#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/88/2228844.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_2228844
loop_
_publ_author_name
'Olaru, Marian'
'Roşca, Sorin'
'Raţ, Ciprian I.'
_publ_section_title
;
 2'-Iodo-2,2'',3,3'',4,4'',5,5'',6,6''-decamethyl-1,1':3',1''-terphenyl
 chloroform monosolvate
;
_journal_coeditor_code           PK2291
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o213
_journal_paper_doi               10.1107/S1600536810052736
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H33 I, C H Cl3'
_chemical_formula_moiety         'C28 H33 I, C H Cl3'
_chemical_formula_sum            'C29 H34 Cl3 I'
_chemical_formula_weight         615.81
_chemical_melting_point_gt       498
_chemical_melting_point_lt       497
_chemical_name_systematic
;
2'-Iodo-2,2'',3,3'',4,4'',5,5'',6,6''-decamethyl-1,1':3',1''-terphenyl
chloroform monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.3850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0294(10)
_cell_length_b                   16.0651(13)
_cell_length_c                   15.3762(12)
_cell_measurement_reflns_used    3032
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      2.3
_cell_volume                     2890.8(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material
'publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22910
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.40
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+3.6212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                4698
_reflns_number_total             5896
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2291.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228844
_cod_database_fobs_code          2228844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C C1 0.7505(4) 0.1344(3) 0.4780(3) 0.0364(11) Uani d . 1 . .
C C2 0.6846(4) 0.1920(3) 0.4197(3) 0.0383(11) Uani d . 1 . .
C C3 0.6011(5) 0.2346(3) 0.4498(3) 0.0499(13) Uani d . 1 . .
H H3 0.5556 0.273 0.4122 0.06 Uiso calc R 1 . .
C C4 0.5835(5) 0.2216(4) 0.5341(4) 0.0570(15) Uani d . 1 . .
H H4 0.5278 0.2518 0.5535 0.068 Uiso calc R 1 . .
C C5 0.6487(5) 0.1637(3) 0.5897(3) 0.0490(13) Uani d . 1 . .
H H5 0.6354 0.1544 0.6461 0.059 Uiso calc R 1 . .
C C6 0.7338(4) 0.1191(3) 0.5631(3) 0.0377(11) Uani d . 1 . .
C C7 0.6986(4) 0.2074(3) 0.3265(3) 0.0377(11) Uani d . 1 . .
C C8 0.6370(4) 0.1577(3) 0.2572(3) 0.0422(12) Uani d . 1 . .
C C9 0.6476(4) 0.1740(3) 0.1698(3) 0.0476(13) Uani d . 1 . .
C C10 0.7155(5) 0.2388(3) 0.1525(3) 0.0493(13) Uani d . 1 . .
C C11 0.7780(4) 0.2865(3) 0.2222(3) 0.0473(12) Uani d . 1 . .
C C12 0.7713(4) 0.2701(3) 0.3103(3) 0.0422(12) Uani d . 1 . .
C C13 0.5589(6) 0.0903(4) 0.2764(4) 0.0680(17) Uani d . 1 . .
H H13A 0.4823 0.1009 0.2431 0.102 Uiso calc R 1 . .
H H13B 0.5607 0.0898 0.3391 0.102 Uiso calc R 1 . .
H H13C 0.5839 0.0374 0.2592 0.102 Uiso calc R 1 . .
C C14 0.5810(7) 0.1203(5) 0.0945(4) 0.084(2) Uani d . 1 . .
H H14A 0.6145 0.1244 0.0438 0.125 Uiso calc R 1 . .
H H14B 0.5031 0.139 0.0782 0.125 Uiso calc R 1 . .
H H14C 0.5831 0.0634 0.1139 0.125 Uiso calc R 1 . .
C C15 0.7196(6) 0.2594(5) 0.0568(4) 0.084(2) Uani d . 1 . .
H H15A 0.6584 0.2314 0.0163 0.127 Uiso calc R 1 . .
H H15B 0.7914 0.2415 0.046 0.127 Uiso calc R 1 . .
H H15C 0.7117 0.3184 0.0476 0.127 Uiso calc R 1 . .
C C16 0.8538(6) 0.3562(4) 0.2035(5) 0.079(2) Uani d . 1 . .
H H16A 0.813 0.3886 0.1538 0.118 Uiso calc R 1 . .
H H16B 0.9211 0.3331 0.1895 0.118 Uiso calc R 1 . .
H H16C 0.8753 0.3911 0.2553 0.118 Uiso calc R 1 . .
C C17 0.8413(5) 0.3199(4) 0.3880(4) 0.0681(17) Uani d . 1 . .
H H17A 0.8268 0.2997 0.443 0.102 Uiso calc R 1 . .
H H17B 0.8204 0.3776 0.3807 0.102 Uiso calc R 1 . .
H H17C 0.9211 0.3139 0.3893 0.102 Uiso calc R 1 . .
C C18 0.8017(4) 0.0550(3) 0.6229(3) 0.0368(11) Uani d . 1 . .
C C19 0.7593(4) -0.0266(3) 0.6220(3) 0.0396(11) Uani d . 1 . .
C C20 0.8242(5) -0.0875(3) 0.6762(3) 0.0468(13) Uani d . 1 . .
C C21 0.9318(5) -0.0657(3) 0.7299(3) 0.0489(13) Uani d . 1 . .
C C22 0.9726(4) 0.0152(3) 0.7312(3) 0.0459(12) Uani d . 1 . .
C C23 0.9068(4) 0.0763(3) 0.6789(3) 0.0447(12) Uani d . 1 . .
C C24 0.6463(5) -0.0464(4) 0.5600(4) 0.0608(16) Uani d . 1 . .
H H24A 0.6358 -0.1056 0.5565 0.091 Uiso calc R 1 . .
H H24B 0.645 -0.0248 0.5015 0.091 Uiso calc R 1 . .
H H24C 0.5859 -0.0214 0.5822 0.091 Uiso calc R 1 . .
C C25 0.7790(6) -0.1748(3) 0.6782(4) 0.076(2) Uani d . 1 . .
H H25A 0.6995 -0.176 0.6484 0.114 Uiso calc R 1 . .
H H25B 0.7879 -0.1924 0.7391 0.114 Uiso calc R 1 . .
H H25C 0.8208 -0.2117 0.6483 0.114 Uiso calc R 1 . .
C C26 1.0042(6) -0.1318(4) 0.7865(4) 0.078(2) Uani d . 1 . .
H H26A 1.0682 -0.1451 0.7616 0.117 Uiso calc R 1 . .
H H26B 0.9591 -0.1809 0.7876 0.117 Uiso calc R 1 . .
H H26C 1.0314 -0.1113 0.8463 0.117 Uiso calc R 1 . .
C C27 1.0888(5) 0.0364(5) 0.7901(4) 0.0730(18) Uani d . 1 . .
H H27A 1.1433 -0.0051 0.7828 0.109 Uiso calc R 1 . .
H H27B 1.0837 0.038 0.8515 0.109 Uiso calc R 1 . .
H H27C 1.1128 0.0899 0.7733 0.109 Uiso calc R 1 . .
C C28 0.9492(6) 0.1650(4) 0.6799(4) 0.0728(19) Uani d . 1 . .
H H28A 1.0236 0.1655 0.6671 0.109 Uiso calc R 1 . .
H H28B 0.9536 0.189 0.7378 0.109 Uiso calc R 1 . .
H H28C 0.8973 0.1969 0.6354 0.109 Uiso calc R 1 . .
I I1 0.87935(3) 0.06968(3) 0.43456(2) 0.05850(16) Uani d . 1 . .
C C29 0.2774(6) 0.4708(4) 0.3696(4) 0.0684(17) Uani d . 1 . .
H H29 0.2996 0.4802 0.313 0.082 Uiso calc R 1 . .
Cl Cl1 0.14519(19) 0.41957(14) 0.34585(16) 0.1030(7) Uani d . 1 . .
Cl Cl2 0.3802(2) 0.40834(19) 0.43583(18) 0.1351(10) Uani d . 1 . .
Cl Cl3 0.2678(3) 0.56550(15) 0.4179(2) 0.1352(10) Uani d . 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 . . 122.3(4) ?
C6 C1 I1 . . 119.4(3) ?
C2 C1 I1 . . 118.3(3) ?
C3 C2 C1 . . 117.5(4) ?
C3 C2 C7 . . 119.3(4) ?
C1 C2 C7 . . 123.2(4) ?
C4 C3 C2 . . 121.5(5) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C3 C4 C5 . . 119.8(5) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C4 C5 C6 . . 121.2(5) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C5 C6 C1 . . 117.7(4) ?
C5 C6 C18 . . 120.8(4) ?
C1 C6 C18 . . 121.5(4) ?
C12 C7 C8 . . 121.3(4) ?
C12 C7 C2 . . 120.2(4) ?
C8 C7 C2 . . 118.5(4) ?
C7 C8 C9 . . 118.3(5) ?
C7 C8 C13 . . 120.3(5) ?
C9 C8 C13 . . 121.3(5) ?
C10 C9 C8 . . 120.8(5) ?
C10 C9 C14 . . 120.8(5) ?
C8 C9 C14 . . 118.4(5) ?
C9 C10 C11 . . 120.3(5) ?
C9 C10 C15 . . 120.2(5) ?
C11 C10 C15 . . 119.6(5) ?
C10 C11 C12 . . 120.0(5) ?
C10 C11 C16 . . 120.3(5) ?
C12 C11 C16 . . 119.7(5) ?
C7 C12 C11 . . 119.2(5) ?
C7 C12 C17 . . 119.8(5) ?
C11 C12 C17 . . 121.0(5) ?
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 ?
C9 C14 H14A . . 109.5 ?
C9 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C9 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C10 C15 H15A . . 109.5 ?
C10 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C10 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 120.6(4) ?
C23 C18 C6 . . 119.9(4) ?
C19 C18 C6 . . 119.5(4) ?
C20 C19 C18 . . 119.7(5) ?
C20 C19 C24 . . 121.9(5) ?
C18 C19 C24 . . 118.5(4) ?
C19 C20 C21 . . 119.0(5) ?
C19 C20 C25 . . 120.5(5) ?
C21 C20 C25 . . 120.4(5) ?
C22 C21 C20 . . 121.0(5) ?
C22 C21 C26 . . 119.6(5) ?
C20 C21 C26 . . 119.4(5) ?
C21 C22 C23 . . 120.0(5) ?
C21 C22 C27 . . 119.5(5) ?
C23 C22 C27 . . 120.5(5) ?
C22 C23 C18 . . 119.7(5) ?
C22 C23 C28 . . 120.9(5) ?
C18 C23 C28 . . 119.5(5) ?
C19 C24 H24A . . 109.5 ?
C19 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C19 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
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 ?
C21 C26 H26A . . 109.5 ?
C21 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C21 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C23 C28 H28A . . 109.5 ?
C23 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C23 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Cl3 C29 Cl2 . . 111.9(4) ?
Cl3 C29 Cl1 . . 111.1(4) ?
Cl2 C29 Cl1 . . 110.0(4) ?
Cl3 C29 H29 . . 107.9 ?
Cl2 C29 H29 . . 107.9 ?
Cl1 C29 H29 . . 107.9 ?
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 C6 . 1.392(6) ?
C1 C2 . 1.400(6) ?
C1 I1 . 2.099(4) ?
C2 C3 . 1.381(6) ?
C2 C7 . 1.501(6) ?
C3 C4 . 1.377(7) ?
C3 H3 . 0.93 ?
C4 C5 . 1.379(7) ?
C4 H4 . 0.93 ?
C5 C6 . 1.386(7) ?
C5 H5 . 0.93 ?
C6 C18 . 1.492(6) ?
C7 C12 . 1.394(7) ?
C7 C8 . 1.398(7) ?
C8 C9 . 1.403(7) ?
C8 C13 . 1.507(7) ?
C9 C10 . 1.386(7) ?
C9 C14 . 1.516(8) ?
C10 C11 . 1.389(7) ?
C10 C15 . 1.521(7) ?
C11 C12 . 1.401(7) ?
C11 C16 . 1.512(8) ?
C12 C17 . 1.520(7) ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 C23 . 1.398(7) ?
C18 C19 . 1.406(7) ?
C19 C20 . 1.400(7) ?
C19 C24 . 1.503(7) ?
C20 C21 . 1.408(8) ?
C20 C25 . 1.507(7) ?
C21 C22 . 1.389(7) ?
C21 C26 . 1.514(7) ?
C22 C23 . 1.393(7) ?
C22 C27 . 1.518(8) ?
C23 C28 . 1.513(7) ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 Cl3 . 1.708(7) ?
C29 Cl2 . 1.729(7) ?
C29 Cl1 . 1.753(7) ?
C29 H29 . 0.98 ?
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
C26 H26A Cg2 3_756 0.96 3.861(8) 2.97 155
C28 H28A Cg2 4_666 0.96 3.532(7) 2.87 127
C29 H29 Cg3 4_665 0.98 3.422(6) 2.44 177
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.3(7) ?
I1 C1 C2 C3 . . . . -179.4(4) ?
C6 C1 C2 C7 . . . . -177.9(4) ?
I1 C1 C2 C7 . . . . 2.5(6) ?
C1 C2 C3 C4 . . . . 0.5(8) ?
C7 C2 C3 C4 . . . . 178.8(5) ?
C2 C3 C4 C5 . . . . -1.3(9) ?
C3 C4 C5 C6 . . . . 1.3(9) ?
C4 C5 C6 C1 . . . . -0.5(8) ?
C4 C5 C6 C18 . . . . -178.3(5) ?
C2 C1 C6 C5 . . . . -0.3(7) ?
I1 C1 C6 C5 . . . . 179.3(4) ?
C2 C1 C6 C18 . . . . 177.5(4) ?
I1 C1 C6 C18 . . . . -2.8(6) ?
C3 C2 C7 C12 . . . . 89.3(6) ?
C1 C2 C7 C12 . . . . -92.5(6) ?
C3 C2 C7 C8 . . . . -90.5(6) ?
C1 C2 C7 C8 . . . . 87.7(6) ?
C12 C7 C8 C9 . . . . -1.7(7) ?
C2 C7 C8 C9 . . . . 178.1(4) ?
C12 C7 C8 C13 . . . . -179.9(5) ?
C2 C7 C8 C13 . . . . -0.2(7) ?
C7 C8 C9 C10 . . . . -1.4(7) ?
C13 C8 C9 C10 . . . . 176.8(5) ?
C7 C8 C9 C14 . . . . -180.0(5) ?
C13 C8 C9 C14 . . . . -1.8(8) ?
C8 C9 C10 C11 . . . . 2.7(8) ?
C14 C9 C10 C11 . . . . -178.7(5) ?
C8 C9 C10 C15 . . . . -175.7(5) ?
C14 C9 C10 C15 . . . . 2.8(8) ?
C9 C10 C11 C12 . . . . -1.0(8) ?
C15 C10 C11 C12 . . . . 177.5(5) ?
C9 C10 C11 C16 . . . . 178.8(5) ?
C15 C10 C11 C16 . . . . -2.7(8) ?
C8 C7 C12 C11 . . . . 3.4(7) ?
C2 C7 C12 C11 . . . . -176.4(4) ?
C8 C7 C12 C17 . . . . -176.9(5) ?
C2 C7 C12 C17 . . . . 3.3(7) ?
C10 C11 C12 C7 . . . . -2.0(7) ?
C16 C11 C12 C7 . . . . 178.1(5) ?
C10 C11 C12 C17 . . . . 178.3(5) ?
C16 C11 C12 C17 . . . . -1.5(8) ?
C5 C6 C18 C23 . . . . -94.7(6) ?
C1 C6 C18 C23 . . . . 87.5(6) ?
C5 C6 C18 C19 . . . . 85.6(6) ?
C1 C6 C18 C19 . . . . -92.2(6) ?
C23 C18 C19 C20 . . . . -1.4(7) ?
C6 C18 C19 C20 . . . . 178.3(4) ?
C23 C18 C19 C24 . . . . -179.5(5) ?
C6 C18 C19 C24 . . . . 0.2(7) ?
C18 C19 C20 C21 . . . . -0.8(7) ?
C24 C19 C20 C21 . . . . 177.2(5) ?
C18 C19 C20 C25 . . . . 178.3(5) ?
C24 C19 C20 C25 . . . . -3.7(8) ?
C19 C20 C21 C22 . . . . 1.5(7) ?
C25 C20 C21 C22 . . . . -177.6(5) ?
C19 C20 C21 C26 . . . . -178.1(5) ?
C25 C20 C21 C26 . . . . 2.8(8) ?
C20 C21 C22 C23 . . . . 0.1(7) ?
C26 C21 C22 C23 . . . . 179.7(5) ?
C20 C21 C22 C27 . . . . 179.8(5) ?
C26 C21 C22 C27 . . . . -0.6(8) ?
C21 C22 C23 C18 . . . . -2.3(7) ?
C27 C22 C23 C18 . . . . 178.0(5) ?
C21 C22 C23 C28 . . . . 179.5(5) ?
C27 C22 C23 C28 . . . . -0.2(8) ?
C19 C18 C23 C22 . . . . 3.0(7) ?
C6 C18 C23 C22 . . . . -176.7(4) ?
C19 C18 C23 C28 . . . . -178.7(5) ?
C6 C18 C23 C28 . . . . 1.5(7) ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 ChemSpider 30656435
