##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     ?
_journal_date_recd_electronic     2009-04-26
_journal_date_accepted     2009-04-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      5
_journal_page_first     o1180
_journal_page_last     o1180
_journal_paper_category     QO
_journal_coeditor_code     HK2676
_publ_contact_author
;
Muhammad Nawaz Tahir
University of Sargodha,
Department of Physics,
Sargodha
Pakistan
;
_publ_contact_author_email     'dmntahir_uos@yahoo.com'
_publ_contact_author_fax     '0092 48 32 22 121'
_publ_contact_author_phone     '0092 48 92 30 914'
_publ_section_title
;
N-Acetyl-4-(benzenesulfonamido)benzenesulfonamide
;
loop_
    _publ_author_name
    _publ_author_address
    'Ashfaq, Muhammad'
;
Department of Chemistry,
Government College University,
Lahore
Pakistan
;
    'Tahir, M. Nawaz'
;
Department of Physics,
University of Sargodha,
Sagrodha
Pakistan
;
    'Islam Ullah Khan'
;
Department of Chemistry,
Government College University,
Lahore
Pakistan
;
    'Arshad, Muhammad Nadeem'
;
Department of Chemistry,
Government College University,
Lahore
Pakistan
;
    'Saeed-ul-Hassan, Syed'
;
University College of Pharmacy,
University of the Punjab,
Lahore
Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N-Acetyl-4-(benzenesulfonamido)benzenesulfonamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H14 N2 O5 S2'
_chemical_formula_sum     'C14 H14 N2 O5 S2'
_chemical_formula_iupac     'C14 H14 N2 O5 S2'
_chemical_formula_weight     354.39
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,1/2+y,1/2-z
    3 -x,-y,-z
    4 1/2+x,1/2-y,1/2+z
_cell_length_a     9.9316(9)
_cell_length_b     9.4828(8)
_cell_length_c     17.6490(17)
_cell_angle_alpha     90
_cell_angle_beta     103.169(5)
_cell_angle_gamma     90
_cell_volume     1618.5(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4034
_cell_measurement_theta_min     2.37
_cell_measurement_theta_max     28.32
_cell_measurement_temperature     296(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.454
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     736
_exptl_absorpt_coefficient_mu     0.355
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.909
_exptl_absorpt_correction_T_max     0.940
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     7.40
_diffrn_reflns_number     17674
_diffrn_reflns_av_R_equivalents     0.0601
_diffrn_reflns_av_sigmaI/netI     0.0662
_diffrn_reflns_theta_min     2.37
_diffrn_reflns_theta_max     28.32
_diffrn_reflns_theta_full     28.32
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     4034
_reflns_number_gt     2423
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1006
_refine_ls_R_factor_gt     0.0488
_refine_ls_wR_factor_gt     0.1078
_refine_ls_wR_factor_ref     0.1278
_refine_ls_goodness_of_fit_ref     1.021
_refine_ls_restrained_S_all     1.021
_refine_ls_number_reflns     4034
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.052P)²+0.3831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.309
_refine_diff_density_min     -0.359
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                  'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
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 0.90183(7) 0.28463(8) -0.04571(4) 0.0407(3) Uani . . 1.000
    S S2 0.58491(7) 0.45284(7) 0.26062(4) 0.0374(2) Uani . . 1.000
    O O1 0.9231(2) 0.3308(2) -0.11946(11) 0.0530(7) Uani . . 1.000
    O O2 1.01569(19) 0.2335(2) 0.01166(11) 0.0546(7) Uani . . 1.000
    O O3 0.68083(19) 0.4029(2) 0.32790(10) 0.0564(7) Uani . . 1.000
    O O4 0.5257(2) 0.58953(19) 0.26098(11) 0.0510(7) Uani . . 1.000
    O O5 0.3371(2) 0.4255(2) 0.13539(11) 0.0560(7) Uani . . 1.000
    N N1 0.8361(2) 0.4215(2) -0.01260(12) 0.0384(7) Uani . . 1.000
    N N2 0.4595(2) 0.3347(2) 0.24701(12) 0.0387(7) Uani . . 1.000
    C C1 0.7705(3) 0.1563(3) -0.06104(15) 0.0396(9) Uani . . 1.000
    C C2 0.6519(3) 0.1794(3) -0.11844(17) 0.0518(11) Uani . . 1.000
    C C3 0.5482(3) 0.0815(4) -0.1295(2) 0.0703(14) Uani . . 1.000
    C C4 0.5621(4) -0.0385(4) -0.0833(3) 0.0759(17) Uani . . 1.000
    C C5 0.6797(4) -0.0586(3) -0.0265(2) 0.0729(16) Uani . . 1.000
    C C6 0.7849(3) 0.0381(3) -0.01472(18) 0.0545(11) Uani . . 1.000
    C C7 0.7799(2) 0.4241(3) 0.05379(14) 0.0315(8) Uani . . 1.000
    C C8 0.8129(3) 0.3261(3) 0.11352(15) 0.0417(9) Uani . . 1.000
    C C9 0.7502(3) 0.3347(3) 0.17563(14) 0.0389(9) Uani . . 1.000
    C C10 0.6584(3) 0.4411(3) 0.17997(14) 0.0321(8) Uani . . 1.000
    C C11 0.6272(3) 0.5403(3) 0.12140(17) 0.0472(10) Uani . . 1.000
    C C12 0.6873(3) 0.5305(3) 0.05858(16) 0.0446(10) Uani . . 1.000
    C C13 0.3439(3) 0.3407(3) 0.18721(15) 0.0393(9) Uani . . 1.000
    C C14 0.2314(3) 0.2385(4) 0.19149(18) 0.0655(13) Uani . . 1.000
    H H1N 0.83546 0.49926 -0.03774 0.0461 Uiso . . 1.000
    H H2 0.64289 0.26019 -0.14902 0.0622 Uiso . . 1.000
    H H2N 0.46714 0.26548 0.27920 0.0464 Uiso . . 1.000
    H H3 0.46813 0.09538 -0.16798 0.0843 Uiso . . 1.000
    H H4 0.49166 -0.10523 -0.09098 0.0910 Uiso . . 1.000
    H H5 0.68825 -0.13877 0.00460 0.0874 Uiso . . 1.000
    H H6 0.86471 0.02409 0.02393 0.0655 Uiso . . 1.000
    H H8 0.87684 0.25522 0.11176 0.0501 Uiso . . 1.000
    H H9 0.77038 0.26763 0.21503 0.0467 Uiso . . 1.000
    H H11 0.56602 0.61331 0.12432 0.0566 Uiso . . 1.000
    H H12 0.66522 0.59658 0.01874 0.0536 Uiso . . 1.000
    H H14A 0.19294 0.20141 0.14056 0.0984 Uiso . . 1.000
    H H14B 0.16038 0.28576 0.21067 0.0984 Uiso . . 1.000
    H H14C 0.26868 0.16277 0.22601 0.0984 Uiso . . 1.000
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
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 . . 1.434(2) no
    S1 O2 . . 1.420(2) no
    S1 N1 . . 1.621(2) no
    S1 C1 . . 1.759(3) no
    S2 O3 . . 1.4235(19) no
    S2 O4 . . 1.424(2) no
    S2 N2 . . 1.652(2) no
    S2 C10 . . 1.745(3) no
    O5 C13 . . 1.208(3) no
    N1 C7 . . 1.408(3) no
    N2 C13 . . 1.372(3) no
    N1 H1N . . 0.8600 no
    N2 H2N . . 0.8600 no
    C1 C6 . . 1.375(4) no
    C1 C2 . . 1.385(4) no
    C2 C3 . . 1.367(5) no
    C3 C4 . . 1.388(6) no
    C4 C5 . . 1.368(6) no
    C5 C6 . . 1.370(5) no
    C7 C12 . . 1.381(4) no
    C7 C8 . . 1.387(4) no
    C8 C9 . . 1.381(4) no
    C9 C10 . . 1.374(4) no
    C10 C11 . . 1.380(4) no
    C11 C12 . . 1.377(4) no
    C13 C14 . . 1.494(5) no
    C2 H2 . . 0.9300 no
    C3 H3 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C5 H5 . . 0.9300 no
    C6 H6 . . 0.9300 no
    C8 H8 . . 0.9300 no
    C9 H9 . . 0.9300 no
    C11 H11 . . 0.9300 no
    C12 H12 . . 0.9300 no
    C14 H14A . . 0.9600 no
    C14 H14B . . 0.9600 no
    C14 H14C . . 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 H8 2.8600 . . no
    O1 N2 2.922(3) . 4_554 no
    O2 C6 3.242(4) . 3_755 no
    O2 C5 3.407(4) . 3_755 no
    O2 C8 3.116(3) . . no
    O2 C14 3.401(4) . 1_655 no
    O4 O5 2.992(3) . . no
    O4 C8 3.300(3) . 2_655 no
    O4 C9 3.237(3) . 2_655 no
    O4 C14 3.193(4) . 2_555 no
    O5 C11 3.142(4) . . no
    O5 N1 2.839(3) . 3_665 no
    O5 O4 2.992(3) . . no
    O5 C12 3.402(3) . 3_665 no
    O5 C10 3.111(4) . . no
    O1 H14C 2.8100 . 4_554 no
    O1 H2 2.7900 . . no
    O1 H2N 2.1400 . 4_554 no
    O2 H8 2.4900 . . no
    O2 H6 2.8500 . 3_755 no
    O2 H6 2.5300 . . no
    O2 H1N 2.9200 . 3_765 no
    O2 H14A 2.5600 . 1_655 no
    O3 H3 2.8400 . 4_555 no
    O3 H9 2.6900 . . no
    O4 H11 2.5400 . . no
    O4 H14B 2.7500 . 2_555 no
    O4 H2 2.6900 . 3_665 no
    O4 H8 2.7300 . 2_655 no
    O4 H9 2.6000 . 2_655 no
    O5 H1N 2.2500 . 3_665 no
    O5 H12 2.7200 . 3_665 no
    N1 O5 2.839(3) . 3_665 no
    N2 O1 2.922(3) . 4_455 no
    C1 C8 3.416(4) . . no
    C4 C5 3.534(6) . 3_655 no
    C4 C4 3.515(7) . 3_655 no
    C5 O2 3.407(4) . 3_755 no
    C5 C4 3.534(6) . 3_655 no
    C6 C8 3.517(4) . . no
    C6 O2 3.242(4) . 3_755 no
    C8 O2 3.116(3) . . no
    C8 C1 3.416(4) . . no
    C8 O4 3.300(3) . 2_645 no
    C8 C6 3.517(4) . . no
    C9 O4 3.237(3) . 2_645 no
    C10 O5 3.111(4) . . no
    C11 O5 3.142(4) . . no
    C12 O5 3.402(3) . 3_665 no
    C14 O4 3.193(4) . 2_545 no
    C14 O2 3.401(4) . 1_455 no
    C2 H14B 3.0500 . 4_554 no
    C2 H11 2.9100 . 3_665 no
    C5 H14A 2.9400 . 3_655 no
    C6 H8 3.0200 . . no
    H1N H12 2.3400 . . no
    H1N O2 2.9200 . 3_765 no
    H1N O5 2.2500 . 3_665 no
    H2 O1 2.7900 . . no
    H2 O4 2.6900 . 3_665 no
    H2 H11 2.5200 . 3_665 no
    H2 H14B 2.5600 . 4_554 no
    H2N H14C 2.2100 . . no
    H2N O1 2.1400 . 4_455 no
    H3 O3 2.8400 . 4_454 no
    H5 H12 2.5400 . 1_545 no
    H6 O2 2.5300 . . no
    H6 O2 2.8500 . 3_755 no
    H8 S1 2.8600 . . no
    H8 O2 2.4900 . . no
    H8 C6 3.0200 . . no
    H8 O4 2.7300 . 2_645 no
    H9 O3 2.6900 . . no
    H9 O4 2.6000 . 2_645 no
    H11 O4 2.5400 . . no
    H11 C2 2.9100 . 3_665 no
    H11 H2 2.5200 . 3_665 no
    H12 H1N 2.3400 . . no
    H12 H5 2.5400 . 1_565 no
    H12 O5 2.7200 . 3_665 no
    H14A O2 2.5600 . 1_455 no
    H14A C5 2.9400 . 3_655 no
    H14B O4 2.7500 . 2_545 no
    H14B C2 3.0500 . 4_455 no
    H14B H2 2.5600 . 4_455 no
    H14C H2N 2.2100 . . no
    H14C O1 2.8100 . 4_455 no
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 . . . 119.56(12) no
    O1 S1 N1 . . . 103.74(11) no
    O1 S1 C1 . . . 109.21(12) no
    O2 S1 N1 . . . 109.70(11) no
    O2 S1 C1 . . . 108.39(13) no
    N1 S1 C1 . . . 105.31(12) no
    O3 S2 O4 . . . 119.85(12) no
    O3 S2 N2 . . . 103.58(11) no
    O3 S2 C10 . . . 109.54(13) no
    O4 S2 N2 . . . 108.64(11) no
    O4 S2 C10 . . . 108.16(13) no
    N2 S2 C10 . . . 106.25(12) no
    S1 N1 C7 . . . 125.64(18) no
    S2 N2 C13 . . . 123.70(18) no
    C7 N1 H1N . . . 117.00 no
    S1 N1 H1N . . . 117.00 no
    S2 N2 H2N . . . 118.00 no
    C13 N2 H2N . . . 118.00 no
    S1 C1 C2 . . . 118.7(2) no
    S1 C1 C6 . . . 120.0(2) no
    C2 C1 C6 . . . 121.3(3) no
    C1 C2 C3 . . . 119.0(3) no
    C2 C3 C4 . . . 120.1(3) no
    C3 C4 C5 . . . 119.9(3) no
    C4 C5 C6 . . . 120.8(3) no
    C1 C6 C5 . . . 118.9(3) no
    C8 C7 C12 . . . 119.2(2) no
    N1 C7 C8 . . . 123.4(2) no
    N1 C7 C12 . . . 117.4(2) no
    C7 C8 C9 . . . 119.5(3) no
    C8 C9 C10 . . . 120.8(2) no
    S2 C10 C9 . . . 119.9(2) no
    S2 C10 C11 . . . 120.2(2) no
    C9 C10 C11 . . . 119.9(3) no
    C10 C11 C12 . . . 119.5(3) no
    C7 C12 C11 . . . 121.0(3) no
    O5 C13 C14 . . . 123.8(3) no
    N2 C13 C14 . . . 116.0(2) no
    O5 C13 N2 . . . 120.2(3) no
    C1 C2 H2 . . . 121.00 no
    C3 C2 H2 . . . 120.00 no
    C2 C3 H3 . . . 120.00 no
    C4 C3 H3 . . . 120.00 no
    C3 C4 H4 . . . 120.00 no
    C5 C4 H4 . . . 120.00 no
    C4 C5 H5 . . . 120.00 no
    C6 C5 H5 . . . 120.00 no
    C1 C6 H6 . . . 121.00 no
    C5 C6 H6 . . . 121.00 no
    C7 C8 H8 . . . 120.00 no
    C9 C8 H8 . . . 120.00 no
    C8 C9 H9 . . . 120.00 no
    C10 C9 H9 . . . 120.00 no
    C10 C11 H11 . . . 120.00 no
    C12 C11 H11 . . . 120.00 no
    C7 C12 H12 . . . 119.00 no
    C11 C12 H12 . . . 120.00 no
    C13 C14 H14A . . . 109.00 no
    C13 C14 H14B . . . 109.00 no
    C13 C14 H14C . . . 109.00 no
    H14A C14 H14B . . . 109.00 no
    H14A C14 H14C . . . 110.00 no
    H14B C14 H14C . . . 109.00 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
    O1 S1 N1 C7 . . . . 171.1(2) no
    O2 S1 N1 C7 . . . . -60.1(2) no
    C1 S1 N1 C7 . . . . 56.4(2) no
    O1 S1 C1 C2 . . . . -44.2(3) no
    O1 S1 C1 C6 . . . . 137.9(2) no
    O2 S1 C1 C2 . . . . -176.0(2) no
    O2 S1 C1 C6 . . . . 6.1(3) no
    N1 S1 C1 C2 . . . . 66.7(3) no
    N1 S1 C1 C6 . . . . -111.2(2) no
    O3 S2 N2 C13 . . . . -179.6(2) no
    O4 S2 N2 C13 . . . . 52.0(2) no
    C10 S2 N2 C13 . . . . -64.2(2) no
    O3 S2 C10 C9 . . . . 32.2(3) no
    O3 S2 C10 C11 . . . . -146.2(2) no
    O4 S2 C10 C9 . . . . 164.5(2) no
    O4 S2 C10 C11 . . . . -14.0(3) no
    N2 S2 C10 C9 . . . . -79.1(3) no
    N2 S2 C10 C11 . . . . 102.5(2) no
    S1 N1 C7 C8 . . . . 22.2(3) no
    S1 N1 C7 C12 . . . . -157.8(2) no
    S2 N2 C13 O5 . . . . 9.3(4) no
    S2 N2 C13 C14 . . . . -170.4(2) no
    S1 C1 C2 C3 . . . . -178.6(2) no
    C6 C1 C2 C3 . . . . -0.8(4) no
    S1 C1 C6 C5 . . . . 178.4(2) no
    C2 C1 C6 C5 . . . . 0.5(5) no
    C1 C2 C3 C4 . . . . 0.4(5) no
    C2 C3 C4 C5 . . . . 0.1(6) no
    C3 C4 C5 C6 . . . . -0.4(6) no
    C4 C5 C6 C1 . . . . 0.0(5) no
    N1 C7 C8 C9 . . . . -178.4(2) no
    C12 C7 C8 C9 . . . . 1.5(4) no
    N1 C7 C12 C11 . . . . 179.7(3) no
    C8 C7 C12 C11 . . . . -0.2(4) no
    C7 C8 C9 C10 . . . . -1.7(4) no
    C8 C9 C10 S2 . . . . -177.9(2) no
    C8 C9 C10 C11 . . . . 0.5(4) no
    S2 C10 C11 C12 . . . . 179.2(2) no
    C9 C10 C11 C12 . . . . 0.8(4) no
    C10 C11 C12 C7 . . . . -1.0(4) 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 H1N O5 3_665 0.86 2.25 2.839(3) 126 yes
    N2 H2N O1 4_455 0.86 2.14 2.922(3) 151 yes
    C8 H8 O2 . 0.93 2.49 3.116(3) 125 yes
    C9 H9 O4 2_645 0.93 2.60 3.237(3) 126 yes
    C14 H14A O2 1_455 0.96 2.56 3.401(4) 147 yes
