.839303 0.066 Uiso 1 1 calc R . . . .
C31 C 0.23324(12) 0.57122(7) 0.86554(9) 0.0469(3) Uani 1 1 d . . . . .
C39 C 0.19268(13) 0.50082(7) 0.89941(9) 0.0494(3) Uani 1 1 d . . . . .
C38 C 0.18391(12) 0.50861(7) 0.99045(9) 0.0482(3) Uani 1 1 d . . . . .
C6 C 0.62249(12) 0.65104(7) 0.42970(10) 0.0502(3) Uani 1 1 d . . . . .
C27 C -0.03793(13) 0.66880(8) 0.62712(11) 0.0578(3) Uani 1 1 d . . . . .
H27 H -0.093616 0.690453 0.574136 0.069 Uiso 1 1 calc R . . . .
C11 C 0.94194(13) 0.44582(8) 0.59684(10) 0.0565(3) Uani 1 1 d . . . . .
H11 H 0.960690 0.490968 0.578469 0.068 Uiso 1 1 calc R . . . .
C23 C 0.45514(13) 0.53689(8) 0.85262(9) 0.0529(3) Uani 1 1 d . . . . .
H23 H 0.484729 0.519262 0.914186 0.063 Uiso 1 1 calc R . . . .
C24 C 0.53027(13) 0.53505(7) 0.79460(9) 0.0515(3) Uani 1 1 d . . . . .
H24 H 0.611129 0.516509 0.818334 0.062 Uiso 1 1 calc R . . . .
C15 C 0.80114(14) 0.36540(7) 0.63673(11) 0.0588(3) Uani 1 1 d . . . . .
H15 H 0.723414 0.355565 0.644232 0.071 Uiso 1 1 calc R . . . .
C36 C 0.23134(15) 0.61507(9) 1.10906(10) 0.0607(4) Uani 1 1 d . . . . .
H36 H 0.202043 0.592574 1.153918 0.073 Uiso 1 1 calc R . . . .
C28 C -0.07514(13) 0.65496(8) 0.70589(11) 0.0607(4) Uani 1 1 d . . . . .
H28 H -0.156169 0.666821 0.704906 0.073 Uiso 1 1 calc R . . . .
C33 C 0.31520(15) 0.68370(8) 0.97280(11) 0.0613(4) Uani 1 1 d . . . . .
H33 H 0.343488 0.706856 0.927882 0.074 Uiso 1 1 calc R . . . .
C43 C 0.14431(15) 0.45162(8) 1.03369(11) 0.0626(4) Uani 1 1 d . . . . .
H43 H 0.137861 0.456446 1.094308 0.075 Uiso 1 1 calc R . . . .
C12 C 1.03067(15) 0.39155(10) 0.61257(11) 0.0678(4) Uani 1 1 d . . . . .
H12 H 1.107913 0.400489 0.603735 0.081 Uiso 1 1 calc R . . . .
C5 C 0.62293(14) 0.62944(9) 0.34014(10) 0.0619(4) Uani 1 1 d . . . . .
H5 H 0.628373 0.580943 0.327663 0.074 Uiso 1 1 calc R . . . .
C40 C 0.16281(17) 0.43703(8) 0.85164(11) 0.0683(4) Uani 1 1 d . . . . .
H40 H 0.168706 0.431897 0.790905 0.082 Uiso 1 1 calc R . . . .
C13 C 1.00586(16) 0.32509(9) 0.64091(11) 0.0681(4) Uani 1 1 d . . . . .
H13 H 1.065754 0.288950 0.651199 0.082 Uiso 1 1 calc R . . . .
C35 C 0.28159(17) 0.68323(9) 1.12488(11) 0.0730(4) Uani 1 1 d . . . . .
H35 H 0.286938 0.706782 1.181177 0.088 Uiso 1 1 calc R . . . .
C1 C 0.61318(17) 0.72349(8) 0.44612(13) 0.0723(4) Uani 1 1 d . . . . .
H1 H 0.611904 0.739102 0.505266 0.087 Uiso 1 1 calc R . . . .
C34 C 0.32363(18) 0.71639(9) 1.05811(12) 0.0743(5) Uani 1 1 d . . . . .
H34 H 0.358620 0.761918 1.070482 0.089 Uiso 1 1 calc R . . . .
C14 C 0.89190(17) 0.31210(8) 0.65406(12) 0.0704(4) Uani 1 1 d . . . . .
H14 H 0.875360 0.267262 0.674720 0.084 Uiso 1 1 calc R . . . .
C42 C 0.11473(17) 0.38790(9) 0.98571(13) 0.0742(5) Uani 1 1 d . . . . .
H42 H 0.088332 0.349321 1.014270 0.089 Uiso 1 1 calc R . . . .
C41 C 0.12366(19) 0.38043(9) 0.89594(14) 0.0790(5) Uani 1 1 d . . . . .
H41 H 0.103173 0.336864 0.864550 0.095 Uiso 1 1 calc R . . . .
C4 C 0.61540(18) 0.67896(11) 0.26953(12) 0.0804(5) Uani 1 1 d . . . . .
H4 H 0.615696 0.663737 0.209989 0.097 Uiso 1 1 calc R . . . .
C3 C 0.60745(19) 0.75088(12) 0.28732(15) 0.0907(6) Uani 1 1 d . . . . .
H3 H 0.603253 0.784330 0.240040 0.109 Uiso 1 1 calc R . . . .
C2 C 0.6057(2) 0.77306(10) 0.37477(17) 0.0926(6) Uani 1 1 d . . . . .
H2 H 0.599521 0.821618 0.386494 0.111 Uiso 1 1 calc R . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C8 H8 119.3 . . ?
C9 C8 C7 121.45(11) . . ?
C7 C8 H8 119.3 . . ?
C20 C21 C25 130.23(11) . . ?
C20 C21 C22 120.99(11) . . ?
C22 C21 C25 108.74(10) . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.89(11) . . ?
C19 C20 H20 120.1 . . ?
C8 C9 C10 120.68(11) . . ?
C8 C9 C16 118.41(11) . . ?
C16 C9 C10 120.90(11) . . ?
C30 C25 C21 108.53(11) . . ?
C26 C25 C21 131.11(11) . . ?
C26 C25 C30 120.35(12) . . ?
C11 C10 C9 120.63(12) . . ?
C11 C10 C15 118.09(12) . . ?
C15 C10 C9 121.28(12) . . ?
C25 C30 C31 110.77(11) . . ?
C29 C30 C25 120.48(12) . . ?
C29 C30 C31 128.75(11) . . ?
C8 C7 C6 120.37(11) . . ?
C18 C7 C8 118.51(11) . . ?
C18 C7 C6 121.12(11) . . ?
C9 C16 H16 119.1 . . ?
C9 C16 C17 121.90(11) . . ?
C17 C16 H16 119.1 . . ?
C21 C22 C31 110.70(11) . . ?
C23 C22 C21 119.56(11) . . ?
C23 C22 C31 129.72(11) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.00(13) . . ?
C27 C26 H26 120.5 . . ?
C7 C18 H18 119.1 . . ?
C7 C18 C17 121.71(11) . . ?
C17 C18 H18 119.1 . . ?
C16 C17 C18 117.99(11) . . ?
C16 C17 C19 120.76(11) . . ?
C18 C17 C19 121.24(11) . . ?
C37 C32 C31 110.50(11) . . ?
C33 C32 C37 120.34(12) . . ?
C33 C32 C31 129.06(12) . . ?
C20 C19 C17 120.91(11) . . ?
C20 C19 C24 118.19(11) . . ?
C24 C19 C17 120.87(11) . . ?
C32 C37 C38 108.38(11) . . ?
C36 C37 C32 120.46(13) . . ?
C36 C37 C38 131.15(12) . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.82(13) . . ?
C28 C29 H29 120.6 . . ?
C22 C31 C30 101.23(9) . . ?
C22 C31 C32 116.77(11) . . ?
C22 C31 C39 115.65(11) . . ?
C32 C31 C30 110.73(10) . . ?
C39 C31 C30 111.79(11) . . ?
C39 C31 C32 101.03(10) . . ?
C38 C39 C31 110.39(11) . . ?
C40 C39 C31 128.76(12) . . ?
C40 C39 C38 120.81(13) . . ?
C39 C38 C37 108.86(11) . . ?
C43 C38 C37 131.15(13) . . ?
C43 C38 C39 119.96(13) . . ?
C5 C6 C7 120.98(12) . . ?
C1 C6 C7 120.68(13) . . ?
C1 C6 C5 118.34(13) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.37(13) . . ?
C28 C27 H27 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.55(14) . . ?
C12 C11 H11 119.7 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.25(12) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.10(12) . . ?
C23 C24 H24 119.0 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.64(14) . . ?
C14 C15 H15 119.7 . . ?
C37 C36 H36 120.7 . . ?
C35 C36 C37 118.63(14) . . ?
C35 C36 H36 120.7 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 120.95(13) . . ?
C27 C28 H28 119.5 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.51(14) . . ?
C34 C33 H33 120.7 . . ?
C38 C43 H43 120.5 . . ?
C42 C43 C38 119.02(14) . . ?
C42 C43 H43 120.5 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.74(15) . . ?
C13 C12 H12 119.6 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.96(16) . . ?
C4 C5 H5 119.5 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.55(15) . . ?
C41 C40 H40 120.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.50(14) . . ?
C14 C13 H13 120.3 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.43(14) . . ?
C34 C35 H35 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.41(17) . . ?
C2 C1 H1 119.8 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.53(15) . . ?
C35 C34 H34 119.2 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.46(15) . . ?
C13 C14 H14 119.8 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.82(14) . . ?
C41 C42 H42 119.6 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.84(16) . . ?
C42 C41 H41 119.6 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.97(18) . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.86(16) . . ?
C2 C3 H3 120.1 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.46(18) . . ?
C3 C2 H2 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 H8 0.9300 . ?
C8 C9 1.3902(17) . ?
C8 C7 1.3921(17) . ?
C21 C20 1.3819(16) . ?
C21 C25 1.4698(17) . ?
C21 C22 1.4001(17) . ?
C20 H20 0.9300 . ?
C20 C19 1.3978(18) . ?
C9 C10 1.4834(17) . ?
C9 C16 1.3905(17) . ?
C25 C30 1.3945(17) . ?
C25 C26 1.3882(18) . ?
C10 C11 1.3894(19) . ?
C10 C15 1.3894(19) . ?
C30 C29 1.3828(18) . ?
C30 C31 1.5338(18) . ?
C7 C18 1.3892(17) . ?
C7 C6 1.4899(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.3908(17) . ?
C22 C31 1.5236(17) . ?
C22 C23 1.3825(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.3857(19) . ?
C18 H18 0.9300 . ?
C18 C17 1.3954(17) . ?
C17 C19 1.4862(16) . ?
C32 C37 1.3947(17) . ?
C32 C31 1.5272(18) . ?
C32 C33 1.3767(19) . ?
C19 C24 1.3989(17) . ?
C37 C38 1.4660(19) . ?
C37 C36 1.3876(18) . ?
C29 H29 0.9300 . ?
C29 C28 1.386(2) . ?
C31 C39 1.5265(18) . ?
C39 C38 1.3940(18) . ?
C39 C40 1.373(2) . ?
C38 C43 1.3856(18) . ?
C6 C5 1.392(2) . ?
C6 C1 1.384(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.3807(18) . ?
C24 H24 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.388(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.382(2) . ?
C28 H28 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.383(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.373(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.372(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(2) . ?
C34 H34 0.9300 . ?
C14 H14 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.375(2) . ?
C41 H41 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.369(3) . ?
C2 H2 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306370
