#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052194.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_7052194
loop_
_publ_author_name
'Sanmartín, Jesús'
'Novio, Fernando'
'García-Deibe, Ana M.'
'Fondo, Matilde'
'Bermejo, Manuel R.'
_publ_section_title
;
 Trimorphism of an asymmetric disulfonamide Schiff base
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1605
_journal_paper_doi               10.1039/b704195k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C28 H27 N3 O4 S2'
_chemical_formula_sum            'C28 H27 N3 O4 S2'
_chemical_formula_weight         533.65
_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                100.53(5)
_cell_angle_beta                 101.70(5)
_cell_angle_gamma                100.23(6)
_cell_formula_units_Z            2
_cell_length_a                   8.797(5)
_cell_length_b                   10.788(4)
_cell_length_c                   14.713(8)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.08
_cell_measurement_theta_min      19.15
_cell_volume                     1310.4(13)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'MACH3 Enraf Nonius'
_diffrn_measurement_method       omega/2-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5691
_diffrn_reflns_theta_full        74.89
_diffrn_reflns_theta_max         74.89
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        18
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.3811
_exptl_absorpt_correction_T_min  0.2092
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 7
Theta correction was applied.
Weighted transmission curves were used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0522
_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)+(0.0938P)²+0.3226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                4401
_reflns_number_total             5327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704195k.txt
_cod_data_source_block           Ta
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1310.4(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052194
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
C1 C 0.7621(3) -0.1623(2) -0.33846(16) 0.0590(5) Uani 1 1 d . . .
C2 C 0.8566(4) -0.0781(2) -0.3762(2) 0.0771(7) Uani 1 1 d . . .
H2 H 0.8415 0.0054 -0.3743 0.092 Uiso 1 1 calc R . .
C3 C 0.9723(3) -0.1186(3) -0.4162(2) 0.0763(7) Uani 1 1 d . . .
H3 H 1.0360 -0.0612 -0.4406 0.092 Uiso 1 1 calc R . .
C4 C 0.9967(3) -0.2426(2) -0.42144(16) 0.0639(6) Uani 1 1 d . . .
C40 C 1.1269(4) -0.2836(4) -0.4645(2) 0.0931(9) Uani 1 1 d . . .
H40A H 1.1049 -0.2804 -0.5306 0.140 Uiso 1 1 calc R . .
H40B H 1.1312 -0.3703 -0.4590 0.140 Uiso 1 1 calc R . .
H40C H 1.2273 -0.2263 -0.4314 0.140 Uiso 1 1 calc R . .
C5 C 0.9009(3) -0.3248(2) -0.38479(18) 0.0695(6) Uani 1 1 d . . .
H5 H 0.9143 -0.4090 -0.3882 0.083 Uiso 1 1 calc R . .
C6 C 0.7853(3) -0.2859(2) -0.34301(17) 0.0652(6) Uani 1 1 d . . .
H6 H 0.7230 -0.3432 -0.3179 0.078 Uiso 1 1 calc R . .
S1 S 0.61687(7) -0.10996(7) -0.28349(5) 0.0750(2) Uani 1 1 d . . .
O1 O 0.5540(3) -0.2120(2) -0.24328(18) 0.1050(8) Uani 1 1 d . . .
O2 O 0.5125(3) -0.0615(3) -0.34914(16) 0.1174(9) Uani 1 1 d . . .
N1 N 0.7076(2) 0.0139(2) -0.19779(14) 0.0613(5) Uani 1 1 d . . .
C7 C 0.8354(2) -0.0012(2) -0.12216(15) 0.0549(5) Uani 1 1 d . . .
H7A H 0.9349 0.0537 -0.1232 0.066 Uiso 1 1 calc R . .
H7B H 0.8468 -0.0901 -0.1349 0.066 Uiso 1 1 calc R . .
C8 C 0.8051(2) 0.03304(19) -0.02427(15) 0.0516(4) Uani 1 1 d . . .
C9 C 0.7044(3) -0.0568(2) 0.00554(19) 0.0707(7) Uani 1 1 d . . .
H9 H 0.6554 -0.1365 -0.0357 0.085 Uiso 1 1 calc R . .
C10 C 0.6752(3) -0.0308(3) 0.0949(2) 0.0787(8) Uani 1 1 d . . .
H10 H 0.6085 -0.0931 0.1137 0.094 Uiso 1 1 calc R . .
C11 C 0.7447(3) 0.0871(2) 0.15634(18) 0.0663(6) Uani 1 1 d . . .
H11 H 0.7236 0.1052 0.2162 0.080 Uiso 1 1 calc R . .
C12 C 0.8455(3) 0.1785(2) 0.12915(16) 0.0580(5) Uani 1 1 d . . .
H12 H 0.8925 0.2582 0.1709 0.070 Uiso 1 1 calc R . .
C13 C 0.8776(2) 0.15224(18) 0.03920(14) 0.0482(4) Uani 1 1 d . . .
N2 N 0.97891(19) 0.24403(15) 0.00729(12) 0.0495(4) Uani 1 1 d . . .
C14 C 1.0905(2) 0.33080(19) 0.06743(15) 0.0535(5) Uani 1 1 d . . .
H14 H 1.1066 0.3284 0.1315 0.064 Uiso 1 1 calc R . .
C15 C 1.1938(2) 0.43302(19) 0.04158(15) 0.0517(4) Uani 1 1 d . . .
C16 C 1.3059(3) 0.5245(2) 0.11499(18) 0.0686(6) Uani 1 1 d . . .
H16 H 1.3146 0.5161 0.1775 0.082 Uiso 1 1 calc R . .
C17 C 1.4038(3) 0.6265(3) 0.0970(2) 0.0795(8) Uani 1 1 d . . .
H17 H 1.4772 0.6871 0.1468 0.095 Uiso 1 1 calc R . .
C18 C 1.3922(3) 0.6379(2) 0.0049(2) 0.0747(7) Uani 1 1 d . . .
H18 H 1.4587 0.7067 -0.0075 0.090 Uiso 1 1 calc R . .
C19 C 1.2836(3) 0.5493(2) -0.07015(18) 0.0651(6) Uani 1 1 d . . .
H19 H 1.2780 0.5582 -0.1323 0.078 Uiso 1 1 calc R . .
C20 C 1.1828(2) 0.44656(18) -0.05236(15) 0.0508(4) Uani 1 1 d . . .
N3 N 1.0711(2) 0.35193(18) -0.12506(13) 0.0602(5) Uani 1 1 d . . .
S2 S 1.00965(6) 0.35355(5) -0.23553(4) 0.05443(17) Uani 1 1 d . . .
O3 O 0.88300(19) 0.24019(15) -0.27180(11) 0.0658(4) Uani 1 1 d . . .
O4 O 0.9767(2) 0.47619(16) -0.24561(13) 0.0700(4) Uani 1 1 d . . .
C21 C 1.1667(3) 0.3328(2) -0.28896(15) 0.0587(5) Uani 1 1 d . . .
C22 C 1.2428(3) 0.4335(3) -0.3222(2) 0.0769(7) Uani 1 1 d . . .
H22 H 1.2120 0.5121 -0.3152 0.092 Uiso 1 1 calc R . .
C23 C 1.3641(4) 0.4152(4) -0.3655(2) 0.0928(10) Uani 1 1 d . . .
H23 H 1.4151 0.4827 -0.3875 0.111 Uiso 1 1 calc R . .
C24 C 1.4121(3) 0.3003(4) -0.3771(2) 0.0938(11) Uani 1 1 d . . .
C240 C 1.5469(4) 0.2817(6) -0.4242(3) 0.143(2) Uani 1 1 d . . .
H24A H 1.6451 0.3357 -0.3843 0.214 Uiso 1 1 calc R . .
H24B H 1.5265 0.3048 -0.4848 0.214 Uiso 1 1 calc R . .
H24C H 1.5545 0.1928 -0.4334 0.214 Uiso 1 1 calc R . .
C25 C 1.3351(4) 0.2011(4) -0.3439(2) 0.0927(10) Uani 1 1 d . . .
H25 H 1.3662 0.1226 -0.3518 0.111 Uiso 1 1 calc R . .
C26 C 1.2125(3) 0.2155(3) -0.29903(19) 0.0732(7) Uani 1 1 d . . .
H26 H 1.1625 0.1483 -0.2764 0.088 Uiso 1 1 calc R . .
H3A H 1.016(4) 0.297(3) -0.106(2) 0.097(10) Uiso 1 1 d . . .
H1A H 0.724(4) 0.079(3) -0.219(2) 0.088(10) Uiso 1 1 d . . .
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'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -1 7
-2 -4 2
3 -3 -2
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
C6 C1 C2 119.1(2) . . ?
C6 C1 S1 120.6(2) . . ?
C2 C1 S1 120.25(19) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C40 121.8(3) . . ?
C3 C4 C40 120.5(3) . . ?
C4 C40 H40A 109.5 . . ?
C4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 S1 O2 120.01(17) . . ?
O1 S1 N1 108.38(14) . . ?
O2 S1 N1 105.08(14) . . ?
O1 S1 C1 106.55(13) . . ?
O2 S1 C1 108.97(14) . . ?
N1 S1 C1 107.27(11) . . ?
C7 N1 S1 118.66(17) . . ?
C7 N1 H1A 117(2) . . ?
S1 N1 H1A 110(2) . . ?
N1 C7 C8 112.85(18) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C13 118.1(2) . . ?
C9 C8 C7 119.47(19) . . ?
C13 C8 C7 122.37(18) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.90(19) . . ?
C12 C13 N2 122.53(18) . . ?
C8 C13 N2 117.55(18) . . ?
C14 N2 C13 120.32(18) . . ?
N2 C14 C15 123.99(19) . . ?
N2 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C16 C15 C20 118.55(19) . . ?
C16 C15 C14 117.8(2) . . ?
C20 C15 C14 123.59(18) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 N3 122.9(2) . . ?
C15 C20 N3 117.42(17) . . ?
C20 N3 S2 128.81(16) . . ?
C20 N3 H3A 114(2) . . ?
S2 N3 H3A 116(2) . . ?
O4 S2 O3 118.70(11) . . ?
O4 S2 N3 111.14(12) . . ?
O3 S2 N3 103.71(11) . . ?
O4 S2 C21 107.13(12) . . ?
O3 S2 C21 108.96(12) . . ?
N3 S2 C21 106.62(12) . . ?
C26 C21 C22 120.6(2) . . ?
C26 C21 S2 119.7(2) . . ?
C22 C21 S2 119.7(2) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C240 121.4(4) . . ?
C25 C24 C240 120.3(4) . . ?
C24 C240 H24A 109.5 . . ?
C24 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C24 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C24 C25 C26 121.8(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 118.3(3) . . ?
C21 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
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
C1 C6 1.377(3) . ?
C1 C2 1.388(4) . ?
C1 S1 1.764(3) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(4) . ?
C4 C40 1.510(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
S1 O1 1.422(3) . ?
S1 O2 1.430(3) . ?
S1 N1 1.615(2) . ?
N1 C7 1.467(3) . ?
N1 H1A 0.82(3) . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.388(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(3) . ?
C12 H12 0.9300 . ?
C13 N2 1.422(2) . ?
N2 C14 1.281(3) . ?
C14 C15 1.457(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(3) . ?
C15 C20 1.402(3) . ?
C16 C17 1.373(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9300 . ?
C20 N3 1.404(3) . ?
N3 S2 1.610(2) . ?
N3 H3A 0.83(3) . ?
S2 O4 1.4308(17) . ?
S2 O3 1.4346(19) . ?
S2 C21 1.750(3) . ?
C21 C26 1.386(4) . ?
C21 C22 1.391(3) . ?
C22 C23 1.374(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(5) . ?
C24 C240 1.514(4) . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A N2 0.83(3) 1.92(3) 2.634(3) 144(3) .
N1 H1A O3 0.82(3) 2.38(3) 3.137(3) 154(3) .
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
C6 C1 C2 C3 -0.7(4) . . . . ?
S1 C1 C2 C3 178.1(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C4 C40 -179.0(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C40 C4 C5 C6 178.1(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
S1 C1 C6 C5 -178.96(18) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C6 C1 S1 O1 5.2(2) . . . . ?
C2 C1 S1 O1 -173.6(2) . . . . ?
C6 C1 S1 O2 -125.6(2) . . . . ?
C2 C1 S1 O2 55.6(2) . . . . ?
C6 C1 S1 N1 121.1(2) . . . . ?
C2 C1 S1 N1 -57.7(2) . . . . ?
O1 S1 N1 C7 56.2(2) . . . . ?
O2 S1 N1 C7 -174.35(19) . . . . ?
C1 S1 N1 C7 -58.5(2) . . . . ?
S1 N1 C7 C8 -122.23(18) . . . . ?
N1 C7 C8 C9 80.8(3) . . . . ?
N1 C7 C8 C13 -100.5(2) . . . . ?
C13 C8 C9 C10 0.1(4) . . . . ?
C7 C8 C9 C10 178.9(3) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C11 C12 C13 N2 179.1(2) . . . . ?
C9 C8 C13 C12 -1.0(3) . . . . ?
C7 C8 C13 C12 -179.8(2) . . . . ?
C9 C8 C13 N2 -179.2(2) . . . . ?
C7 C8 C13 N2 2.0(3) . . . . ?
C12 C13 N2 C14 27.4(3) . . . . ?
C8 C13 N2 C14 -154.5(2) . . . . ?
C13 N2 C14 C15 -176.30(18) . . . . ?
N2 C14 C15 C16 177.2(2) . . . . ?
N2 C14 C15 C20 -0.6(3) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C14 C15 C16 C17 -177.6(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C18 C19 C20 N3 -179.1(2) . . . . ?
C16 C15 C20 C19 0.4(3) . . . . ?
C14 C15 C20 C19 178.3(2) . . . . ?
C16 C15 C20 N3 178.8(2) . . . . ?
C14 C15 C20 N3 -3.3(3) . . . . ?
C19 C20 N3 S2 -13.4(3) . . . . ?
C15 C20 N3 S2 168.22(18) . . . . ?
C20 N3 S2 O4 -44.3(2) . . . . ?
C20 N3 S2 O3 -173.0(2) . . . . ?
C20 N3 S2 C21 72.1(2) . . . . ?
O4 S2 C21 C26 -172.96(19) . . . . ?
O3 S2 C21 C26 -43.4(2) . . . . ?
N3 S2 C21 C26 68.0(2) . . . . ?
O4 S2 C21 C22 6.1(2) . . . . ?
O3 S2 C21 C22 135.7(2) . . . . ?
N3 S2 C21 C22 -113.0(2) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
S2 C21 C22 C23 -178.9(2) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C22 C23 C24 C240 -179.5(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C240 C24 C25 C26 179.0(3) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
S2 C21 C26 C25 178.46(19) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21189105
2 PubChem 101440911
