#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/36/4023664.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_4023664
loop_
_publ_author_name
'Prosper Nshimyumukiz'
'Olivier Fasbender'
'Bernard Tinant'
'Jacqueline Marchand-Brynaert'
'Francis Darro'
'Raphaël Robiette'
_publ_section_title
;
 Divergent and Regioselective Synthesis of
 1,2,4- and 1,2,5-Trisubstituted Imidazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6816
_journal_page_last               6823
_journal_paper_doi               10.1021/jo801256b
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C11 H12 I N3 O2 S2'
_chemical_formula_weight         409.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.272(4)
_cell_length_b                   15.108(4)
_cell_length_c                   15.194(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      3.
_cell_volume                     3046.6(15)
_computing_cell_refinement       MAR
_computing_data_collection       MAR
_computing_data_reduction        MARHKL
_computing_molecular_graphics    'PLUTON (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '168 images, ΔΦ 3°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58504
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(19)
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0262
_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)+(0.0357P)²+3.7516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                5448
_reflns_number_total             5573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801256b_si_001.cif
_cod_data_source_block           of03
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value ' orthorhombic ' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
N1 N 0.1698(2) 0.6890(2) 0.6410(2) 0.0356(7) Uani 1 1 d . . .
C2 C 0.0683(3) 0.7042(3) 0.6591(3) 0.0382(9) Uani 1 1 d . . .
N3 N 0.0239(2) 0.7441(3) 0.5942(2) 0.0415(8) Uani 1 1 d . . .
C4 C 0.0978(3) 0.7572(3) 0.5315(3) 0.0435(10) Uani 1 1 d . . .
H4 H 0.0869 0.7843 0.4774 0.052 Uiso 1 1 calc R . .
C5 C 0.1865(3) 0.7262(3) 0.5582(2) 0.0352(8) Uani 1 1 d . . .
I6 I 0.322388(19) 0.732189(19) 0.489997(18) 0.04190(9) Uani 1 1 d . . .
S7 S 0.25957(9) 0.64627(9) 0.70869(8) 0.0487(3) Uani 1 1 d . . .
O8 O 0.3191(3) 0.5877(3) 0.6584(3) 0.0672(10) Uani 1 1 d . . .
O9 O 0.2030(3) 0.6139(4) 0.7803(3) 0.0847(15) Uani 1 1 d . . .
N10 N 0.3250(3) 0.7294(4) 0.7355(4) 0.0768(15) Uani 1 1 d . . .
C11 C 0.4316(5) 0.7383(8) 0.7168(5) 0.103(3) Uani 1 1 d . . .
H11A H 0.4551 0.6862 0.6869 0.124 Uiso 1 1 calc R . .
H11B H 0.4680 0.7453 0.7710 0.124 Uiso 1 1 calc R . .
H11C H 0.4425 0.7892 0.6802 0.124 Uiso 1 1 calc R . .
C12 C 0.2738(8) 0.8019(7) 0.7797(7) 0.133(4) Uani 1 1 d . . .
H12A H 0.2041 0.7871 0.7878 0.160 Uiso 1 1 calc R . .
H12B H 0.2789 0.8545 0.7445 0.160 Uiso 1 1 calc R . .
H12C H 0.3046 0.8121 0.8360 0.160 Uiso 1 1 calc R . .
S13 S 0.01082(10) 0.67340(11) 0.75901(9) 0.0631(4) Uani 1 1 d . . .
C14 C -0.1050(4) 0.7297(4) 0.7513(3) 0.0533(12) Uani 1 1 d . . .
C15 C -0.1914(4) 0.6787(5) 0.7417(4) 0.0735(17) Uani 1 1 d . . .
H15 H -0.1865 0.6178 0.7342 0.088 Uiso 1 1 calc R . .
C16 C -0.2856(5) 0.7196(7) 0.7432(6) 0.097(3) Uani 1 1 d . . .
H16 H -0.3437 0.6860 0.7362 0.116 Uiso 1 1 calc R . .
C17 C -0.2923(7) 0.8067(8) 0.7547(5) 0.104(3) Uani 1 1 d . . .
H17 H -0.3557 0.8331 0.7559 0.124 Uiso 1 1 calc R . .
C18 C -0.2077(8) 0.8593(6) 0.7649(6) 0.102(3) Uani 1 1 d . . .
H18 H -0.2140 0.9202 0.7721 0.122 Uiso 1 1 calc R . .
C19 C -0.1125(6) 0.8193(5) 0.7643(4) 0.0733(17) Uani 1 1 d . . .
H19 H -0.0548 0.8533 0.7725 0.088 Uiso 1 1 calc R . .
N101 N 0.6169(2) 0.3981(2) 0.5285(2) 0.0366(7) Uani 1 1 d . . .
C102 C 0.7180(3) 0.4173(3) 0.5118(3) 0.0402(9) Uani 1 1 d . . .
N103 N 0.7658(3) 0.3485(2) 0.4818(3) 0.0491(9) Uani 1 1 d . . .
C104 C 0.6947(3) 0.2811(3) 0.4772(3) 0.0481(11) Uani 1 1 d . . .
H104 H 0.7081 0.2239 0.4576 0.058 Uiso 1 1 calc R . .
C105 C 0.6048(3) 0.3092(3) 0.5044(3) 0.0409(9) Uani 1 1 d . . .
I106 I 0.47305(2) 0.234695(18) 0.51378(2) 0.04553(10) Uani 1 1 d . . .
S107 S 0.52607(8) 0.46595(7) 0.57037(7) 0.0388(2) Uani 1 1 d . . .
O108 O 0.4765(3) 0.4178(2) 0.6371(2) 0.0517(8) Uani 1 1 d . . .
O109 O 0.5795(3) 0.5441(2) 0.5914(3) 0.0560(9) Uani 1 1 d . . .
N110 N 0.4514(3) 0.4793(3) 0.4912(3) 0.0562(10) Uani 1 1 d . . .
C111 C 0.3454(4) 0.4523(4) 0.4933(5) 0.0695(16) Uani 1 1 d . . .
H11D H 0.3308 0.4250 0.5488 0.083 Uiso 1 1 calc R . .
H11E H 0.3328 0.4109 0.4466 0.083 Uiso 1 1 calc R . .
H11F H 0.3033 0.5034 0.4857 0.083 Uiso 1 1 calc R . .
C112 C 0.4903(6) 0.5234(4) 0.4109(4) 0.0742(18) Uani 1 1 d . . .
H11G H 0.5602 0.5375 0.4188 0.089 Uiso 1 1 calc R . .
H11H H 0.4529 0.5768 0.4005 0.089 Uiso 1 1 calc R . .
H11I H 0.4829 0.4844 0.3614 0.089 Uiso 1 1 calc R . .
S113 S 0.77029(9) 0.52344(8) 0.52693(12) 0.0628(4) Uani 1 1 d . . .
C114 C 0.8899(4) 0.5092(3) 0.4753(4) 0.0568(14) Uani 1 1 d . . .
C115 C 0.9005(6) 0.4961(5) 0.3860(5) 0.0776(18) Uani 1 1 d . . .
H115 H 0.8439 0.4879 0.3509 0.093 Uiso 1 1 calc R . .
C116 C 0.9950(6) 0.4951(5) 0.3490(6) 0.092(2) Uani 1 1 d . . .
H116 H 1.0023 0.4877 0.2886 0.111 Uiso 1 1 calc R . .
C117 C 1.0792(6) 0.5052(5) 0.4016(7) 0.094(3) Uani 1 1 d . . .
H117 H 1.1431 0.5035 0.3765 0.113 Uiso 1 1 calc R . .
C118 C 1.0690(4) 0.5176(5) 0.4902(8) 0.099(3) Uani 1 1 d . . .
H118 H 1.1256 0.5243 0.5257 0.119 Uiso 1 1 calc R . .
C119 C 0.9733(4) 0.5201(4) 0.5265(5) 0.0724(18) Uani 1 1 d . . .
H119 H 0.9659 0.5293 0.5866 0.087 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
C2 N1 C5 105.3(3) . . ?
C2 N1 S7 128.3(3) . . ?
C5 N1 S7 125.9(3) . . ?
N3 C2 N1 111.4(4) . . ?
N3 C2 S13 125.5(3) . . ?
N1 C2 S13 123.0(3) . . ?
C2 N3 C4 105.6(3) . . ?
C5 C4 N3 111.5(4) . . ?
C5 C4 H4 124.2 . . ?
N3 C4 H4 124.2 . . ?
C4 C5 N1 106.1(3) . . ?
C4 C5 I6 126.8(3) . . ?
N1 C5 I6 127.1(3) . . ?
O9 S7 O8 119.9(3) . . ?
O9 S7 N10 111.7(3) . . ?
O8 S7 N10 109.3(3) . . ?
O9 S7 N1 103.0(2) . . ?
O8 S7 N1 107.6(2) . . ?
N10 S7 N1 103.8(3) . . ?
C11 N10 C12 118.4(7) . . ?
C11 N10 S7 124.1(6) . . ?
C12 N10 S7 117.5(5) . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N10 C12 H12A 109.5 . . ?
N10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 S13 C2 101.1(2) . . ?
C19 C14 C15 120.1(6) . . ?
C19 C14 S13 122.1(6) . . ?
C15 C14 S13 117.4(5) . . ?
C14 C15 C16 119.5(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.0(9) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.8(8) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 118.9(8) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 119.5(8) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C102 N101 C105 105.1(3) . . ?
C102 N101 S107 128.5(3) . . ?
C105 N101 S107 126.4(3) . . ?
N103 C102 N101 111.6(4) . . ?
N103 C102 S113 125.5(3) . . ?
N101 C102 S113 122.9(3) . . ?
C102 N103 C104 105.7(3) . . ?
C105 C104 N103 111.0(4) . . ?
C105 C104 H104 124.5 . . ?
N103 C104 H104 124.5 . . ?
C104 C105 N101 106.6(3) . . ?
C104 C105 I106 126.8(3) . . ?
N101 C105 I106 126.6(3) . . ?
O108 S107 O109 120.1(2) . . ?
O108 S107 N110 108.8(2) . . ?
O109 S107 N110 112.4(3) . . ?
O108 S107 N101 106.73(19) . . ?
O109 S107 N101 103.41(19) . . ?
N110 S107 N101 103.7(2) . . ?
C111 N110 C112 118.5(5) . . ?
C111 N110 S107 123.6(4) . . ?
C112 N110 S107 117.9(4) . . ?
N110 C111 H11D 109.5 . . ?
N110 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
N110 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
N110 C112 H11G 109.5 . . ?
N110 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
N110 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C102 S113 C114 100.6(2) . . ?
C119 C114 C115 119.7(6) . . ?
C119 C114 S113 117.3(5) . . ?
C115 C114 S113 122.7(5) . . ?
C116 C115 C114 119.8(7) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C117 120.1(8) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C118 C117 C116 120.3(7) . . ?
C118 C117 H117 119.9 . . ?
C116 C117 H117 119.9 . . ?
C117 C118 C119 119.1(8) . . ?
C117 C118 H118 120.4 . . ?
C119 C118 H118 120.4 . . ?
C114 C119 C118 121.0(8) . . ?
C114 C119 H119 119.5 . . ?
C118 C119 H119 119.5 . . ?
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
N1 C2 1.395(5) . ?
N1 C5 1.395(5) . ?
N1 S7 1.701(3) . ?
C2 N3 1.297(5) . ?
C2 S13 1.761(4) . ?
N3 C4 1.382(5) . ?
C4 C5 1.330(6) . ?
C4 H4 0.9300 . ?
C5 I6 2.082(4) . ?
S7 O9 1.409(4) . ?
S7 O8 1.411(4) . ?
S7 N10 1.580(6) . ?
N10 C11 1.450(8) . ?
N10 C12 1.454(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
S13 C14 1.760(5) . ?
C14 C19 1.372(9) . ?
C14 C15 1.389(9) . ?
C15 C16 1.395(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.331(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N101 C102 1.396(5) . ?
N101 C105 1.400(5) . ?
N101 S107 1.705(3) . ?
C102 N103 1.299(5) . ?
C102 S113 1.763(4) . ?
N103 C104 1.392(6) . ?
C104 C105 1.332(6) . ?
C104 H104 0.9300 . ?
C105 I106 2.085(4) . ?
S107 O108 1.411(4) . ?
S107 O109 1.415(3) . ?
S107 N110 1.572(4) . ?
N110 C111 1.464(7) . ?
N110 C112 1.484(7) . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
S113 C114 1.784(5) . ?
C114 C119 1.362(9) . ?
C114 C115 1.379(9) . ?
C115 C116 1.375(10) . ?
C115 H115 0.9300 . ?
C116 C117 1.382(12) . ?
C116 H116 0.9300 . ?
C117 C118 1.366(13) . ?
C117 H117 0.9300 . ?
C118 C119 1.385(9) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
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
C5 N1 C2 N3 1.9(5) . . . . ?
S7 N1 C2 N3 174.8(3) . . . . ?
C5 N1 C2 S13 -177.3(3) . . . . ?
S7 N1 C2 S13 -4.4(6) . . . . ?
N1 C2 N3 C4 -0.9(5) . . . . ?
S13 C2 N3 C4 178.3(4) . . . . ?
C2 N3 C4 C5 -0.5(6) . . . . ?
N3 C4 C5 N1 1.6(5) . . . . ?
N3 C4 C5 I6 -178.4(3) . . . . ?
C2 N1 C5 C4 -2.0(5) . . . . ?
S7 N1 C5 C4 -175.2(3) . . . . ?
C2 N1 C5 I6 178.0(3) . . . . ?
S7 N1 C5 I6 4.8(5) . . . . ?
C2 N1 S7 O9 11.3(5) . . . . ?
C5 N1 S7 O9 -177.1(4) . . . . ?
C2 N1 S7 O8 138.9(4) . . . . ?
C5 N1 S7 O8 -49.4(4) . . . . ?
C2 N1 S7 N10 -105.3(4) . . . . ?
C5 N1 S7 N10 66.3(4) . . . . ?
O9 S7 N10 C11 130.1(6) . . . . ?
O8 S7 N10 C11 -4.9(7) . . . . ?
N1 S7 N10 C11 -119.6(6) . . . . ?
O9 S7 N10 C12 -51.4(7) . . . . ?
O8 S7 N10 C12 173.6(6) . . . . ?
N1 S7 N10 C12 59.0(7) . . . . ?
N3 C2 S13 C14 -11.0(5) . . . . ?
N1 C2 S13 C14 168.1(4) . . . . ?
C2 S13 C14 C19 -75.5(5) . . . . ?
C2 S13 C14 C15 111.8(4) . . . . ?
C19 C14 C15 C16 1.4(9) . . . . ?
S13 C14 C15 C16 174.3(6) . . . . ?
C14 C15 C16 C17 -0.6(12) . . . . ?
C15 C16 C17 C18 0.3(14) . . . . ?
C16 C17 C18 C19 -0.8(13) . . . . ?
C15 C14 C19 C18 -1.9(9) . . . . ?
S13 C14 C19 C18 -174.4(5) . . . . ?
C17 C18 C19 C14 1.6(11) . . . . ?
C105 N101 C102 N103 -0.9(5) . . . . ?
S107 N101 C102 N103 178.3(3) . . . . ?
C105 N101 C102 S113 177.1(3) . . . . ?
S107 N101 C102 S113 -3.6(6) . . . . ?
N101 C102 N103 C104 0.7(6) . . . . ?
S113 C102 N103 C104 -177.3(4) . . . . ?
C102 N103 C104 C105 -0.1(6) . . . . ?
N103 C104 C105 N101 -0.4(6) . . . . ?
N103 C104 C105 I106 -178.4(3) . . . . ?
C102 N101 C105 C104 0.8(5) . . . . ?
S107 N101 C105 C104 -178.5(4) . . . . ?
C102 N101 C105 I106 178.8(3) . . . . ?
S107 N101 C105 I106 -0.5(6) . . . . ?
C102 N101 S107 O108 -132.5(4) . . . . ?
C105 N101 S107 O108 46.6(4) . . . . ?
C102 N101 S107 O109 -4.9(4) . . . . ?
C105 N101 S107 O109 174.2(4) . . . . ?
C102 N101 S107 N110 112.6(4) . . . . ?
C105 N101 S107 N110 -68.2(4) . . . . ?
O108 S107 N110 C111 5.3(5) . . . . ?
O109 S107 N110 C111 -130.3(4) . . . . ?
N101 S107 N110 C111 118.6(4) . . . . ?
O108 S107 N110 C112 -176.0(4) . . . . ?
O109 S107 N110 C112 48.4(5) . . . . ?
N101 S107 N110 C112 -62.7(4) . . . . ?
N103 C102 S113 C114 8.5(5) . . . . ?
N101 C102 S113 C114 -169.3(4) . . . . ?
C102 S113 C114 C119 -118.7(4) . . . . ?
C102 S113 C114 C115 67.4(5) . . . . ?
C119 C114 C115 C116 -0.8(10) . . . . ?
S113 C114 C115 C116 173.0(5) . . . . ?
C114 C115 C116 C117 1.5(11) . . . . ?
C115 C116 C117 C118 -1.1(12) . . . . ?
C116 C117 C118 C119 -0.1(12) . . . . ?
C115 C114 C119 C118 -0.4(9) . . . . ?
S113 C114 C119 C118 -174.5(5) . . . . ?
C117 C118 C119 C114 0.8(11) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 ChemSpider 30658740
