#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/67/7236711.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_7236711
loop_
_publ_author_name
'Yoo, Dongho'
'Hasegawa, Tsukasa'
'Ashizawa, Minoru'
'Kawamoto, Tadashi'
'Masunaga, Hiroyasu'
'Hikima, Takaaki'
'Matsumoto, Hidetoshi'
'Mori, Takehiko'
_publ_section_title
;
   N-Unsubstituted thienoisoindigos: preparation, molecular packing
 and ambipolar organic field-effect transistors
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2509
_journal_paper_doi               10.1039/C7TC00327G
_journal_volume                  5
_journal_year                    2017
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C36 H38 N2 O2 S2'
_chemical_formula_sum            'C36 H38 N2 O2 S2'
_chemical_formula_weight         594.83
_chemical_name_common            'N-hexyl dph-TIIG'
_chemical_name_systematic        'N,N-Dihexyl diphenylthienoisoindigo'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.0088(17)
_cell_angle_beta                 92.7147(16)
_cell_angle_gamma                101.1171(16)
_cell_formula_units_Z            1
_cell_length_a                   4.99713(13)
_cell_length_b                   10.7672(3)
_cell_length_c                   14.6977(4)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    171
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      3.09
_cell_volume                     755.83(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      171
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8658
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316.00
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                1775
_reflns_number_total             2694
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7tc00327g2.cif
_cod_data_source_block           N-hexyldph-TIIG
_cod_database_code               7236711
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.33251(18) 0.26423(9) 0.44926(7) 0.0397(4) Uani 1.0 2 d .
O1 O 0.0014(5) 0.6804(3) 0.40082(18) 0.0474(8) Uani 1.0 2 d .
N1 N 0.2783(6) 0.5451(3) 0.3320(3) 0.0409(8) Uani 1.0 2 d .
C1 C 0.1075(8) 0.5867(4) 0.3975(3) 0.0386(9) Uani 1.0 2 d .
C2 C 0.0774(7) 0.4931(4) 0.4633(3) 0.0367(9) Uani 1.0 2 d .
C3 C 0.2389(7) 0.4004(4) 0.4275(3) 0.0355(9) Uani 1.0 2 d .
C4 C 0.3552(7) 0.4341(4) 0.3499(3) 0.0343(9) Uani 1.0 2 d .
C5 C 0.5195(8) 0.3504(4) 0.3065(3) 0.0407(10) Uani 1.0 2 d .
C6 C 0.5237(7) 0.2511(4) 0.3538(3) 0.0393(10) Uani 1.0 2 d .
C7 C 0.6666(7) 0.1434(4) 0.3302(3) 0.0372(9) Uani 1.0 2 d .
C8 C 0.6534(9) 0.0503(4) 0.3862(4) 0.0533(12) Uani 1.0 2 d .
C9 C 0.7914(9) -0.0510(4) 0.3657(4) 0.0570(13) Uani 1.0 2 d .
C10 C 0.9421(8) -0.0620(4) 0.2904(3) 0.0511(11) Uani 1.0 2 d .
C11 C 0.9561(9) 0.0270(4) 0.2336(3) 0.0500(11) Uani 1.0 2 d .
C12 C 0.8198(8) 0.1286(4) 0.2540(3) 0.0445(10) Uani 1.0 2 d .
C13 C 0.3744(8) 0.6138(4) 0.2607(3) 0.0455(10) Uani 1.0 2 d .
C14 C 0.2216(10) 0.5501(5) 0.1652(3) 0.0652(14) Uani 1.0 2 d .
C15 C 0.3349(11) 0.6114(6) 0.0861(4) 0.0764(16) Uani 1.0 2 d .
C16 C 0.2780(12) 0.7426(6) 0.0887(4) 0.0871(18) Uani 1.0 2 d .
C17 C 0.3231(15) 0.7916(8) -0.0022(5) 0.109(3) Uani 1.0 2 d .
C18 C 0.5966(15) 0.8138(8) -0.0259(5) 0.125(3) Uani 1.0 2 d .
H5 H 0.6134 0.3603 0.2529 0.0489 Uiso 1.0 2 calc R
H8 H 0.5484 0.0572 0.4385 0.0639 Uiso 1.0 2 calc R
H9 H 0.7811 -0.1124 0.4040 0.0684 Uiso 1.0 2 calc R
H10 H 1.0378 -0.1308 0.2768 0.0613 Uiso 1.0 2 calc R
H11 H 1.0591 0.0181 0.1807 0.0600 Uiso 1.0 2 calc R
H12 H 0.8317 0.1893 0.2150 0.0534 Uiso 1.0 2 calc R
H13A H 0.5725 0.6159 0.2569 0.0546 Uiso 1.0 2 calc R
H13B H 0.3500 0.7045 0.2788 0.0546 Uiso 1.0 2 calc R
H14A H 0.0265 0.5556 0.1680 0.0782 Uiso 1.0 2 calc R
H14B H 0.2301 0.4570 0.1506 0.0782 Uiso 1.0 2 calc R
H15A H 0.5356 0.6177 0.0893 0.0916 Uiso 1.0 2 calc R
H15B H 0.2549 0.5534 0.0256 0.0916 Uiso 1.0 2 calc R
H16A H 0.3969 0.8052 0.1407 0.1045 Uiso 1.0 2 calc R
H16B H 0.0856 0.7413 0.1026 0.1045 Uiso 1.0 2 calc R
H17A H 0.2088 0.7273 -0.0544 0.1310 Uiso 1.0 2 calc R
H17B H 0.2570 0.8737 0.0038 0.1310 Uiso 1.0 2 calc R
H18A H 0.6042 0.8447 -0.0841 0.1501 Uiso 1.0 2 calc R
H18B H 0.6632 0.7326 -0.0344 0.1501 Uiso 1.0 2 calc R
H18C H 0.7118 0.8793 0.0243 0.1501 Uiso 1.0 2 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 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 S1 C6 91.6(2) yes . .
C1 N1 C4 109.1(4) yes . .
C1 N1 C13 124.1(4) yes . .
C4 N1 C13 126.6(4) yes . .
O1 C1 N1 125.7(4) yes . .
O1 C1 C2 127.4(4) yes . .
N1 C1 C2 107.0(4) yes . .
C1 C2 C2 122.2(4) yes . 2_566
C1 C2 C3 104.6(4) yes . .
C2 C2 C3 133.2(4) yes 2_566 .
S1 C3 C2 140.7(4) yes . .
S1 C3 C4 111.0(3) yes . .
C2 C3 C4 108.3(4) yes . .
N1 C4 C3 111.0(4) yes . .
N1 C4 C5 134.2(4) yes . .
C3 C4 C5 114.7(4) yes . .
C4 C5 C6 110.0(4) yes . .
S1 C6 C5 112.6(3) yes . .
S1 C6 C7 120.3(3) yes . .
C5 C6 C7 127.1(4) yes . .
C6 C7 C8 120.4(4) yes . .
C6 C7 C12 122.2(4) yes . .
C8 C7 C12 117.4(4) yes . .
C7 C8 C9 121.1(5) yes . .
C8 C9 C10 119.9(5) yes . .
C9 C10 C11 120.4(5) yes . .
C10 C11 C12 120.0(4) yes . .
C7 C12 C11 121.2(5) yes . .
N1 C13 C14 112.0(4) yes . .
C13 C14 C15 113.8(4) yes . .
C14 C15 C16 114.1(5) yes . .
C15 C16 C17 114.9(5) yes . .
C16 C17 C18 115.6(7) yes . .
C4 C5 H5 125.010 no . .
C6 C5 H5 125.013 no . .
C7 C8 H8 119.459 no . .
C9 C8 H8 119.458 no . .
C8 C9 H9 120.065 no . .
C10 C9 H9 120.060 no . .
C9 C10 H10 119.826 no . .
C11 C10 H10 119.814 no . .
C10 C11 H11 119.998 no . .
C12 C11 H11 120.000 no . .
C7 C12 H12 119.383 no . .
C11 C12 H12 119.379 no . .
N1 C13 H13A 109.199 no . .
N1 C13 H13B 109.206 no . .
C14 C13 H13A 109.201 no . .
C14 C13 H13B 109.198 no . .
H13A C13 H13B 107.897 no . .
C13 C14 H14A 108.800 no . .
C13 C14 H14B 108.797 no . .
C15 C14 H14A 108.797 no . .
C15 C14 H14B 108.799 no . .
H14A C14 H14B 107.675 no . .
C14 C15 H15A 108.733 no . .
C14 C15 H15B 108.741 no . .
C16 C15 H15A 108.738 no . .
C16 C15 H15B 108.741 no . .
H15A C15 H15B 107.649 no . .
C15 C16 H16A 108.549 no . .
C15 C16 H16B 108.545 no . .
C17 C16 H16A 108.546 no . .
C17 C16 H16B 108.540 no . .
H16A C16 H16B 107.536 no . .
C16 C17 H17A 108.380 no . .
C16 C17 H17B 108.376 no . .
C18 C17 H17A 108.388 no . .
C18 C17 H17B 108.381 no . .
H17A C17 H17B 107.453 no . .
C17 C18 H18A 109.470 no . .
C17 C18 H18B 109.467 no . .
C17 C18 H18C 109.474 no . .
H18A C18 H18B 109.469 no . .
H18A C18 H18C 109.477 no . .
H18B C18 H18C 109.471 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S1 C3 1.708(5) yes .
S1 C6 1.732(4) yes .
O1 C1 1.221(6) yes .
N1 C1 1.379(5) yes .
N1 C4 1.394(6) yes .
N1 C13 1.451(6) yes .
C1 C2 1.527(6) yes .
C2 C2 1.357(6) yes 2_566
C2 C3 1.435(6) yes .
C3 C4 1.386(6) yes .
C4 C5 1.410(6) yes .
C5 C6 1.394(6) yes .
C6 C7 1.466(6) yes .
C7 C8 1.418(7) yes .
C7 C12 1.386(6) yes .
C8 C9 1.388(7) yes .
C9 C10 1.366(7) yes .
C10 C11 1.390(7) yes .
C11 C12 1.387(7) yes .
C13 C14 1.523(6) yes .
C14 C15 1.532(8) yes .
C15 C16 1.486(9) yes .
C16 C17 1.547(10) yes .
C17 C18 1.414(10) yes .
C5 H5 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13A 0.990 no .
C13 H13B 0.990 no .
C14 H14A 0.990 no .
C14 H14B 0.990 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16A 0.990 no .
C16 H16B 0.990 no .
C17 H17A 0.990 no .
C17 H17B 0.990 no .
C18 H18A 0.980 no .
C18 H18B 0.980 no .
C18 H18C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S1 O1 2.860(3) no 2_566
S1 C1 3.579(4) no 2_566
S1 C8 3.069(5) no .
O1 C2 2.997(5) no 2_566
O1 C3 3.533(5) no .
O1 C3 3.061(5) no 2_566
O1 C4 3.439(5) no .
O1 C13 2.914(5) no .
C1 C3 3.162(6) no 2_566
C1 C14 3.442(6) no .
C2 C5 3.588(6) no .
C4 C14 3.307(7) no .
C5 C12 3.046(6) no .
C5 C13 3.249(7) no .
C7 C10 2.800(6) no .
C8 C11 2.760(7) no .
C9 C12 2.774(7) no .
C13 C16 3.186(8) no .
C15 C18 3.124(11) no .
S1 C1 3.412(4) no 2_666
S1 C2 3.528(4) no 2_666
S1 C7 3.558(4) no 1_455
O1 C9 3.387(6) no 1_465
O1 C10 3.544(6) no 1_465
O1 C13 3.532(5) no 1_455
C1 S1 3.412(4) no 2_666
C1 C5 3.496(5) no 1_455
C2 S1 3.528(4) no 2_666
C2 C3 3.573(5) no 2_666
C2 C5 3.422(5) no 1_455
C2 C6 3.477(5) no 1_455
C3 C2 3.573(5) no 2_666
C3 C3 3.372(5) no 2_666
C3 C7 3.577(5) no 1_455
C5 C1 3.496(5) no 1_655
C5 C2 3.422(5) no 1_655
C6 C2 3.477(5) no 1_655
C6 C11 3.479(5) no 1_455
C7 S1 3.558(4) no 1_655
C7 C3 3.577(5) no 1_655
C9 O1 3.387(6) no 1_645
C10 O1 3.544(6) no 1_645
C11 C6 3.479(5) no 1_655
C13 O1 3.532(5) no 1_655
S1 H5 3.5263 no .
S1 H8 2.6374 no .
O1 H13B 2.5759 no .
O1 H14A 3.4239 no .
N1 H5 2.9365 no .
N1 H14A 2.6992 no .
N1 H14B 2.6202 no .
C1 H13A 3.1955 no .
C1 H13B 2.5792 no .
C1 H14A 3.3173 no .
C3 H5 3.2518 no .
C4 H13A 2.7045 no .
C4 H13B 3.2956 no .
C4 H14B 3.0367 no .
C5 H12 2.7435 no .
C5 H13A 3.0602 no .
C5 H14B 3.1742 no .
C6 H8 2.6633 no .
C6 H12 2.6651 no .
C7 H5 2.8508 no .
C7 H9 3.2995 no .
C7 H11 3.2695 no .
C8 H10 3.2418 no .
C8 H12 3.2607 no .
C9 H11 3.2454 no .
C10 H8 3.2362 no .
C10 H12 3.2585 no .
C11 H9 3.2493 no .
C12 H5 2.8798 no .
C12 H8 3.2562 no .
C12 H10 3.2605 no .
C13 H5 3.1663 no .
C13 H15A 2.6881 no .
C13 H15B 3.3832 no .
C13 H16A 2.9698 no .
C13 H16B 3.3386 no .
C14 H5 3.4740 no .
C14 H16A 2.8213 no .
C14 H16B 2.6109 no .
C15 H13A 2.7129 no .
C15 H13B 2.7924 no .
C15 H17A 2.7335 no .
C15 H17B 3.3745 no .
C15 H18B 2.8178 no .
C15 H18C 3.4415 no .
C16 H13A 3.4593 no .
C16 H13B 2.9218 no .
C16 H14A 2.6700 no .
C16 H14B 3.3523 no .
C16 H18A 3.3438 no .
C16 H18B 2.7055 no .
C16 H18C 2.7030 no .
C17 H15A 2.8498 no .
C17 H15B 2.6408 no .
C18 H15A 2.9498 no .
C18 H15B 3.2409 no .
C18 H16A 2.7001 no .
C18 H16B 3.3159 no .
H5 H12 2.3015 no .
H5 H13A 2.7878 no .
H5 H14B 2.8565 no .
H8 H9 2.3309 no .
H9 H10 2.3140 no .
H10 H11 2.3372 no .
H11 H12 2.3277 no .
H13A H14A 2.8631 no .
H13A H14B 2.4085 no .
H13A H15A 2.4665 no .
H13A H15B 3.5577 no .
H13A H16A 3.1367 no .
H13B H14A 2.3447 no .
H13B H14B 2.8626 no .
H13B H15A 2.9974 no .
H13B H16A 2.4925 no .
H13B H16B 2.9853 no .
H14A H15A 2.8639 no .
H14A H15B 2.4293 no .
H14A H16A 3.0680 no .
H14A H16B 2.3684 no .
H14B H15A 2.4286 no .
H14B H15B 2.2883 no .
H14B H16B 3.4774 no .
H15A H16A 2.2544 no .
H15A H16B 2.8197 no .
H15A H17A 3.1580 no .
H15A H18B 2.4456 no .
H15A H18C 3.1399 no .
H15B H16A 2.8201 no .
H15B H16B 2.4261 no .
H15B H17A 2.4489 no .
H15B H17B 3.5267 no .
H15B H18B 2.8323 no .
H16A H17A 2.8728 no .
H16A H17B 2.4004 no .
H16A H18A 3.5928 no .
H16A H18B 2.9821 no .
H16A H18C 2.5253 no .
H16B H17A 2.3988 no .
H16B H17B 2.3196 no .
H16B H18C 3.5469 no .
H17A H18A 2.2446 no .
H17A H18B 2.2640 no .
H17A H18C 2.7722 no .
H17B H18A 2.2427 no .
H17B H18B 2.7722 no .
H17B H18C 2.2660 no .
S1 H9 2.9784 no 2_656
O1 H8 3.5900 no 2_666
O1 H9 2.6640 no 1_465
O1 H10 2.9866 no 1_465
O1 H13A 2.8169 no 1_455
N1 H5 3.5320 no 1_455
C1 H5 3.4035 no 1_455
C1 H13A 3.4047 no 1_455
C4 H12 3.5214 no 1_455
C5 H12 3.5947 no 1_455
C5 H18A 3.4543 no 2_665
C6 H11 3.5630 no 1_455
C7 H11 3.5239 no 1_455
C8 H8 3.1675 no 2_656
C8 H10 3.4297 no 1_455
C9 H8 3.4160 no 2_656
C9 H13A 3.5431 no 1_545
C9 H13B 3.0865 no 1_545
C10 H8 3.5043 no 1_655
C10 H13A 3.5236 no 1_545
C10 H13B 3.4659 no 1_545
C10 H13B 3.5128 no 1_645
C10 H16A 3.3057 no 1_545
C10 H16A 3.5307 no 1_645
C10 H16B 3.3106 no 1_645
C11 H16A 3.3289 no 1_545
C11 H16B 3.4651 no 1_645
C11 H18A 3.4806 no 2_765
C11 H18C 3.2153 no 1_545
C12 H18A 3.2922 no 2_665
C13 H9 3.4577 no 1_565
C13 H10 3.4642 no 1_465
C14 H15B 3.4380 no 2_565
C14 H17A 3.3710 no 2_565
C14 H18B 3.4118 no 2_665
C15 H15A 3.3584 no 2_665
C15 H15B 3.2932 no 2_565
C15 H15B 3.2489 no 2_665
C16 H10 3.2114 no 1_465
C16 H11 3.3984 no 1_465
C16 H18B 3.4623 no 1_455
C17 H12 3.2431 no 2_665
C17 H18B 3.2281 no 1_455
C17 H18C 3.3832 no 1_455
C18 H5 3.4717 no 2_665
C18 H11 3.5076 no 2_765
C18 H12 3.4170 no 2_665
C18 H14B 3.3925 no 2_665
C18 H16B 3.3256 no 1_655
C18 H17A 3.3855 no 1_655
C18 H17B 3.2285 no 1_655
C18 H17B 3.2465 no 2_675
H5 N1 3.5320 no 1_655
H5 C1 3.4035 no 1_655
H5 C18 3.4717 no 2_665
H5 H14A 3.1469 no 1_655
H5 H14B 3.5632 no 1_655
H5 H17A 3.1002 no 2_665
H5 H18A 2.9581 no 2_665
H5 H18B 3.3072 no 2_665
H8 O1 3.5900 no 2_666
H8 C8 3.1675 no 2_656
H8 C9 3.4160 no 2_656
H8 C10 3.5043 no 1_455
H8 H8 2.4078 no 2_656
H8 H9 2.9307 no 2_656
H8 H10 3.4192 no 1_455
H9 S1 2.9784 no 2_656
H9 O1 2.6640 no 1_645
H9 C13 3.4577 no 1_545
H9 H8 2.9307 no 2_656
H9 H13A 3.2084 no 1_545
H9 H13B 2.8969 no 1_545
H10 O1 2.9866 no 1_645
H10 C8 3.4297 no 1_655
H10 C13 3.4642 no 1_645
H10 C16 3.2114 no 1_645
H10 H8 3.4192 no 1_655
H10 H13A 3.1764 no 1_545
H10 H13B 3.5556 no 1_545
H10 H13B 2.5816 no 1_645
H10 H14A 3.4105 no 1_645
H10 H16A 3.5639 no 1_545
H10 H16A 2.8167 no 1_645
H10 H16B 2.6877 no 1_645
H11 C6 3.5630 no 1_655
H11 C7 3.5239 no 1_655
H11 C16 3.3984 no 1_645
H11 C18 3.5076 no 2_765
H11 H16A 3.5886 no 1_545
H11 H16A 3.0777 no 1_645
H11 H16B 2.9936 no 1_645
H11 H17B 3.0514 no 1_645
H11 H17B 3.5819 no 2_665
H11 H18A 2.6785 no 2_765
H11 H18C 2.7790 no 1_545
H11 H18C 3.5835 no 2_765
H12 C4 3.5214 no 1_655
H12 C5 3.5947 no 1_655
H12 C17 3.2431 no 2_665
H12 C18 3.4170 no 2_665
H12 H14B 3.5023 no 1_655
H12 H17A 2.7058 no 2_665
H12 H17B 3.1367 no 2_665
H12 H18A 2.7536 no 2_665
H12 H18A 3.5213 no 2_765
H13A O1 2.8169 no 1_655
H13A C1 3.4047 no 1_655
H13A C9 3.5431 no 1_565
H13A C10 3.5236 no 1_565
H13A H9 3.2084 no 1_565
H13A H10 3.1764 no 1_565
H13A H14A 2.7883 no 1_655
H13B C9 3.0865 no 1_565
H13B C10 3.5128 no 1_465
H13B C10 3.4659 no 1_565
H13B H9 2.8969 no 1_565
H13B H10 2.5816 no 1_465
H13B H10 3.5556 no 1_565
H14A H5 3.1469 no 1_455
H14A H10 3.4105 no 1_465
H14A H13A 2.7883 no 1_455
H14A H15A 2.9142 no 1_455
H14A H15B 3.0077 no 2_565
H14A H17A 3.1246 no 2_565
H14B C18 3.3925 no 2_665
H14B H5 3.5632 no 1_455
H14B H12 3.5023 no 1_455
H14B H15B 3.4312 no 2_565
H14B H17A 2.7582 no 2_565
H14B H18A 3.4622 no 2_665
H14B H18B 2.5350 no 2_665
H15A C15 3.3584 no 2_665
H15A H14A 2.9142 no 1_655
H15A H15A 3.1995 no 2_665
H15A H15B 2.6380 no 2_665
H15A H16B 2.7918 no 1_655
H15B C14 3.4380 no 2_565
H15B C15 3.2932 no 2_565
H15B C15 3.2489 no 2_665
H15B H14A 3.0077 no 2_565
H15B H14B 3.4312 no 2_565
H15B H15A 2.6380 no 2_665
H15B H15B 2.5900 no 2_565
H15B H15B 2.9649 no 2_665
H15B H16B 3.4119 no 2_565
H15B H17A 3.5513 no 2_565
H15B H18B 3.2120 no 2_665
H16A C10 3.5307 no 1_465
H16A C10 3.3057 no 1_565
H16A C11 3.3289 no 1_565
H16A H10 2.8167 no 1_465
H16A H10 3.5639 no 1_565
H16A H11 3.0777 no 1_465
H16A H11 3.5886 no 1_565
H16B C10 3.3106 no 1_465
H16B C11 3.4651 no 1_465
H16B C18 3.3256 no 1_455
H16B H10 2.6877 no 1_465
H16B H11 2.9936 no 1_465
H16B H15A 2.7918 no 1_455
H16B H15B 3.4119 no 2_565
H16B H18B 2.8212 no 1_455
H16B H18C 2.9322 no 1_455
H17A C14 3.3710 no 2_565
H17A C18 3.3855 no 1_455
H17A H5 3.1002 no 2_665
H17A H12 2.7058 no 2_665
H17A H14A 3.1246 no 2_565
H17A H14B 2.7582 no 2_565
H17A H15B 3.5513 no 2_565
H17A H18A 3.5349 no 1_455
H17A H18B 2.7664 no 1_455
H17A H18C 3.3523 no 1_455
H17B C18 3.2285 no 1_455
H17B C18 3.2465 no 2_675
H17B H11 3.0514 no 1_465
H17B H11 3.5819 no 2_665
H17B H12 3.1367 no 2_665
H17B H17B 3.3040 no 2_675
H17B H18A 3.3836 no 1_455
H17B H18A 2.9479 no 2_675
H17B H18B 3.0289 no 1_455
H17B H18C 2.7658 no 1_455
H17B H18C 2.7524 no 2_675
H18A C5 3.4543 no 2_665
H18A C11 3.4806 no 2_765
H18A C12 3.2922 no 2_665
H18A H5 2.9581 no 2_665
H18A H11 2.6785 no 2_765
H18A H12 2.7536 no 2_665
H18A H12 3.5213 no 2_765
H18A H14B 3.4622 no 2_665
H18A H17A 3.5349 no 1_655
H18A H17B 3.3836 no 1_655
H18A H17B 2.9479 no 2_675
H18A H18C 3.5990 no 2_675
H18B C14 3.4118 no 2_665
H18B C16 3.4623 no 1_655
H18B C17 3.2281 no 1_655
H18B H5 3.3072 no 2_665
H18B H14B 2.5350 no 2_665
H18B H15B 3.2120 no 2_665
H18B H16B 2.8212 no 1_655
H18B H17A 2.7664 no 1_655
H18B H17B 3.0289 no 1_655
H18C C11 3.2153 no 1_565
H18C C17 3.3832 no 1_655
H18C H11 2.7790 no 1_565
H18C H11 3.5835 no 2_765
H18C H16B 2.9322 no 1_655
H18C H17A 3.3523 no 1_655
H18C H17B 2.7658 no 1_655
H18C H17B 2.7524 no 2_675
H18C H18A 3.5990 no 2_675
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 S1 C6 C5 0.8(3) no . . .
C3 S1 C6 C7 -178.9(3) no . . .
C6 S1 C3 C2 179.3(4) no . . .
C6 S1 C3 C4 -0.7(3) no . . .
C1 N1 C4 C3 -0.3(4) no . . .
C1 N1 C4 C5 178.9(3) no . . .
C4 N1 C1 O1 -179.0(3) no . . .
C4 N1 C1 C2 0.6(4) no . . .
C1 N1 C13 C14 -103.1(4) no . . .
C13 N1 C1 O1 5.0(5) no . . .
C13 N1 C1 C2 -175.4(3) no . . .
C4 N1 C13 C14 81.6(4) no . . .
C13 N1 C4 C3 175.5(3) no . . .
C13 N1 C4 C5 -5.2(6) no . . .
O1 C1 C2 C2 -0.7(5) no . . 2_566
O1 C1 C2 C3 178.9(3) no . . .
N1 C1 C2 C2 179.6(3) no . . 2_566
N1 C1 C2 C3 -0.7(3) no . . .
C1 C2 C2 C1 180.0(4) no . 2_566 2_566
C1 C2 C2 C3 -0.4(6) no . 2_566 2_566
C1 C2 C3 S1 -179.5(3) no . . .
C1 C2 C3 C4 0.5(3) no . . .
C2 C2 C3 S1 0.1(7) no 2_566 . .
C2 C2 C3 C4 -179.8(4) no 2_566 . .
C3 C2 C2 C1 0.4(6) no . 2_566 2_566
C3 C2 C2 C3 180.0(4) no . 2_566 2_566
S1 C3 C4 N1 179.87(18) no . . .
S1 C3 C4 C5 0.5(4) no . . .
C2 C3 C4 N1 -0.2(4) no . . .
C2 C3 C4 C5 -179.6(3) no . . .
N1 C4 C5 C6 -179.1(3) no . . .
C3 C4 C5 C6 0.1(4) no . . .
C4 C5 C6 S1 -0.7(4) no . . .
C4 C5 C6 C7 179.0(3) no . . .
S1 C6 C7 C8 -1.1(4) no . . .
S1 C6 C7 C12 179.4(2) no . . .
C5 C6 C7 C8 179.3(3) no . . .
C5 C6 C7 C12 -0.2(5) no . . .
C6 C7 C8 C9 -178.9(3) no . . .
C6 C7 C12 C11 179.2(3) no . . .
C8 C7 C12 C11 -0.3(5) no . . .
C12 C7 C8 C9 0.7(5) no . . .
C7 C8 C9 C10 -0.2(6) no . . .
C8 C9 C10 C11 -0.6(6) no . . .
C9 C10 C11 C12 0.9(6) no . . .
C10 C11 C12 C7 -0.5(6) no . . .
N1 C13 C14 C15 -174.4(4) no . . .
C13 C14 C15 C16 -71.3(6) no . . .
C14 C15 C16 C17 -165.2(4) no . . .
C15 C16 C17 C18 -65.5(7) no . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339784
