#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558011.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_1558011
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         'C37 H24'
_chemical_formula_sum            'C37 H24'
_chemical_formula_weight         468.56
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-11-15T14:59:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-02-29 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.273(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6398(11)
_cell_length_b                   9.5620(6)
_cell_length_c                   16.8786(11)
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.47
_cell_measurement_wavelength     0.71073
_cell_volume                     2578.0(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.006199
_diffrn_orient_matrix_UB_12      0.010243
_diffrn_orient_matrix_UB_13      0.060382
_diffrn_orient_matrix_UB_21      -0.044135
_diffrn_orient_matrix_UB_22      0.074172
_diffrn_orient_matrix_UB_23      -0.012171
_diffrn_orient_matrix_UB_31      -0.043967
_diffrn_orient_matrix_UB_32      -0.073012
_diffrn_orient_matrix_UB_33      -0.003894
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17443
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.473
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0565P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0
_reflns_number_gt                2428
_reflns_number_total             5857
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01238f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1558010--1558012.cif.

 Adding full bibliography for 1558010--1558012.cif.
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               1558011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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
C1 C 0.81580(15) 0.1900(2) 0.76325(15) 0.0438(6) Uani 1 1 d . . . . .
C2 C 0.75695(15) 0.0769(2) 0.71451(15) 0.0410(6) Uani 1 1 d . . . . .
C3 C 0.75169(16) 0.0236(3) 0.63735(16) 0.0488(7) Uani 1 1 d . . . . .
H3 H 0.789218 0.051911 0.608767 0.059 Uiso 1 1 calc R U . . .
C4 C 0.68959(16) -0.0729(3) 0.60309(16) 0.0477(7) Uani 1 1 d . . . . .
H4 H 0.685453 -0.10794 0.550703 0.057 Uiso 1 1 calc R U . . .
C5 C 0.63299(15) -0.1191(2) 0.64486(15) 0.0376(6) Uani 1 1 d . . . . .
C6 C 0.64025(15) -0.0654(2) 0.72352(14) 0.0376(6) Uani 1 1 d . . . . .
H6 H 0.60363 -0.095071 0.752805 0.045 Uiso 1 1 calc R U . . .
C7 C 0.70176(15) 0.0318(2) 0.75804(14) 0.0349(6) Uani 1 1 d . . . . .
C8 C 0.71876(14) 0.1109(2) 0.83568(14) 0.0344(6) Uani 1 1 d . . . . .
C9 C 0.68009(15) 0.1057(2) 0.89834(14) 0.0390(6) Uani 1 1 d . . . . .
H9 H 0.637087 0.042094 0.895499 0.047 Uiso 1 1 calc R U . . .
C10 C 0.70552(15) 0.1955(2) 0.96551(15) 0.0415(6) Uani 1 1 d . . . . .
C11 C 0.77009(17) 0.2904(3) 0.96754(16) 0.0516(7) Uani 1 1 d . . . . .
H11 H 0.787434 0.351113 1.012135 0.062 Uiso 1 1 calc R U . . .
C12 C 0.80904(16) 0.2964(3) 0.90466(16) 0.0502(7) Uani 1 1 d . . . . .
H12 H 0.851809 0.360324 0.907131 0.06 Uiso 1 1 calc R U . . .
C13 C 0.78325(15) 0.2061(2) 0.83843(15) 0.0400(6) Uani 1 1 d . . . . .
C14 C 0.56361(15) -0.2156(2) 0.60564(15) 0.0394(6) Uani 1 1 d . . . . .
C15 C 0.52003(18) -0.2026(3) 0.52304(16) 0.0586(8) Uani 1 1 d . . . . .
H15 H 0.536826 -0.13584 0.490919 0.07 Uiso 1 1 calc R U . . .
C16 C 0.45198(19) -0.2871(3) 0.48737(18) 0.0728(9) Uani 1 1 d . . . . .
H16 H 0.423321 -0.276454 0.431872 0.087 Uiso 1 1 calc R U . . .
C17 C 0.4269(2) -0.3865(3) 0.5338(2) 0.0716(9) Uani 1 1 d . . . . .
H17 H 0.381169 -0.443429 0.510102 0.086 Uiso 1 1 calc R U . . .
C18 C 0.46928(19) -0.4012(3) 0.61495(19) 0.0671(9) Uani 1 1 d . . . . .
H18 H 0.452453 -0.468993 0.646441 0.081 Uiso 1 1 calc R U . . .
C19 C 0.53661(17) -0.3172(3) 0.65101(16) 0.0544(8) Uani 1 1 d . . . . .
H19 H 0.564504 -0.328714 0.706646 0.065 Uiso 1 1 calc R U . . .
C20 C 0.66385(17) 0.1911(2) 1.03272(15) 0.0443(7) Uani 1 1 d . . . . .
C21 C 0.57846(19) 0.1707(3) 1.01556(17) 0.0565(8) Uani 1 1 d . . . . .
H21 H 0.54622 0.162943 0.96098 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5402(2) 0.1617(3) 1.0784(2) 0.0730(9) Uani 1 1 d . . . . .
H22 H 0.482797 0.146723 1.065908 0.088 Uiso 1 1 calc R U . . .
C23 C 0.5871(3) 0.1749(3) 1.1595(2) 0.0768(10) Uani 1 1 d . . . . .
H23 H 0.561576 0.167743 1.201756 0.092 Uiso 1 1 calc R U . . .
C24 C 0.6713(3) 0.1986(3) 1.17742(18) 0.0743(10) Uani 1 1 d . . . . .
H24 H 0.702814 0.210222 1.231986 0.089 Uiso 1 1 calc R U . . .
C25 C 0.7097(2) 0.2054(3) 1.11509(17) 0.0616(8) Uani 1 1 d . . . . .
H25 H 0.767176 0.219746 1.128216 0.074 Uiso 1 1 calc R U . . .
C26 C 0.90783(16) 0.1459(3) 0.78567(17) 0.0475(7) Uani 1 1 d . . . . .
C27 C 0.94692(18) 0.0394(3) 0.83643(18) 0.0595(8) Uani 1 1 d . . . . .
H27 H 0.916971 -0.017168 0.862867 0.071 Uiso 1 1 calc R U . . .
C28 C 1.0322(2) 0.0173(3) 0.8478(2) 0.0713(9) Uani 1 1 d . . . . .
H28 H 1.059673 -0.054327 0.88215 0.086 Uiso 1 1 calc R U . . .
C29 C 1.07611(19) 0.1021(4) 0.8079(2) 0.0715(9) Uani 1 1 d . . . . .
H29 H 1.132903 0.086278 0.815448 0.086 Uiso 1 1 calc R U . . .
C30 C 1.03698(19) 0.2093(3) 0.75743(18) 0.0642(8) Uani 1 1 d . . . . .
H30 H 1.066964 0.264875 0.730528 0.077 Uiso 1 1 calc R U . . .
C31 C 0.95224(17) 0.2339(3) 0.74683(16) 0.0484(7) Uani 1 1 d . . . . .
C32 C 0.89608(17) 0.3416(3) 0.70116(16) 0.0486(7) Uani 1 1 d . . . . .
C33 C 0.9097(2) 0.4544(3) 0.65393(17) 0.0615(8) Uani 1 1 d . . . . .
H33 H 0.962301 0.469365 0.646386 0.074 Uiso 1 1 calc R U . . .
C34 C 0.8443(3) 0.5429(3) 0.61873(17) 0.0679(9) Uani 1 1 d . . . . .
H34 H 0.852992 0.618189 0.587257 0.081 Uiso 1 1 calc R U . . .
C35 C 0.7660(2) 0.5216(3) 0.62942(16) 0.0641(9) Uani 1 1 d . . . . .
H35 H 0.722581 0.582631 0.605143 0.077 Uiso 1 1 calc R U . . .
C36 C 0.75144(19) 0.4098(3) 0.67613(16) 0.0550(7) Uani 1 1 d . . . . .
H36 H 0.698666 0.395231 0.683315 0.066 Uiso 1 1 calc R U . . .
C37 C 0.81692(18) 0.3208(3) 0.71165(16) 0.0466(7) Uani 1 1 d . . . . .
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 0 '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
C13 C1 C37 117.2(2) . . ?
C13 C1 C26 112.8(2) . . ?
C37 C1 C26 101.3(2) . . ?
C13 C1 C2 101.29(19) . . ?
C37 C1 C2 112.3(2) . . ?
C26 C1 C2 112.5(2) . . ?
C3 C2 C7 120.4(2) . . ?
C3 C2 C1 129.0(2) . . ?
C7 C2 C1 110.5(2) . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 119 . . ?
C5 C4 H4 119 . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C14 120.2(2) . . ?
C4 C5 C14 121.5(2) . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 C8 131.0(2) . . ?
C2 C7 C8 108.6(2) . . ?
C9 C8 C13 121.0(2) . . ?
C9 C8 C7 130.4(2) . . ?
C13 C8 C7 108.6(2) . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 C20 120.3(2) . . ?
C11 C10 C20 121.3(2) . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 C1 129.5(2) . . ?
C8 C13 C1 110.9(2) . . ?
C15 C14 C19 117.3(2) . . ?
C15 C14 C5 121.1(2) . . ?
C19 C14 C5 121.5(2) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C21 C20 C25 117.8(3) . . ?
C21 C20 C10 121.1(2) . . ?
C25 C20 C10 121.1(3) . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C27 C26 C31 121.3(3) . . ?
C27 C26 C1 128.7(2) . . ?
C31 C26 C1 110.0(2) . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 119.2(3) . . ?
C30 C31 C32 131.7(3) . . ?
C26 C31 C32 109.2(2) . . ?
C37 C32 C33 119.6(3) . . ?
C37 C32 C31 108.7(2) . . ?
C33 C32 C31 131.6(3) . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C32 121.1(2) . . ?
C36 C37 C1 128.2(2) . . ?
C32 C37 C1 110.7(2) . . ?
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
C1 C13 1.521(3) . ?
C1 C37 1.527(3) . ?
C1 C26 1.530(3) . ?
C1 C2 1.534(3) . ?
C2 C3 1.378(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.93 . ?
C4 C5 1.397(3) . ?
C4 H4 0.93 . ?
C5 C6 1.397(3) . ?
C5 C14 1.481(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.93 . ?
C7 C8 1.470(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.93 . ?
C10 C11 1.400(3) . ?
C10 C20 1.487(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.93 . ?
C12 C13 1.383(3) . ?
C12 H12 0.93 . ?
C14 C15 1.385(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.384(4) . ?
C15 H15 0.93 . ?
C16 C17 1.369(4) . ?
C16 H16 0.93 . ?
C17 C18 1.361(4) . ?
C17 H17 0.93 . ?
C18 C19 1.374(4) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.382(3) . ?
C20 C25 1.392(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.93 . ?
C22 C23 1.378(4) . ?
C22 H22 0.93 . ?
C23 C24 1.367(4) . ?
C23 H23 0.93 . ?
C24 C25 1.377(4) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C26 C27 1.372(4) . ?
C26 C31 1.399(3) . ?
C27 C28 1.394(4) . ?
C27 H27 0.93 . ?
C28 C29 1.385(4) . ?
C28 H28 0.93 . ?
C29 C30 1.375(4) . ?
C29 H29 0.93 . ?
C30 C31 1.391(4) . ?
C30 H30 0.93 . ?
C31 C32 1.457(4) . ?
C32 C37 1.392(3) . ?
C32 C33 1.396(4) . ?
C33 C34 1.375(4) . ?
C33 H33 0.93 . ?
C34 C35 1.380(4) . ?
C34 H34 0.93 . ?
C35 C36 1.389(4) . ?
C35 H35 0.93 . ?
C36 C37 1.380(4) . ?
C36 H36 0.93 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C3 175.3(2) . . . . ?
C37 C1 C2 C3 49.5(3) . . . . ?
C26 C1 C2 C3 -64.0(3) . . . . ?
C13 C1 C2 C7 -2.3(3) . . . . ?
C37 C1 C2 C7 -128.2(2) . . . . ?
C26 C1 C2 C7 118.4(2) . . . . ?
C7 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C4 -176.0(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C14 176.2(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C14 C5 C6 C7 -175.8(2) . . . . ?
C5 C6 C7 C2 0.0(3) . . . . ?
C5 C6 C7 C8 175.0(2) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C1 C2 C7 C6 176.8(2) . . . . ?
C3 C2 C7 C8 -177.0(2) . . . . ?
C1 C2 C7 C8 0.9(3) . . . . ?
C6 C7 C8 C9 3.4(4) . . . . ?
C2 C7 C8 C9 178.8(2) . . . . ?
C6 C7 C8 C13 -174.3(2) . . . . ?
C2 C7 C8 C13 1.2(3) . . . . ?
C13 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 -177.7(2) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C20 179.6(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C20 C10 C11 C12 -179.4(2) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C11 C12 C13 C1 -179.0(2) . . . . ?
C9 C8 C13 C12 0.1(3) . . . . ?
C7 C8 C13 C12 177.9(2) . . . . ?
C9 C8 C13 C1 179.4(2) . . . . ?
C7 C8 C13 C1 -2.7(3) . . . . ?
C37 C1 C13 C12 -55.2(4) . . . . ?
C26 C1 C13 C12 61.8(3) . . . . ?
C2 C1 C13 C12 -177.7(2) . . . . ?
C37 C1 C13 C8 125.6(2) . . . . ?
C26 C1 C13 C8 -117.4(2) . . . . ?
C2 C1 C13 C8 3.1(3) . . . . ?
C6 C5 C14 C15 137.5(3) . . . . ?
C4 C5 C14 C15 -38.7(3) . . . . ?
C6 C5 C14 C19 -38.8(3) . . . . ?
C4 C5 C14 C19 145.0(2) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C5 C14 C15 C16 -176.1(2) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C14 -0.4(4) . . . . ?
C15 C14 C19 C18 0.0(4) . . . . ?
C5 C14 C19 C18 176.4(2) . . . . ?
C9 C10 C20 C21 -38.6(3) . . . . ?
C11 C10 C20 C21 140.6(3) . . . . ?
C9 C10 C20 C25 140.5(2) . . . . ?
C11 C10 C20 C25 -40.3(3) . . . . ?
C25 C20 C21 C22 -1.4(4) . . . . ?
C10 C20 C21 C22 177.7(2) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C23 C24 C25 C20 1.2(4) . . . . ?
C21 C20 C25 C24 0.4(4) . . . . ?
C10 C20 C25 C24 -178.8(2) . . . . ?
C13 C1 C26 C27 49.1(3) . . . . ?
C37 C1 C26 C27 175.2(2) . . . . ?
C2 C1 C26 C27 -64.7(3) . . . . ?
C13 C1 C26 C31 -129.9(2) . . . . ?
C37 C1 C26 C31 -3.9(3) . . . . ?
C2 C1 C26 C31 116.2(2) . . . . ?
C31 C26 C27 C28 -1.4(4) . . . . ?
C1 C26 C27 C28 179.6(2) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C29 C30 C31 C26 -2.2(4) . . . . ?
C29 C30 C31 C32 176.8(3) . . . . ?
C27 C26 C31 C30 2.6(4) . . . . ?
C1 C26 C31 C30 -178.3(2) . . . . ?
C27 C26 C31 C32 -176.6(2) . . . . ?
C1 C26 C31 C32 2.5(3) . . . . ?
C30 C31 C32 C37 -179.0(3) . . . . ?
C26 C31 C32 C37 0.1(3) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C26 C31 C32 C33 178.7(3) . . . . ?
C37 C32 C33 C34 0.1(4) . . . . ?
C31 C32 C33 C34 -178.4(2) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C32 -0.1(4) . . . . ?
C35 C36 C37 C1 -178.3(2) . . . . ?
C33 C32 C37 C36 0.0(4) . . . . ?
C31 C32 C37 C36 178.8(2) . . . . ?
C33 C32 C37 C1 178.5(2) . . . . ?
C31 C32 C37 C1 -2.7(3) . . . . ?
C13 C1 C37 C36 -54.6(3) . . . . ?
C26 C1 C37 C36 -177.7(2) . . . . ?
C2 C1 C37 C36 62.1(3) . . . . ?
C13 C1 C37 C32 127.1(2) . . . . ?
C26 C1 C37 C32 3.9(3) . . . . ?
C2 C1 C37 C32 -116.3(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 151075436
