#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/71/4507154.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_4507154
loop_
_publ_author_name
'Wang, Shitao'
'Ren, Shendong'
'Xiong, Yu'
'Wang, Mao'
'Gao, Xike'
'Li, Hongxiang'
_publ_section_title
;
 Benzo[1,2-b:4,5-b′]dithiophene-Based Cruciforms: Syntheses,
 Crystal Structures, and Charge Transport Properties
;
_journal_issue                   3
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_page_first              663
_journal_paper_doi               10.1021/am302117k
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C54 H46 S2'
_chemical_formula_weight         759.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.273(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.400(2)
_cell_length_b                   5.0590(6)
_cell_length_c                   22.602(3)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.458
_cell_measurement_theta_min      4.647
_cell_volume                     2167.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12339
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38857
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.3169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                2459
_reflns_number_total             4256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am302117k_si_004.cif
_cod_data_source_block           cd212239
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4507154
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37874(7) 0.6738(3) 0.42261(6) 0.0500(4) Uani 0.70 1 d PU A 1
C10 C 0.5084(4) 0.606(2) 0.4131(5) 0.044(2) Uani 0.70 1 d PU A 1
H10 H 0.5477 0.5420 0.4002 0.053 Uiso 0.70 1 calc PR A 1
S1' S 0.5329(3) 0.5876(13) 0.4082(3) 0.0427(10) Uani 0.30 1 d PU A 2
C10' C 0.4151(7) 0.656(4) 0.4251(8) 0.116(8) Uani 0.30 1 d PDU A 2
H10' H 0.3677 0.6219 0.4235 0.139 Uiso 0.30 1 calc PR A 2
C1 C 0.42094(18) -0.1429(6) 0.22882(14) 0.0625(9) Uani 1 1 d . . .
H1 H 0.4658 -0.0712 0.2328 0.075 Uiso 1 1 calc R . .
C2 C 0.3993(2) -0.3400(7) 0.18733(15) 0.0738(10) Uani 1 1 d . . .
H2 H 0.4297 -0.4009 0.1636 0.089 Uiso 1 1 calc R . .
C3 C 0.3344(2) -0.4461(8) 0.18077(15) 0.0814(12) Uani 1 1 d . . .
H3 H 0.3200 -0.5793 0.1525 0.098 Uiso 1 1 calc R . .
C4 C 0.2896(2) -0.3577(8) 0.21579(17) 0.0836(12) Uani 1 1 d . . .
H4 H 0.2450 -0.4325 0.2114 0.100 Uiso 1 1 calc R . .
C5 C 0.31023(18) -0.1571(7) 0.25785(15) 0.0685(9) Uani 1 1 d . . .
H5 H 0.2794 -0.0959 0.2811 0.082 Uiso 1 1 calc R . .
C6 C 0.37680(16) -0.0495(6) 0.26482(12) 0.0500(7) Uani 1 1 d . . .
C7 C 0.39966(15) 0.1509(6) 0.30903(13) 0.0522(8) Uani 1 1 d . . .
C8 C 0.41855(16) 0.3174(6) 0.34643(13) 0.0531(8) Uani 1 1 d . A .
C9 C 0.44194(18) 0.5150(6) 0.39074(13) 0.0467(8) Uani 1 1 d D . .
C11 C 0.51303(15) 0.8125(5) 0.45894(11) 0.0453(7) Uani 1 1 d . . .
C12 C 0.44391(15) 0.8605(6) 0.46638(12) 0.0445(7) Uani 1 1 d . . .
C13 C 0.57055(15) 0.9522(6) 0.49261(12) 0.0480(7) Uani 1 1 d . . .
C14 C 0.64046(17) 0.8997(6) 0.48532(13) 0.0566(8) Uani 1 1 d . . .
C15 C 0.69808(17) 0.8422(7) 0.47814(14) 0.0617(9) Uani 1 1 d . A .
C16 C 0.76472(16) 0.7741(7) 0.46531(14) 0.0591(9) Uani 1 1 d . . .
C17 C 0.82487(18) 0.9126(9) 0.48876(18) 0.0865(12) Uani 1 1 d . A .
H17 H 0.8233 1.0518 0.5153 0.104 Uiso 1 1 calc R . .
C18 C 0.8878(2) 0.8476(10) 0.4734(2) 0.1018(14) Uani 1 1 d . . .
H18 H 0.9282 0.9432 0.4901 0.122 Uiso 1 1 calc R A .
C19 C 0.8924(2) 0.6457(10) 0.43394(19) 0.0901(13) Uani 1 1 d D A .
C20 C 0.8325(2) 0.5088(9) 0.4117(2) 0.1001(14) Uani 1 1 d . . .
H20 H 0.8343 0.3700 0.3851 0.120 Uiso 1 1 calc R A .
C21 C 0.76961(19) 0.5660(8) 0.42675(19) 0.0878(12) Uani 1 1 d . A .
H21 H 0.7299 0.4647 0.4110 0.105 Uiso 1 1 calc R . .
C22 C 0.9582(11) 0.547(6) 0.4130(12) 0.125(9) Uani 0.50 1 d PDU A 1
H22A H 0.9977 0.5396 0.4474 0.151 Uiso 0.50 1 calc PR A 1
H22B H 0.9497 0.3697 0.3967 0.151 Uiso 0.50 1 calc PR A 1
C23 C 0.9761(11) 0.728(6) 0.3651(11) 0.147(9) Uani 0.50 1 d PDU A 1
H23A H 0.9687 0.9076 0.3772 0.177 Uiso 0.50 1 calc PR A 1
H23B H 0.9417 0.6947 0.3279 0.177 Uiso 0.50 1 calc PR A 1
C24 C 1.0508(13) 0.718(3) 0.3490(11) 0.164(6) Uani 0.50 1 d PDU A 1
H24A H 1.0496 0.8158 0.3119 0.197 Uiso 0.50 1 calc PR A 1
H24B H 1.0849 0.8025 0.3811 0.197 Uiso 0.50 1 calc PR A 1
C25 C 1.0728(13) 0.446(4) 0.3414(13) 0.189(8) Uani 0.50 1 d PDU A 1
H25A H 1.0336 0.3508 0.3166 0.227 Uiso 0.50 1 calc PR A 1
H25B H 1.0838 0.3609 0.3808 0.227 Uiso 0.50 1 calc PR A 1
C26 C 1.1371(8) 0.424(6) 0.3121(9) 0.164(7) Uani 0.50 1 d PDU A 1
H26A H 1.1352 0.2576 0.2907 0.196 Uiso 0.50 1 calc PR A 1
H26B H 1.1353 0.5656 0.2828 0.196 Uiso 0.50 1 calc PR A 1
C27 C 1.2050(9) 0.441(6) 0.3576(8) 0.138(7) Uani 0.50 1 d PDU A 1
H27A H 1.2113 0.6176 0.3734 0.207 Uiso 0.50 1 calc PR A 1
H27B H 1.2433 0.3968 0.3387 0.207 Uiso 0.50 1 calc PR A 1
H27C H 1.2040 0.3195 0.3900 0.207 Uiso 0.50 1 calc PR A 1
C22' C 0.9655(10) 0.604(6) 0.4189(10) 0.122(9) Uani 0.50 1 d PDU A 2
H22C H 0.9989 0.7302 0.4409 0.146 Uiso 0.50 1 calc PR A 2
H22D H 0.9825 0.4270 0.4307 0.146 Uiso 0.50 1 calc PR A 2
C23' C 0.9581(10) 0.641(5) 0.3514(9) 0.132(7) Uani 0.50 1 d PDU A 2
H23C H 0.9480 0.8258 0.3420 0.158 Uiso 0.50 1 calc PR A 2
H23D H 0.9175 0.5398 0.3307 0.158 Uiso 0.50 1 calc PR A 2
C24' C 1.0224(6) 0.560(5) 0.3248(7) 0.150(5) Uani 0.50 1 d PDU A 2
H24C H 1.0163 0.3763 0.3123 0.180 Uiso 0.50 1 calc PR A 2
H24D H 1.0213 0.6641 0.2886 0.180 Uiso 0.50 1 calc PR A 2
C25' C 1.0945(6) 0.588(5) 0.3649(8) 0.153(6) Uani 0.50 1 d PDU A 2
H25C H 1.1000 0.4494 0.3952 0.183 Uiso 0.50 1 calc PR A 2
H25D H 1.0959 0.7553 0.3861 0.183 Uiso 0.50 1 calc PR A 2
C26' C 1.1592(13) 0.578(4) 0.3353(16) 0.175(8) Uani 0.50 1 d PDU A 2
H26C H 1.1445 0.6247 0.2929 0.211 Uiso 0.50 1 calc PR A 2
H26D H 1.1934 0.7079 0.3545 0.211 Uiso 0.50 1 calc PR A 2
C27' C 1.1937(15) 0.313(4) 0.3400(14) 0.197(13) Uani 0.50 1 d PDU A 2
H27D H 1.1968 0.2435 0.3800 0.295 Uiso 0.50 1 calc PR A 2
H27E H 1.2402 0.3294 0.3321 0.295 Uiso 0.50 1 calc PR A 2
H27F H 1.1662 0.1952 0.3109 0.295 Uiso 0.50 1 calc PR A 2
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'
S S 0.1246 0.1234 '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
C12 S1 C9 89.71(16) .
C9 C10 C11 114.6(5) .
C9 C10 H10 122.7 .
C11 C10 H10 122.7 .
C11 S1' C9 86.1(2) .
C9 C10' C12 131.8(11) .
C9 C10' H10' 114.1 .
C12 C10' H10' 114.1 .
C2 C1 C6 120.9(3) .
C2 C1 H1 119.6 .
C6 C1 H1 119.6 .
C3 C2 C1 120.5(4) .
C3 C2 H2 119.8 .
C1 C2 H2 119.8 .
C2 C3 C4 120.0(4) .
C2 C3 H3 120.0 .
C4 C3 H3 120.0 .
C3 C4 C5 120.5(4) .
C3 C4 H4 119.7 .
C5 C4 H4 119.7 .
C6 C5 C4 119.5(3) .
C6 C5 H5 120.2 .
C4 C5 H5 120.2 .
C5 C6 C1 118.6(3) .
C5 C6 C7 120.3(3) .
C1 C6 C7 121.0(3) .
C8 C7 C6 179.4(3) .
C7 C8 C9 179.2(3) .
C10' C9 C10 93.6(9) .
C10' C9 C8 136.9(8) .
C10 C9 C8 129.5(4) .
C10' C9 S1 19.3(7) .
C10 C9 S1 112.6(4) .
C8 C9 S1 117.9(2) .
C10' C9 S1' 105.8(8) .
C10 C9 S1' 12.2(5) .
C8 C9 S1' 117.3(3) .
S1 C9 S1' 124.7(2) .
C13 C11 C12 121.2(2) .
C13 C11 C10 131.9(4) .
C12 C11 C10 106.9(4) .
C13 C11 S1' 115.6(3) .
C12 C11 S1' 123.3(3) .
C10 C11 S1' 16.4(4) .
C13 C12 C11 121.8(3) 3_676
C13 C12 C10' 145.3(6) 3_676
C11 C12 C10' 92.7(6) .
C13 C12 S1 122.0(2) 3_676
C11 C12 S1 116.2(2) .
C10' C12 S1 23.6(5) .
C12 C13 C11 117.0(2) 3_676
C12 C13 C14 122.3(3) 3_676
C11 C13 C14 120.7(3) .
C15 C14 C13 176.5(4) .
C14 C15 C16 176.1(3) .
C17 C16 C21 117.9(3) .
C17 C16 C15 122.2(3) .
C21 C16 C15 119.9(3) .
C16 C17 C18 120.5(4) .
C16 C17 H17 119.7 .
C18 C17 H17 119.7 .
C19 C18 C17 121.7(4) .
C19 C18 H18 119.2 .
C17 C18 H18 119.2 .
C20 C19 C18 116.9(4) .
C20 C19 C22 115.0(13) .
C18 C19 C22 128.0(13) .
C20 C19 C22' 127.2(12) .
C18 C19 C22' 115.8(12) .
C22 C19 C22' 13(2) .
C19 C20 C21 122.7(4) .
C19 C20 H20 118.6 .
C21 C20 H20 118.6 .
C20 C21 C16 120.2(4) .
C20 C21 H21 119.9 .
C16 C21 H21 119.9 .
C23 C22 C19 110.9(17) .
C23 C22 H22A 109.5 .
C19 C22 H22A 109.5 .
C23 C22 H22B 109.5 .
C19 C22 H22B 109.5 .
H22A C22 H22B 108.0 .
C22 C23 C24 120.8(18) .
C22 C23 H23A 107.1 .
C24 C23 H23A 107.1 .
C22 C23 H23B 107.1 .
C24 C23 H23B 107.1 .
H23A C23 H23B 106.8 .
C25 C24 C23 111(2) .
C25 C24 H24A 109.4 .
C23 C24 H24A 109.4 .
C25 C24 H24B 109.4 .
C23 C24 H24B 109.4 .
H24A C24 H24B 108.0 .
C24 C25 C26 114(2) .
C24 C25 H25A 108.8 .
C26 C25 H25A 108.8 .
C24 C25 H25B 108.8 .
C26 C25 H25B 108.8 .
H25A C25 H25B 107.7 .
C27 C26 C25 112.2(18) .
C27 C26 H26A 109.2 .
C25 C26 H26A 109.2 .
C27 C26 H26B 109.2 .
C25 C26 H26B 109.2 .
H26A C26 H26B 107.9 .
C23' C22' C19 108.1(14) .
C23' C22' H22C 110.1 .
C19 C22' H22C 110.1 .
C23' C22' H22D 110.1 .
C19 C22' H22D 110.1 .
H22C C22' H22D 108.4 .
C22' C23' C24' 116.5(14) .
C22' C23' H23C 108.2 .
C24' C23' H23C 108.2 .
C22' C23' H23D 108.2 .
C24' C23' H23D 108.2 .
H23C C23' H23D 107.3 .
C25' C24' C23' 117.6(16) .
C25' C24' H24C 107.9 .
C23' C24' H24C 107.9 .
C25' C24' H24D 107.9 .
C23' C24' H24D 107.9 .
H24C C24' H24D 107.2 .
C24' C25' C26' 118.2(19) .
C24' C25' H25C 107.8 .
C26' C25' H25C 107.8 .
C24' C25' H25D 107.8 .
C26' C25' H25D 107.8 .
H25C C25' H25D 107.1 .
C27' C26' C25' 113.1(19) .
C27' C26' H26C 109.0 .
C25' C26' H26C 109.0 .
C27' C26' H26D 108.9 .
C25' C26' H26D 108.9 .
H26C C26' H26D 107.8 .
C26' C27' H27D 109.5 .
C26' C27' H27E 109.5 .
H27D C27' H27E 109.5 .
C26' C27' H27F 109.5 .
H27D C27' H27F 109.5 .
H27E C27' H27F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C12 1.714(3) .
S1 C9 1.744(3) .
C10 C9 1.361(10) .
C10 C11 1.460(10) .
C10 H10 0.9300 .
S1' C11 1.717(6) .
S1' C9 1.762(6) .
C10' C9 1.247(16) .
C10' C12 1.424(18) .
C10' H10' 0.9300 .
C1 C2 1.372(4) .
C1 C6 1.384(4) .
C1 H1 0.9300 .
C2 C3 1.348(5) .
C2 H2 0.9300 .
C3 C4 1.369(5) .
C3 H3 0.9300 .
C4 C5 1.390(5) .
C4 H4 0.9300 .
C5 C6 1.379(4) .
C5 H5 0.9300 .
C6 C7 1.426(4) .
C7 C8 1.194(4) .
C8 C9 1.420(4) .
C11 C13 1.401(4) .
C11 C12 1.407(4) .
C12 C13 1.395(4) 3_676
C13 C12 1.395(4) 3_676
C13 C14 1.425(4) .
C14 C15 1.199(4) .
C15 C16 1.426(4) .
C16 C17 1.368(5) .
C16 C21 1.383(5) .
C17 C18 1.378(5) .
C17 H17 0.9300 .
C18 C19 1.371(6) .
C18 H18 0.9300 .
C19 C20 1.354(6) .
C19 C22 1.536(15) .
C19 C22' 1.541(13) .
C20 C21 1.365(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.514(18) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.566(16) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.463(16) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.537(16) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.490(16) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C22' C23' 1.516(17) .
C22' H22C 0.9700 .
C22' H22D 0.9700 .
C23' C24' 1.550(15) .
C23' H23C 0.9700 .
C23' H23D 0.9700 .
C24' C25' 1.504(15) .
C24' H24C 0.9700 .
C24' H24D 0.9700 .
C25' C26' 1.544(15) .
C25' H25C 0.9700 .
C25' H25D 0.9700 .
C26' C27' 1.490(17) .
C26' H26C 0.9700 .
C26' H26D 0.9700 .
C27' H27D 0.9600 .
C27' H27E 0.9600 .
C27' H27F 0.9600 .
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_4
C6 C1 C2 C3 0.2(5) . .
C1 C2 C3 C4 -0.2(6) . .
C2 C3 C4 C5 0.6(6) . .
C3 C4 C5 C6 -0.9(6) . .
C4 C5 C6 C1 0.9(5) . .
C4 C5 C6 C7 -178.1(3) . .
C2 C1 C6 C5 -0.5(5) . .
C2 C1 C6 C7 178.5(3) . .
C5 C6 C7 C8 45(36) . .
C1 C6 C7 C8 -134(36) . .
C6 C7 C8 C9 127(34) . .
C12 C10' C9 C10 7.0(18) . .
C12 C10' C9 C8 -176.5(9) . .
C12 C10' C9 S1 -163(4) . .
C12 C10' C9 S1' 7(2) . .
C11 C10 C9 C10' -2.9(11) . .
C11 C10 C9 C8 -179.8(4) . .
C11 C10 C9 S1 0.7(9) . .
C11 C10 C9 S1' 176(4) . .
C7 C8 C9 C10' 178(100) . .
C7 C8 C9 C10 -7(26) . .
C7 C8 C9 S1 173(100) . .
C7 C8 C9 S1' -6(25) . .
C12 S1 C9 C10' 11(3) . .
C12 S1 C9 C10 -0.4(5) . .
C12 S1 C9 C8 -180.0(2) . .
C12 S1 C9 S1' -1.6(4) . .
C11 S1' C9 C10' -2.0(9) . .
C11 S1' C9 C10 -3(3) . .
C11 S1' C9 C8 -179.5(3) . .
C11 S1' C9 S1 2.2(4) . .
C9 C10 C11 C13 179.3(4) . .
C9 C10 C11 C12 -0.6(9) . .
C9 C10 C11 S1' -177(3) . .
C9 S1' C11 C13 179.0(2) . .
C9 S1' C11 C12 -2.1(5) . .
C9 S1' C11 C10 2(2) . .
C13 C11 C12 C13 -0.1(5) . 3_676
C10 C11 C12 C13 179.8(5) . 3_676
S1' C11 C12 C13 -179.0(4) . 3_676
C13 C11 C12 C10' -176.5(8) . .
C10 C11 C12 C10' 3.3(9) . .
S1' C11 C12 C10' 4.6(8) . .
C13 C11 C12 S1 -179.6(2) . .
C10 C11 C12 S1 0.3(5) . .
S1' C11 C12 S1 1.5(4) . .
C9 C10' C12 C13 177.8(8) . 3_676
C9 C10' C12 C11 -7.5(18) . .
C9 C10' C12 S1 166(3) . .
C9 S1 C12 C13 -179.5(2) . 3_676
C9 S1 C12 C11 0.0(2) . .
C9 S1 C12 C10' -7.6(19) . .
C12 C11 C13 C12 0.1(4) . 3_676
C10 C11 C13 C12 -179.8(6) . 3_676
S1' C11 C13 C12 179.0(3) . 3_676
C12 C11 C13 C14 179.2(3) . .
C10 C11 C13 C14 -0.7(7) . .
S1' C11 C13 C14 -1.9(4) . .
C12 C13 C14 C15 154(5) 3_676 .
C11 C13 C14 C15 -25(5) . .
C13 C14 C15 C16 71(8) . .
C14 C15 C16 C17 127(5) . .
C14 C15 C16 C21 -51(6) . .
C21 C16 C17 C18 1.0(6) . .
C15 C16 C17 C18 -177.3(4) . .
C16 C17 C18 C19 0.7(7) . .
C17 C18 C19 C20 -1.4(7) . .
C17 C18 C19 C22 -179.1(13) . .
C17 C18 C19 C22' 177.5(11) . .
C18 C19 C20 C21 0.4(7) . .
C22 C19 C20 C21 178.5(11) . .
C22' C19 C20 C21 -178.3(12) . .
C19 C20 C21 C16 1.2(7) . .
C17 C16 C21 C20 -1.9(6) . .
C15 C16 C21 C20 176.5(4) . .
C20 C19 C22 C23 104(2) . .
C18 C19 C22 C23 -78(2) . .
C22' C19 C22 C23 -64(8) . .
C19 C22 C23 C24 163(2) . .
C22 C23 C24 C25 46(4) . .
C23 C24 C25 C26 167.2(15) . .
C24 C25 C26 C27 87(4) . .
C20 C19 C22' C23' 59(2) . .
C18 C19 C22' C23' -119.6(19) . .
C22 C19 C22' C23' 73(8) . .
C19 C22' C23' C24' -170(2) . .
C22' C23' C24' C25' -31(4) . .
C23' C24' C25' C26' -164.7(17) . .
C24' C25' C26' C27' -98(4) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102440067
