#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/54/2225450.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_2225450
loop_
_publ_author_name
'Peng, Jun-Mei'
'Yang, Lin-Tao'
'Qin, Zhi'
'Hu, Ai-Xi'
_publ_section_title
;
 2-Amino-4-tert-butyl-5-(4-chlorobenzyl)thiazol-3-ium chloride
;
_journal_coeditor_code           BT5189
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o735
_journal_paper_doi               10.1107/S160053681000721X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H18 Cl N2 S +, Cl -'
_chemical_formula_moiety         'C14 H18 Cl N2 S +, Cl -'
_chemical_formula_sum            'C14 H18 Cl2 N2 S'
_chemical_formula_weight         317.26
_chemical_melting_point          474.5
_chemical_name_systematic
;
2-Amino-4-tert-butyl-5-(4-chlorobenzyl)thiazol-3-ium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0810(5)
_cell_length_b                   17.0208(8)
_cell_length_c                   16.6465(7)
_cell_measurement_reflns_used    7242
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.19
_cell_volume                     3244.5(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16212
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0381
_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)+(0.0483P)²+1.4763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                5252
_reflns_number_total             7029
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5189.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        3244.4(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225450
_cod_database_fobs_code          2225450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 Cl1 0.71220(7) 0.00215(5) 1.23595(4) 0.0741(2) Uani d . 1 . .
Cl Cl2 0.13936(7) 0.72411(4) 1.04620(5) 0.06191(19) Uani d . 1 . .
Cl Cl3 0.86628(4) 0.27452(3) 0.67478(4) 0.03947(13) Uani d . 1 . .
Cl Cl4 0.37086(4) 0.25787(3) 0.68564(4) 0.04414(14) Uani d . 1 . .
S S1 0.56742(5) 0.11936(3) 0.77844(4) 0.03767(14) Uani d . 1 . .
S S2 0.09432(5) 0.31590(4) 0.85845(4) 0.04243(15) Uani d . 1 . .
C C1 0.65841(17) 0.17991(11) 0.74588(13) 0.0335(4) Uani d . 1 . .
C C2 0.78072(18) 0.07566(11) 0.80669(12) 0.0307(4) Uani d . 1 . .
C C3 0.68127(19) 0.05130(11) 0.81964(12) 0.0334(4) Uani d . 1 . .
C C4 0.90343(19) 0.04129(12) 0.83044(13) 0.0378(5) Uani d . 1 . .
C C5 0.9824(2) 0.08743(17) 0.90556(16) 0.0584(7) Uani d . 1 . .
H H5A 0.9863 0.1423 0.8890 0.088 Uiso calc R 1 . .
H H5B 1.0610 0.0646 0.9231 0.088 Uiso calc R 1 . .
H H5C 0.9507 0.0850 0.9528 0.088 Uiso calc R 1 . .
C C6 0.9041(3) -0.04586(15) 0.85414(19) 0.0631(7) Uani d . 1 . .
H H6A 0.8763 -0.0515 0.9031 0.095 Uiso calc R 1 . .
H H6B 0.9837 -0.0665 0.8684 0.095 Uiso calc R 1 . .
H H6C 0.8526 -0.0752 0.8060 0.095 Uiso calc R 1 . .
C C7 0.9498(2) 0.04806(17) 0.75503(16) 0.0545(7) Uani d . 1 . .
H H7A 0.8965 0.0209 0.7059 0.082 Uiso calc R 1 . .
H H7B 1.0274 0.0240 0.7698 0.082 Uiso calc R 1 . .
H H7C 0.9551 0.1036 0.7412 0.082 Uiso calc R 1 . .
C C8 0.6485(2) -0.01887(12) 0.86164(13) 0.0396(5) Uani d . 1 . .
H H8A 0.6930 -0.0648 0.8521 0.048 Uiso calc R 1 . .
H H8B 0.5645 -0.0300 0.8335 0.048 Uiso calc R 1 . .
C C9 0.66972(19) -0.01103(12) 0.95659(13) 0.0346(4) Uani d . 1 . .
C C10 0.6492(2) -0.07585(14) 0.99990(15) 0.0546(7) Uani d . 1 . .
H H10 0.6256 -0.1239 0.9703 0.065 Uiso calc R 1 . .
C C11 0.6625(3) -0.07207(16) 1.08559(15) 0.0636(8) Uani d . 1 . .
H H11 0.6478 -0.1170 1.1146 0.076 Uiso calc R 1 . .
C C12 0.6971(2) -0.00275(15) 1.12798(14) 0.0470(6) Uani d . 1 . .
C C13 0.7210(2) 0.06203(14) 1.08781(14) 0.0484(6) Uani d . 1 . .
H H13 0.7467 0.1094 1.1182 0.058 Uiso calc R 1 . .
C C14 0.7073(2) 0.05744(13) 1.00207(14) 0.0452(5) Uani d . 1 . .
H H14 0.7240 0.1022 0.9739 0.054 Uiso calc R 1 . .
C C15 0.17384(17) 0.28756(13) 0.79473(14) 0.0391(5) Uani d . 1 . .
C C16 0.31809(17) 0.33017(11) 0.91593(13) 0.0318(4) Uani d . 1 . .
C C17 0.22313(18) 0.34283(12) 0.93980(13) 0.0348(4) Uani d . 1 . .
C C18 0.44803(17) 0.34477(12) 0.95687(13) 0.0331(4) Uani d . 1 . .
C C19 0.4745(2) 0.38497(14) 1.04315(14) 0.0473(6) Uani d . 1 . .
H H19A 0.4300 0.4340 1.0366 0.071 Uiso calc R 1 . .
H H19B 0.5582 0.3966 1.0658 0.071 Uiso calc R 1 . .
H H19C 0.4523 0.3501 1.0823 0.071 Uiso calc R 1 . .
C C20 0.51412(19) 0.26639(13) 0.96966(16) 0.0462(5) Uani d . 1 . .
H H20A 0.4873 0.2327 1.0075 0.069 Uiso calc R 1 . .
H H20B 0.5980 0.2762 0.9948 0.069 Uiso calc R 1 . .
H H20C 0.4992 0.2402 0.9148 0.069 Uiso calc R 1 . .
C C21 0.4904(2) 0.39763(14) 0.89765(14) 0.0453(5) Uani d . 1 . .
H H21A 0.4810 0.3699 0.8443 0.068 Uiso calc R 1 . .
H H21B 0.5729 0.4106 0.9248 0.068 Uiso calc R 1 . .
H H21C 0.4441 0.4461 0.8861 0.068 Uiso calc R 1 . .
C C22 0.2038(2) 0.37428(12) 1.01857(13) 0.0383(5) Uani d . 1 . .
H H22A 0.2725 0.3605 1.0677 0.046 Uiso calc R 1 . .
H H22B 0.1354 0.3470 1.0261 0.046 Uiso calc R 1 . .
C C23 0.18367(16) 0.46231(12) 1.02080(12) 0.0314(4) Uani d . 1 . .
C C24 0.15976(19) 0.49386(13) 1.09061(13) 0.0409(5) Uani d . 1 . .
H H24 0.1527 0.4596 1.1337 0.049 Uiso calc R 1 . .
C C25 0.1460(2) 0.57353(14) 1.09893(14) 0.0449(5) Uani d . 1 . .
H H25 0.1312 0.5940 1.1476 0.054 Uiso calc R 1 . .
C C26 0.15426(18) 0.62310(12) 1.03541(14) 0.0388(5) Uani d . 1 . .
C C27 0.17377(19) 0.59376(13) 0.96404(13) 0.0395(5) Uani d . 1 . .
H H27 0.1766 0.6281 0.9197 0.047 Uiso calc R 1 . .
C C28 0.18928(19) 0.51355(12) 0.95759(13) 0.0374(5) Uani d . 1 . .
H H28 0.2041 0.4933 0.9088 0.045 Uiso calc R 1 . .
N N1 0.76480(14) 0.14883(9) 0.76544(10) 0.0305(4) Uani d . 1 . .
H H1 0.8220 0.1728 0.7532 0.037 Uiso calc R 1 . .
N N2 0.62892(16) 0.24695(11) 0.70590(14) 0.0518(5) Uani d . 1 . .
H H2A 0.6808 0.2740 0.6905 0.062 Uiso calc R 1 . .
H H2B 0.5572 0.2649 0.6945 0.062 Uiso calc R 1 . .
N N3 0.28711(14) 0.29818(10) 0.83386(11) 0.0340(4) Uani d . 1 . .
H H3 0.3399 0.2859 0.8098 0.041 Uiso calc R 1 . .
N N4 0.13062(16) 0.25857(13) 0.71759(13) 0.0569(6) Uani d . 1 . .
H H4A 0.1777 0.2450 0.6891 0.068 Uiso calc R 1 . .
H H4B 0.0547 0.2528 0.6946 0.068 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
C1 S1 C3 . . 91.06(10) ?
C15 S2 C17 . . 90.97(10) ?
N2 C1 N1 . . 123.71(18) ?
N2 C1 S1 . . 125.80(16) ?
N1 C1 S1 . . 110.49(14) ?
C3 C2 N1 . . 111.08(17) ?
C3 C2 C4 . . 132.96(18) ?
N1 C2 C4 . . 115.92(17) ?
C2 C3 C8 . . 134.36(19) ?
C2 C3 S1 . . 111.08(14) ?
C8 C3 S1 . . 114.55(16) ?
C2 C4 C5 . . 108.51(17) ?
C2 C4 C7 . . 109.74(16) ?
C5 C4 C7 . . 109.6(2) ?
C2 C4 C6 . . 111.26(19) ?
C5 C4 C6 . . 109.6(2) ?
C7 C4 C6 . . 108.1(2) ?
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 ?
C3 C8 C9 . . 115.56(17) ?
C3 C8 H8A . . 108.4 ?
C9 C8 H8A . . 108.4 ?
C3 C8 H8B . . 108.4 ?
C9 C8 H8B . . 108.4 ?
H8A C8 H8B . . 107.5 ?
C10 C9 C14 . . 117.9(2) ?
C10 C9 C8 . . 118.15(18) ?
C14 C9 C8 . . 123.92(18) ?
C9 C10 C11 . . 121.2(2) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C12 C11 C10 . . 119.1(2) ?
C12 C11 H11 . . 120.4 ?
C10 C11 H11 . . 120.4 ?
C13 C12 C11 . . 121.3(2) ?
C13 C12 Cl1 . . 119.65(18) ?
C11 C12 Cl1 . . 119.02(19) ?
C12 C13 C14 . . 118.9(2) ?
C12 C13 H13 . . 120.5 ?
C14 C13 H13 . . 120.5 ?
C9 C14 C13 . . 121.4(2) ?
C9 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
N4 C15 N3 . . 123.75(19) ?
N4 C15 S2 . . 125.65(16) ?
N3 C15 S2 . . 110.60(15) ?
C17 C16 N3 . . 111.16(17) ?
C17 C16 C18 . . 134.23(18) ?
N3 C16 C18 . . 114.59(17) ?
C16 C17 C22 . . 134.4(2) ?
C16 C17 S2 . . 110.96(15) ?
C22 C17 S2 . . 114.66(15) ?
C16 C18 C19 . . 111.79(17) ?
C16 C18 C20 . . 109.72(16) ?
C19 C18 C20 . . 108.34(18) ?
C16 C18 C21 . . 108.38(16) ?
C19 C18 C21 . . 109.12(17) ?
C20 C18 C21 . . 109.46(18) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C17 C22 C23 . . 116.30(17) ?
C17 C22 H22A . . 108.2 ?
C23 C22 H22A . . 108.2 ?
C17 C22 H22B . . 108.2 ?
C23 C22 H22B . . 108.2 ?
H22A C22 H22B . . 107.4 ?
C28 C23 C24 . . 117.70(19) ?
C28 C23 C22 . . 123.74(18) ?
C24 C23 C22 . . 118.56(18) ?
C25 C24 C23 . . 121.8(2) ?
C25 C24 H24 . . 119.1 ?
C23 C24 H24 . . 119.1 ?
C24 C25 C26 . . 118.94(19) ?
C24 C25 H25 . . 120.5 ?
C26 C25 H25 . . 120.5 ?
C27 C26 C25 . . 120.9(2) ?
C27 C26 Cl2 . . 119.87(17) ?
C25 C26 Cl2 . . 119.25(16) ?
C26 C27 C28 . . 119.2(2) ?
C26 C27 H27 . . 120.4 ?
C28 C27 H27 . . 120.4 ?
C23 C28 C27 . . 121.38(19) ?
C23 C28 H28 . . 119.3 ?
C27 C28 H28 . . 119.3 ?
C1 N1 C2 . . 116.29(16) ?
C1 N1 H1 . . 121.9 ?
C2 N1 H1 . . 121.9 ?
C1 N2 H2A . . 120.0 ?
C1 N2 H2B . . 120.0 ?
H2A N2 H2B . . 120.0 ?
C15 N3 C16 . . 116.31(17) ?
C15 N3 H3 . . 121.8 ?
C16 N3 H3 . . 121.8 ?
C15 N4 H4A . . 120.0 ?
C15 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
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
Cl1 C12 . 1.750(2) ?
Cl2 C26 . 1.744(2) ?
S1 C1 . 1.716(2) ?
S1 C3 . 1.762(2) ?
S2 C15 . 1.712(2) ?
S2 C17 . 1.767(2) ?
C1 N2 . 1.312(3) ?
C1 N1 . 1.331(2) ?
C2 C3 . 1.352(3) ?
C2 N1 . 1.406(2) ?
C2 C4 . 1.524(3) ?
C3 C8 . 1.500(3) ?
C4 C5 . 1.527(3) ?
C4 C7 . 1.533(3) ?
C4 C6 . 1.534(3) ?
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 . 1.524(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.383(3) ?
C9 C14 . 1.385(3) ?
C10 C11 . 1.385(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.370(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.368(3) ?
C13 C14 . 1.385(3) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 N4 . 1.318(3) ?
C15 N3 . 1.327(3) ?
C16 C17 . 1.346(3) ?
C16 N3 . 1.406(2) ?
C16 C18 . 1.519(3) ?
C17 C22 . 1.502(3) ?
C18 C19 . 1.530(3) ?
C18 C20 . 1.534(3) ?
C18 C21 . 1.537(3) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
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 C23 . 1.520(3) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C28 . 1.385(3) ?
C23 C24 . 1.392(3) ?
C24 C25 . 1.378(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.381(3) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.377(3) ?
C27 C28 . 1.387(3) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
N1 H1 . 0.8800 ?
N2 H2A . 0.8800 ?
N2 H2B . 0.8800 ?
N3 H3 . 0.8800 ?
N4 H4A . 0.8800 ?
N4 H4B . 0.8800 ?
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 H1 Cl3 . 0.88 2.33 3.0882(16) 144.1
N2 H2A Cl3 . 0.88 2.34 3.1078(19) 146.3
N2 H2B Cl4 . 0.88 2.21 3.0327(19) 155.1
N3 H3 Cl4 . 0.88 2.27 3.0289(17) 145.1
N4 H4A Cl4 . 0.88 2.36 3.1131(19) 143.4
N4 H4B Cl3 1_455 0.88 2.22 3.0543(19) 157.2
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 . . . . 179.1(2) ?
C3 S1 C1 N1 . . . . 0.27(16) ?
N1 C2 C3 C8 . . . . -177.9(2) ?
C4 C2 C3 C8 . . . . -0.4(4) ?
N1 C2 C3 S1 . . . . 1.0(2) ?
C4 C2 C3 S1 . . . . 178.50(18) ?
C1 S1 C3 C2 . . . . -0.75(16) ?
C1 S1 C3 C8 . . . . 178.39(16) ?
C3 C2 C4 C5 . . . . -103.9(3) ?
N1 C2 C4 C5 . . . . 73.5(2) ?
C3 C2 C4 C7 . . . . 136.4(2) ?
N1 C2 C4 C7 . . . . -46.2(2) ?
C3 C2 C4 C6 . . . . 16.8(3) ?
N1 C2 C4 C6 . . . . -165.77(19) ?
C2 C3 C8 C9 . . . . 87.5(3) ?
S1 C3 C8 C9 . . . . -91.4(2) ?
C3 C8 C9 C10 . . . . -175.3(2) ?
C3 C8 C9 C14 . . . . 5.3(3) ?
C14 C9 C10 C11 . . . . 1.8(4) ?
C8 C9 C10 C11 . . . . -177.6(3) ?
C9 C10 C11 C12 . . . . -0.3(5) ?
C10 C11 C12 C13 . . . . -1.4(5) ?
C10 C11 C12 Cl1 . . . . 179.3(2) ?
C11 C12 C13 C14 . . . . 1.5(4) ?
Cl1 C12 C13 C14 . . . . -179.3(2) ?
C10 C9 C14 C13 . . . . -1.8(4) ?
C8 C9 C14 C13 . . . . 177.6(2) ?
C12 C13 C14 C9 . . . . 0.2(4) ?
C17 S2 C15 N4 . . . . 179.8(2) ?
C17 S2 C15 N3 . . . . 0.19(17) ?
N3 C16 C17 C22 . . . . 179.3(2) ?
C18 C16 C17 C22 . . . . -2.6(4) ?
N3 C16 C17 S2 . . . . -0.9(2) ?
C18 C16 C17 S2 . . . . 177.18(19) ?
C15 S2 C17 C16 . . . . 0.42(17) ?
C15 S2 C17 C22 . . . . -179.73(17) ?
C17 C16 C18 C19 . . . . -2.1(3) ?
N3 C16 C18 C19 . . . . 175.88(18) ?
C17 C16 C18 C20 . . . . 118.1(3) ?
N3 C16 C18 C20 . . . . -63.9(2) ?
C17 C16 C18 C21 . . . . -122.4(3) ?
N3 C16 C18 C21 . . . . 55.6(2) ?
C16 C17 C22 C23 . . . . 91.1(3) ?
S2 C17 C22 C23 . . . . -88.7(2) ?
C17 C22 C23 C28 . . . . -3.9(3) ?
C17 C22 C23 C24 . . . . 176.98(19) ?
C28 C23 C24 C25 . . . . -2.3(3) ?
C22 C23 C24 C25 . . . . 176.9(2) ?
C23 C24 C25 C26 . . . . 1.2(4) ?
C24 C25 C26 C27 . . . . 1.1(3) ?
C24 C25 C26 Cl2 . . . . -178.98(18) ?
C25 C26 C27 C28 . . . . -2.2(3) ?
Cl2 C26 C27 C28 . . . . 177.89(17) ?
C24 C23 C28 C27 . . . . 1.1(3) ?
C22 C23 C28 C27 . . . . -178.0(2) ?
C26 C27 C28 C23 . . . . 1.1(3) ?
N2 C1 N1 C2 . . . . -178.6(2) ?
S1 C1 N1 C2 . . . . 0.3(2) ?
C3 C2 N1 C1 . . . . -0.9(2) ?
C4 C2 N1 C1 . . . . -178.81(17) ?
N4 C15 N3 C16 . . . . 179.7(2) ?
S2 C15 N3 C16 . . . . -0.8(2) ?
C17 C16 N3 C15 . . . . 1.1(3) ?
C18 C16 N3 C15 . . . . -177.38(18) ?
