#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:22:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180075 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052193.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_7052193
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
_chemical_name_systematic
;
?
;
_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'
_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                 105.144(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0457(15)
_cell_length_b                   18.882(3)
_cell_length_c                   16.057(3)
_cell_measurement_reflns_used    1732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.519
_cell_measurement_theta_min      2.359
_cell_volume                     2647.3(8)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart CCD-1000'
_diffrn_measurement_method       'omega scans'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24691
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0457
_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)+(0.0687P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                3227
_reflns_number_total             5404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704195k.txt
_cod_data_source_block           M
_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:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2647.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7052193
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_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 0.1894(2) 0.07216(12) -0.09182(13) 0.0418(5) Uani 1 1 d . . .
C2 C 0.0577(3) 0.11129(16) -0.11313(17) 0.0733(8) Uani 1 1 d . . .
H2 H 0.0050 0.1212 -0.0719 0.088 Uiso 1 1 calc R . .
C3 C 0.0036(4) 0.13604(17) -0.19672(19) 0.0846(10) Uani 1 1 d . . .
H3 H -0.0849 0.1634 -0.2107 0.102 Uiso 1 1 calc R . .
C4 C 0.0770(3) 0.12130(13) -0.25976(16) 0.0606(7) Uani 1 1 d . . .
C40 C 0.0164(4) 0.14818(19) -0.35092(19) 0.1008(11) Uani 1 1 d . . .
H40A H -0.0744 0.1758 -0.3548 0.151 Uiso 0.57(4) 1 calc PR . .
H40B H -0.0077 0.1087 -0.3898 0.151 Uiso 0.57(4) 1 calc PR . .
H40C H 0.0927 0.1771 -0.3660 0.151 Uiso 0.57(4) 1 calc PR . .
H40D H 0.0814 0.1320 -0.3856 0.151 Uiso 0.43(4) 1 calc PR . .
H40E H 0.0148 0.1990 -0.3506 0.151 Uiso 0.43(4) 1 calc PR . .
H40F H -0.0856 0.1306 -0.3744 0.151 Uiso 0.43(4) 1 calc PR . .
C5 C 0.2063(3) 0.08028(15) -0.23681(16) 0.0660(7) Uani 1 1 d . . .
H5 H 0.2569 0.0686 -0.2784 0.079 Uiso 1 1 calc R . .
C6 C 0.2629(3) 0.05593(14) -0.15418(15) 0.0575(7) Uani 1 1 d . . .
H6 H 0.3512 0.0284 -0.1403 0.069 Uiso 1 1 calc R . .
S1 S 0.26882(6) 0.04502(3) 0.01506(4) 0.04383(18) Uani 1 1 d . . .
O1 O 0.31476(18) -0.02773(8) 0.01524(10) 0.0538(4) Uani 1 1 d . . .
O2 O 0.16693(19) 0.06563(9) 0.06488(10) 0.0605(5) Uani 1 1 d . . .
N1 N 0.4263(2) 0.08853(10) 0.05085(13) 0.0463(5) Uani 1 1 d . . .
C7 C 0.4240(3) 0.16706(12) 0.05158(15) 0.0493(6) Uani 1 1 d . . .
H7A H 0.4459 0.1839 0.1106 0.059 Uiso 1 1 calc R . .
H7B H 0.3230 0.1838 0.0211 0.059 Uiso 1 1 calc R . .
C8 C 0.5412(3) 0.19596(11) 0.00918(14) 0.0469(6) Uani 1 1 d . . .
C9 C 0.4958(4) 0.22569(14) -0.07249(17) 0.0697(8) Uani 1 1 d . . .
H9 H 0.3921 0.2291 -0.1003 0.084 Uiso 1 1 calc R . .
C10 C 0.6021(5) 0.25006(16) -0.1127(2) 0.0862(10) Uani 1 1 d . . .
H10 H 0.5698 0.2707 -0.1670 0.103 Uiso 1 1 calc R . .
C11 C 0.7551(4) 0.24433(15) -0.0738(2) 0.0797(9) Uani 1 1 d . . .
H11 H 0.8266 0.2603 -0.1019 0.096 Uiso 1 1 calc R . .
C12 C 0.8032(3) 0.21469(13) 0.00741(17) 0.0621(7) Uani 1 1 d . . .
H12 H 0.9074 0.2112 0.0341 0.075 Uiso 1 1 calc R . .
C13 C 0.6974(3) 0.19004(11) 0.04951(14) 0.0441(5) Uani 1 1 d . . .
N2 N 0.7412(2) 0.16270(10) 0.13418(11) 0.0454(5) Uani 1 1 d . . .
C14 C 0.8641(3) 0.12643(12) 0.16011(14) 0.0457(6) Uani 1 1 d . . .
H14 H 0.9188 0.1154 0.1202 0.055 Uiso 1 1 calc R . .
C15 C 0.9232(2) 0.10156(12) 0.24790(14) 0.0442(5) Uani 1 1 d . . .
C16 C 1.0639(3) 0.06658(14) 0.26877(17) 0.0583(7) Uani 1 1 d . . .
H16 H 1.1142 0.0588 0.2259 0.070 Uiso 1 1 calc R . .
C17 C 1.1299(3) 0.04331(16) 0.35119(18) 0.0666(7) Uani 1 1 d . . .
H17 H 1.2237 0.0200 0.3638 0.080 Uiso 1 1 calc R . .
C18 C 1.0568(3) 0.05473(15) 0.41440(17) 0.0635(7) Uani 1 1 d . . .
H18 H 1.1017 0.0392 0.4703 0.076 Uiso 1 1 calc R . .
C19 C 0.9174(3) 0.08898(14) 0.39658(15) 0.0592(7) Uani 1 1 d . . .
H19 H 0.8692 0.0963 0.4404 0.071 Uiso 1 1 calc R . .
C20 C 0.8491(2) 0.11245(12) 0.31430(14) 0.0464(6) Uani 1 1 d . . .
N3 N 0.7081(2) 0.14843(12) 0.29315(14) 0.0565(6) Uani 1 1 d . . .
S2 S 0.57115(8) 0.13941(4) 0.34070(4) 0.0610(2) Uani 1 1 d . . .
O3 O 0.6250(2) 0.15946(11) 0.42870(11) 0.0774(6) Uani 1 1 d . . .
O4 O 0.4438(2) 0.17564(10) 0.28561(11) 0.0736(6) Uani 1 1 d . . .
C21 C 0.5303(3) 0.04856(15) 0.33785(15) 0.0546(6) Uani 1 1 d . . .
C22 C 0.5788(3) 0.00652(18) 0.41162(16) 0.0633(7) Uani 1 1 d . . .
H22 H 0.6343 0.0266 0.4632 0.076 Uiso 1 1 calc R . .
C23 C 0.5449(3) -0.06386(18) 0.40806(18) 0.0696(8) Uani 1 1 d . . .
H23 H 0.5778 -0.0912 0.4576 0.084 Uiso 1 1 calc R . .
C24 C 0.4627(3) -0.09577(16) 0.33252(18) 0.0679(8) Uani 1 1 d . . .
C240 C 0.4287(5) -0.17331(19) 0.3303(2) 0.1058(12) Uani 1 1 d . . .
H24A H 0.5186 -0.1994 0.3280 0.159 Uiso 1 1 calc R . .
H24B H 0.3471 -0.1840 0.2803 0.159 Uiso 1 1 calc R . .
H24C H 0.3987 -0.1863 0.3813 0.159 Uiso 1 1 calc R . .
C25 C 0.4156(3) -0.05347(17) 0.25908(17) 0.0676(8) Uani 1 1 d . . .
H25 H 0.3602 -0.0737 0.2075 0.081 Uiso 1 1 calc R . .
C26 C 0.4497(3) 0.01719(16) 0.26173(16) 0.0593(7) Uani 1 1 d . . .
H26 H 0.4183 0.0444 0.2119 0.071 Uiso 1 1 calc R . .
H1A H 0.491(3) 0.0727(12) 0.0308(15) 0.046(7) Uiso 1 1 d . . .
H3A H 0.676(3) 0.1596(13) 0.2404(16) 0.056(8) 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 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.6(2) . . ?
C2 C1 S1 120.67(18) . . ?
C6 C1 S1 119.67(17) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C40 121.2(3) . . ?
C3 C4 C40 121.5(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 C40 H40D 109.5 . . ?
H40A C40 H40D 141.1 . . ?
H40B C40 H40D 56.3 . . ?
H40C C40 H40D 56.3 . . ?
C4 C40 H40E 109.5 . . ?
H40A C40 H40E 56.3 . . ?
H40B C40 H40E 141.1 . . ?
H40C C40 H40E 56.3 . . ?
H40D C40 H40E 109.5 . . ?
C4 C40 H40F 109.5 . . ?
H40A C40 H40F 56.3 . . ?
H40B C40 H40F 56.3 . . ?
H40C C40 H40F 141.1 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 S1 O1 119.36(10) . . ?
O2 S1 N1 107.54(11) . . ?
O1 S1 N1 104.97(10) . . ?
O2 S1 C1 108.05(10) . . ?
O1 S1 C1 109.02(10) . . ?
N1 S1 C1 107.30(10) . . ?
C7 N1 S1 119.93(16) . . ?
C7 N1 H1A 113.0(17) . . ?
S1 N1 H1A 109.8(17) . . ?
N1 C7 C8 110.27(18) . . ?
N1 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C7 120.4(2) . . ?
C13 C8 C7 120.5(2) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.3(2) . . ?
C12 C13 N2 122.4(2) . . ?
C8 C13 N2 118.1(2) . . ?
C14 N2 C13 120.73(19) . . ?
N2 C14 C15 124.0(2) . . ?
N2 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C16 C15 C20 118.0(2) . . ?
C16 C15 C14 118.0(2) . . ?
C20 C15 C14 124.0(2) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 N3 122.6(2) . . ?
C19 C20 C15 119.6(2) . . ?
N3 C20 C15 117.8(2) . . ?
C20 N3 S2 126.19(18) . . ?
C20 N3 H3A 114.5(16) . . ?
S2 N3 H3A 113.0(16) . . ?
O3 S2 O4 119.96(12) . . ?
O3 S2 N3 109.50(12) . . ?
O4 S2 N3 104.42(11) . . ?
O3 S2 C21 107.58(12) . . ?
O4 S2 C21 108.77(12) . . ?
N3 S2 C21 105.76(11) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 S2 120.1(2) . . ?
C22 C21 S2 121.1(2) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 117.8(3) . . ?
C23 C24 C240 120.5(3) . . ?
C25 C24 C240 121.7(3) . . ?
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 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
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 C2 1.367(3) . ?
C1 C6 1.374(3) . ?
C1 S1 1.755(2) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(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 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
C5 C6 1.371(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
S1 O2 1.4235(16) . ?
S1 O1 1.4348(16) . ?
S1 N1 1.615(2) . ?
N1 C7 1.483(3) . ?
N1 H1A 0.80(2) . ?
C7 C8 1.504(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.386(3) . ?
C8 C13 1.397(3) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9300 . ?
C13 N2 1.411(3) . ?
N2 C14 1.279(3) . ?
C14 C15 1.449(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(3) . ?
C15 C20 1.415(3) . ?
C16 C17 1.374(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(3) . ?
C19 H19 0.9300 . ?
C20 N3 1.406(3) . ?
N3 S2 1.625(2) . ?
N3 H3A 0.85(2) . ?
S2 O3 1.4205(18) . ?
S2 O4 1.4302(18) . ?
S2 C21 1.753(3) . ?
C21 C26 1.382(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.362(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(4) . ?
C24 C240 1.495(4) . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C25 C26 1.368(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 0.85(2) 1.95(2) 2.660(3) 141(2) .
N1 H1A O1 0.80(2) 2.24(2) 3.038(3) 176(2) 3_655
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 -2.3(4) . . . . ?
S1 C1 C2 C3 175.6(2) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C4 C40 179.6(3) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C40 C4 C5 C6 179.6(3) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
S1 C1 C6 C5 -176.4(2) . . . . ?
C2 C1 S1 O2 4.8(2) . . . . ?
C6 C1 S1 O2 -177.33(19) . . . . ?
C2 C1 S1 O1 136.0(2) . . . . ?
C6 C1 S1 O1 -46.2(2) . . . . ?
C2 C1 S1 N1 -110.9(2) . . . . ?
C6 C1 S1 N1 67.0(2) . . . . ?
O2 S1 N1 C7 -57.8(2) . . . . ?
O1 S1 N1 C7 174.13(17) . . . . ?
C1 S1 N1 C7 58.2(2) . . . . ?
S1 N1 C7 C8 -128.96(18) . . . . ?
N1 C7 C8 C9 106.0(2) . . . . ?
N1 C7 C8 C13 -70.7(3) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 C10 -177.9(2) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C11 C12 C13 N2 -176.7(2) . . . . ?
C9 C8 C13 C12 0.7(3) . . . . ?
C7 C8 C13 C12 177.5(2) . . . . ?
C9 C8 C13 N2 177.1(2) . . . . ?
C7 C8 C13 N2 -6.1(3) . . . . ?
C12 C13 N2 C14 -36.0(3) . . . . ?
C8 C13 N2 C14 147.7(2) . . . . ?
C13 N2 C14 C15 174.74(19) . . . . ?
N2 C14 C15 C16 -175.8(2) . . . . ?
N2 C14 C15 C20 2.3(4) . . . . ?
C20 C15 C16 C17 -0.2(4) . . . . ?
C14 C15 C16 C17 178.0(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 N3 -179.1(2) . . . . ?
C18 C19 C20 C15 -0.3(4) . . . . ?
C16 C15 C20 C19 0.4(3) . . . . ?
C14 C15 C20 C19 -177.6(2) . . . . ?
C16 C15 C20 N3 179.3(2) . . . . ?
C14 C15 C20 N3 1.3(3) . . . . ?
C19 C20 N3 S2 -28.7(3) . . . . ?
C15 C20 N3 S2 152.43(19) . . . . ?
C20 N3 S2 O3 61.5(2) . . . . ?
C20 N3 S2 O4 -168.8(2) . . . . ?
C20 N3 S2 C21 -54.1(2) . . . . ?
O3 S2 C21 C26 168.06(18) . . . . ?
O4 S2 C21 C26 36.7(2) . . . . ?
N3 S2 C21 C26 -75.0(2) . . . . ?
O3 S2 C21 C22 -12.3(2) . . . . ?
O4 S2 C21 C22 -143.69(19) . . . . ?
N3 S2 C21 C22 104.6(2) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
S2 C21 C22 C23 179.6(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C22 C23 C24 C240 179.3(3) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C240 C24 C25 C26 -178.9(3) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
S2 C21 C26 C25 -179.21(19) . . . . ?
