#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202608.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_7202608
loop_
_publ_author_name
'Stéphane Dufresne'
'Marie Bourgeaux'
'W. G. Skene'
_publ_section_title
;
 Tunable spectroscopic and electrochemical properties of conjugated
 push?push, push?pull and pull?pull thiopheno azomethines
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1166
_journal_paper_doi               10.1039/b616379c
_journal_volume                  17
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C28 H36 N4 O4 S3'
_chemical_formula_weight         588.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                96.217(2)
_cell_angle_beta                 97.195(2)
_cell_angle_gamma                111.441(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5863(4)
_cell_length_b                   10.9741(4)
_cell_length_c                   14.5969(5)
_cell_measurement_reflns_used    10345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      3.10
_cell_volume                     1544.06(10)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18808
_diffrn_reflns_theta_full        54.97
_diffrn_reflns_theta_max         54.97
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        -0.02
_diffrn_standards_number         121
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2912
_refine_ls_wR_factor_ref         0.3097
_reflns_number_gt                2540
_reflns_number_total             3767
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b616379c.txt
_cod_data_source_block           skene9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (55
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (41
time).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (74 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202608
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.21066(19) -0.19110(19) -0.12355(13) 0.0340(7) Uani 1 1 d . . .
S2 S 0.4958(2) -0.00719(19) 0.24763(12) 0.0344(7) Uani 1 1 d . . .
S3 S 0.6813(2) 0.28336(19) 0.61612(13) 0.0366(7) Uani 1 1 d . . .
O1 O 0.1601(7) 0.1978(8) 0.1839(5) 0.083(2) Uani 1 1 d . . .
O2 O 0.2248(6) 0.1373(6) 0.0549(4) 0.0548(17) Uani 1 1 d . . .
O3 O 0.4135(6) 0.3867(6) 0.3394(4) 0.0569(17) Uani 1 1 d . . .
O4 O 0.3161(5) 0.2341(5) 0.4271(4) 0.0433(15) Uani 1 1 d . . .
N1 N 0.1460(7) -0.3170(6) -0.3020(4) 0.0393(17) Uani 1 1 d . . .
N2 N 0.3318(6) -0.0584(6) 0.0738(4) 0.0307(16) Uani 1 1 d . . .
N3 N 0.5531(6) 0.1565(6) 0.4218(4) 0.0319(16) Uani 1 1 d . . .
N4 N 0.8104(7) 0.3613(6) 0.7969(4) 0.0443(18) Uani 1 1 d . . .
C1 C 0.2304(8) -0.2912(7) -0.2180(5) 0.0333(19) Uani 1 1 d . . .
C2 C 0.3381(8) -0.3304(7) -0.1934(5) 0.0341(19) Uani 1 1 d . . .
H2 H 0.3638 -0.3866 -0.2348 0.041 Uiso 1 1 calc R . .
C3 C 0.4048(7) -0.2788(7) -0.1017(5) 0.0316(19) Uani 1 1 d . . .
H3 H 0.4825 -0.2950 -0.0749 0.038 Uiso 1 1 calc R . .
C4 C 0.3501(8) -0.2024(7) -0.0525(5) 0.0307(19) Uani 1 1 d . . .
C5 C 0.3964(8) -0.1284(7) 0.0406(5) 0.034(2) Uani 1 1 d . . .
H5 H 0.4752 -0.1306 0.0783 0.041 Uiso 1 1 calc R . .
C6 C 0.3767(7) 0.0143(7) 0.1617(5) 0.0305(19) Uani 1 1 d . . .
C7 C 0.3298(7) 0.1087(7) 0.1975(5) 0.0280(18) Uani 1 1 d . . .
C8 C 0.3868(7) 0.1622(7) 0.2951(5) 0.0288(18) Uani 1 1 d . . .
C9 C 0.4791(8) 0.1114(7) 0.3322(5) 0.0308(19) Uani 1 1 d . . .
C10 C 0.6296(8) 0.1014(7) 0.4596(5) 0.032(2) Uani 1 1 d . . .
H10 H 0.6374 0.0270 0.4248 0.039 Uiso 1 1 calc R . .
C11 C 0.7026(7) 0.1499(7) 0.5528(5) 0.0306(19) Uani 1 1 d . . .
C12 C 0.7881(7) 0.1072(8) 0.6063(5) 0.037(2) Uani 1 1 d . . .
H12 H 0.8121 0.0356 0.5836 0.044 Uiso 1 1 calc R . .
C13 C 0.8374(8) 0.1782(7) 0.6975(5) 0.035(2) Uani 1 1 d . . .
H13 H 0.8982 0.1606 0.7429 0.042 Uiso 1 1 calc R . .
C14 C 0.7878(8) 0.2757(8) 0.7136(5) 0.036(2) Uani 1 1 d . . .
C15 C 0.1629(8) -0.3984(8) -0.3812(5) 0.042(2) Uani 1 1 d . . .
H15A H 0.2613 -0.3852 -0.3757 0.051 Uiso 1 1 calc R . .
H15B H 0.1361 -0.3689 -0.4397 0.051 Uiso 1 1 calc R . .
C16 C 0.0775(8) -0.5440(8) -0.3873(5) 0.045(2) Uani 1 1 d . . .
H16A H 0.1035 -0.5738 -0.3295 0.067 Uiso 1 1 calc R . .
H16B H 0.0940 -0.5947 -0.4408 0.067 Uiso 1 1 calc R . .
H16C H -0.0204 -0.5582 -0.3956 0.067 Uiso 1 1 calc R . .
C17 C 0.0282(8) -0.2764(8) -0.3149(6) 0.046(2) Uani 1 1 d . . .
H17A H -0.0036 -0.2687 -0.2543 0.055 Uiso 1 1 calc R . .
H17B H -0.0486 -0.3461 -0.3599 0.055 Uiso 1 1 calc R . .
C18 C 0.0621(9) -0.1469(9) -0.3501(7) 0.060(3) Uani 1 1 d . . .
H18A H 0.1398 -0.0779 -0.3068 0.089 Uiso 1 1 calc R . .
H18B H -0.0184 -0.1223 -0.3543 0.089 Uiso 1 1 calc R . .
H18C H 0.0870 -0.1558 -0.4122 0.089 Uiso 1 1 calc R . .
C19 C 0.2284(9) 0.1503(8) 0.1476(6) 0.046(2) Uani 1 1 d . . .
C20 C 0.1294(13) 0.1744(12) -0.0007(6) 0.098(5) Uani 1 1 d . . .
H20A H 0.1500 0.2702 0.0174 0.118 Uiso 1 1 calc R . .
H20B H 0.0343 0.1233 0.0082 0.118 Uiso 1 1 calc R . .
C21 C 0.1435(17) 0.1445(15) -0.1015(8) 0.138(7) Uani 1 1 d . . .
H21A H 0.2411 0.1811 -0.1069 0.208 Uiso 1 1 calc R . .
H21B H 0.0930 0.1848 -0.1407 0.208 Uiso 1 1 calc R . .
H21C H 0.1053 0.0481 -0.1222 0.208 Uiso 1 1 calc R . .
C22 C 0.3714(8) 0.2731(8) 0.3524(5) 0.036(2) Uani 1 1 d . . .
C23 C 0.3325(10) 0.3379(8) 0.5038(6) 0.053(2) Uani 1 1 d . . .
H23A H 0.2732 0.3865 0.4862 0.064 Uiso 1 1 calc R . .
H23B H 0.4296 0.4018 0.5194 0.064 Uiso 1 1 calc R . .
C24 C 0.2915(10) 0.2718(9) 0.5858(6) 0.063(3) Uani 1 1 d . . .
H24A H 0.1941 0.2119 0.5704 0.094 Uiso 1 1 calc R . .
H24B H 0.3052 0.3394 0.6399 0.094 Uiso 1 1 calc R . .
H24C H 0.3482 0.2209 0.6008 0.094 Uiso 1 1 calc R . .
C25 C 0.8940(9) 0.3507(8) 0.8795(5) 0.044(2) Uani 1 1 d . . .
H25A H 0.8803 0.2564 0.8786 0.053 Uiso 1 1 calc R . .
H25B H 0.8623 0.3802 0.9357 0.053 Uiso 1 1 calc R . .
C26 C 1.0459(9) 0.4321(8) 0.8869(6) 0.056(3) Uani 1 1 d . . .
H26A H 1.0785 0.4024 0.8321 0.083 Uiso 1 1 calc R . .
H26B H 1.0971 0.4207 0.9439 0.083 Uiso 1 1 calc R . .
H26C H 1.0606 0.5261 0.8896 0.083 Uiso 1 1 calc R . .
C27 C 0.7573(10) 0.4675(8) 0.8021(6) 0.054(2) Uani 1 1 d . . .
H27A H 0.7437 0.4909 0.7390 0.064 Uiso 1 1 calc R . .
H27B H 0.8266 0.5474 0.8439 0.064 Uiso 1 1 calc R . .
C28 C 0.6237(10) 0.4292(9) 0.8378(6) 0.067(3) Uani 1 1 d . . .
H28A H 0.5516 0.3575 0.7925 0.100 Uiso 1 1 calc R . .
H28B H 0.5978 0.5062 0.8462 0.100 Uiso 1 1 calc R . .
H28C H 0.6344 0.3989 0.8979 0.100 Uiso 1 1 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 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 S1 C1 . . . 90.9(4) y
C6 S2 C9 . . . 91.7(4) y
C14 S3 C11 . . . 90.4(4) y
C19 O2 C20 . . . 118.4(7) y
C22 O4 C23 . . . 116.9(6) y
C1 N1 C15 . . . 119.8(6) y
C1 N1 C17 . . . 122.6(6) y
C15 N1 C17 . . . 117.3(6) y
C5 N2 C6 . . . 121.0(7) y
C10 N3 C9 . . . 122.8(7) y
C14 N4 C25 . . . 119.7(6) y
C14 N4 C27 . . . 121.5(7) y
C25 N4 C27 . . . 118.7(6) y
N1 C1 C2 . . . 129.5(7) y
N1 C1 S1 . . . 119.4(6) y
C2 C1 S1 . . . 111.1(6) y
C1 C2 C3 . . . 112.7(7) y
C1 C2 H2 . . . 123.7 ?
C3 C2 H2 . . . 123.7 ?
C4 C3 C2 . . . 114.8(7) y
C4 C3 H3 . . . 122.6 ?
C2 C3 H3 . . . 122.6 ?
C3 C4 C5 . . . 129.9(7) y
C3 C4 S1 . . . 110.4(6) y
C5 C4 S1 . . . 119.5(6) y
N2 C5 C4 . . . 120.6(7) y
N2 C5 H5 . . . 119.7 ?
C4 C5 H5 . . . 119.7 ?
N2 C6 C7 . . . 125.2(7) y
N2 C6 S2 . . . 123.9(6) y
C7 C6 S2 . . . 110.8(5) y
C6 C7 C8 . . . 113.2(6) y
C6 C7 C19 . . . 126.3(7) y
C8 C7 C19 . . . 120.4(7) y
C9 C8 C7 . . . 113.3(7) y
C9 C8 C22 . . . 118.5(7) y
C7 C8 C22 . . . 127.7(7) y
N3 C9 C8 . . . 122.6(7) y
N3 C9 S2 . . . 126.2(6) y
C8 C9 S2 . . . 111.0(6) y
N3 C10 C11 . . . 121.0(7) y
N3 C10 H10 . . . 119.5 ?
C11 C10 H10 . . . 119.5 ?
C12 C11 C10 . . . 130.8(7) y
C12 C11 S3 . . . 111.0(6) y
C10 C11 S3 . . . 118.2(5) y
C11 C12 C13 . . . 114.1(7) y
C11 C12 H12 . . . 123 ?
C13 C12 H12 . . . 123 ?
C14 C13 C12 . . . 112.0(7) y
C14 C13 H13 . . . 124 ?
C12 C13 H13 . . . 124 ?
C13 C14 N4 . . . 127.7(7) y
C13 C14 S3 . . . 112.6(6) y
N4 C14 S3 . . . 119.7(6) y
N1 C15 C16 . . . 112.6(6) y
N1 C15 H15A . . . 109.1 ?
C16 C15 H15A . . . 109.1 ?
N1 C15 H15B . . . 109.1 ?
C16 C15 H15B . . . 109.1 ?
H15A C15 H15B . . . 107.8 ?
C15 C16 H16A . . . 109.5 ?
C15 C16 H16B . . . 109.5 ?
H16A C16 H16B . . . 109.5 ?
C15 C16 H16C . . . 109.5 ?
H16A C16 H16C . . . 109.5 ?
H16B C16 H16C . . . 109.5 ?
N1 C17 C18 . . . 112.8(7) y
N1 C17 H17A . . . 109 ?
C18 C17 H17A . . . 109 ?
N1 C17 H17B . . . 109 ?
C18 C17 H17B . . . 109 ?
H17A C17 H17B . . . 107.8 ?
C17 C18 H18A . . . 109.5 ?
C17 C18 H18B . . . 109.5 ?
H18A C18 H18B . . . 109.5 ?
C17 C18 H18C . . . 109.5 ?
H18A C18 H18C . . . 109.5 ?
H18B C18 H18C . . . 109.5 ?
O1 C19 O2 . . . 121.7(8) y
O1 C19 C7 . . . 124.6(8) y
O2 C19 C7 . . . 113.6(7) y
O2 C20 C21 . . . 107.2(8) y
O2 C20 H20A . . . 110.3 ?
C21 C20 H20A . . . 110.3 ?
O2 C20 H20B . . . 110.3 ?
C21 C20 H20B . . . 110.3 ?
H20A C20 H20B . . . 108.5 ?
C20 C21 H21A . . . 109.5 ?
C20 C21 H21B . . . 109.5 ?
H21A C21 H21B . . . 109.5 ?
C20 C21 H21C . . . 109.5 ?
H21A C21 H21C . . . 109.5 ?
H21B C21 H21C . . . 109.5 ?
O3 C22 O4 . . . 123.6(7) y
O3 C22 C8 . . . 125.2(8) y
O4 C22 C8 . . . 110.8(7) y
O4 C23 C24 . . . 107.2(7) y
O4 C23 H23A . . . 110.3 ?
C24 C23 H23A . . . 110.3 ?
O4 C23 H23B . . . 110.3 ?
C24 C23 H23B . . . 110.3 ?
H23A C23 H23B . . . 108.5 ?
C23 C24 H24A . . . 109.5 ?
C23 C24 H24B . . . 109.5 ?
H24A C24 H24B . . . 109.5 ?
C23 C24 H24C . . . 109.5 ?
H24A C24 H24C . . . 109.5 ?
H24B C24 H24C . . . 109.5 ?
N4 C25 C26 . . . 113.2(6) y
N4 C25 H25A . . . 108.9 ?
C26 C25 H25A . . . 108.9 ?
N4 C25 H25B . . . 108.9 ?
C26 C25 H25B . . . 108.9 ?
H25A C25 H25B . . . 107.8 ?
C25 C26 H26A . . . 109.5 ?
C25 C26 H26B . . . 109.5 ?
H26A C26 H26B . . . 109.5 ?
C25 C26 H26C . . . 109.5 ?
H26A C26 H26C . . . 109.5 ?
H26B C26 H26C . . . 109.5 ?
N4 C27 C28 . . . 112.7(7) y
N4 C27 H27A . . . 109 ?
C28 C27 H27A . . . 109 ?
N4 C27 H27B . . . 109 ?
C28 C27 H27B . . . 109 ?
H27A C27 H27B . . . 107.8 ?
C27 C28 H28A . . . 109.5 ?
C27 C28 H28B . . . 109.5 ?
H28A C28 H28B . . . 109.5 ?
C27 C28 H28C . . . 109.5 ?
H28A C28 H28C . . . 109.5 ?
H28B C28 H28C . . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C4 . . 1.745(8) y
S1 C1 . . 1.751(8) y
S2 C6 . . 1.762(7) y
S2 C9 . . 1.767(7) y
S3 C14 . . 1.731(8) y
S3 C11 . . 1.746(8) y
O1 C19 . . 1.178(9) y
O2 C19 . . 1.341(10) y
O2 C20 . . 1.417(10) y
O3 C22 . . 1.205(9) y
O4 C22 . . 1.339(9) y
O4 C23 . . 1.453(9) y
N1 C1 . . 1.359(10) y
N1 C15 . . 1.452(10) y
N1 C17 . . 1.469(10) y
N2 C5 . . 1.295(9) y
N2 C6 . . 1.362(9) y
N3 C10 . . 1.282(9) y
N3 C9 . . 1.374(9) y
N4 C14 . . 1.391(10) y
N4 C25 . . 1.444(10) y
N4 C27 . . 1.467(10) y
C1 C2 . . 1.380(11) y
C2 C3 . . 1.384(10) y
C2 H2 . . 0.95 ?
C3 C4 . . 1.373(10) y
C3 H3 . . 0.95 ?
C4 C5 . . 1.432(10) y
C5 H5 . . 0.95 ?
C6 C7 . . 1.384(10) y
C7 C8 . . 1.443(10) y
C7 C19 . . 1.458(11) y
C8 C9 . . 1.375(10) y
C8 C22 . . 1.472(11) y
C10 C11 . . 1.418(10) y
C10 H10 . . 0.95 ?
C11 C12 . . 1.364(10) y
C12 C13 . . 1.398(10) y
C12 H12 . . 0.95 ?
C13 C14 . . 1.365(10) y
C13 H13 . . 0.95 ?
C15 C16 . . 1.507(11) y
C15 H15a . . 0.99 ?
C15 H15b . . 0.99 ?
C16 H16a . . 0.98 ?
C16 H16b . . 0.98 ?
C16 H16c . . 0.98 ?
C17 C18 . . 1.498(11) y
C17 H17a . . 0.99 ?
C17 H17b . . 0.99 ?
C18 H18a . . 0.98 ?
C18 H18b . . 0.98 ?
C18 H18c . . 0.98 ?
C20 C21 . . 1.510(16) y
C20 H20a . . 0.99 ?
C20 H20b . . 0.99 ?
C21 H21a . . 0.98 ?
C21 H21b . . 0.98 ?
C21 H21c . . 0.98 ?
C23 C24 . . 1.495(12) y
C23 H23a . . 0.99 ?
C23 H23b . . 0.99 ?
C24 H24a . . 0.98 ?
C24 H24b . . 0.98 ?
C24 H24c . . 0.98 ?
C25 C26 . . 1.510(12) y
C25 H25a . . 0.99 ?
C25 H25b . . 0.99 ?
C26 H26a . . 0.98 ?
C26 H26b . . 0.98 ?
C26 H26c . . 0.98 ?
C27 C28 . . 1.498(12) y
C27 H27a . . 0.99 ?
C27 H27b . . 0.99 ?
C28 H28a . . 0.98 ?
C28 H28b . . 0.98 ?
C28 H28c . . 0.98 ?
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
C15 N1 C1 C2 . . . . 0.90(12) y
C17 N1 C1 C2 . . . . 175.0(8) y
C15 N1 C1 S1 . . . . 179.1(5) y
C17 N1 C1 S1 . . . . -6.8(1) y
C4 S1 C1 N1 . . . . -177.9(6) y
C4 S1 C1 C2 . . . . 0.6(6) y
N1 C1 C2 C3 . . . . 177.0(7) y
S1 C1 C2 C3 . . . . -1.3(8) y
C1 C2 C3 C4 . . . . 1.6(9) y
C2 C3 C4 C5 . . . . -176.1(7) y
C2 C3 C4 S1 . . . . -1.0(8) y
C1 S1 C4 C3 . . . . 0.2(6) y
C1 S1 C4 C5 . . . . 175.9(6) y
C6 N2 C5 C4 . . . . -178.7(6) y
C3 C4 C5 N2 . . . . 177.9(7) y
S1 C4 C5 N2 . . . . 3.3(1) y
C5 N2 C6 C7 . . . . 168.6(7) y
C5 N2 C6 S2 . . . . -15.6(1) y
C9 S2 C6 N2 . . . . -175.8(6) y
C9 S2 C6 C7 . . . . 0.6(6) y
N2 C6 C7 C8 . . . . 175.0(6) y
S2 C6 C7 C8 . . . . -1.3(8) y
N2 C6 C7 C19 . . . . -2.20(12) y
S2 C6 C7 C19 . . . . -178.5(6) y
C6 C7 C8 C9 . . . . 1.6(9) y
C19 C7 C8 C9 . . . . 178.9(7) y
C6 C7 C8 C22 . . . . 173.0(7) y
C19 C7 C8 C22 . . . . -9.70(12) y
C10 N3 C9 C8 . . . . 173.4(7) y
C10 N3 C9 S2 . . . . -11.3(1) y
C7 C8 C9 N3 . . . . 174.9(6) y
C22 C8 C9 N3 . . . . 2.60(11) y
C7 C8 C9 S2 . . . . -1.1(8) y
C22 C8 C9 S2 . . . . -173.3(6) y
C6 S2 C9 N3 . . . . -175.5(6) y
C6 S2 C9 C8 . . . . 0.3(6) y
C9 N3 C10 C11 . . . . -179.0(6) y
N3 C10 C11 C12 . . . . 179.8(7) y
N3 C10 C11 S3 . . . . 2.1(1) y
C14 S3 C11 C12 . . . . -0.6(6) y
C14 S3 C11 C10 . . . . 177.6(6) y
C10 C11 C12 C13 . . . . -177.6(7) y
S3 C11 C12 C13 . . . . 0.2(8) y
C11 C12 C13 C14 . . . . 0.4(9) y
C12 C13 C14 N4 . . . . 177.1(7) y
C12 C13 C14 S3 . . . . -0.8(8) y
C25 N4 C14 C13 . . . . -0.80(12) y
C27 N4 C14 C13 . . . . 176.0(8) y
C25 N4 C14 S3 . . . . 177.1(6) y
C27 N4 C14 S3 . . . . -6.2(1) y
C11 S3 C14 C13 . . . . 0.8(6) y
C11 S3 C14 N4 . . . . -177.3(6) y
C1 N1 C15 C16 . . . . 90.0(9) y
C17 N1 C15 C16 . . . . -84.4(9) y
C1 N1 C17 C18 . . . . 95.5(9) y
C15 N1 C17 C18 . . . . -90.3(9) y
C20 O2 C19 O1 . . . . -4.10(13) y
C20 O2 C19 C7 . . . . 179.8(8) y
C6 C7 C19 O1 . . . . 156.0(9) y
C8 C7 C19 O1 . . . . -21.00(13) y
C6 C7 C19 O2 . . . . -27.90(12) y
C8 C7 C19 O2 . . . . 155.1(7) y
C19 O2 C20 C21 . . . . -177.7(1) y
C23 O4 C22 O3 . . . . -12.00(11) y
C23 O4 C22 C8 . . . . 161.9(6) y
C9 C8 C22 O3 . . . . 107.2(9) y
C7 C8 C22 O3 . . . . -63.80(12) y
C9 C8 C22 O4 . . . . -66.6(9) y
C7 C8 C22 O4 . . . . 122.4(8) y
C22 O4 C23 C24 . . . . -167.8(7) y
C14 N4 C25 C26 . . . . 87.9(9) y
C27 N4 C25 C26 . . . . -88.9(9) y
C14 N4 C27 C28 . . . . 97.1(9) y
C25 N4 C27 C28 . . . . -86.1(9) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21190123
2 PubChem 139194860
