#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/07/2230748.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_2230748
loop_
_publ_author_name
'Khan, Islam Ullah'
'Mustafa, Ghulam'
'Akkurt, Mehmet'
_publ_section_title
;
 4-(4-Methoxybenzenesulfonamido)benzoic acid
;
_journal_coeditor_code           IS2741
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1857
_journal_paper_doi               10.1107/S1600536811025098
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H13 N O5 S'
_chemical_formula_moiety         'C14 H13 N O5 S'
_chemical_formula_sum            'C14 H13 N O5 S'
_chemical_formula_weight         307.32
_chemical_name_systematic
;
4-(4-Methoxybenzenesulfonamido)benzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.153(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6980(3)
_cell_length_b                   21.7471(8)
_cell_length_c                   14.5824(6)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3788
_cell_measurement_theta_min      2.3510
_cell_volume                     2747.20(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25188
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2007)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6806
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0440
_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)+(0.0499P)²+1.4970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                5475
_reflns_number_total             6806
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2741.cif
_cod_data_source_block           I
_cod_original_cell_volume        2747.21(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230748
_cod_database_fobs_code          2230748
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 -0.24733(5) 0.16859(2) 0.57376(4) 0.04190(10) Uani d . 1.000 . .
O O1 0.53350(14) 0.11383(6) 0.80744(9) 0.0418(4) Uani d . 1.000 . .
O O2 0.57070(16) 0.21434(6) 0.79480(13) 0.0606(5) Uani d D 1.000 . .
O O3 -0.36648(15) 0.20947(6) 0.53547(12) 0.0562(5) Uani d . 1.000 . .
O O4 -0.28249(17) 0.12512(7) 0.64187(11) 0.0564(5) Uani d . 1.000 . .
O O5 -0.0035(3) 0.02617(9) 0.27559(14) 0.0870(8) Uani d . 1.000 . .
N N1 -0.11308(18) 0.21531(7) 0.61562(13) 0.0469(5) Uani d D 1.000 . .
C C1 0.4873(2) 0.16478(8) 0.78203(12) 0.0373(5) Uani d . 1.000 . .
C C2 0.33184(19) 0.17603(8) 0.73538(12) 0.0349(5) Uani d . 1.000 . .
C C3 0.2252(2) 0.12892(8) 0.72183(12) 0.0371(5) Uani d . 1.000 . .
C C4 0.0773(2) 0.14010(8) 0.68239(13) 0.0407(5) Uani d . 1.000 . .
C C5 0.03454(19) 0.19958(8) 0.65561(12) 0.0361(5) Uani d . 1.000 . .
C C6 0.1406(2) 0.24698(8) 0.66846(13) 0.0417(5) Uani d . 1.000 . .
C C7 0.2870(2) 0.23542(9) 0.70806(14) 0.0444(6) Uani d . 1.000 . .
C C8 -0.1707(2) 0.12793(8) 0.48507(13) 0.0396(5) Uani d . 1.000 . .
C C9 -0.1128(2) 0.15868(9) 0.41275(16) 0.0511(7) Uani d . 1.000 . .
C C10 -0.0545(3) 0.12605(11) 0.34123(16) 0.0567(7) Uani d . 1.000 . .
C C11 -0.0575(3) 0.06309(11) 0.34217(17) 0.0599(8) Uani d . 1.000 . .
C C12 -0.1172(4) 0.03327(11) 0.4127(2) 0.0762(10) Uani d . 1.000 . .
C C13 -0.1732(3) 0.06474(10) 0.48410(17) 0.0612(8) Uani d . 1.000 . .
C C14 0.0691(3) 0.05350(15) 0.20391(19) 0.0827(10) Uani d . 1.000 . .
S S2 0.65408(5) 0.38949(2) 0.58411(3) 0.04100(10) Uani d . 1.000 . .
O O6 -0.15326(16) 0.40548(7) 0.37226(11) 0.0520(5) Uani d D 1.000 . .
O O7 -0.15559(17) 0.30391(7) 0.37416(16) 0.0794(7) Uani d . 1.000 . .
O O8 0.79224(15) 0.35378(7) 0.60408(11) 0.0537(5) Uani d . 1.000 . .
O O9 0.65854(17) 0.44420(7) 0.53070(11) 0.0550(5) Uani d . 1.000 . .
O O10 0.3728(2) 0.45077(9) 0.92259(12) 0.0764(7) Uani d . 1.000 . .
N N2 0.53708(18) 0.34000(7) 0.53111(12) 0.0440(5) Uani d D 1.000 . .
C C15 -0.0880(2) 0.35269(9) 0.38936(14) 0.0433(5) Uani d . 1.000 . .
C C16 0.07422(19) 0.35329(8) 0.42858(12) 0.0369(5) Uani d . 1.000 . .
C C17 0.1530(2) 0.40609(8) 0.45785(13) 0.0419(5) Uani d . 1.000 . .
C C18 0.3058(2) 0.40391(8) 0.49278(14) 0.0435(6) Uani d . 1.000 . .
C C19 0.38196(19) 0.34749(8) 0.49887(11) 0.0347(5) Uani d . 1.000 . .
C C20 0.3038(2) 0.29444(8) 0.46977(13) 0.0395(5) Uani d . 1.000 . .
C C21 0.1526(2) 0.29756(8) 0.43499(14) 0.0429(5) Uani d . 1.000 . .
C C22 0.57550(19) 0.40798(8) 0.68678(13) 0.0375(5) Uani d . 1.000 . .
C C23 0.5632(2) 0.36265(8) 0.75171(14) 0.0430(5) Uani d . 1.000 . .
C C24 0.4966(2) 0.37489(9) 0.83181(14) 0.0468(6) Uani d . 1.000 . .
C C25 0.4431(2) 0.43392(10) 0.84718(14) 0.0496(6) Uani d . 1.000 . .
C C26 0.4594(3) 0.48007(9) 0.78309(15) 0.0513(7) Uani d . 1.000 . .
C C27 0.5238(2) 0.46746(8) 0.70259(14) 0.0444(6) Uani d . 1.000 . .
C C28 0.3489(4) 0.40625(16) 0.9901(2) 0.1000(14) Uani d . 1.000 . .
H HN1 -0.129(3) 0.2526(7) 0.6033(15) 0.0500 Uiso d D 1.000 . .
H HO1 0.654(2) 0.2050(11) 0.8197(16) 0.0630 Uiso d D 1.000 . .
H H3 0.25340 0.08910 0.73950 0.0450 Uiso c R 1.000 . .
H H4 0.00680 0.10800 0.67380 0.0490 Uiso c R 1.000 . .
H H6 0.11270 0.28670 0.65020 0.0500 Uiso c R 1.000 . .
H H7 0.35730 0.26760 0.71680 0.0530 Uiso c R 1.000 . .
H H9 -0.11280 0.20140 0.41180 0.0610 Uiso c R 1.000 . .
H H10 -0.01380 0.14690 0.29320 0.0680 Uiso c R 1.000 . .
H H12 -0.12010 -0.00950 0.41260 0.0910 Uiso c R 1.000 . .
H H13 -0.21280 0.04330 0.53190 0.0730 Uiso c R 1.000 . .
H H14A -0.00400 0.07850 0.16740 0.1240 Uiso c R 1.000 . .
H H14B 0.10790 0.02210 0.16600 0.1240 Uiso c R 1.000 . .
H H14C 0.15310 0.07870 0.22920 0.1240 Uiso c R 1.000 . .
H HN2 0.571(2) 0.3049(8) 0.5344(15) 0.0490 Uiso d D 1.000 . .
H HO2 -0.245(2) 0.3998(11) 0.3583(17) 0.0610 Uiso d D 1.000 . .
H H17 0.10200 0.44370 0.45390 0.0500 Uiso c R 1.000 . .
H H18 0.35740 0.43970 0.51200 0.0520 Uiso c R 1.000 . .
H H20 0.35420 0.25670 0.47390 0.0470 Uiso c R 1.000 . .
H H21 0.10130 0.26170 0.41530 0.0520 Uiso c R 1.000 . .
H H23 0.60040 0.32340 0.74130 0.0520 Uiso c R 1.000 . .
H H24 0.48740 0.34410 0.87520 0.0560 Uiso c R 1.000 . .
H H26 0.42660 0.51980 0.79470 0.0620 Uiso c R 1.000 . .
H H27 0.53290 0.49820 0.65910 0.0530 Uiso c R 1.000 . .
H H28A 0.28250 0.37450 0.96350 0.1500 Uiso c R 1.000 . .
H H28B 0.30170 0.42530 1.04000 0.1500 Uiso c R 1.000 . .
H H28C 0.44620 0.38870 1.01290 0.1500 Uiso c R 1.000 . .
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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O4 . . . 119.23(9) no
O3 S1 N1 . . . 103.16(8) no
O3 S1 C8 . . . 109.55(10) no
O4 S1 N1 . . . 110.19(10) no
O4 S1 C8 . . . 107.48(9) no
N1 S1 C8 . . . 106.58(9) no
O9 S2 N2 . . . 109.83(9) no
O9 S2 C22 . . . 107.95(9) no
N2 S2 C22 . . . 106.44(8) no
O8 S2 C22 . . . 109.55(9) no
O8 S2 O9 . . . 119.89(9) no
O8 S2 N2 . . . 102.38(8) no
C11 O5 C14 . . . 119.0(2) no
C1 O2 HO1 . . . 108.8(17) no
C25 O10 C28 . . . 119.1(2) no
C15 O6 HO2 . . . 108.4(17) no
S1 N1 C5 . . . 127.10(13) no
C5 N1 HN1 . . . 116.8(17) no
S1 N1 HN1 . . . 115.1(17) no
S2 N2 C19 . . . 128.76(13) no
C19 N2 HN2 . . . 117.4(13) no
S2 N2 HN2 . . . 112.5(13) no
O1 C1 O2 . . . 122.80(16) no
O1 C1 C2 . . . 123.41(16) no
O2 C1 C2 . . . 113.78(15) no
C3 C2 C7 . . . 118.51(16) no
C1 C2 C7 . . . 120.31(16) no
C1 C2 C3 . . . 121.11(16) no
C2 C3 C4 . . . 121.04(16) no
C3 C4 C5 . . . 119.68(16) no
N1 C5 C6 . . . 116.62(15) no
N1 C5 C4 . . . 123.66(16) no
C4 C5 C6 . . . 119.72(16) no
C5 C6 C7 . . . 120.13(17) no
C2 C7 C6 . . . 120.92(17) no
C9 C8 C13 . . . 118.86(19) no
S1 C8 C13 . . . 120.45(16) no
S1 C8 C9 . . . 120.63(14) no
C8 C9 C10 . . . 120.45(19) no
C9 C10 C11 . . . 119.5(2) no
O5 C11 C10 . . . 124.7(2) no
C10 C11 C12 . . . 119.6(2) no
O5 C11 C12 . . . 115.7(2) no
C11 C12 C13 . . . 121.5(2) no
C8 C13 C12 . . . 120.0(2) no
C4 C3 H3 . . . 119.00 no
C2 C3 H3 . . . 120.00 no
C3 C4 H4 . . . 120.00 no
C5 C4 H4 . . . 120.00 no
C7 C6 H6 . . . 120.00 no
C5 C6 H6 . . . 120.00 no
C2 C7 H7 . . . 120.00 no
C6 C7 H7 . . . 120.00 no
C10 C9 H9 . . . 120.00 no
C8 C9 H9 . . . 120.00 no
C9 C10 H10 . . . 120.00 no
C11 C10 H10 . . . 120.00 no
C11 C12 H12 . . . 119.00 no
C13 C12 H12 . . . 119.00 no
C12 C13 H13 . . . 120.00 no
C8 C13 H13 . . . 120.00 no
H14A C14 H14C . . . 109.00 no
H14B C14 H14C . . . 109.00 no
O5 C14 H14A . . . 109.00 no
H14A C14 H14B . . . 109.00 no
O5 C14 H14B . . . 109.00 no
O5 C14 H14C . . . 110.00 no
O6 C15 O7 . . . 122.59(17) no
O6 C15 C16 . . . 117.04(16) no
O7 C15 C16 . . . 120.37(17) no
C15 C16 C21 . . . 117.72(16) no
C15 C16 C17 . . . 123.83(16) no
C17 C16 C21 . . . 118.44(16) no
C16 C17 C18 . . . 121.23(16) no
C17 C18 C19 . . . 119.35(16) no
C18 C19 C20 . . . 119.74(16) no
N2 C19 C18 . . . 124.27(16) no
N2 C19 C20 . . . 115.98(15) no
C19 C20 C21 . . . 120.06(16) no
C16 C21 C20 . . . 121.18(16) no
S2 C22 C23 . . . 118.99(14) no
S2 C22 C27 . . . 120.76(14) no
C23 C22 C27 . . . 120.24(17) no
C22 C23 C24 . . . 120.65(17) no
C23 C24 C25 . . . 119.21(18) no
O10 C25 C26 . . . 115.58(19) no
O10 C25 C24 . . . 124.20(19) no
C24 C25 C26 . . . 120.22(19) no
C25 C26 C27 . . . 120.38(18) no
C22 C27 C26 . . . 119.25(18) no
C16 C17 H17 . . . 119.00 no
C18 C17 H17 . . . 119.00 no
C17 C18 H18 . . . 120.00 no
C19 C18 H18 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C21 C20 H20 . . . 120.00 no
C16 C21 H21 . . . 119.00 no
C20 C21 H21 . . . 119.00 no
C22 C23 H23 . . . 120.00 no
C24 C23 H23 . . . 120.00 no
C23 C24 H24 . . . 120.00 no
C25 C24 H24 . . . 120.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
C22 C27 H27 . . . 120.00 no
C26 C27 H27 . . . 120.00 no
O10 C28 H28A . . . 109.00 no
O10 C28 H28B . . . 109.00 no
O10 C28 H28C . . . 110.00 no
H28A C28 H28B . . . 110.00 no
H28A C28 H28C . . . 109.00 no
H28B C28 H28C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . . 1.4395(15) no
S1 O4 . . 1.4242(16) no
S1 N1 . . 1.6249(17) no
S1 C8 . . 1.7475(19) no
S2 O8 . . 1.4385(15) no
S2 O9 . . 1.4245(16) no
S2 N2 . . 1.6279(17) no
S2 C22 . . 1.7476(19) no
O1 C1 . . 1.225(2) no
O2 C1 . . 1.303(2) no
O5 C11 . . 1.375(3) no
O5 C14 . . 1.401(4) no
O2 HO1 . . 0.807(19) no
O6 C15 . . 1.295(2) no
O7 C15 . . 1.223(2) no
O10 C25 . . 1.356(3) no
O10 C28 . . 1.409(4) no
O6 HO2 . . 0.815(18) no
N1 C5 . . 1.404(2) no
N1 HN1 . . 0.839(16) no
N2 C19 . . 1.398(2) no
N2 HN2 . . 0.818(18) no
C1 C2 . . 1.478(2) no
C2 C7 . . 1.397(3) no
C2 C3 . . 1.384(2) no
C3 C4 . . 1.383(2) no
C4 C5 . . 1.392(2) no
C5 C6 . . 1.385(2) no
C6 C7 . . 1.373(3) no
C8 C9 . . 1.382(3) no
C8 C13 . . 1.374(3) no
C9 C10 . . 1.394(3) no
C10 C11 . . 1.370(3) no
C11 C12 . . 1.358(4) no
C12 C13 . . 1.371(4) no
C3 H3 . . 0.9300 no
C4 H4 . . 0.9300 no
C6 H6 . . 0.9300 no
C7 H7 . . 0.9300 no
C9 H9 . . 0.9300 no
C10 H10 . . 0.9300 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14A . . 0.9600 no
C14 H14B . . 0.9600 no
C14 H14C . . 0.9600 no
C15 C16 . . 1.474(2) no
C16 C21 . . 1.390(2) no
C16 C17 . . 1.385(2) no
C17 C18 . . 1.381(3) no
C18 C19 . . 1.393(2) no
C19 C20 . . 1.386(2) no
C20 C21 . . 1.368(3) no
C22 C27 . . 1.395(2) no
C22 C23 . . 1.378(3) no
C23 C24 . . 1.376(3) no
C24 C25 . . 1.391(3) no
C25 C26 . . 1.387(3) no
C26 C27 . . 1.373(3) no
C17 H17 . . 0.9300 no
C18 H18 . . 0.9300 no
C20 H20 . . 0.9300 no
C21 H21 . . 0.9300 no
C23 H23 . . 0.9300 no
C24 H24 . . 0.9300 no
C26 H26 . . 0.9300 no
C27 H27 . . 0.9300 no
C28 H28A . . 0.9600 no
C28 H28B . . 0.9600 no
C28 H28C . . 0.9600 no
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
_geom_hbond_publ_flag
N1 HN1 O8 1_455 0.839(16) 2.305(17) 3.122(2) 165(2) yes
O2 HO1 O7 4_655 0.807(19) 1.782(19) 2.583(2) 172(2) yes
N2 HN2 O3 1_655 0.818(18) 2.145(17) 2.959(2) 173.1(19) yes
O6 HO2 O1 4_454 0.815(18) 2.023(19) 2.8338(19) 173(2) yes
C4 H4 O4 . 0.93 2.54 3.149(2) 123 yes
C7 H7 O2 . 0.93 2.39 2.709(2) 100 no
C9 H9 O7 . 0.93 2.32 3.224(3) 165 yes
C13 H13 O4 . 0.93 2.51 2.883(3) 105 no
C13 H13 O10 2_546 0.93 2.57 3.381(3) 146 yes
C14 H14A O8 4_454 0.96 2.42 3.370(3) 169 yes
C23 H23 O2 . 0.93 2.52 3.286(2) 140 yes
C26 H26 O1 2_656 0.93 2.57 3.197(2) 125 yes
C27 H27 O9 . 0.93 2.54 2.905(3) 104 no
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
O3 S1 N1 C5 . . . . -175.24(17) no
O4 S1 N1 C5 . . . . 56.43(19) no
C8 S1 N1 C5 . . . . -59.89(19) no
N1 S1 C8 C9 . . . . -56.08(18) no
O3 S1 C8 C9 . . . . 54.89(17) no
O4 S1 C8 C9 . . . . -174.20(15) no
N1 S1 C8 C13 . . . . 126.77(18) no
O3 S1 C8 C13 . . . . -122.27(18) no
O4 S1 C8 C13 . . . . 8.7(2) no
O8 S2 C22 C23 . . . . -46.00(17) no
O8 S2 C22 C27 . . . . 134.90(15) no
O9 S2 C22 C23 . . . . -178.14(14) no
N2 S2 C22 C23 . . . . 64.00(16) no
C22 S2 N2 C19 . . . . 61.60(18) no
O9 S2 C22 C27 . . . . 2.76(17) no
N2 S2 C22 C27 . . . . -115.10(15) no
O9 S2 N2 C19 . . . . -55.01(19) no
O8 S2 N2 C19 . . . . 176.56(16) no
C14 O5 C11 C10 . . . . 4.3(4) no
C14 O5 C11 C12 . . . . -175.8(3) no
C28 O10 C25 C24 . . . . -1.0(3) no
C28 O10 C25 C26 . . . . 178.7(2) no
S1 N1 C5 C4 . . . . -13.7(3) no
S1 N1 C5 C6 . . . . 166.56(15) no
S2 N2 C19 C20 . . . . -169.78(14) no
S2 N2 C19 C18 . . . . 11.7(3) no
O1 C1 C2 C7 . . . . -179.84(17) no
O2 C1 C2 C3 . . . . -175.85(17) no
O2 C1 C2 C7 . . . . 1.0(3) no
O1 C1 C2 C3 . . . . 3.4(3) no
C3 C2 C7 C6 . . . . -0.1(3) no
C1 C2 C3 C4 . . . . 176.70(17) no
C7 C2 C3 C4 . . . . -0.2(3) no
C1 C2 C7 C6 . . . . -177.01(17) no
C2 C3 C4 C5 . . . . 0.1(3) no
C3 C4 C5 C6 . . . . 0.2(3) no
C3 C4 C5 N1 . . . . -179.58(17) no
N1 C5 C6 C7 . . . . 179.32(18) no
C4 C5 C6 C7 . . . . -0.5(3) no
C5 C6 C7 C2 . . . . 0.4(3) no
S1 C8 C9 C10 . . . . -178.76(17) no
C13 C8 C9 C10 . . . . -1.6(3) no
S1 C8 C13 C12 . . . . 178.0(2) no
C9 C8 C13 C12 . . . . 0.7(4) no
C8 C9 C10 C11 . . . . 1.2(3) no
C9 C10 C11 O5 . . . . 180.0(2) no
C9 C10 C11 C12 . . . . 0.0(4) no
C10 C11 C12 C13 . . . . -0.8(5) no
O5 C11 C12 C13 . . . . 179.2(3) no
C11 C12 C13 C8 . . . . 0.5(4) no
O7 C15 C16 C17 . . . . -172.0(2) no
O6 C15 C16 C17 . . . . 8.0(3) no
O6 C15 C16 C21 . . . . -170.94(18) no
O7 C15 C16 C21 . . . . 9.0(3) no
C21 C16 C17 C18 . . . . -0.1(3) no
C17 C16 C21 C20 . . . . 0.4(3) no
C15 C16 C17 C18 . . . . -179.01(18) no
C15 C16 C21 C20 . . . . 179.36(18) no
C16 C17 C18 C19 . . . . -0.2(3) no
C17 C18 C19 C20 . . . . 0.1(3) no
C17 C18 C19 N2 . . . . 178.53(17) no
N2 C19 C20 C21 . . . . -178.38(17) no
C18 C19 C20 C21 . . . . 0.2(3) no
C19 C20 C21 C16 . . . . -0.4(3) no
S2 C22 C27 C26 . . . . 178.50(16) no
C23 C22 C27 C26 . . . . -0.6(3) no
S2 C22 C23 C24 . . . . -177.51(14) no
C27 C22 C23 C24 . . . . 1.6(3) no
C22 C23 C24 C25 . . . . -0.7(3) no
C23 C24 C25 C26 . . . . -1.1(3) no
C23 C24 C25 O10 . . . . 178.56(18) no
O10 C25 C26 C27 . . . . -177.6(2) no
C24 C25 C26 C27 . . . . 2.2(3) no
C25 C26 C27 C22 . . . . -1.3(3) no
