#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557926.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_1557926
loop_
_publ_author_name
'Curbet, Idriss'
'Colombel-Rouen, Sophie'
'Manguin, Romane'
'Clermont, Anthony'
'Quelhas, Alexandre'
'Müller, Daniel S.'
'Roisnel, Thierry'
'Baslé, Olivier'
'Trolez, Yann'
'Mauduit, Marc'
_publ_section_title
;
 Expedient synthesis of conjugated triynes via alkyne metathesis
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              4934
_journal_page_last               4938
_journal_paper_doi               10.1039/D0SC01124J
_journal_volume                  11
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H26'
_chemical_formula_sum            'C34 H26'
_chemical_formula_weight         434.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-06-04 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.453(3)
_cell_angle_beta                 104.612(3)
_cell_angle_gamma                98.456(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5611(8)
_cell_length_b                   10.3957(10)
_cell_length_c                   14.5334(13)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5185
_cell_measurement_theta_min      2.4961
_cell_measurement_wavelength     0.71073
_cell_volume                     1229.1(2)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0366
_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       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.914
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+0.6251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4477
_reflns_number_total             5570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sc01124j2.cif
_cod_data_source_block           IC726F2
_cod_depositor_comments
;Adding full bibliography for 1557923--1557928.cif.

 Adding full bibliography for 1557923--1557928.cif.
;
_cod_database_code               1557926
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.15346(15) 0.77478(13) 0.60417(9) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.20698(15) 0.78517(13) 0.51098(10) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.19351(18) 0.67099(15) 0.44985(11) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.154263 0.588313 0.466842 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2372(2) 0.67798(17) 0.36442(11) 0.0347(4) Uani 1 1 d . . . . .
H4 H 0.226609 0.600160 0.322851 0.042 Uiso 1 1 calc R U . . .
C5 C 0.29621(19) 0.79770(18) 0.33962(11) 0.0352(4) Uani 1 1 d . . . . .
H5 H 0.325669 0.802185 0.281003 0.042 Uiso 1 1 calc R U . . .
C6 C 0.31219(18) 0.91061(17) 0.40012(11) 0.0330(3) Uani 1 1 d . . . . .
H6 H 0.354008 0.992730 0.383387 0.040 Uiso 1 1 calc R U . . .
C7 C 0.26734(17) 0.90497(14) 0.48573(10) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.278082 0.983217 0.526880 0.031 Uiso 1 1 calc R U . . .
C8 C 0.20258(16) 0.90742(13) 0.66898(9) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.36255(17) 0.94714(14) 0.72610(10) 0.0256(3) Uani 1 1 d . . . . .
H9 H 0.441326 0.891652 0.725961 0.031 Uiso 1 1 calc R U . . .
C10 C 0.40775(19) 1.06667(15) 0.78303(11) 0.0311(3) Uani 1 1 d . . . . .
H10 H 0.517081 1.092412 0.821853 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2946(2) 1.14895(15) 0.78375(11) 0.0336(3) Uani 1 1 d . . . . .
H11 H 0.325685 1.230576 0.823346 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1363(2) 1.11146(15) 0.72645(12) 0.0337(3) Uani 1 1 d . . . . .
H12 H 0.058452 1.167961 0.726067 0.040 Uiso 1 1 calc R U . . .
C13 C 0.09026(18) 0.99118(14) 0.66927(11) 0.0273(3) Uani 1 1 d . . . . .
H13 H -0.018913 0.966141 0.630087 0.033 Uiso 1 1 calc R U . . .
C14 C -0.03305(16) 0.72762(13) 0.58403(10) 0.0235(3) Uani 1 1 d . . . . .
C15 C -0.14028(18) 0.73021(16) 0.49545(12) 0.0323(3) Uani 1 1 d . . . . .
H15 H -0.098889 0.754928 0.443397 0.039 Uiso 1 1 calc R U . . .
C16 C -0.3092(2) 0.69656(18) 0.48241(15) 0.0445(4) Uani 1 1 d . . . . .
H16 H -0.382269 0.696891 0.421223 0.053 Uiso 1 1 calc R U . . .
C17 C -0.3700(2) 0.66295(17) 0.55797(16) 0.0465(5) Uani 1 1 d . . . . .
H17 H -0.484981 0.641524 0.549216 0.056 Uiso 1 1 calc R U . . .
C18 C -0.2640(2) 0.66040(17) 0.64631(15) 0.0420(4) Uani 1 1 d . . . . .
H18 H -0.306098 0.637362 0.698467 0.050 Uiso 1 1 calc R U . . .
C19 C -0.09536(19) 0.69145(15) 0.65950(12) 0.0323(3) Uani 1 1 d . . . . .
H19 H -0.022756 0.687893 0.720266 0.039 Uiso 1 1 calc R U . . .
C20 C 0.24067(17) 0.67889(13) 0.65720(10) 0.0231(3) Uani 1 1 d . . . . .
C21 C 0.32017(18) 0.60894(14) 0.70395(10) 0.0263(3) Uani 1 1 d . . . . .
C22 C 0.42067(18) 0.53670(14) 0.75918(11) 0.0266(3) Uani 1 1 d . . . . .
C23 C 0.51740(18) 0.48073(14) 0.80889(10) 0.0267(3) Uani 1 1 d . . . . .
C24 C 0.62986(18) 0.41749(14) 0.86392(10) 0.0266(3) Uani 1 1 d . . . . .
C25 C 0.72933(18) 0.36152(14) 0.91131(10) 0.0264(3) Uani 1 1 d . . . . .
C26 C 0.84463(19) 0.29297(14) 0.96790(10) 0.0275(3) Uani 1 1 d . . . . .
C27 C 0.7955(2) 0.21405(15) 1.03380(10) 0.0319(3) Uani 1 1 d . . . . .
C28 C 0.9092(2) 0.14702(17) 1.08766(11) 0.0380(4) Uani 1 1 d . . . . .
H28 H 0.877148 0.092595 1.131623 0.046 Uiso 1 1 calc R U . . .
C29 C 1.0681(2) 0.15792(18) 1.07855(12) 0.0418(4) Uani 1 1 d . . . . .
C30 C 1.1142(2) 0.23807(18) 1.01424(12) 0.0406(4) Uani 1 1 d . . . . .
H30 H 1.223212 0.246359 1.008488 0.049 Uiso 1 1 calc R U . . .
C31 C 1.00554(19) 0.30668(15) 0.95790(11) 0.0316(3) Uani 1 1 d . . . . .
C32 C 0.6257(2) 0.20345(19) 1.04691(12) 0.0413(4) Uani 1 1 d . . . . .
H32A H 0.545950 0.158243 0.988401 0.062 Uiso 1 1 calc R U . . .
H32B H 0.601997 0.291390 1.060130 0.062 Uiso 1 1 calc R U . . .
H32C H 0.618255 0.153825 1.100742 0.062 Uiso 1 1 calc R U . . .
C33 C 1.1876(3) 0.0826(2) 1.13775(14) 0.0600(6) Uani 1 1 d . . . . .
H33A H 1.153047 -0.011340 1.116082 0.090 Uiso 1 1 calc R U . . .
H33B H 1.189737 0.099228 1.205392 0.090 Uiso 1 1 calc R U . . .
H33C H 1.297448 0.111146 1.130062 0.090 Uiso 1 1 calc R U . . .
C34 C 1.0581(2) 0.39288(17) 0.88898(13) 0.0395(4) Uani 1 1 d . . . . .
H34A H 1.177730 0.406060 0.901665 0.059 Uiso 1 1 calc R U . . .
H34B H 1.023286 0.477746 0.897075 0.059 Uiso 1 1 calc R U . . .
H34C H 1.007747 0.351045 0.823239 0.059 Uiso 1 1 calc R U . . .
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
C20 C1 C2 107.83(10) . . ?
C20 C1 C14 108.79(11) . . ?
C2 C1 C14 111.95(11) . . ?
C20 C1 C8 107.62(11) . . ?
C2 C1 C8 111.18(11) . . ?
C14 C1 C8 109.34(10) . . ?
C7 C2 C3 119.05(13) . . ?
C7 C2 C1 121.81(12) . . ?
C3 C2 C1 119.14(12) . . ?
C4 C3 C2 120.27(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.27(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.86(15) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.40(15) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.14(14) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C13 C8 C9 118.61(13) . . ?
C13 C8 C1 120.95(12) . . ?
C9 C8 C1 120.41(12) . . ?
C10 C9 C8 120.63(14) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.42(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.50(14) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.24(14) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.60(14) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C19 119.27(14) . . ?
C15 C14 C1 122.04(13) . . ?
C19 C14 C1 118.49(13) . . ?
C14 C15 C16 120.18(16) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.17(17) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.92(15) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.28(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.16(16) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C1 175.07(15) . . ?
C20 C21 C22 175.71(16) . . ?
C23 C22 C21 175.47(16) . . ?
C22 C23 C24 178.58(16) . . ?
C25 C24 C23 179.20(16) . . ?
C24 C25 C26 178.74(17) . . ?
C31 C26 C27 121.15(13) . . ?
C31 C26 C25 119.59(14) . . ?
C27 C26 C25 119.25(14) . . ?
C28 C27 C26 118.41(15) . . ?
C28 C27 C32 120.54(15) . . ?
C26 C27 C32 121.05(13) . . ?
C29 C28 C27 121.57(17) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 118.87(14) . . ?
C28 C29 C33 120.00(18) . . ?
C30 C29 C33 121.13(18) . . ?
C29 C30 C31 122.14(17) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C26 117.84(16) . . ?
C30 C31 C34 121.21(15) . . ?
C26 C31 C34 120.94(14) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 C20 1.4809(17) . ?
C1 C2 1.5419(18) . ?
C1 C14 1.5451(18) . ?
C1 C8 1.5470(19) . ?
C2 C7 1.389(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.3894(19) . ?
C8 C9 1.3936(19) . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 C19 1.389(2) . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.2010(19) . ?
C21 C22 1.3725(19) . ?
C22 C23 1.205(2) . ?
C23 C24 1.3704(19) . ?
C24 C25 1.204(2) . ?
C25 C26 1.4307(19) . ?
C26 C31 1.409(2) . ?
C26 C27 1.411(2) . ?
C27 C28 1.395(2) . ?
C27 C32 1.503(2) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 C33 1.516(2) . ?
C30 C31 1.395(2) . ?
C30 H30 0.9500 . ?
C31 C34 1.502(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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
C20 C1 C2 C7 -127.00(13) . . . . ?
C14 C1 C2 C7 113.37(14) . . . . ?
C8 C1 C2 C7 -9.25(17) . . . . ?
C20 C1 C2 C3 53.40(16) . . . . ?
C14 C1 C2 C3 -66.24(15) . . . . ?
C8 C1 C2 C3 171.15(12) . . . . ?
C7 C2 C3 C4 -1.1(2) . . . . ?
C1 C2 C3 C4 178.49(13) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C7 -0.8(2) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C1 C2 C7 C6 -179.03(12) . . . . ?
C5 C6 C7 C2 0.4(2) . . . . ?
C20 C1 C8 C13 -144.23(13) . . . . ?
C2 C1 C8 C13 97.89(14) . . . . ?
C14 C1 C8 C13 -26.22(17) . . . . ?
C20 C1 C8 C9 37.87(16) . . . . ?
C2 C1 C8 C9 -80.01(15) . . . . ?
C14 C1 C8 C9 155.88(12) . . . . ?
C13 C8 C9 C10 1.0(2) . . . . ?
C1 C8 C9 C10 178.95(13) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C9 C8 C13 C12 -0.9(2) . . . . ?
C1 C8 C13 C12 -178.79(13) . . . . ?
C11 C12 C13 C8 0.0(2) . . . . ?
C20 C1 C14 C15 -135.41(14) . . . . ?
C2 C1 C14 C15 -16.34(18) . . . . ?
C8 C1 C14 C15 107.32(15) . . . . ?
C20 C1 C14 C19 49.77(16) . . . . ?
C2 C1 C14 C19 168.83(12) . . . . ?
C8 C1 C14 C19 -67.51(15) . . . . ?
C19 C14 C15 C16 -0.1(2) . . . . ?
C1 C14 C15 C16 -174.88(14) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C15 C14 C19 C18 -1.1(2) . . . . ?
C1 C14 C19 C18 173.88(14) . . . . ?
C17 C18 C19 C14 1.2(2) . . . . ?
C31 C26 C27 C28 -1.5(2) . . . . ?
C25 C26 C27 C28 179.40(14) . . . . ?
C31 C26 C27 C32 177.75(14) . . . . ?
C25 C26 C27 C32 -1.4(2) . . . . ?
C26 C27 C28 C29 0.9(2) . . . . ?
C32 C27 C28 C29 -178.34(16) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C27 C28 C29 C33 -179.48(16) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C33 C29 C30 C31 178.95(16) . . . . ?
C29 C30 C31 C26 0.1(2) . . . . ?
C29 C30 C31 C34 179.91(15) . . . . ?
C27 C26 C31 C30 1.0(2) . . . . ?
C25 C26 C31 C30 -179.90(13) . . . . ?
C27 C26 C31 C34 -178.82(14) . . . . ?
C25 C26 C31 C34 0.3(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306342
