##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 2.1.    #
#                                                                            #
# 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/  #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-04-09
_journal_date_accepted     2007-04-12
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     o2533
_journal_page_last     o2533
_journal_paper_category     QO
_journal_coeditor_code     BT2340
_publ_contact_author_name     'Ai-Xi Hu'
_publ_contact_author_address
;
The School of Chemical and Energy Engineering
South China University of Technology
Guangzhou 510640
People's Republic of China
;
_publ_contact_author_email     axhu0731@yahoo.com.cn
_publ_contact_author_fax     +86-20-87110234
_publ_contact_author_phone     +86-20-87110234
_publ_section_title
;
5,5'-(1,3-Phenylenedimethylene)bis(2-amino-4-tert-butylthiazol-3-ium)
dibromide monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Ai-Xi Hu'
;
College of Chemistry and Chemical Engineering
Hunan University
Changsha 410082
People's Republic of China
;
    'Jian-Yu Zhang'
;
College of Chemistry and Chemical Engineering
Hunan University
Changsha 410082
People's Republic of China
;
    'Gao Cao'
;
The School of Chemical and Energy Engineering
South China University of Technology
Guangzhou 510640
People's Republic of China
;
    'Juan-Juan Xu'
;
College of Chemistry and Chemical Engineering
Hunan University
Changsha 410082
People's Republic of China
;
    'Lin Xia'
;
College of Chemistry and Chemical Engineering
Hunan University
Changsha 410082
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
5,5'-(1,3-Phenylenedimethylene)bis(2-amino-4-tert-butylthiazol-3-ium)
dibromide monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H32 N4 S2 2+, 2(Br -), H2 O'
_chemical_formula_sum     'C22 H34 Br2 N4 O S2'
_chemical_formula_weight     594.47
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.9104(5)
_cell_length_b     9.9136(5)
_cell_length_c     15.8574(8)
_cell_angle_alpha     87.7420(10)
_cell_angle_beta     78.0190(10)
_cell_angle_gamma     71.8050(10)
_cell_volume     1301.24(12)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4865
_cell_measurement_theta_min     2.46
_cell_measurement_theta_max     27.01
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.48
_exptl_crystal_size_mid     0.38
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.517
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     608
_exptl_absorpt_coefficient_mu     3.297
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.2476
_exptl_absorpt_correction_T_max     0.5896
_exptl_special_details
;
;
_diffrn_ambient_temperature     173(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 SMART 1000 CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9833
_diffrn_reflns_av_R_equivalents     0.0235
_diffrn_reflns_av_sigmaI/netI     0.0381
_diffrn_reflns_theta_min     1.31
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.967
_diffrn_measured_fraction_theta_full     0.967
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_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 > 2sigma(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     4962
_reflns_number_gt     3929
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0476
_refine_ls_R_factor_gt     0.0304
_refine_ls_wR_factor_gt     0.0871
_refine_ls_wR_factor_ref     0.1118
_refine_ls_goodness_of_fit_ref     1.100
_refine_ls_restrained_S_all     1.100
_refine_ls_number_reflns     4962
_refine_ls_number_parameters     292
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.057P)²+1.5162P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.747
_refine_diff_density_min     -0.428
_refine_ls_extinction_method     none
_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'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2003)'
_computing_data_reduction     SAINT-Plus
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material     'SHELXTL'
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
    Br Br1 0.25498(5) 1.24569(4) 1.18698(2) 0.02619(12) Uani d . 1 . .
    Br Br2 0.55055(6) 0.84294(4) 0.39514(3) 0.03703(14) Uani d . 1 . .
    S S1 0.22272(12) 0.85025(10) 0.96410(6) 0.0236(2) Uani d . 1 . .
    S S2 0.44511(11) 0.64652(10) 0.72660(6) 0.0206(2) Uani d . 1 . .
    C C1 0.2366(4) 0.9915(4) 1.0193(2) 0.0203(8) Uani d . 1 . .
    C C2 0.1230(4) 0.8691(4) 1.1295(2) 0.0186(7) Uani d . 1 . .
    C C3 0.1364(4) 0.7853(4) 1.0620(2) 0.0202(8) Uani d . 1 . .
    C C4 0.0552(4) 0.8669(4) 1.2255(2) 0.0221(8) Uani d . 1 . .
    C C5 -0.0800(5) 1.0070(4) 1.2520(3) 0.0324(10) Uani d . 1 . .
    H H5A -0.0359 1.0864 1.2405 0.049 Uiso calc R 1 . .
    H H5B -0.1266 1.0067 1.3136 0.049 Uiso calc R 1 . .
    H H5C -0.1640 1.0174 1.2187 0.049 Uiso calc R 1 . .
    C C6 0.1913(5) 0.8533(5) 1.2740(3) 0.0364(10) Uani d . 1 . .
    H H6A 0.2746 0.7612 1.2594 0.055 Uiso calc R 1 . .
    H H6B 0.1475 0.8603 1.3362 0.055 Uiso calc R 1 . .
    H H6C 0.2388 0.9297 1.2573 0.055 Uiso calc R 1 . .
    C C7 -0.0139(6) 0.7448(5) 1.2501(3) 0.0336(10) Uani d . 1 . .
    H H7A -0.0946 0.7479 1.2158 0.050 Uiso calc R 1 . .
    H H7B -0.0647 0.7538 1.3115 0.050 Uiso calc R 1 . .
    H H7C 0.0732 0.6543 1.2386 0.050 Uiso calc R 1 . .
    C C8 0.0896(5) 0.6526(4) 1.0542(3) 0.0281(9) Uani d . 1 . .
    H H8A 0.0995 0.5981 1.1075 0.034 Uiso calc R 1 . .
    H H8B -0.0250 0.6808 1.0491 0.034 Uiso calc R 1 . .
    C C9 0.1919(4) 0.5578(4) 0.9776(2) 0.0215(8) Uani d . 1 . .
    C C10 0.1505(4) 0.5771(4) 0.8974(2) 0.0200(8) Uani d . 1 . .
    H H10 0.0555 0.6504 0.8908 0.024 Uiso calc R 1 . .
    C C11 0.2456(4) 0.4908(4) 0.8263(2) 0.0182(7) Uani d . 1 . .
    C C12 0.3822(5) 0.3825(4) 0.8373(3) 0.0245(8) Uani d . 1 . .
    H H12 0.4462 0.3210 0.7899 0.029 Uiso calc R 1 . .
    C C13 0.4262(5) 0.3631(4) 0.9168(3) 0.0267(9) Uani d . 1 . .
    H H13 0.5213 0.2898 0.9233 0.032 Uiso calc R 1 . .
    C C14 0.3320(5) 0.4501(4) 0.9872(3) 0.0244(8) Uani d . 1 . .
    H H14 0.3626 0.4365 1.0416 0.029 Uiso calc R 1 . .
    C C15 0.2030(5) 0.5180(4) 0.7381(2) 0.0230(8) Uani d . 1 . .
    H H15A 0.0853 0.5649 0.7452 0.028 Uiso calc R 1 . .
    H H15B 0.2305 0.4261 0.7069 0.028 Uiso calc R 1 . .
    C C16 0.2921(4) 0.6108(4) 0.6849(2) 0.0193(7) Uani d . 1 . .
    C C17 0.2797(4) 0.6721(4) 0.6087(2) 0.0194(7) Uani d . 1 . .
    C C18 0.4898(4) 0.7414(4) 0.6372(2) 0.0211(8) Uani d . 1 . .
    C C19 0.1713(5) 0.6716(4) 0.5460(2) 0.0226(8) Uani d . 1 . .
    C C20 0.0880(6) 0.8264(5) 0.5248(3) 0.0393(11) Uani d . 1 . .
    H H20A 0.0201 0.8782 0.5776 0.059 Uiso calc R 1 . .
    H H20B 0.0209 0.8277 0.4828 0.059 Uiso calc R 1 . .
    H H20C 0.1700 0.8717 0.5004 0.059 Uiso calc R 1 . .
    C C21 0.2753(5) 0.5883(5) 0.4639(3) 0.0318(9) Uani d . 1 . .
    H H21A 0.3551 0.6347 0.4371 0.048 Uiso calc R 1 . .
    H H21B 0.2064 0.5859 0.4236 0.048 Uiso calc R 1 . .
    H H21C 0.3311 0.4911 0.4785 0.048 Uiso calc R 1 . .
    C C22 0.0409(5) 0.6038(5) 0.5842(3) 0.0368(11) Uani d . 1 . .
    H H22A 0.0917 0.5035 0.5950 0.055 Uiso calc R 1 . .
    H H22B -0.0304 0.6113 0.5437 0.055 Uiso calc R 1 . .
    H H22C -0.0222 0.6532 0.6387 0.055 Uiso calc R 1 . .
    N N1 0.1818(4) 0.9832(3) 1.10288(19) 0.0204(6) Uani d . 1 . .
    H H1A 0.1822 1.0465 1.1402 0.024 Uiso calc R 1 . .
    N N2 0.2944(4) 1.0916(3) 0.9839(2) 0.0284(8) Uani d . 1 . .
    H H2A 0.2988 1.1597 1.0163 0.034 Uiso calc R 1 . .
    H H2B 0.3290 1.0906 0.9277 0.034 Uiso calc R 1 . .
    N N3 0.3936(4) 0.7450(3) 0.58320(19) 0.0193(6) Uani d . 1 . .
    H H3A 0.4003 0.7903 0.5344 0.023 Uiso calc R 1 . .
    N N4 0.6064(4) 0.8003(3) 0.6226(2) 0.0269(7) Uani d . 1 . .
    H H4A 0.6239 0.8455 0.5745 0.032 Uiso calc R 1 . .
    H H4B 0.6666 0.7943 0.6610 0.032 Uiso calc R 1 . .
    O O1W 0.4233(4) 1.0337(3) 0.80968(19) 0.0356(7) Uani d D 1 . .
    H H1B 0.432(5) 1.054(5) 0.7559(10) 0.043 Uiso d D 1 . .
    H H1C 0.513(3) 0.971(4) 0.814(2) 0.043 Uiso d D 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    S1 C1 . 1.730(4) ?
    S1 C3 . 1.775(4) ?
    S2 C18 . 1.717(4) ?
    S2 C16 . 1.765(4) ?
    C1 N2 . 1.312(5) ?
    C1 N1 . 1.322(5) ?
    C2 C3 . 1.344(5) ?
    C2 N1 . 1.406(5) ?
    C2 C4 . 1.519(5) ?
    C3 C8 . 1.515(5) ?
    C4 C7 . 1.524(5) ?
    C4 C5 . 1.532(5) ?
    C4 C6 . 1.535(6) ?
    C5 H5A . 0.9800 ?
    C5 H5B . 0.9800 ?
    C5 H5C . 0.9800 ?
    C6 H6A . 0.9800 ?
    C6 H6B . 0.9800 ?
    C6 H6C . 0.9800 ?
    C7 H7A . 0.9800 ?
    C7 H7B . 0.9800 ?
    C7 H7C . 0.9800 ?
    C8 C9 . 1.511(5) ?
    C8 H8A . 0.9900 ?
    C8 H8B . 0.9900 ?
    C9 C10 . 1.386(5) ?
    C9 C14 . 1.398(5) ?
    C10 C11 . 1.395(5) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.387(5) ?
    C11 C15 . 1.517(5) ?
    C12 C13 . 1.386(6) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.389(6) ?
    C13 H13 . 0.9500 ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.518(5) ?
    C15 H15A . 0.9900 ?
    C15 H15B . 0.9900 ?
    C16 C17 . 1.341(5) ?
    C17 N3 . 1.407(5) ?
    C17 C19 . 1.524(5) ?
    C18 N4 . 1.320(5) ?
    C18 N3 . 1.324(5) ?
    C19 C22 . 1.527(6) ?
    C19 C21 . 1.530(5) ?
    C19 C20 . 1.540(5) ?
    C20 H20A . 0.9800 ?
    C20 H20B . 0.9800 ?
    C20 H20C . 0.9800 ?
    C21 H21A . 0.9800 ?
    C21 H21B . 0.9800 ?
    C21 H21C . 0.9800 ?
    C22 H22A . 0.9800 ?
    C22 H22B . 0.9800 ?
    C22 H22C . 0.9800 ?
    N1 H1A . 0.8800 ?
    N2 H2A . 0.8800 ?
    N2 H2B . 0.8800 ?
    N3 H3A . 0.8800 ?
    N4 H4A . 0.8800 ?
    N4 H4B . 0.8800 ?
    O1W H1B . 0.860(10) ?
    O1W H1C . 0.86(3) ?
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
    C1 S1 C3 . . 90.67(17) ?
    C18 S2 C16 . . 90.78(18) ?
    N2 C1 N1 . . 124.8(3) ?
    N2 C1 S1 . . 125.2(3) ?
    N1 C1 S1 . . 110.0(3) ?
    C3 C2 N1 . . 111.1(3) ?
    C3 C2 C4 . . 133.6(3) ?
    N1 C2 C4 . . 115.3(3) ?
    C2 C3 C8 . . 132.8(3) ?
    C2 C3 S1 . . 111.1(3) ?
    C8 C3 S1 . . 116.1(3) ?
    C2 C4 C7 . . 113.0(3) ?
    C2 C4 C5 . . 108.3(3) ?
    C7 C4 C5 . . 108.4(3) ?
    C2 C4 C6 . . 108.4(3) ?
    C7 C4 C6 . . 108.8(3) ?
    C5 C4 C6 . . 109.8(3) ?
    C4 C5 H5A . . 109.5 ?
    C4 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C4 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    C4 C6 H6A . . 109.5 ?
    C4 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C4 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    C4 C7 H7A . . 109.5 ?
    C4 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C4 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    C9 C8 C3 . . 113.2(3) ?
    C9 C8 H8A . . 108.9 ?
    C3 C8 H8A . . 108.9 ?
    C9 C8 H8B . . 108.9 ?
    C3 C8 H8B . . 108.9 ?
    H8A C8 H8B . . 107.8 ?
    C10 C9 C14 . . 119.3(3) ?
    C10 C9 C8 . . 121.1(3) ?
    C14 C9 C8 . . 119.7(4) ?
    C9 C10 C11 . . 121.3(3) ?
    C9 C10 H10 . . 119.4 ?
    C11 C10 H10 . . 119.4 ?
    C12 C11 C10 . . 118.8(3) ?
    C12 C11 C15 . . 120.6(3) ?
    C10 C11 C15 . . 120.6(3) ?
    C13 C12 C11 . . 120.5(4) ?
    C13 C12 H12 . . 119.7 ?
    C11 C12 H12 . . 119.7 ?
    C12 C13 C14 . . 120.4(4) ?
    C12 C13 H13 . . 119.8 ?
    C14 C13 H13 . . 119.8 ?
    C13 C14 C9 . . 119.7(4) ?
    C13 C14 H14 . . 120.2 ?
    C9 C14 H14 . . 120.2 ?
    C11 C15 C16 . . 112.0(3) ?
    C11 C15 H15A . . 109.2 ?
    C16 C15 H15A . . 109.2 ?
    C11 C15 H15B . . 109.2 ?
    C16 C15 H15B . . 109.2 ?
    H15A C15 H15B . . 107.9 ?
    C17 C16 C15 . . 132.2(3) ?
    C17 C16 S2 . . 110.9(3) ?
    C15 C16 S2 . . 116.9(3) ?
    C16 C17 N3 . . 111.6(3) ?
    C16 C17 C19 . . 131.8(3) ?
    N3 C17 C19 . . 116.6(3) ?
    N4 C18 N3 . . 124.1(3) ?
    N4 C18 S2 . . 125.1(3) ?
    N3 C18 S2 . . 110.8(3) ?
    C17 C19 C22 . . 112.0(3) ?
    C17 C19 C21 . . 108.8(3) ?
    C22 C19 C21 . . 109.0(3) ?
    C17 C19 C20 . . 108.5(3) ?
    C22 C19 C20 . . 108.4(4) ?
    C21 C19 C20 . . 110.2(3) ?
    C19 C20 H20A . . 109.5 ?
    C19 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    C19 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
    C19 C21 H21A . . 109.5 ?
    C19 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    C19 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    C19 C22 H22A . . 109.5 ?
    C19 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    C19 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    C1 N1 C2 . . 117.1(3) ?
    C1 N1 H1A . . 121.4 ?
    C2 N1 H1A . . 121.4 ?
    C1 N2 H2A . . 120.0 ?
    C1 N2 H2B . . 120.0 ?
    H2A N2 H2B . . 120.0 ?
    C18 N3 C17 . . 115.9(3) ?
    C18 N3 H3A . . 122.0 ?
    C17 N3 H3A . . 122.0 ?
    C18 N4 H4A . . 120.0 ?
    C18 N4 H4B . . 120.0 ?
    H4A N4 H4B . . 120.0 ?
    H1B O1W H1C . . 106(4) ?
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
    C3 S1 C1 N2 . . . . -179.9(4) ?
    C3 S1 C1 N1 . . . . 0.8(3) ?
    N1 C2 C3 C8 . . . . -178.6(4) ?
    C4 C2 C3 C8 . . . . -0.3(8) ?
    N1 C2 C3 S1 . . . . -0.2(4) ?
    C4 C2 C3 S1 . . . . 178.0(3) ?
    C1 S1 C3 C2 . . . . -0.3(3) ?
    C1 S1 C3 C8 . . . . 178.4(3) ?
    C3 C2 C4 C7 . . . . -0.9(6) ?
    N1 C2 C4 C7 . . . . 177.3(3) ?
    C3 C2 C4 C5 . . . . -121.0(5) ?
    N1 C2 C4 C5 . . . . 57.2(4) ?
    C3 C2 C4 C6 . . . . 119.9(5) ?
    N1 C2 C4 C6 . . . . -61.9(4) ?
    C2 C3 C8 C9 . . . . -153.1(4) ?
    S1 C3 C8 C9 . . . . 28.6(5) ?
    C3 C8 C9 C10 . . . . -88.1(4) ?
    C3 C8 C9 C14 . . . . 91.0(4) ?
    C14 C9 C10 C11 . . . . 0.2(5) ?
    C8 C9 C10 C11 . . . . 179.3(3) ?
    C9 C10 C11 C12 . . . . 1.2(5) ?
    C9 C10 C11 C15 . . . . -176.9(3) ?
    C10 C11 C12 C13 . . . . -2.0(5) ?
    C15 C11 C12 C13 . . . . 176.2(3) ?
    C11 C12 C13 C14 . . . . 1.4(6) ?
    C12 C13 C14 C9 . . . . 0.0(6) ?
    C10 C9 C14 C13 . . . . -0.8(5) ?
    C8 C9 C14 C13 . . . . -179.9(3) ?
    C12 C11 C15 C16 . . . . -84.1(4) ?
    C10 C11 C15 C16 . . . . 94.0(4) ?
    C11 C15 C16 C17 . . . . -172.4(4) ?
    C11 C15 C16 S2 . . . . 9.0(4) ?
    C18 S2 C16 C17 . . . . -1.1(3) ?
    C18 S2 C16 C15 . . . . 177.8(3) ?
    C15 C16 C17 N3 . . . . -177.7(4) ?
    S2 C16 C17 N3 . . . . 0.9(4) ?
    C15 C16 C17 C19 . . . . -0.1(7) ?
    S2 C16 C17 C19 . . . . 178.6(3) ?
    C16 S2 C18 N4 . . . . -177.6(3) ?
    C16 S2 C18 N3 . . . . 1.0(3) ?
    C16 C17 C19 C22 . . . . 8.7(6) ?
    N3 C17 C19 C22 . . . . -173.8(3) ?
    C16 C17 C19 C21 . . . . -111.9(4) ?
    N3 C17 C19 C21 . . . . 65.6(4) ?
    C16 C17 C19 C20 . . . . 128.3(4) ?
    N3 C17 C19 C20 . . . . -54.2(4) ?
    N2 C1 N1 C2 . . . . 179.5(4) ?
    S1 C1 N1 C2 . . . . -1.1(4) ?
    C3 C2 N1 C1 . . . . 0.9(5) ?
    C4 C2 N1 C1 . . . . -177.7(3) ?
    N4 C18 N3 C17 . . . . 178.0(3) ?
    S2 C18 N3 C17 . . . . -0.6(4) ?
    C16 C17 N3 C18 . . . . -0.2(4) ?
    C19 C17 N3 C18 . . . . -178.2(3) ?
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 H1A Br1 . 0.88 2.45 3.266(3) 155.1
    N2 H2A Br1 . 0.88 2.78 3.523(3) 142.8
    N2 H2B O1W . 0.88 1.91 2.770(4) 164.4
    N3 H3A Br2 . 0.88 2.46 3.268(3) 152.7
    N4 H4B Br1 2_677 0.88 2.63 3.456(3) 156.9
    O1W H1B Br2 2_676 0.860(10) 2.563(13) 3.413(3) 170(4)
    O1W H1C Br1 2_677 0.86(3) 2.47(4) 3.315(3) 167(4)
