#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/92/2229236.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_2229236
loop_
_publ_author_name
Aziz-ur-Rehman
'Yasin, Amina'
'Akkurt, Mehmet'
'Abbas, Nadia'
'Abbasi, Muhammad Athar'
'Khan, Islam Ullah'
_publ_section_title
;
 N-(2-Hydroxy-1,1-dimethylethyl)-4-methylbenzenesulfonamide
;
_journal_coeditor_code           SJ5093
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o295
_journal_paper_doi               10.1107/S1600536811000614
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H17 N O3 S'
_chemical_formula_moiety         'C11 H17 N O3 S'
_chemical_formula_sum            'C11 H17 N O3 S'
_chemical_formula_weight         243.33
_chemical_name_systematic
;
N-(2-Hydroxy-1,1-dimethylethyl)-4-methylbenzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.755(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4870(3)
_cell_length_b                   9.0760(3)
_cell_length_c                   13.4930(5)
_cell_measurement_reflns_used    3805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.71
_cell_volume                     1272.52(7)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11733
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0748P)²+0.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2361
_reflns_number_total             3116
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj5093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2229236
_cod_database_fobs_code          2229236
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
S S1 0.47716(4) 0.43875(5) 0.17517(3) 0.0489(2) Uani . . 1.000
O O1 0.53388(14) 0.34471(17) 0.10820(12) 0.0738(6) Uani . . 1.000
O O2 0.54916(15) 0.56058(18) 0.21936(14) 0.0805(6) Uani . . 1.000
O O3A 0.2711(12) 0.7568(11) 0.0084(7) 0.086(3) Uani . . 0.592(4)
N N1 0.34572(13) 0.49570(15) 0.11298(10) 0.0417(4) Uani . . 1.000
C C1 0.43891(15) 0.32645(19) 0.27376(12) 0.0430(5) Uani . . 1.000
C C2 0.4783(2) 0.3647(2) 0.37187(15) 0.0639(7) Uani . . 1.000
C C3 0.4433(3) 0.2773(3) 0.44705(16) 0.0779(9) Uani . . 1.000
C C4 0.3693(2) 0.1524(3) 0.42712(16) 0.0672(7) Uani . . 1.000
C C5 0.3328(2) 0.1157(3) 0.32844(17) 0.0669(7) Uani . . 1.000
C C6 0.36707(19) 0.2008(2) 0.25219(14) 0.0571(6) Uani . . 1.000
C C7 0.3293(3) 0.0610(4) 0.5110(2) 0.1129(14) Uani . . 1.000
C C8 0.25142(16) 0.6009(2) 0.14690(13) 0.0469(5) Uani . . 1.000
C C9A 0.1880(3) 0.6689(4) 0.0581(2) 0.0521(10) Uani . . 0.592(4)
C C10A 0.3165(3) 0.7094(4) 0.2253(3) 0.0617(11) Uani . . 0.592(4)
C C11A 0.1552(3) 0.5071(4) 0.1991(3) 0.0551(11) Uani . . 0.592(4)
C C9B 0.2902(5) 0.7615(5) 0.1091(4) 0.0577(16) Uani . . 0.408(4)
C C10B 0.1167(5) 0.5723(7) 0.0779(5) 0.078(2) Uani . . 0.408(4)
O O3B 0.2923(17) 0.7726(13) 0.0068(8) 0.060(3) Uani . . 0.408(4)
C C11B 0.2318(7) 0.6089(7) 0.2491(4) 0.078(2) Uani . . 0.408(4)
H H1 0.32740 0.46180 0.05320 0.0500 Uiso calc R 1.000
H H9A1 0.15060 0.59280 0.01270 0.0620 Uiso calc . 0.592(4)
H H5 0.28380 0.03130 0.31310 0.0800 Uiso calc R 1.000
H H6 0.34180 0.17360 0.18600 0.0680 Uiso calc R 1.000
H H7A 0.38440 0.08280 0.57200 0.1690 Uiso calc R 1.000
H H7B 0.33600 -0.04170 0.49540 0.1690 Uiso calc R 1.000
H H7C 0.24180 0.08370 0.51900 0.1690 Uiso calc R 1.000
H H10A 0.35700 0.65560 0.28230 0.0920 Uiso calc . 0.592(4)
H H10B 0.25290 0.77470 0.24570 0.0920 Uiso calc . 0.592(4)
H H10C 0.38010 0.76560 0.19680 0.0920 Uiso calc . 0.592(4)
H H11A 0.19980 0.46320 0.25860 0.0830 Uiso calc . 0.592(4)
H H11B 0.11900 0.43110 0.15440 0.0830 Uiso calc . 0.592(4)
H H11C 0.08760 0.56940 0.21640 0.0830 Uiso calc . 0.592(4)
H H2 0.52800 0.44860 0.38710 0.0770 Uiso calc R 1.000
H H9A2 0.11830 0.72980 0.07540 0.0620 Uiso calc . 0.592(4)
H H3 0.47040 0.30320 0.51320 0.0940 Uiso calc R 1.000
H H3A 0.32910 0.70550 -0.00800 0.1290 Uiso calc . 0.592(4)
H H9B1 0.22970 0.83320 0.12860 0.0690 Uiso calc . 0.408(4)
H H3B 0.34680 0.71640 -0.00990 0.0900 Uiso calc . 0.408(4)
H H9B2 0.37480 0.78700 0.14320 0.0690 Uiso calc . 0.408(4)
H H10D 0.13040 0.56780 0.00910 0.1180 Uiso calc . 0.408(4)
H H10E 0.05830 0.65120 0.08680 0.1180 Uiso calc . 0.408(4)
H H10F 0.08080 0.48070 0.09670 0.1180 Uiso calc . 0.408(4)
H H11D 0.20820 0.51350 0.27130 0.1180 Uiso calc . 0.408(4)
H H11E 0.16430 0.67800 0.25610 0.1180 Uiso calc . 0.408(4)
H H11F 0.30980 0.64070 0.28890 0.1180 Uiso calc . 0.408(4)
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
O1 S1 O2 . . . 119.08(9) no
O1 S1 N1 . . . 105.30(8) no
O1 S1 C1 . . . 106.74(9) no
O2 S1 N1 . . . 109.85(9) no
O2 S1 C1 . . . 107.13(9) no
N1 S1 C1 . . . 108.34(7) no
C9A O3A H3A . . . 110.00 no
C9B O3B H3B . . . 109.00 no
S1 N1 C8 . . . 127.33(11) no
S1 N1 H1 . . . 116.00 no
C8 N1 H1 . . . 116.00 no
S1 C1 C2 . . . 120.66(14) no
S1 C1 C6 . . . 119.53(13) no
C2 C1 C6 . . . 119.80(16) no
C1 C2 C3 . . . 119.22(19) no
C2 C3 C4 . . . 121.9(2) no
C3 C4 C7 . . . 120.8(2) no
C5 C4 C7 . . . 121.6(2) no
C3 C4 C5 . . . 117.6(2) no
C4 C5 C6 . . . 121.5(2) no
C1 C6 C5 . . . 119.94(18) no
N1 C8 C9B . . . 106.0(2) no
N1 C8 C11B . . . 121.3(3) no
C9A C8 C10A . . . 114.4(2) no
N1 C8 C10B . . . 106.7(3) no
C10A C8 C11A . . . 107.1(2) no
C9B C8 C10B . . . 101.7(3) no
C9B C8 C11B . . . 109.6(3) no
C10B C8 C11B . . . 109.8(4) no
N1 C8 C9A . . . 105.79(18) no
N1 C8 C10A . . . 111.75(17) no
C9A C8 C11A . . . 111.0(2) no
N1 C8 C11A . . . 106.60(18) no
O3A C9A C8 . . . 113.2(5) no
O3B C9B C8 . . . 114.7(6) no
C3 C2 H2 . . . 120.00 no
C1 C2 H2 . . . 120.00 no
C4 C3 H3 . . . 119.00 no
C2 C3 H3 . . . 119.00 no
C4 C5 H5 . . . 119.00 no
C6 C5 H5 . . . 119.00 no
C5 C6 H6 . . . 120.00 no
C1 C6 H6 . . . 120.00 no
C4 C7 H7A . . . 110.00 no
C4 C7 H7C . . . 109.00 no
H7A C7 H7B . . . 110.00 no
H7A C7 H7C . . . 109.00 no
H7B C7 H7C . . . 109.00 no
C4 C7 H7B . . . 109.00 no
O3A C9A H9A1 . . . 109.00 no
O3A C9A H9A2 . . . 109.00 no
C8 C9A H9A2 . . . 109.00 no
H9A1 C9A H9A2 . . . 108.00 no
C8 C9A H9A1 . . . 109.00 no
O3B C9B H9B1 . . . 109.00 no
O3B C9B H9B2 . . . 109.00 no
C8 C9B H9B1 . . . 109.00 no
C8 C9B H9B2 . . . 109.00 no
H9B1 C9B H9B2 . . . 108.00 no
H10A C10A H10B . . . 109.00 no
H10A C10A H10C . . . 110.00 no
C8 C10A H10A . . . 109.00 no
C8 C10A H10B . . . 109.00 no
C8 C10A H10C . . . 109.00 no
H10B C10A H10C . . . 110.00 no
C8 C10B H10D . . . 109.00 no
H10D C10B H10E . . . 110.00 no
H10D C10B H10F . . . 110.00 no
H10E C10B H10F . . . 109.00 no
C8 C10B H10E . . . 109.00 no
C8 C10B H10F . . . 109.00 no
H11B C11A H11C . . . 109.00 no
H11A C11A H11B . . . 110.00 no
H11A C11A H11C . . . 109.00 no
C8 C11A H11A . . . 109.00 no
C8 C11A H11B . . . 109.00 no
C8 C11A H11C . . . 109.00 no
C8 C11B H11D . . . 109.00 no
C8 C11B H11E . . . 109.00 no
C8 C11B H11F . . . 109.00 no
H11D C11B H11E . . . 110.00 no
H11D C11B H11F . . . 109.00 no
H11E C11B H11F . . . 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 O1 . . 1.4297(16) no
S1 O2 . . 1.4237(17) no
S1 N1 . . 1.5997(14) no
S1 C1 . . 1.7645(17) no
O3A C9A . . 1.415(12) no
O3B C9B . . 1.387(12) no
O3A H3A . . 0.8200 no
O3B H3B . . 0.8200 no
N1 C8 . . 1.490(2) no
N1 H1 . . 0.8600 no
C1 C2 . . 1.377(3) no
C1 C6 . . 1.376(3) no
C2 C3 . . 1.376(3) no
C3 C4 . . 1.380(4) no
C4 C5 . . 1.376(3) no
C4 C7 . . 1.508(4) no
C5 C6 . . 1.373(3) no
C8 C10B . . 1.605(6) no
C8 C11B . . 1.423(6) no
C8 C9B . . 1.614(5) no
C8 C9A . . 1.430(3) no
C8 C10A . . 1.536(4) no
C8 C11A . . 1.559(4) no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 H6 . . 0.9300 no
C7 H7A . . 0.9600 no
C7 H7C . . 0.9600 no
C7 H7B . . 0.9600 no
C9A H9A1 . . 0.9700 no
C9A H9A2 . . 0.9700 no
C9B H9B2 . . 0.9700 no
C9B H9B1 . . 0.9700 no
C10A H10C . . 0.9600 no
C10A H10A . . 0.9600 no
C10A H10B . . 0.9600 no
C10B H10E . . 0.9600 no
C10B H10F . . 0.9600 no
C10B H10D . . 0.9600 no
C11A H11C . . 0.9600 no
C11A H11A . . 0.9600 no
C11A H11B . . 0.9600 no
C11B H11D . . 0.9600 no
C11B H11E . . 0.9600 no
C11B H11F . . 0.9600 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 H10A 2.8400 . . no
S1 H10C 3.1600 . . no
S1 H11F 3.0900 . . no
O1 C9A 3.404(3) . 2_545 no
O1 O3A 2.894(12) . 3_665 no
O1 O3B 2.762(15) . 3_665 no
O2 C10A 2.799(4) . . no
O3A N1 2.815(10) . . no
O3A N1 2.888(10) . 2_555 no
O3A O1 2.894(12) . 3_665 no
O3B O1 2.762(15) . 3_665 no
O3B N1 2.859(13) . 2_555 no
O3B C10B 3.148(14) . 2_555 no
O3B N1 2.910(12) . . no
O1 H3B 2.0200 . 3_665 no
O1 H3A 2.1500 . 3_665 no
O1 H6 2.8500 . . no
O1 H11B 2.7000 . 4_555 no
O2 H2 2.5200 . . no
O2 H10C 2.5600 . . no
O2 H11E 2.6800 . 4_565 no
O2 H9B2 2.8500 . . no
O2 H11F 2.8900 . . no
O2 H5 2.7400 . 4_555 no
O2 H10B 2.5900 . 4_565 no
O2 H10A 2.4500 . . no
O2 H9A2 2.8800 . 4_565 no
O2 H9B1 2.5800 . 4_565 no
O3A H10C 2.6400 . . no
O3A H6 2.8300 . 2_555 no
O3A H1 2.7900 . . no
O3A H1 2.2300 . 2_555 no
O3B H10D 2.8200 . 2_555 no
O3B H10D 2.5200 . . no
O3B H1 2.2100 . 2_555 no
O3B H10F 2.7900 . 2_555 no
O3B H1 2.9000 . . no
N1 O3B 2.910(12) . . no
N1 O3A 2.815(10) . . no
N1 O3B 2.859(13) . 2_545 no
N1 O3A 2.888(10) . 2_545 no
N1 H3A 2.5000 . . no
N1 H3B 2.6000 . . no
C1 C11B 3.347(7) . . no
C1 C11A 3.427(4) . . no
C6 C11A 3.571(4) . . no
C7 C11B 3.411(6) . 2_546 no
C9A O1 3.404(3) . 2_555 no
C10A O2 2.799(4) . . no
C10B C10B 3.278(9) . 3_565 no
C10B O3B 3.148(14) . 2_545 no
C11A C6 3.571(4) . . no
C11A C1 3.427(4) . . no
C11B C1 3.347(7) . . no
C11B C7 3.411(6) . 2_556 no
C1 H11D 2.9500 . . no
C1 H11A 2.7800 . . no
C6 H11A 2.9700 . . no
C7 H11D 3.0500 . 2_546 no
C9A H1 3.0500 . 2_555 no
C9B H10E 2.9800 . 4_565 no
C9B H1 2.9800 . 2_555 no
C10B H10D 2.9800 . 3_565 no
C10B H10F 2.9600 . 3_565 no
C10B H9B2 3.0700 . 4_465 no
C11B H7A 2.8600 . 2_556 no
H1 H3B 2.4800 . . no
H1 H10D 2.2800 . . no
H1 O3B 2.9000 . . no
H1 C9A 3.0500 . 2_545 no
H1 O3B 2.2100 . 2_545 no
H1 O3A 2.2300 . 2_545 no
H1 O3A 2.7900 . . no
H1 H9A1 2.2100 . . no
H1 H3A 2.3600 . . no
H1 C9B 2.9800 . 2_545 no
H9A1 H1 2.2100 . . no
H9A1 H11B 2.4700 . . no
H2 O2 2.5200 . . no
H9A2 H11C 2.4500 . . no
H9A2 O2 2.8800 . 4_465 no
H9A2 H10B 2.5600 . . no
H3 H7A 2.3700 . . no
H9B1 H10E 2.4500 . . no
H9B1 H11E 2.3900 . . no
H9B1 O2 2.5800 . 4_465 no
H3A N1 2.5000 . . no
H3A H1 2.3600 . . no
H3A O1 2.1500 . 3_665 no
H3B N1 2.6000 . . no
H3B H1 2.4800 . . no
H3B O1 2.0200 . 3_665 no
H9B2 O2 2.8500 . . no
H9B2 H11F 2.5400 . . no
H9B2 H10E 2.2300 . 4_565 no
H9B2 C10B 3.0700 . 4_565 no
H5 H10B 2.5100 . 1_545 no
H5 O2 2.7400 . 4_455 no
H5 H7B 2.5300 . . no
H6 O3A 2.8300 . 2_545 no
H6 O1 2.8500 . . no
H7A H3 2.3700 . . no
H7A H11E 2.5900 . 2_546 no
H7A C11B 2.8600 . 2_546 no
H7A H11D 2.5200 . 2_546 no
H7B H5 2.5300 . . no
H10A S1 2.8400 . . no
H10A H11A 2.3900 . . no
H10A O2 2.4500 . . no
H10B H9A2 2.5600 . . no
H10B O2 2.5900 . 4_465 no
H10B H5 2.5100 . 1_565 no
H10B H11C 2.5400 . . no
H10C S1 3.1600 . . no
H10C O3A 2.6400 . . no
H10C O2 2.5600 . . no
H10D O3B 2.5200 . . no
H10D H1 2.2800 . . no
H10D O3B 2.8200 . 2_545 no
H10D C10B 2.9800 . 3_565 no
H10D H10F 2.5100 . 3_565 no
H10E H9B1 2.4500 . . no
H10E H11E 2.4100 . . no
H10E C9B 2.9800 . 4_465 no
H10E H9B2 2.2300 . 4_465 no
H10F O3B 2.7900 . 2_545 no
H10F C10B 2.9600 . 3_565 no
H10F H10D 2.5100 . 3_565 no
H10F H11D 2.5600 . . no
H11A H10A 2.3900 . . no
H11A C1 2.7800 . . no
H11A C6 2.9700 . . no
H11B O1 2.7000 . 4_455 no
H11B H9A1 2.4700 . . no
H11C H9A2 2.4500 . . no
H11C H10B 2.5400 . . no
H11D C1 2.9500 . . no
H11D H10F 2.5600 . . no
H11D C7 3.0500 . 2_556 no
H11D H7A 2.5200 . 2_556 no
H11E H9B1 2.3900 . . no
H11E H10E 2.4100 . . no
H11E H7A 2.5900 . 2_556 no
H11E O2 2.6800 . 4_465 no
H11F S1 3.0900 . . no
H11F O2 2.8900 . . no
H11F H9B2 2.5400 . . 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 H1 O3A 2_545 0.86 2.23 2.888(10) 133 yes
O3A H3A N1 . 0.82 2.50 2.815(10) 104 no
O3A H3A O1 3_665 0.82 2.15 2.894(12) 151 yes
C2 H2 O2 . 0.93 2.52 2.891(3) 104 no
C10A H10A O2 . 0.96 2.45 2.799(4) 101 no
C10A H10B O2 4_465 0.96 2.59 3.488(4) 155 yes
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
O1 S1 N1 C8 . . . . -177.87(14) no
O2 S1 N1 C8 . . . . -48.49(17) no
C1 S1 N1 C8 . . . . 68.22(15) no
O1 S1 C1 C2 . . . . 128.69(16) no
O1 S1 C1 C6 . . . . -52.45(17) no
O2 S1 C1 C2 . . . . 0.09(18) no
O2 S1 C1 C6 . . . . 178.96(15) no
N1 S1 C1 C2 . . . . -118.36(15) no
N1 S1 C1 C6 . . . . 60.50(16) no
S1 N1 C8 C9A . . . . 153.47(18) no
S1 N1 C8 C10A . . . . 28.3(2) no
S1 N1 C8 C11A . . . . -88.3(2) no
S1 C1 C2 C3 . . . . 177.89(18) no
C6 C1 C2 C3 . . . . -1.0(3) no
S1 C1 C6 C5 . . . . -177.58(16) no
C2 C1 C6 C5 . . . . 1.3(3) no
C1 C2 C3 C4 . . . . -0.3(4) no
C2 C3 C4 C5 . . . . 1.1(4) no
C2 C3 C4 C7 . . . . -178.3(3) no
C3 C4 C5 C6 . . . . -0.8(4) no
C7 C4 C5 C6 . . . . 178.6(2) no
C4 C5 C6 C1 . . . . -0.4(3) no
N1 C8 C9A O3A . . . . -65.4(5) no
C10A C8 C9A O3A . . . . 58.1(5) no
C11A C8 C9A O3A . . . . 179.4(5) no
