#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/37/2223756.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_2223756
loop_
_publ_author_name
'Umadevi, M.'
'Dhayalan, V.'
'Mohanakrishnan, A. K.'
'Chakkaravarthi, G.'
'Manivannan, V.'
_publ_section_title
N-[(3-Phenylsulfanyl-1-phenylsulfonyl-1H-indol-2-yl)methyl]propionamide
_journal_coeditor_code           GW2070
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2916
_journal_paper_doi               10.1107/S1600536809041518
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H22 N2 O3 S2'
_chemical_formula_moiety         'C24 H22 N2 O3 S2'
_chemical_formula_sum            'C24 H22 N2 O3 S2'
_chemical_formula_weight         450.56
_chemical_name_systematic
;
N-[(3-Phenylsulfanyl-1-phenylsulfonyl-1H-indol-2-
yl)methyl]propionamide
;
_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                 110.1470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9216(3)
_cell_length_b                   23.1856(6)
_cell_length_c                   9.4298(2)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.46
_cell_volume                     2241.74(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       'ω and φ'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26619
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.76
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²+0.7649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                3962
_reflns_number_total             5543
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gw2070.cif
_cod_data_source_block           I
_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 2.4.1 from
2010-06-29.

'_geom_hbond_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 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from
2010-06-29.

'_geom_hbond_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 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223756
_cod_database_fobs_code          2223756
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_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 0.35657(17) 0.09160(9) 0.2609(2) 0.0566(5) Uani d . 1 . .
C C2 0.3938(2) 0.03731(10) 0.3194(3) 0.0700(6) Uani d . 1 . .
H H2 0.3548 0.0203 0.3824 0.084 Uiso calc R 1 . .
C C3 0.4893(2) 0.00865(12) 0.2834(3) 0.0863(8) Uani d . 1 . .
H H3 0.5157 -0.0279 0.3226 0.104 Uiso calc R 1 . .
C C4 0.5455(2) 0.03392(15) 0.1901(4) 0.0951(9) Uani d . 1 . .
H H4 0.6101 0.0144 0.1660 0.114 Uiso calc R 1 . .
C C5 0.5080(3) 0.08729(16) 0.1321(4) 0.1013(9) Uani d . 1 . .
H H5 0.5466 0.1039 0.0683 0.122 Uiso calc R 1 . .
C C6 0.4135(2) 0.11678(12) 0.1672(3) 0.0823(7) Uani d . 1 . .
H H6 0.3882 0.1534 0.1280 0.099 Uiso calc R 1 . .
C C7 0.02638(16) 0.12894(7) 0.03684(18) 0.0424(4) Uani d . 1 . .
C C8 -0.08307(16) 0.09744(7) -0.02800(17) 0.0408(4) Uani d . 1 . .
C C9 -0.08564(16) 0.05099(7) 0.07163(18) 0.0400(4) Uani d . 1 . .
C C10 -0.17279(18) 0.00610(8) 0.0598(2) 0.0505(4) Uani d . 1 . .
H H10 -0.2475 0.0026 -0.0252 0.061 Uiso calc R 1 . .
C C11 -0.1468(2) -0.03292(9) 0.1756(3) 0.0603(5) Uani d . 1 . .
H H11 -0.2040 -0.0633 0.1690 0.072 Uiso calc R 1 . .
C C12 -0.0360(2) -0.02736(9) 0.3024(2) 0.0621(5) Uani d . 1 . .
H H12 -0.0205 -0.0543 0.3798 0.075 Uiso calc R 1 . .
C C13 0.0514(2) 0.01642(9) 0.3174(2) 0.0562(5) Uani d . 1 . .
H H13 0.1255 0.0197 0.4033 0.067 Uiso calc R 1 . .
C C14 0.02547(16) 0.05580(7) 0.19997(18) 0.0421(4) Uani d . 1 . .
C C15 -0.31688(17) 0.15356(8) -0.1635(2) 0.0486(4) Uani d . 1 . .
C C16 -0.2896(2) 0.18462(9) -0.0313(2) 0.0581(5) Uani d . 1 . .
H H16 -0.2073 0.1826 0.0426 0.070 Uiso calc R 1 . .
C C17 -0.3848(3) 0.21854(11) -0.0095(3) 0.0791(7) Uani d . 1 . .
H H17 -0.3663 0.2396 0.0794 0.095 Uiso calc R 1 . .
C C18 -0.5068(3) 0.22168(13) -0.1175(4) 0.0935(9) Uani d . 1 . .
H H18 -0.5709 0.2444 -0.1013 0.112 Uiso calc R 1 . .
C C19 -0.5334(2) 0.19155(13) -0.2483(4) 0.0920(8) Uani d . 1 . .
H H19 -0.6156 0.1942 -0.3222 0.110 Uiso calc R 1 . .
C C20 -0.4396(2) 0.15706(10) -0.2721(3) 0.0703(6) Uani d . 1 . .
H H20 -0.4589 0.1361 -0.3613 0.084 Uiso calc R 1 . .
C C21 0.0691(2) 0.18028(8) -0.0289(2) 0.0523(4) Uani d . 1 . .
H H21A 0.1634 0.1802 0.0017 0.063 Uiso calc R 1 . .
H H21B 0.0340 0.1777 -0.1382 0.063 Uiso calc R 1 . .
C C22 -0.0289(2) 0.27564(8) -0.0787(2) 0.0547(5) Uani d . 1 . .
C C23 -0.0686(3) 0.32715(9) -0.0106(2) 0.0770(7) Uani d . 1 . .
H H23A -0.0868 0.3150 0.0786 0.092 Uiso calc R 1 . .
H H23B 0.0043 0.3538 0.0219 0.092 Uiso calc R 1 . .
C C24 -0.1833(3) 0.35801(12) -0.1114(3) 0.0908(8) Uani d . 1 . .
H H24A -0.1677 0.3693 -0.2016 0.136 Uiso calc R 1 . .
H H24B -0.1990 0.3917 -0.0610 0.136 Uiso calc R 1 . .
H H24C -0.2581 0.3331 -0.1374 0.136 Uiso calc R 1 . .
N N1 0.09434(14) 0.10500(6) 0.17978(16) 0.0455(3) Uani d . 1 . .
N N2 0.02720(17) 0.23387(6) 0.01795(16) 0.0538(4) Uani d . 1 . .
H H2A 0.0391 0.2389 0.1121 0.065 Uiso calc R 1 . .
O O1 0.23581(16) 0.10952(8) 0.44854(16) 0.0793(5) Uani d . 1 . .
O O2 0.24265(16) 0.18788(7) 0.2755(2) 0.0806(5) Uani d . 1 . .
O O3 -0.04305(18) 0.27293(7) -0.21278(15) 0.0766(5) Uani d . 1 . .
S S1 0.23448(5) 0.12841(2) 0.30516(6) 0.05906(16) Uani d . 1 . .
S S2 -0.20032(5) 0.10989(2) -0.20547(5) 0.05258(14) 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 0.0000 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'
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 . . 120.6(2) ?
C6 C1 S1 . . 119.78(18) ?
C2 C1 S1 . . 119.61(18) ?
C3 C2 C1 . . 119.2(2) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C4 C3 C2 . . 120.0(3) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.4(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 119.2(3) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
C8 C7 N1 . . 108.15(15) ?
C8 C7 C21 . . 126.70(16) ?
N1 C7 C21 . . 125.15(15) ?
C7 C8 C9 . . 108.81(14) ?
C7 C8 S2 . . 125.86(14) ?
C9 C8 S2 . . 125.31(13) ?
C10 C9 C14 . . 119.86(16) ?
C10 C9 C8 . . 132.61(16) ?
C14 C9 C8 . . 107.52(15) ?
C11 C10 C9 . . 118.87(18) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C10 C11 C12 . . 120.43(19) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C13 C12 C11 . . 122.05(18) ?
C13 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
C12 C13 C14 . . 117.57(18) ?
C12 C13 H13 . . 121.2 ?
C14 C13 H13 . . 121.2 ?
C13 C14 C9 . . 121.21(17) ?
C13 C14 N1 . . 131.79(16) ?
C9 C14 N1 . . 107.00(14) ?
C16 C15 C20 . . 119.43(19) ?
C16 C15 S2 . . 123.45(14) ?
C20 C15 S2 . . 117.10(16) ?
C17 C16 C15 . . 119.7(2) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C18 C17 C16 . . 120.7(2) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C19 C18 C17 . . 119.8(2) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C18 C19 C20 . . 120.5(2) ?
C18 C19 H19 . . 119.7 ?
C20 C19 H19 . . 119.7 ?
C19 C20 C15 . . 120.0(2) ?
C19 C20 H20 . . 120.0 ?
C15 C20 H20 . . 120.0 ?
N2 C21 C7 . . 112.51(15) ?
N2 C21 H21A . . 109.1 ?
C7 C21 H21A . . 109.1 ?
N2 C21 H21B . . 109.1 ?
C7 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.8 ?
O3 C22 N2 . . 122.52(18) ?
O3 C22 C23 . . 122.38(18) ?
N2 C22 C23 . . 115.06(16) ?
C24 C23 C22 . . 114.89(19) ?
C24 C23 H23A . . 108.5 ?
C22 C23 H23A . . 108.5 ?
C24 C23 H23B . . 108.5 ?
C22 C23 H23B . . 108.5 ?
H23A C23 H23B . . 107.5 ?
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 ?
C7 N1 C14 . . 108.48(13) ?
C7 N1 S1 . . 126.97(12) ?
C14 N1 S1 . . 124.54(12) ?
C22 N2 C21 . . 122.54(15) ?
C22 N2 H2A . . 118.7 ?
C21 N2 H2A . . 118.7 ?
O2 S1 O1 . . 120.59(11) ?
O2 S1 N1 . . 106.35(9) ?
O1 S1 N1 . . 106.31(9) ?
O2 S1 C1 . . 108.84(11) ?
O1 S1 C1 . . 108.57(10) ?
N1 S1 C1 . . 105.10(8) ?
C8 S2 C15 . . 103.06(8) ?
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 . 1.374(3) ?
C1 C2 . 1.378(3) ?
C1 S1 . 1.750(2) ?
C2 C3 . 1.374(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.366(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.358(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.370(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.354(2) ?
C7 N1 . 1.410(2) ?
C7 C21 . 1.489(3) ?
C8 C9 . 1.436(2) ?
C8 S2 . 1.7457(16) ?
C9 C10 . 1.389(2) ?
C9 C14 . 1.392(2) ?
C10 C11 . 1.370(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.383(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.367(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.388(2) ?
C13 H13 . 0.9300 ?
C14 N1 . 1.415(2) ?
C15 C16 . 1.380(3) ?
C15 C20 . 1.381(3) ?
C15 S2 . 1.7748(19) ?
C16 C17 . 1.374(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.372(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.358(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.378(4) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 N2 . 1.445(2) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 O3 . 1.222(2) ?
C22 N2 . 1.326(2) ?
C22 C23 . 1.489(3) ?
C23 C24 . 1.472(3) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
N1 S1 . 1.6699(14) ?
N2 H2A . 0.8600 ?
O1 S1 . 1.4165(17) ?
O2 S1 . 1.4159(17) ?
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
_geom_hbond_publ_flag
N2 H2A O2 . 0.86 2.52 2.939(2) 111 y
C6 H6 O2 . 0.93 2.57 2.925(3) 103 y
C13 H13 O1 . 0.93 2.37 2.921(3) 118 y
C21 H21A O2 . 0.97 2.43 2.849(3) 106 y
C21 H21B O3 . 0.97 2.38 2.767(2) 103 y
C18 H18 O2 4_465 0.93 2.52 3.317(3) 144 y
N2 H2A O3 4_566 0.86 2.15 2.899(2) 145 y
C16 H16 O3 4_566 0.93 2.60 3.416(3) 147 y
C10 H10 Cg2 1_655 0.93 2.81 3.658(2) 152 y
C5 H5 Cg4 3 0.93 2.91 3.788(4) 158 y
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(3) ?
S1 C1 C2 C3 . . . . 179.69(18) ?
C1 C2 C3 C4 . . . . -0.4(4) ?
C2 C3 C4 C5 . . . . 0.0(4) ?
C3 C4 C5 C6 . . . . 0.4(5) ?
C4 C5 C6 C1 . . . . -0.4(5) ?
C2 C1 C6 C5 . . . . 0.0(4) ?
S1 C1 C6 C5 . . . . -179.3(2) ?
N1 C7 C8 C9 . . . . -1.67(18) ?
C21 C7 C8 C9 . . . . 178.66(16) ?
N1 C7 C8 S2 . . . . 179.76(12) ?
C21 C7 C8 S2 . . . . 0.1(3) ?
C7 C8 C9 C10 . . . . -178.64(17) ?
S2 C8 C9 C10 . . . . -0.1(3) ?
C7 C8 C9 C14 . . . . 0.63(18) ?
S2 C8 C9 C14 . . . . 179.21(12) ?
C14 C9 C10 C11 . . . . -0.3(2) ?
C8 C9 C10 C11 . . . . 178.90(17) ?
C9 C10 C11 C12 . . . . 0.4(3) ?
C10 C11 C12 C13 . . . . -0.2(3) ?
C11 C12 C13 C14 . . . . -0.1(3) ?
C12 C13 C14 C9 . . . . 0.2(3) ?
C12 C13 C14 N1 . . . . -179.87(18) ?
C10 C9 C14 C13 . . . . 0.0(2) ?
C8 C9 C14 C13 . . . . -179.39(15) ?
C10 C9 C14 N1 . . . . -179.96(14) ?
C8 C9 C14 N1 . . . . 0.66(17) ?
C20 C15 C16 C17 . . . . 0.0(3) ?
S2 C15 C16 C17 . . . . 178.35(17) ?
C15 C16 C17 C18 . . . . 0.2(4) ?
C16 C17 C18 C19 . . . . -0.8(4) ?
C17 C18 C19 C20 . . . . 1.1(5) ?
C18 C19 C20 C15 . . . . -0.9(4) ?
C16 C15 C20 C19 . . . . 0.3(3) ?
S2 C15 C20 C19 . . . . -178.15(19) ?
C8 C7 C21 N2 . . . . 93.9(2) ?
N1 C7 C21 N2 . . . . -85.7(2) ?
O3 C22 C23 C24 . . . . 32.6(4) ?
N2 C22 C23 C24 . . . . -149.7(2) ?
C8 C7 N1 C14 . . . . 2.10(18) ?
C21 C7 N1 C14 . . . . -178.23(15) ?
C8 C7 N1 S1 . . . . -179.39(12) ?
C21 C7 N1 S1 . . . . 0.3(2) ?
C13 C14 N1 C7 . . . . 178.38(18) ?
C9 C14 N1 C7 . . . . -1.68(17) ?
C13 C14 N1 S1 . . . . -0.2(3) ?
C9 C14 N1 S1 . . . . 179.76(12) ?
O3 C22 N2 C21 . . . . -3.8(3) ?
C23 C22 N2 C21 . . . . 178.51(19) ?
C7 C21 N2 C22 . . . . -132.61(19) ?
C7 N1 S1 O2 . . . . 25.25(18) ?
C14 N1 S1 O2 . . . . -156.46(14) ?
C7 N1 S1 O1 . . . . 154.92(15) ?
C14 N1 S1 O1 . . . . -26.79(16) ?
C7 N1 S1 C1 . . . . -90.08(16) ?
C14 N1 S1 C1 . . . . 88.21(15) ?
C6 C1 S1 O2 . . . . -19.4(2) ?
C2 C1 S1 O2 . . . . 161.21(16) ?
C6 C1 S1 O1 . . . . -152.42(18) ?
C2 C1 S1 O1 . . . . 28.22(19) ?
C6 C1 S1 N1 . . . . 94.15(19) ?
C2 C1 S1 N1 . . . . -85.20(17) ?
C7 C8 S2 C15 . . . . -93.53(16) ?
C9 C8 S2 C15 . . . . 88.13(15) ?
C16 C15 S2 C8 . . . . 20.21(18) ?
C20 C15 S2 C8 . . . . -161.43(16) ?
loop_
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1 ChemSpider 24743529
