#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/96/2209616.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_2209616
loop_
_publ_author_name
'Cao, Xiu-Fang'
'Lu, Wen-Chang'
'Yu, Guang-Ao'
'Liu, Sheng-Hua'
'Meng, Xiang-Gao'
_publ_section_title
(+)-N-[(3S)-3-(2,4-Dichlorophenyl-4-methyl)pentanoyl]bornane-10,2-sultam
_journal_coeditor_code           OB2025
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3069
_journal_page_last               o3070
_journal_paper_doi               10.1107/S1600536806023816
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H29 Cl2 N O3 S'
_chemical_formula_moiety         'C22 H29 Cl2 N O3 S'
_chemical_formula_sum            'C22 H29 Cl2 N O3 S'
_chemical_formula_weight         458.42
_chemical_name_systematic
;
N-[(3S)-3-(2,4-dichlorophenyl-4-methyl)pentanoyl]bornane-10,2-sultam
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.134(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8570(9)
_cell_length_b                   16.6100(19)
_cell_length_c                   8.9443(10)
_cell_measurement_reflns_used    4065
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.29
_cell_volume                     1158.2(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5917
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.248
_refine_ls_abs_structure_details 'Flack (1983), 1860 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0422
_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)+(0.081P)²+0.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                4024
_reflns_number_total             4227
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob2025.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2209616
_cod_database_fobs_code          2209616
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C C1 0.4384(7) 0.2698(3) 0.2065(5) 0.0707(12) Uani d . 1
H H1A 0.4272 0.3028 0.1177 0.106 Uiso calc R 1
H H1B 0.5396 0.2852 0.2716 0.106 Uiso calc R 1
H H1C 0.3395 0.2768 0.2583 0.106 Uiso calc R 1
C C2 0.6206(5) 0.1744(4) 0.0902(5) 0.0746(12) Uani d . 1
H H2A 0.6191 0.2117 0.0081 0.112 Uiso calc R 1
H H2B 0.6306 0.1206 0.0534 0.112 Uiso calc R 1
H H2C 0.7165 0.1860 0.1644 0.112 Uiso calc R 1
C C3 0.4526(4) 0.1824(2) 0.1621(3) 0.0504(7) Uani d . 1
C C4 0.4373(4) 0.1200(2) 0.2891(3) 0.0406(6) Uani d . 1
C C5 0.4422(5) 0.0402(2) 0.2030(4) 0.0540(8) Uani d . 1
H H5A 0.3917 -0.0032 0.2551 0.065 Uiso calc R 1
H H5B 0.5587 0.0258 0.1887 0.065 Uiso calc R 1
C C6 0.3336(5) 0.0595(3) 0.0509(4) 0.0621(10) Uani d . 1
H H6A 0.3981 0.0494 -0.0329 0.075 Uiso calc R 1
H H6B 0.2293 0.0276 0.0377 0.075 Uiso calc R 1
C C7 0.2932(5) 0.1493(2) 0.0642(3) 0.0547(9) Uani d . 1
H H7 0.2657 0.1769 -0.0327 0.066 Uiso calc R 1
C C8 0.1529(4) 0.1568(3) 0.1708(3) 0.0537(9) Uani d . 1
H H8A 0.1139 0.2120 0.1771 0.064 Uiso calc R 1
H H8B 0.0554 0.1225 0.1385 0.064 Uiso calc R 1
C C9 0.2494(4) 0.12827(19) 0.3220(3) 0.0386(6) Uani d . 1
H H9 0.2057 0.0755 0.3482 0.046 Uiso calc R 1
C C10 0.5539(4) 0.1274(3) 0.4362(4) 0.0517(8) Uani d . 1
H H10A 0.6565 0.1572 0.4211 0.062 Uiso calc R 1
H H10B 0.5879 0.0744 0.4746 0.062 Uiso calc R 1
C C11 0.0963(4) 0.20595(18) 0.5010(3) 0.0377(6) Uani d . 1
C C12 0.1022(4) 0.25659(19) 0.6429(3) 0.0403(6) Uani d . 1
H H12A 0.2175 0.2772 0.6694 0.048 Uiso calc R 1
H H12B 0.0746 0.2230 0.7253 0.048 Uiso calc R 1
C C13 -0.0232(4) 0.32681(18) 0.6222(4) 0.0403(6) Uani d . 1
H H13 -0.1370 0.3044 0.5891 0.048 Uiso calc R 1
C C14 -0.0344(5) 0.3726(2) 0.7741(4) 0.0496(7) Uani d . 1
H H14 -0.1076 0.4198 0.7499 0.060 Uiso calc R 1
C C15 0.1352(7) 0.4033(4) 0.8474(6) 0.0900(16) Uani d . 1
H H15A 0.1201 0.4289 0.9411 0.135 Uiso calc R 1
H H15B 0.1803 0.4415 0.7820 0.135 Uiso calc R 1
H H15C 0.2138 0.3591 0.8661 0.135 Uiso calc R 1
C C16 -0.1232(7) 0.3205(3) 0.8814(5) 0.0791(14) Uani d . 1
H H16A -0.0572 0.2726 0.9051 0.119 Uiso calc R 1
H H16B -0.2356 0.3062 0.8343 0.119 Uiso calc R 1
H H16C -0.1328 0.3501 0.9722 0.119 Uiso calc R 1
C C17 0.0174(4) 0.38657(17) 0.5024(3) 0.0364(6) Uani d . 1
C C18 -0.1096(3) 0.43590(18) 0.4267(3) 0.0383(6) Uani d . 1
C C19 -0.0780(4) 0.4944(2) 0.3262(3) 0.0417(6) Uani d . 1
H H19 -0.1660 0.5268 0.2804 0.050 Uiso calc R 1
C C20 0.0880(4) 0.50393(19) 0.2947(3) 0.0431(7) Uani d . 1
C C21 0.2186(4) 0.4555(2) 0.3602(4) 0.0445(7) Uani d . 1
H H21 0.3294 0.4612 0.3351 0.053 Uiso calc R 1
C C22 0.1822(4) 0.3984(2) 0.4638(4) 0.0447(7) Uani d . 1
H H22 0.2711 0.3666 0.5097 0.054 Uiso calc R 1
Cl Cl1 -0.32199(9) 0.42358(5) 0.46046(11) 0.0537(2) Uani d . 1
Cl Cl2 0.13536(13) 0.57959(6) 0.17132(12) 0.0627(3) Uani d . 1
N N1 0.2497(3) 0.18341(17) 0.4509(2) 0.0368(5) Uani d . 1
O O1 0.4158(3) 0.12895(18) 0.6908(3) 0.0556(6) Uani d . 1
O O2 0.5021(3) 0.25862(17) 0.5983(3) 0.0617(7) Uani d . 1
O O3 -0.0371(3) 0.18596(18) 0.4290(3) 0.0559(6) Uani d . 1
S S1 0.43826(8) 0.17898(4) 0.56627(7) 0.03786(18) 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'
Cl Cl 0.1484 0.1585 '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_publ_flag
C3 C1 H1A 109.5 ?
C3 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C3 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C3 C2 H2A 109.5 ?
C3 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
C3 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C1 C3 C7 114.3(3) ?
C1 C3 C2 106.6(4) ?
C7 C3 C2 114.2(3) ?
C1 C3 C4 115.7(3) ?
C7 C3 C4 92.6(3) ?
C2 C3 C4 113.3(3) ?
C10 C4 C5 117.2(3) ?
C10 C4 C9 108.5(2) ?
C5 C4 C9 104.9(3) ?
C10 C4 C3 119.2(3) ?
C5 C4 C3 101.5(3) ?
C9 C4 C3 104.0(2) ?
C4 C5 C6 102.6(3) ?
C4 C5 H5A 111.2 ?
C6 C5 H5A 111.2 ?
C4 C5 H5B 111.2 ?
C6 C5 H5B 111.2 ?
H5A C5 H5B 109.2 ?
C7 C6 C5 103.3(3) ?
C7 C6 H6A 111.1 ?
C5 C6 H6A 111.1 ?
C7 C6 H6B 111.1 ?
C5 C6 H6B 111.1 ?
H6A C6 H6B 109.1 ?
C6 C7 C3 103.3(3) ?
C6 C7 C8 107.2(3) ?
C3 C7 C8 102.3(3) ?
C6 C7 H7 114.3 ?
C3 C7 H7 114.3 ?
C8 C7 H7 114.3 ?
C9 C8 C7 101.8(2) ?
C9 C8 H8A 111.4 ?
C7 C8 H8A 111.4 ?
C9 C8 H8B 111.4 ?
C7 C8 H8B 111.4 ?
H8A C8 H8B 109.3 ?
N1 C9 C8 116.6(3) ?
N1 C9 C4 107.2(2) ?
C8 C9 C4 103.8(2) ?
N1 C9 H9 109.6 ?
C8 C9 H9 109.6 ?
C4 C9 H9 109.6 ?
C4 C10 S1 107.7(2) yes
C4 C10 H10A 110.2 ?
S1 C10 H10A 110.2 ?
C4 C10 H10B 110.2 ?
S1 C10 H10B 110.2 ?
H10A C10 H10B 108.5 ?
O3 C11 N1 119.0(3) ?
O3 C11 C12 122.2(3) ?
N1 C11 C12 118.8(3) ?
C11 C12 C13 111.7(2) ?
C11 C12 H12A 109.3 ?
C13 C12 H12A 109.3 ?
C11 C12 H12B 109.3 ?
C13 C12 H12B 109.3 ?
H12A C12 H12B 107.9 ?
C12 C13 C17 113.3(2) ?
C12 C13 C14 111.8(3) ?
C17 C13 C14 109.4(2) ?
C12 C13 H13 107.4 ?
C17 C13 H13 107.4 ?
C14 C13 H13 107.4 ?
C15 C14 C16 111.7(4) no
C15 C14 C13 113.7(3) no
C16 C14 C13 110.5(3) no
C15 C14 H14 106.9 ?
C16 C14 H14 106.9 ?
C13 C14 H14 106.9 ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C14 C16 H16A 109.5 ?
C14 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C14 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C22 C17 C18 115.2(3) ?
C22 C17 C13 123.3(3) ?
C18 C17 C13 121.5(2) ?
C19 C18 C17 123.8(3) ?
C19 C18 Cl1 116.9(2) ?
C17 C18 Cl1 119.2(2) ?
C18 C19 C20 118.0(3) ?
C18 C19 H19 121.0 ?
C20 C19 H19 121.0 ?
C21 C20 C19 121.4(3) ?
C21 C20 Cl2 119.0(2) ?
C19 C20 Cl2 119.6(2) ?
C20 C21 C22 118.8(3) ?
C20 C21 H21 120.6 ?
C22 C21 H21 120.6 ?
C21 C22 C17 122.7(3) ?
C21 C22 H22 118.7 ?
C17 C22 H22 118.7 ?
C11 N1 C9 120.2(2) ?
C11 N1 S1 122.81(19) ?
C9 N1 S1 111.45(18) ?
O1 S1 O2 117.32(16) ?
O1 S1 N1 108.58(13) ?
O2 S1 N1 109.84(14) ?
O1 S1 C10 110.73(17) ?
O2 S1 C10 112.39(18) ?
N1 S1 C10 95.79(13) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C3 1.512(6) ?
C1 H1A 0.9600 ?
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
C2 C3 1.544(5) ?
C2 H2A 0.9600 ?
C2 H2B 0.9600 ?
C2 H2C 0.9600 ?
C3 C7 1.538(5) ?
C3 C4 1.554(4) ?
C4 C10 1.512(4) ?
C4 C5 1.535(5) ?
C4 C9 1.547(4) ?
C5 C6 1.546(5) ?
C5 H5A 0.9700 ?
C5 H5B 0.9700 ?
C6 C7 1.534(6) ?
C6 H6A 0.9700 ?
C6 H6B 0.9700 ?
C7 C8 1.550(5) ?
C7 H7 0.9800 ?
C8 C9 1.541(4) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 N1 1.472(4) yes
C9 H9 0.9800 ?
C10 S1 1.783(3) yes
C10 H10A 0.9700 ?
C10 H10B 0.9700 ?
C11 O3 1.207(4) yes
C11 N1 1.389(4) yes
C11 C12 1.519(4) ?
C12 C13 1.523(4) ?
C12 H12A 0.9700 ?
C12 H12B 0.9700 ?
C13 C17 1.523(4) ?
C13 C14 1.569(4) ?
C13 H13 0.9800 ?
C14 C15 1.499(6) ?
C14 C16 1.524(6) ?
C14 H14 0.9800 ?
C15 H15A 0.9600 ?
C15 H15B 0.9600 ?
C15 H15C 0.9600 ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C17 C22 1.394(4) ?
C17 C18 1.399(4) ?
C18 C19 1.368(4) ?
C18 Cl1 1.744(3) yes
C19 C20 1.377(4) ?
C19 H19 0.9300 ?
C20 C21 1.376(4) ?
C20 Cl2 1.743(3) yes
C21 C22 1.380(4) ?
C21 H21 0.9300 ?
C22 H22 0.9300 ?
N1 S1 1.699(2) yes
O1 S1 1.418(2) yes
O2 S1 1.431(3) yes
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
C10 H10A O3 1_655 0.97 2.45 3.366(4) 158.0
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
C1 C3 C4 C10 -54.0(4) ?
C7 C3 C4 C10 -172.7(3) ?
C2 C3 C4 C10 69.5(4) ?
C1 C3 C4 C5 175.6(3) ?
C7 C3 C4 C5 57.0(3) ?
C2 C3 C4 C5 -60.9(4) ?
C1 C3 C4 C9 66.9(4) ?
C7 C3 C4 C9 -51.8(3) ?
C2 C3 C4 C9 -169.6(3) ?
C10 C4 C5 C6 -171.0(3) ?
C9 C4 C5 C6 68.7(3) ?
C3 C4 C5 C6 -39.3(3) ?
C4 C5 C6 C7 4.6(4) yes
C5 C6 C7 C3 32.2(4) ?
C5 C6 C7 C8 -75.3(3) ?
C1 C3 C7 C6 -174.1(3) ?
C2 C3 C7 C6 62.8(4) ?
C4 C3 C7 C6 -54.3(3) ?
C1 C3 C7 C8 -62.8(4) ?
C2 C3 C7 C8 174.0(4) ?
C4 C3 C7 C8 57.0(3) ?
C6 C7 C8 C9 66.3(3) ?
C3 C7 C8 C9 -42.0(4) ?
C7 C8 C9 N1 125.5(3) ?
C7 C8 C9 C4 7.9(3) yes
C10 C4 C9 N1 32.1(4) yes
C5 C4 C9 N1 158.0(2) ?
C3 C4 C9 N1 -95.7(3) ?
C10 C4 C9 C8 156.1(3) ?
C5 C4 C9 C8 -78.0(3) ?
C3 C4 C9 C8 28.3(3) ?
C5 C4 C10 S1 -140.1(3) ?
C9 C4 C10 S1 -21.7(4) yes
C3 C4 C10 S1 96.9(3) ?
O3 C11 C12 C13 -44.8(4) ?
N1 C11 C12 C13 133.8(3) ?
C11 C12 C13 C17 -63.1(3) ?
C11 C12 C13 C14 172.7(2) yes
C12 C13 C14 C15 56.6(4) no
C17 C13 C14 C15 -69.7(4) ?
C12 C13 C14 C16 -69.8(4) no
C17 C13 C14 C16 163.9(3) ?
C12 C13 C17 C22 -26.9(4) yes
C14 C13 C17 C22 98.5(3) ?
C12 C13 C17 C18 155.5(3) ?
C14 C13 C17 C18 -79.1(3) no
C22 C17 C18 C19 -2.6(4) ?
C13 C17 C18 C19 175.2(3) ?
C22 C17 C18 Cl1 177.5(2) ?
C13 C17 C18 Cl1 -4.7(4) ?
C17 C18 C19 C20 1.7(5) ?
Cl1 C18 C19 C20 -178.4(2) ?
C18 C19 C20 C21 0.9(5) ?
C18 C19 C20 Cl2 -178.2(2) ?
C19 C20 C21 C22 -2.5(5) ?
Cl2 C20 C21 C22 176.7(3) ?
C20 C21 C22 C17 1.5(5) ?
C18 C17 C22 C21 1.0(5) ?
C13 C17 C22 C21 -176.8(3) ?
O3 C11 N1 C9 -7.0(4) ?
C12 C11 N1 C9 174.4(3) ?
O3 C11 N1 S1 -158.5(3) ?
C12 C11 N1 S1 22.9(4) ?
C8 C9 N1 C11 60.7(4) ?
C4 C9 N1 C11 176.4(3) ?
C8 C9 N1 S1 -144.8(2) ?
C4 C9 N1 S1 -29.1(3) yes
C11 N1 S1 O1 54.2(3) ?
C9 N1 S1 O1 -99.5(2) ?
C11 N1 S1 O2 -75.3(3) ?
C9 N1 S1 O2 131.0(2) ?
C11 N1 S1 C10 168.4(3) ?
C9 N1 S1 C10 14.7(2) yes
C4 C10 S1 O1 117.2(3) ?
C4 C10 S1 O2 -109.5(3) ?
C4 C10 S1 N1 4.8(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21179089
