#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/56/2005620.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_2005620
loop_
_publ_author_name
'Clegg, W.'
'Elsegood, M. R. J.'
'Jackson, R. F. W.'
'Bailey, P. L.'
'Briggs, A. D.'
_publ_section_title
;
 A Sulfoximidooxirane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2781
_journal_page_last               2783
_journal_paper_doi               10.1107/S0108270196010141
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H17 N O4 S2'
_chemical_formula_weight         351.43
_chemical_name_systematic
;
 S-(trans-3-methyloxiran-2-yl)-S-phenyl-N-(p-tolylsulfonyl)sulfoximide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.59(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.149(8)
_cell_length_b                   12.969(8)
_cell_length_c                   17.075(9)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.35
_cell_measurement_theta_min      10.71
_cell_volume                     3348(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device
'Stoe-Siemens diffractometer with Cryostream cooler (Cosier & Glazer, 1986)'
_diffrn_measurement_method
'ω/θ scans with on-line profile fitting (Clegg, 1981)'
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5738
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .295
_refine_diff_density_min         -.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    'H atoms riding (see text)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         0.037
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0223P)²+3.8537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1242
_refine_ls_wR_factor_obs         0.0967
_reflns_number_observed          3528
_reflns_number_total             5265
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            fg1221.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0223P)^2^+3.8537P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0223P)^2^+3.8537P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3348.(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
S101 1 0.90401(5) 0.20906(6) 0.70495(5) 0.0297(2) Uani d . S
S102 1 1.07784(5) 0.14941(6) 0.77364(5) 0.0300(2) Uani d . S
N1 1 0.9991(2) 0.2311(2) 0.7678(2) 0.0315(6) Uani d . N
O101 1 0.8367(2) 0.3060(2) 0.8049(2) 0.0604(8) Uani d . O
O102 1 0.86132(15) 0.1122(2) 0.70824(15) 0.0365(6) Uani d . O
O103 1 1.0529(2) 0.0832(2) 0.70164(15) 0.0398(6) Uani d . O
O104 1 1.15732(15) 0.2086(2) 0.7923(2) 0.0408(6) Uani d . O
C101 1 0.8455(2) 0.3149(3) 0.7274(2) 0.0333(8) Uani d . C
H101 1 0.8578 0.3851 0.7099 0.040 Uiso calc R H
C102 1 0.7575(2) 0.2958(3) 0.7296(2) 0.0430(9) Uani d . C
H102 1 0.7336 0.2245 0.7148 0.052 Uiso calc R H
C103 1 0.6913(3) 0.3799(3) 0.7147(3) 0.0522(11) Uani d . C
H10A 1 0.6574 0.3706 0.7518 0.078 Uiso calc R H
H10B 1 0.6512 0.3779 0.6563 0.078 Uiso calc R H
H10C 1 0.7218 0.4465 0.7262 0.078 Uiso calc R H
C104 1 0.8953(2) 0.2361(3) 0.6011(2) 0.0315(8) Uani d . C
C105 1 0.8413(2) 0.1736(3) 0.5373(2) 0.0390(9) Uani d . C
H105 1 0.8124 0.1154 0.5496 0.047 Uiso calc R H
C106 1 0.8309(3) 0.1983(3) 0.4558(2) 0.0453(9) Uani d . C
H106 1 0.7938 0.1568 0.4115 0.054 Uiso calc R H
C107 1 0.8733(2) 0.2825(3) 0.4376(2) 0.0456(10) Uani d . C
H107 1 0.8658 0.2984 0.3811 0.055 Uiso calc R H
C108 1 0.9266(3) 0.3432(3) 0.5015(2) 0.0474(10) Uani d . C
H108 1 0.9558 0.4010 0.4889 0.057 Uiso calc R H
C109 1 0.9381(2) 0.3212(3) 0.5838(2) 0.0431(9) Uani d . C
H109 1 0.9747 0.3635 0.6278 0.052 Uiso calc R H
C110 1 1.0897(2) 0.0713(3) 0.8617(2) 0.0277(7) Uani d . C
C111 1 1.0333(2) -0.0123(3) 0.8522(2) 0.0366(8) Uani d . C
H111 1 0.9862 -0.0238 0.8007 0.044 Uiso calc R H
C112 1 1.0469(2) -0.0787(3) 0.9192(2) 0.0408(9) Uani d . C
H112 1 1.0092 -0.1368 0.9127 0.049 Uiso calc R H
C113 1 1.1137(2) -0.0627(3) 0.9952(2) 0.0383(8) Uani d . C
C114 1 1.1688(2) 0.0221(3) 1.0027(2) 0.0428(9) Uani d . C
H114 1 1.2155 0.0343 1.0543 0.051 Uiso calc R H
C115 1 1.1571(2) 0.0890(3) 0.9366(2) 0.0367(8) Uani d . C
H115 1 1.1953 0.1466 0.9428 0.044 Uiso calc R H
C116 1 1.1265(3) -0.1351(3) 1.0670(2) 0.0491(10) Uani d . C
H11A 1 1.0756 -0.1303 1.0854 0.074 Uiso calc R H
H11B 1 1.1805 -0.1164 1.1134 0.074 Uiso calc R H
H11C 1 1.1318 -0.2058 1.0492 0.074 Uiso calc R H
S201 1 0.59601(5) 0.94923(6) 0.28797(5) 0.0292(2) Uani d . S
S202 1 0.42287(5) 0.88659(7) 0.23764(6) 0.0336(2) Uani d . S
N2 1 0.4970(2) 0.9711(2) 0.2356(2) 0.0324(6) Uani d . N
O201 1 0.6387(2) 1.0363(2) 0.16655(15) 0.0423(6) Uani d . O
O202 1 0.6354(2) 0.8511(2) 0.28124(15) 0.0369(6) Uani d . O
O203 1 0.4501(2) 0.8293(2) 0.31461(15) 0.0422(6) Uani d . O
O204 1 0.3412(2) 0.9425(2) 0.2145(2) 0.0458(7) Uani d . O
C201 1 0.6467(2) 1.0511(3) 0.2512(2) 0.0304(7) Uani d . C
H201 1 0.6390 1.1228 0.2691 0.036 Uiso calc R H
C202 1 0.7264(2) 1.0294(3) 0.2313(2) 0.0357(8) Uani d . C
H202 1 0.7516 0.9585 0.2450 0.043 Uiso calc R H
C203 1 0.7901(2) 1.1124(3) 0.2312(3) 0.0447(9) Uani d . C
H20A 1 0.8095 1.1028 0.1834 0.067 Uiso calc R H
H20B 1 0.8414 1.1092 0.2832 0.067 Uiso calc R H
H20C 1 0.7613 1.1797 0.2270 0.067 Uiso calc R H
C204 1 0.6171(2) 0.9784(3) 0.3940(2) 0.0325(8) Uani d . C
C205 1 0.6716(2) 0.9126(3) 0.4544(2) 0.0420(9) Uani d . C
H205 1 0.6980 0.8544 0.4389 0.050 Uiso calc R H
C206 1 0.6866(3) 0.9336(4) 0.5378(3) 0.0534(11) Uani d . C
H206 1 0.7236 0.8893 0.5799 0.064 Uiso calc R H
C207 1 0.6484(3) 1.0181(4) 0.5599(3) 0.0521(11) Uani d . C
H207 1 0.6589 1.0317 0.6173 0.062 Uiso calc R H
C208 1 0.5951(3) 1.0829(4) 0.4997(3) 0.0544(11) Uani d . C
H208 1 0.5693 1.1413 0.5158 0.065 Uiso calc R H
C209 1 0.5783(2) 1.0644(3) 0.4155(2) 0.0446(9) Uani d . C
H209 1 0.5414 1.1091 0.3737 0.054 Uiso calc R H
C210 1 0.4151(2) 0.8007(3) 0.1551(2) 0.0305(7) Uani d . C
C211 1 0.4568(2) 0.7064(3) 0.1719(2) 0.0350(8) Uani d . C
H211 1 0.4910 0.6877 0.2278 0.042 Uiso calc R H
C212 1 0.4484(2) 0.6389(3) 0.1065(2) 0.0397(9) Uani d . C
H212 1 0.4758 0.5731 0.1181 0.048 Uiso calc R H
C213 1 0.4009(2) 0.6662(3) 0.0248(2) 0.0430(9) Uani d . C
C214 1 0.3615(3) 0.7631(3) 0.0093(2) 0.0462(10) Uani d . C
H214 1 0.3296 0.7834 -0.0467 0.055 Uiso calc R H
C215 1 0.3678(2) 0.8305(3) 0.0740(2) 0.0427(9) Uani d . C
H215 1 0.3401 0.8962 0.0628 0.051 Uiso calc R H
C216 1 0.3935(3) 0.5948(4) -0.0466(3) 0.0681(14) Uani d . C
H21A 1 0.3462 0.6188 -0.0971 0.102 Uiso calc R H
H21B 1 0.3798 0.5250 -0.0327 0.102 Uiso calc R H
H21C 1 0.4497 0.5940 -0.0565 0.102 Uiso calc R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .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
_geom_angle_publ_flag
O102 S101 N1 120.04(15) ?
O102 S101 C104 110.0(2) ?
N1 S101 C104 111.5(2) ?
O102 S101 C101 111.4(2) ?
N1 S101 C101 100.3(2) ?
C104 S101 C101 101.7(2) ?
O104 S102 O103 118.1(2) ?
O104 S102 N1 106.5(2) ?
O103 S102 N1 110.98(15) ?
O104 S102 C110 107.3(2) ?
O103 S102 C110 107.4(2) ?
N1 S102 C110 105.86(15) ?
S101 N1 S102 118.8(2) yes
C101 O101 C102 61.3(2) yes
O101 C101 C102 62.1(2) yes
O101 C101 S101 112.5(2) ?
C102 C101 S101 118.0(3) ?
C101 C102 O101 56.5(2) yes
C101 C102 C103 121.4(3) ?
O101 C102 C103 115.9(3) ?
C109 C104 C105 121.3(3) ?
C109 C104 S101 120.1(3) ?
C105 C104 S101 118.5(3) ?
C106 C105 C104 118.4(4) ?
C105 C106 C107 121.1(4) ?
C108 C107 C106 119.6(4) ?
C107 C108 C109 120.9(4) ?
C108 C109 C104 118.8(4) ?
C115 C110 C111 120.7(3) ?
C115 C110 S102 120.6(3) ?
C111 C110 S102 118.6(3) ?
C112 C111 C110 118.8(3) ?
C113 C112 C111 121.8(3) ?
C112 C113 C114 118.0(3) ?
C112 C113 C116 120.7(3) ?
C114 C113 C116 121.3(3) ?
C115 C114 C113 121.4(3) ?
C110 C115 C114 119.4(3) ?
O202 S201 N2 120.37(15) ?
O202 S201 C204 109.9(2) ?
N2 S201 C204 109.8(2) ?
O202 S201 C201 110.8(2) ?
N2 S201 C201 99.7(2) ?
C204 S201 C201 104.8(2) ?
O204 S202 O203 118.0(2) ?
O204 S202 N2 105.4(2) ?
O203 S202 N2 112.1(2) ?
O204 S202 C210 107.3(2) ?
O203 S202 C210 108.5(2) ?
N2 S202 C210 104.7(2) ?
S201 N2 S202 118.5(2) yes
C201 O201 C202 61.4(2) yes
O201 C201 C202 60.7(2) yes
O201 C201 S201 111.7(2) ?
C202 C201 S201 119.2(3) ?
O201 C202 C201 57.9(2) yes
O201 C202 C203 116.2(3) ?
C201 C202 C203 121.6(3) ?
C205 C204 C209 121.5(3) ?
C205 C204 S201 118.3(3) ?
C209 C204 S201 120.1(3) ?
C206 C205 C204 118.7(4) ?
C207 C206 C205 120.4(4) ?
C208 C207 C206 120.5(4) ?
C207 C208 C209 120.8(4) ?
C208 C209 C204 118.1(4) ?
C211 C210 C215 121.1(3) ?
C211 C210 S202 120.1(3) ?
C215 C210 S202 118.9(3) ?
C210 C211 C212 119.3(3) ?
C213 C212 C211 121.0(4) ?
C212 C213 C214 118.5(3) ?
C212 C213 C216 121.3(4) ?
C214 C213 C216 120.2(4) ?
C215 C214 C213 121.3(4) ?
C210 C215 C214 118.8(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S101 O102 1.443(3) yes
S101 N1 1.560(3) yes
S101 C104 1.764(4) ?
S101 C101 1.783(3) yes
S102 O104 1.432(3) yes
S102 O103 1.436(3) yes
S102 N1 1.630(3) yes
S102 C110 1.766(3) ?
O101 C101 1.383(4) yes
O101 C102 1.466(5) yes
C101 C102 1.455(5) yes
C102 C103 1.485(5) yes
C104 C109 1.388(5) ?
C104 C105 1.391(5) ?
C105 C106 1.379(5) ?
C106 C107 1.383(6) ?
C107 C108 1.375(6) ?
C108 C109 1.381(5) ?
C110 C115 1.377(5) ?
C110 C111 1.389(5) ?
C111 C112 1.387(5) ?
C112 C113 1.380(5) ?
C113 C114 1.392(5) ?
C113 C116 1.501(5) ?
C114 C115 1.382(5) ?
S201 O202 1.445(2) yes
S201 N2 1.559(3) yes
S201 C204 1.761(4) ?
S201 C201 1.781(3) yes
S202 O204 1.434(3) yes
S202 O203 1.438(3) yes
S202 N2 1.632(3) yes
S202 C210 1.766(3) ?
O201 C201 1.418(4) yes
O201 C202 1.461(4) yes
C201 C202 1.469(4) yes
C202 C203 1.488(5) yes
C204 C205 1.389(5) ?
C204 C209 1.390(5) ?
C205 C206 1.383(5) ?
C206 C207 1.375(6) ?
C207 C208 1.372(6) ?
C208 C209 1.387(5) ?
C210 C211 1.378(5) ?
C210 C215 1.380(5) ?
C211 C212 1.387(5) ?
C212 C213 1.381(5) ?
C213 C214 1.392(6) ?
C213 C216 1.501(5) ?
C214 C215 1.384(5) ?
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
O102 S101 N1 S102 55.0(2) ?
C104 S101 N1 S102 -75.8(2) ?
C101 S101 N1 S102 177.2(2) yes
O104 S102 N1 S101 146.8(2) ?
O103 S102 N1 S101 17.1(2) ?
C110 S102 N1 S101 -99.2(2) yes
C102 O101 C101 C102 0.000(2) ?
C102 O101 C101 S101 -110.9(3) ?
O102 S101 C101 O101 57.6(3) ?
N1 S101 C101 O101 -70.5(3) ?
C104 S101 C101 O101 174.8(3) ?
O102 S101 C101 C102 -11.7(3) yes
N1 S101 C101 C102 -139.9(3) ?
C104 S101 C101 C102 105.5(3) ?
O101 C101 C102 O101 0.000(2) ?
S101 C101 C102 O101 102.0(3) ?
O101 C101 C102 C103 102.1(4) ?
S101 C101 C102 C103 -155.9(3) yes
C101 O101 C102 C101 0.000(2) ?
C101 O101 C102 C103 -112.0(4) ?
O102 S101 C104 C109 -174.5(3) ?
N1 S101 C104 C109 -38.8(3) ?
C101 S101 C104 C109 67.3(3) ?
O102 S101 C104 C105 8.7(3) ?
N1 S101 C104 C105 144.4(3) ?
C101 S101 C104 C105 -109.5(3) yes
C109 C104 C105 C106 -0.2(5) ?
S101 C104 C105 C106 176.5(3) ?
C104 C105 C106 C107 0.5(6) ?
C105 C106 C107 C108 -0.4(6) ?
C106 C107 C108 C109 -0.1(6) ?
C107 C108 C109 C104 0.3(6) ?
C105 C104 C109 C108 -0.2(6) ?
S101 C104 C109 C108 -176.9(3) ?
O104 S102 C110 C115 12.7(3) ?
O103 S102 C110 C115 140.6(3) ?
N1 S102 C110 C115 -100.8(3) ?
O104 S102 C110 C111 -163.1(3) ?
O103 S102 C110 C111 -35.2(3) ?
N1 S102 C110 C111 83.5(3) ?
C115 C110 C111 C112 -1.0(5) ?
S102 C110 C111 C112 174.8(3) ?
C110 C111 C112 C113 1.3(5) ?
C111 C112 C113 C114 -1.0(6) ?
C111 C112 C113 C116 179.3(4) ?
C112 C113 C114 C115 0.4(6) ?
C116 C113 C114 C115 -179.9(4) ?
C111 C110 C115 C114 0.4(5) ?
S102 C110 C115 C114 -175.2(3) ?
C113 C114 C115 C110 -0.2(6) ?
O202 S201 N2 S202 50.3(3) ?
C204 S201 N2 S202 -78.7(2) ?
C201 S201 N2 S202 171.5(2) yes
O204 S202 N2 S201 157.4(2) ?
O203 S202 N2 S201 27.8(2) ?
C210 S202 N2 S201 -89.6(2) yes
C202 O201 C201 C202 0.0 ?
C202 O201 C201 S201 -112.2(3) ?
O202 S201 C201 O201 59.0(3) ?
N2 S201 C201 O201 -68.9(2) ?
C204 S201 C201 O201 177.4(2) ?
O202 S201 C201 C202 -8.7(3) yes
N2 S201 C201 C202 -136.6(3) ?
C204 S201 C201 C202 109.7(3) ?
C201 O201 C202 C201 0.0 ?
C201 O201 C202 C203 -112.4(4) ?
O201 C201 C202 O201 0.0 ?
S201 C201 C202 O201 100.0(3) ?
O201 C201 C202 C203 103.1(4) ?
S201 C201 C202 C203 -157.0(3) yes
O202 S201 C204 C205 5.0(3) ?
N2 S201 C204 C205 139.6(3) ?
C201 S201 C204 C205 -114.1(3) yes
O202 S201 C204 C209 -173.7(3) ?
N2 S201 C204 C209 -39.1(3) ?
C201 S201 C204 C209 67.2(3) ?
C209 C204 C205 C206 0.4(6) ?
S201 C204 C205 C206 -178.3(3) ?
C204 C205 C206 C207 -0.2(6) ?
C205 C206 C207 C208 -0.2(6) ?
C206 C207 C208 C209 0.3(6) ?
C207 C208 C209 C204 -0.1(6) ?
C205 C204 C209 C208 -0.3(6) ?
S201 C204 C209 C208 178.4(3) ?
O204 S202 C210 C211 -147.0(3) ?
O203 S202 C210 C211 -18.4(3) ?
N2 S202 C210 C211 101.4(3) ?
O204 S202 C210 C215 34.0(3) ?
O203 S202 C210 C215 162.5(3) ?
N2 S202 C210 C215 -77.7(3) ?
C215 C210 C211 C212 -2.4(5) ?
S202 C210 C211 C212 178.6(3) ?
C210 C211 C212 C213 1.7(5) ?
C211 C212 C213 C214 0.1(5) ?
C211 C212 C213 C216 178.3(3) ?
C212 C213 C214 C215 -1.3(6) ?
C216 C213 C214 C215 -179.6(4) ?
C211 C210 C215 C214 1.2(5) ?
S202 C210 C215 C214 -179.8(3) ?
C213 C214 C215 C210 0.7(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139055258
