#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/49/2224904.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_2224904
loop_
_publ_author_name
'Gowda, B. Thimme'
'Foro, Sabine'
'Suchetan, P. A.'
'Fuess, Hartmut'
_publ_section_title
;
 N-(2-Chlorobenzoyl)benzenesulfonamide
;
_journal_coeditor_code           CI5004
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o326
_journal_paper_doi               10.1107/S1600536809055482
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H10 Cl N O3 S'
_chemical_formula_moiety         'C13 H10 Cl N O3 S'
_chemical_formula_sum            'C13 H10 Cl N O3 S'
_chemical_formula_weight         295.73
_chemical_name_systematic
;
N-(2-Chlorobenzoyl)benzenesulfonamide
;
_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                93.088(6)
_cell_angle_beta                 96.863(7)
_cell_angle_gamma                103.057(8)
_cell_formula_units_Z            4
_cell_length_a                   7.3390(5)
_cell_length_b                   10.8280(10)
_cell_length_c                   17.6850(10)
_cell_measurement_reflns_used    4232
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.87
_cell_volume                     1354.46(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_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      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with
a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using ω and φ 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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9641
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9022
_exptl_absorpt_correction_T_min  0.8108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+0.4941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                4327
_reflns_number_total             5521
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci5004.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1354.46(17)
_cod_database_code               2224904
_cod_database_fobs_code          2224904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1A 0.80617(12) 0.24676(7) 0.30758(5) 0.0701(3) Uani d PD 0.836(2) A 1
Cl Cl1B 0.8403(6) -0.1454(3) 0.1258(2) 0.0654(14) Uani d PD 0.164(2) A 2
S S1 0.74595(8) 0.18519(6) 0.00953(3) 0.05430(17) Uani d . 1 . .
O O1 0.5985(3) 0.11237(18) -0.04655(8) 0.0717(5) Uani d . 1 . .
O O2 0.9314(3) 0.22227(19) -0.00917(10) 0.0716(5) Uani d . 1 . .
O O3 0.9713(2) 0.22974(14) 0.16030(8) 0.0560(4) Uani d . 1 . .
N N1 0.7439(3) 0.09130(18) 0.08133(10) 0.0518(5) Uani d D 1 . .
H H1N 0.649(3) 0.029(2) 0.0776(14) 0.062 Uiso d D 1 . .
C C1 0.6742(3) 0.3164(2) 0.04645(11) 0.0523(5) Uani d . 1 . .
C C2 0.4851(4) 0.3057(3) 0.05382(14) 0.0684(7) Uani d . 1 . .
H H2 0.3965 0.2303 0.0373 0.082 Uiso calc R 1 . .
C C3 0.4304(5) 0.4070(4) 0.08556(17) 0.0816(9) Uani d . 1 . .
H H3 0.3041 0.4001 0.0910 0.098 Uiso calc R 1 . .
C C4 0.5603(6) 0.5189(3) 0.10952(17) 0.0851(9) Uani d . 1 . .
H H4 0.5218 0.5875 0.1309 0.102 Uiso calc R 1 . .
C C5 0.7469(5) 0.5298(3) 0.10189(17) 0.0813(8) Uani d . 1 . .
H H5 0.8339 0.6061 0.1181 0.098 Uiso calc R 1 . .
C C6 0.8074(4) 0.4290(2) 0.07053(14) 0.0628(6) Uani d . 1 . .
H H6 0.9341 0.4364 0.0656 0.075 Uiso calc R 1 . .
C C7 0.8515(3) 0.13091(19) 0.15128(11) 0.0434(5) Uani d . 1 . .
C C8 0.8065(3) 0.04413(19) 0.21252(11) 0.0430(5) Uani d . 1 A .
C C9 0.7874(3) 0.0905(2) 0.28521(12) 0.0519(5) Uani d D 1 . .
H H13B 0.8026 0.1775 0.2962 0.062 Uiso calc PR 0.164(2) A 2
C C10 0.7457(4) 0.0082(3) 0.34149(15) 0.0696(7) Uani d . 1 A .
H H10 0.7321 0.0399 0.3899 0.083 Uiso calc R 1 . .
C C11 0.7248(4) -0.1190(3) 0.32582(18) 0.0775(8) Uani d . 1 . .
H H11 0.6967 -0.1738 0.3637 0.093 Uiso calc R 1 A .
C C12 0.7444(4) -0.1672(3) 0.25526(18) 0.0727(7) Uani d . 1 A .
H H12 0.7317 -0.2542 0.2451 0.087 Uiso calc R 1 . .
C C13 0.7833(3) -0.0856(2) 0.19942(14) 0.0568(6) Uani d D 1 . .
H H13A 0.7944 -0.1190 0.1511 0.068 Uiso calc PR 0.836(2) A 1
Cl Cl2 0.23536(16) 0.10580(9) 0.45805(4) 0.1023(3) Uani d . 1 . .
S S2 0.29519(8) 0.52286(5) 0.28419(3) 0.04751(15) Uani d . 1 . .
O O4 0.1951(3) 0.54542(16) 0.21405(9) 0.0656(5) Uani d . 1 . .
O O5 0.4931(2) 0.57334(16) 0.30069(11) 0.0668(5) Uani d . 1 . .
O O6 0.4183(3) 0.35322(17) 0.39635(9) 0.0690(5) Uani d . 1 . .
N N2 0.2562(2) 0.36633(16) 0.28095(10) 0.0435(4) Uani d D 1 . .
H H2N 0.175(3) 0.327(2) 0.2468(11) 0.052 Uiso d D 1 . .
C C14 0.1875(3) 0.57205(18) 0.36012(12) 0.0446(5) Uani d . 1 . .
C C15 -0.0041(3) 0.5674(2) 0.34812(15) 0.0566(6) Uani d . 1 . .
H H15 -0.0752 0.5370 0.3010 0.068 Uiso calc R 1 . .
C C16 -0.0869(4) 0.6085(3) 0.40744(17) 0.0702(7) Uani d . 1 . .
H H16 -0.2158 0.6045 0.4008 0.084 Uiso calc R 1 . .
C C17 0.0204(4) 0.6556(3) 0.47655(17) 0.0726(7) Uani d . 1 . .
H H17 -0.0365 0.6843 0.5161 0.087 Uiso calc R 1 . .
C C18 0.2094(4) 0.6607(3) 0.48769(15) 0.0662(7) Uani d . 1 . .
H H18 0.2805 0.6930 0.5346 0.079 Uiso calc R 1 . .
C C19 0.2947(3) 0.6181(2) 0.42967(13) 0.0533(5) Uani d . 1 . .
H H19 0.4230 0.6204 0.4372 0.064 Uiso calc R 1 . .
C C20 0.3323(3) 0.3006(2) 0.33667(11) 0.0437(5) Uani d . 1 . .
C C21 0.3018(3) 0.16165(19) 0.31408(12) 0.0429(4) Uani d . 1 . .
C C22 0.2646(3) 0.0685(2) 0.36477(14) 0.0568(6) Uani d . 1 . .
C C23 0.2407(4) -0.0596(3) 0.3413(2) 0.0743(8) Uani d . 1 . .
H H23 0.2131 -0.1209 0.3757 0.089 Uiso calc R 1 . .
C C24 0.2578(4) -0.0950(3) 0.2678(2) 0.0776(8) Uani d . 1 . .
H H24 0.2428 -0.1805 0.2523 0.093 Uiso calc R 1 . .
C C25 0.2967(4) -0.0054(3) 0.21684(17) 0.0689(7) Uani d . 1 . .
H H25 0.3091 -0.0300 0.1669 0.083 Uiso calc R 1 . .
C C26 0.3177(3) 0.1217(2) 0.23930(13) 0.0515(5) Uani d . 1 . .
H H26 0.3429 0.1817 0.2040 0.062 Uiso calc R 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'
Cl Cl 0.1484 0.1585 '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
O2 S1 O1 . . 119.45(11) ?
O2 S1 N1 . . 109.51(11) ?
O1 S1 N1 . . 102.84(10) ?
O2 S1 C1 . . 110.60(11) ?
O1 S1 C1 . . 109.12(12) ?
N1 S1 C1 . . 103.99(10) ?
C7 N1 S1 . . 122.29(15) ?
C7 N1 H1N . . 119.6(17) ?
S1 N1 H1N . . 115.2(17) ?
C2 C1 C6 . . 120.7(3) ?
C2 C1 S1 . . 119.5(2) ?
C6 C1 S1 . . 119.7(2) ?
C3 C2 C1 . . 119.4(3) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 120.5(3) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 120.1(3) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 121.0(3) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C1 . . 118.3(3) ?
C5 C6 H6 . . 120.8 ?
C1 C6 H6 . . 120.8 ?
O3 C7 N1 . . 120.84(19) ?
O3 C7 C8 . . 124.36(17) ?
N1 C7 C8 . . 114.79(17) ?
C13 C8 C9 . . 117.3(2) ?
C13 C8 C7 . . 121.28(19) ?
C9 C8 C7 . . 121.41(19) ?
C10 C9 C8 . . 120.6(2) ?
C10 C9 Cl1A . . 117.6(2) ?
C8 C9 Cl1A . . 121.79(18) ?
C10 C9 H13B . . 119.7 ?
C8 C9 H13B . . 119.7 ?
C11 C10 C9 . . 119.9(3) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 120.9(3) ?
C10 C11 H11 . . 119.6 ?
C12 C11 H11 . . 119.6 ?
C11 C12 C13 . . 119.0(3) ?
C11 C12 H12 . . 120.5 ?
C13 C12 H12 . . 120.5 ?
C12 C13 C8 . . 122.3(2) ?
C12 C13 Cl1B . . 115.1(3) ?
C8 C13 Cl1B . . 121.4(2) ?
C12 C13 H13A . . 118.8 ?
C8 C13 H13A . . 118.8 ?
O5 S2 O4 . . 119.97(11) ?
O5 S2 N2 . . 107.85(10) ?
O4 S2 N2 . . 103.72(9) ?
O5 S2 C14 . . 108.61(10) ?
O4 S2 C14 . . 108.75(11) ?
N2 S2 C14 . . 107.22(10) ?
C20 N2 S2 . . 124.21(14) ?
C20 N2 H2N . . 119.4(17) ?
S2 N2 H2N . . 115.8(17) ?
C19 C14 C15 . . 121.1(2) ?
C19 C14 S2 . . 119.95(17) ?
C15 C14 S2 . . 118.89(17) ?
C16 C15 C14 . . 118.6(2) ?
C16 C15 H15 . . 120.7 ?
C14 C15 H15 . . 120.7 ?
C15 C16 C17 . . 120.2(2) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C18 C17 C16 . . 120.8(3) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C17 C18 C19 . . 120.1(2) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C18 C19 C14 . . 119.2(2) ?
C18 C19 H19 . . 120.4 ?
C14 C19 H19 . . 120.4 ?
O6 C20 N2 . . 121.96(19) ?
O6 C20 C21 . . 124.54(19) ?
N2 C20 C21 . . 113.47(16) ?
C22 C21 C26 . . 117.3(2) ?
C22 C21 C20 . . 123.27(19) ?
C26 C21 C20 . . 119.43(19) ?
C21 C22 C23 . . 121.1(2) ?
C21 C22 Cl2 . . 121.50(18) ?
C23 C22 Cl2 . . 117.3(2) ?
C24 C23 C22 . . 119.9(3) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 120.3(3) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.2(3) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 121.2(2) ?
C25 C26 H26 . . 119.4 ?
C21 C26 H26 . . 119.4 ?
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
Cl1A C9 . 1.687(2) ?
Cl1B C13 . 1.565(4) ?
S1 O2 . 1.4137(18) ?
S1 O1 . 1.4320(16) ?
S1 N1 . 1.6683(19) ?
S1 C1 . 1.744(3) ?
O3 C7 . 1.211(2) ?
N1 C7 . 1.376(2) ?
N1 H1N . 0.845(17) ?
C1 C2 . 1.389(3) ?
C1 C6 . 1.389(3) ?
C2 C3 . 1.366(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.373(5) ?
C3 H3 . 0.93 ?
C4 C5 . 1.371(5) ?
C4 H4 . 0.93 ?
C5 C6 . 1.381(4) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C8 . 1.490(3) ?
C8 C13 . 1.380(3) ?
C8 C9 . 1.389(3) ?
C9 C10 . 1.387(3) ?
C9 H13B . 0.93 ?
C10 C11 . 1.361(4) ?
C10 H10 . 0.93 ?
C11 C12 . 1.363(4) ?
C11 H11 . 0.93 ?
C12 C13 . 1.373(3) ?
C12 H12 . 0.93 ?
C13 H13A . 0.93 ?
Cl2 C22 . 1.727(3) ?
S2 O5 . 1.4201(17) ?
S2 O4 . 1.4261(16) ?
S2 N2 . 1.6506(17) ?
S2 C14 . 1.754(2) ?
O6 C20 . 1.204(2) ?
N2 C20 . 1.383(3) ?
N2 H2N . 0.822(16) ?
C14 C19 . 1.380(3) ?
C14 C15 . 1.386(3) ?
C15 C16 . 1.376(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.377(4) ?
C16 H16 . 0.93 ?
C17 C18 . 1.366(4) ?
C17 H17 . 0.93 ?
C18 C19 . 1.375(3) ?
C18 H18 . 0.93 ?
C19 H19 . 0.93 ?
C20 C21 . 1.495(3) ?
C21 C22 . 1.388(3) ?
C21 C26 . 1.396(3) ?
C22 C23 . 1.392(4) ?
C23 C24 . 1.363(4) ?
C23 H23 . 0.93 ?
C24 C25 . 1.366(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.380(3) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
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
N1 H1N O1 2_655 0.84(2) 2.09(2) 2.922(2) 168(2)
N2 H2N O3 1_455 0.82(2) 2.06(2) 2.883(2) 179(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S1 N1 C7 . . . . 59.3(2) ?
O1 S1 N1 C7 . . . . -172.73(19) ?
C1 S1 N1 C7 . . . . -59.0(2) ?
O2 S1 C1 C2 . . . . 166.94(17) ?
O1 S1 C1 C2 . . . . 33.6(2) ?
N1 S1 C1 C2 . . . . -75.60(19) ?
O2 S1 C1 C6 . . . . -15.2(2) ?
O1 S1 C1 C6 . . . . -148.54(18) ?
N1 S1 C1 C6 . . . . 102.27(19) ?
C6 C1 C2 C3 . . . . -0.4(3) ?
S1 C1 C2 C3 . . . . 177.40(19) ?
C1 C2 C3 C4 . . . . 0.5(4) ?
C2 C3 C4 C5 . . . . -0.2(4) ?
C3 C4 C5 C6 . . . . -0.3(5) ?
C4 C5 C6 C1 . . . . 0.3(4) ?
C2 C1 C6 C5 . . . . 0.0(3) ?
S1 C1 C6 C5 . . . . -177.8(2) ?
S1 N1 C7 O3 . . . . -10.0(3) ?
S1 N1 C7 C8 . . . . 169.48(16) ?
O3 C7 C8 C13 . . . . -134.5(2) ?
N1 C7 C8 C13 . . . . 46.0(3) ?
O3 C7 C8 C9 . . . . 45.0(3) ?
N1 C7 C8 C9 . . . . -134.4(2) ?
C13 C8 C9 C10 . . . . -0.3(3) ?
C7 C8 C9 C10 . . . . -179.9(2) ?
C13 C8 C9 Cl1A . . . . -178.19(16) ?
C7 C8 C9 Cl1A . . . . 2.2(3) ?
C8 C9 C10 C11 . . . . 0.5(4) ?
Cl1A C9 C10 C11 . . . . 178.5(2) ?
C9 C10 C11 C12 . . . . 0.1(4) ?
C10 C11 C12 C13 . . . . -0.9(4) ?
C11 C12 C13 C8 . . . . 1.1(4) ?
C11 C12 C13 Cl1B . . . . 169.1(3) ?
C9 C8 C13 C12 . . . . -0.5(3) ?
C7 C8 C13 C12 . . . . 179.1(2) ?
C9 C8 C13 Cl1B . . . . -167.7(2) ?
C7 C8 C13 Cl1B . . . . 11.9(3) ?
O5 S2 N2 C20 . . . . 49.5(2) ?
O4 S2 N2 C20 . . . . 177.73(18) ?
C14 S2 N2 C20 . . . . -67.30(19) ?
O5 S2 C14 C19 . . . . -16.8(2) ?
O4 S2 C14 C19 . . . . -148.99(18) ?
N2 S2 C14 C19 . . . . 99.45(18) ?
O5 S2 C14 C15 . . . . 161.18(17) ?
O4 S2 C14 C15 . . . . 29.0(2) ?
N2 S2 C14 C15 . . . . -82.52(18) ?
C19 C14 C15 C16 . . . . -0.7(3) ?
S2 C14 C15 C16 . . . . -178.68(19) ?
C14 C15 C16 C17 . . . . 1.3(4) ?
C15 C16 C17 C18 . . . . -0.9(4) ?
C16 C17 C18 C19 . . . . -0.2(4) ?
C17 C18 C19 C14 . . . . 0.8(4) ?
C15 C14 C19 C18 . . . . -0.4(3) ?
S2 C14 C19 C18 . . . . 177.59(19) ?
S2 N2 C20 O6 . . . . 7.9(3) ?
S2 N2 C20 C21 . . . . -170.30(15) ?
O6 C20 C21 C22 . . . . 39.0(3) ?
N2 C20 C21 C22 . . . . -142.8(2) ?
O6 C20 C21 C26 . . . . -138.5(2) ?
N2 C20 C21 C26 . . . . 39.6(3) ?
C26 C21 C22 C23 . . . . -1.2(3) ?
C20 C21 C22 C23 . . . . -178.8(2) ?
C26 C21 C22 Cl2 . . . . -178.16(17) ?
C20 C21 C22 Cl2 . . . . 4.3(3) ?
C21 C22 C23 C24 . . . . 1.4(4) ?
Cl2 C22 C23 C24 . . . . 178.5(2) ?
C22 C23 C24 C25 . . . . -0.5(4) ?
C23 C24 C25 C26 . . . . -0.5(4) ?
C24 C25 C26 C21 . . . . 0.7(4) ?
C22 C21 C26 C25 . . . . 0.2(3) ?
C20 C21 C26 C25 . . . . 177.9(2) ?
