#------------------------------------------------------------------------------
#$Date: 2017-09-20 10:25:07 +0300 (Wed, 20 Sep 2017) $
#$Revision: 201067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/72/1547248.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1547248
loop_
_publ_author_name
'Kasthuri Balasubramani'
'Packianathan Thomas Muthiah'
'Daniel E Lynch'
_publ_section_title
;
 R22(8) motifs in Aminopyrimidine sulfonate/carboxylate interactions:
 Crystal structures of pyrimethaminium benzenesulfonate monohydrate
 (2:2:1) and 2-amino-4,6-dimethylpyrimidinium sulfosalicylate dihydrate
 (4:2:2)
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              28
_journal_paper_doi               10.1186/1752-153X-1-28
_journal_volume                  1
_journal_year                    2007
_chemical_formula_sum            'C72 H76 Cl4 N16 O14 S4'
_chemical_formula_weight         1659.53
_chemical_name_common            'Pyrimethamine benzene sulfonate monohydrate'
_chemical_name_systematic
;
'2,4-diamino-5-(p-chlorophenyl)-6-ethylpyrimidinium benzene sulfonate
monohydrate'
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.863(2)
_cell_angle_beta                 102.187(2)
_cell_angle_gamma                108.805(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2783(3)
_cell_length_b                   13.6919(3)
_cell_length_c                   15.4164(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.17
_cell_volume                     1905.83(10)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO(Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD area detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37595
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.17
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0509
_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)+(0.0628P)²+0.2794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                5759
_reflns_number_total             8768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            13065_2007_28_MOESM1_ESM.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1905.83(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1547248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.64874(6) 0.66418(4) 0.84540(4) 0.02177(15) Uani 1 1 d . . .
S1B S 1.14643(6) 0.91495(4) 0.71056(4) 0.02171(15) Uani 1 1 d . . .
ClA Cl 0.25947(7) -0.09349(5) 0.23534(5) 0.0388(2) Uani 1 1 d . . .
ClB Cl 1.13442(7) 0.65405(5) 0.26587(5) 0.03451(18) Uani 1 1 d . . .
O1B O 1.17958(17) 0.81863(12) 0.71323(11) 0.0244(4) Uani 1 1 d . . .
O1A O 0.76821(17) 0.73345(12) 0.82163(11) 0.0273(4) Uani 1 1 d . . .
O2A O 0.52870(17) 0.69859(13) 0.83768(11) 0.0292(4) Uani 1 1 d . . .
O3A O 0.60412(18) 0.54926(12) 0.79450(11) 0.0293(4) Uani 1 1 d . . .
O2B O 1.26702(18) 1.01552(12) 0.76930(11) 0.0308(4) Uani 1 1 d . . .
O3B O 1.01061(17) 0.90641(13) 0.72756(11) 0.0294(4) Uani 1 1 d . . .
O1W O 1.0490(10) 0.0001(7) 0.1128(6) 0.123(3) Uani 0.41 1 d P . .
N3A N 0.8657(2) 0.51001(14) 0.56271(13) 0.0213(4) Uani 1 1 d . . .
N1A N 0.6904(2) 0.49465(14) 0.64103(13) 0.0210(4) Uani 1 1 d . . .
H1A H 0.6645 0.5233 0.6865 0.025 Uiso 1 1 calc R . .
N4A N 0.8307(2) 0.37072(15) 0.43604(14) 0.0265(5) Uani 1 1 d . . .
H5A H 0.9127 0.4093 0.4324 0.032 Uiso 1 1 calc R . .
H6A H 0.7808 0.3071 0.3963 0.032 Uiso 1 1 calc R . .
N2B N 0.4776(2) -0.10676(15) -0.14258(13) 0.0262(5) Uani 1 1 d . . .
H3B H 0.5017 -0.1608 -0.1394 0.031 Uiso 1 1 calc R . .
H4B H 0.3951 -0.1178 -0.1792 0.031 Uiso 1 1 calc R . .
N3B N 0.6957(2) 0.00890(15) -0.03452(14) 0.0252(5) Uani 1 1 d . . .
N2A N 0.8919(2) 0.65174(14) 0.68804(13) 0.0240(5) Uani 1 1 d . . .
H3A H 0.9726 0.6905 0.6828 0.029 Uiso 1 1 calc R . .
H4A H 0.8598 0.6779 0.7310 0.029 Uiso 1 1 calc R . .
N1B N 0.5256(2) 0.07631(15) -0.09657(13) 0.0223(4) Uani 1 1 d . . .
H1B H 0.4413 0.0622 -0.1328 0.027 Uiso 1 1 calc R . .
N4B N 0.9113(2) 0.12623(17) 0.07123(15) 0.0329(5) Uani 1 1 d . . .
H5B H 0.9328 0.0709 0.0735 0.040 Uiso 1 1 calc R . .
H6B H 0.9720 0.1906 0.1049 0.040 Uiso 1 1 calc R . .
C6A C 0.6024(2) 0.39221(18) 0.58163(16) 0.0208(5) Uani 1 1 d . . .
C15B C 1.1257(2) 0.91739(18) 0.59418(16) 0.0221(5) Uani 1 1 d . . .
C4B C 0.7841(3) 0.11228(19) 0.01571(16) 0.0251(6) Uani 1 1 d . . .
C4A C 0.7811(2) 0.40930(18) 0.50277(16) 0.0220(5) Uani 1 1 d . . .
C12B C 1.0234(3) 0.52296(18) 0.19253(17) 0.0257(6) Uani 1 1 d . . .
C9A C 0.5501(2) 0.23755(18) 0.44041(16) 0.0224(5) Uani 1 1 d . . .
C5B C 0.7459(2) 0.20359(18) 0.01202(16) 0.0234(5) Uani 1 1 d . . .
C11B C 0.9002(3) 0.46669(19) 0.21111(16) 0.0258(6) Uani 1 1 d . . .
H11B H 0.8774 0.4980 0.2628 0.031 Uiso 1 1 calc R . .
C2A C 0.8172(2) 0.55174(17) 0.62986(16) 0.0201(5) Uani 1 1 d . . .
C10A C 0.4322(3) 0.22484(19) 0.36902(17) 0.0283(6) Uani 1 1 d . . .
H10A H 0.4134 0.2856 0.3636 0.034 Uiso 1 1 calc R . .
C7A C 0.4651(3) 0.34082(19) 0.60242(17) 0.0274(6) Uani 1 1 d . . .
H72A H 0.4867 0.3490 0.6686 0.033 Uiso 1 1 calc R . .
H71A H 0.4226 0.2637 0.5683 0.033 Uiso 1 1 calc R . .
C5A C 0.6431(2) 0.34690(18) 0.50956(16) 0.0209(5) Uani 1 1 d . . .
C15A C 0.7161(2) 0.67854(19) 0.96494(16) 0.0241(5) Uani 1 1 d . . .
C10B C 0.8110(3) 0.36329(19) 0.15219(16) 0.0254(5) Uani 1 1 d . . .
H10B H 0.7276 0.3252 0.1643 0.030 Uiso 1 1 calc R . .
C2B C 0.5681(2) -0.00632(18) -0.09091(16) 0.0226(5) Uani 1 1 d . . .
C6B C 0.6137(2) 0.18231(18) -0.04586(16) 0.0232(5) Uani 1 1 d . . .
C20B C 1.0361(3) 0.8227(2) 0.52144(17) 0.0279(6) Uani 1 1 d . . .
H20B H 0.9889 0.7595 0.5340 0.034 Uiso 1 1 calc R . .
C7B C 0.5539(3) 0.26466(19) -0.06268(17) 0.0288(6) Uani 1 1 d . . .
H71B H 0.6160 0.3349 -0.0171 0.035 Uiso 1 1 calc R . .
H72B H 0.4593 0.2450 -0.0537 0.035 Uiso 1 1 calc R . .
C13B C 1.0600(3) 0.47685(19) 0.11659(18) 0.0299(6) Uani 1 1 d . . .
H13B H 1.1440 0.5151 0.1051 0.036 Uiso 1 1 calc R . .
C9B C 0.8444(2) 0.31552(18) 0.07492(16) 0.0240(5) Uani 1 1 d . . .
C12A C 0.3720(3) 0.03442(19) 0.31458(18) 0.0293(6) Uani 1 1 d . . .
C14B C 0.9700(3) 0.37303(19) 0.05807(17) 0.0277(6) Uani 1 1 d . . .
H14B H 0.9938 0.3415 0.0070 0.033 Uiso 1 1 calc R . .
C16B C 1.1949(3) 1.01199(19) 0.57552(17) 0.0271(6) Uani 1 1 d . . .
H16B H 1.2546 1.0752 0.6244 0.033 Uiso 1 1 calc R . .
C8B C 0.5405(3) 0.2739(2) -0.16108(18) 0.0337(6) Uani 1 1 d . . .
H81B H 0.6331 0.2906 -0.1713 0.051 Uiso 1 1 calc R . .
H82B H 0.5073 0.3308 -0.1672 0.051 Uiso 1 1 calc R . .
H83B H 0.4728 0.2063 -0.2064 0.051 Uiso 1 1 calc R . .
C14A C 0.5780(3) 0.14625(19) 0.44697(18) 0.0293(6) Uani 1 1 d . . .
H14A H 0.6575 0.1535 0.4938 0.035 Uiso 1 1 calc R . .
C17B C 1.1747(3) 1.0118(2) 0.48391(19) 0.0330(6) Uani 1 1 d . . .
H17B H 1.2203 1.0752 0.4712 0.040 Uiso 1 1 calc R . .
C20A C 0.6766(3) 0.5901(2) 0.99640(19) 0.0349(6) Uani 1 1 d . . .
H20A H 0.6178 0.5214 0.9547 0.042 Uiso 1 1 calc R . .
C11A C 0.3415(3) 0.12310(19) 0.30534(17) 0.0298(6) Uani 1 1 d . . .
H11A H 0.2625 0.1153 0.2579 0.036 Uiso 1 1 calc R . .
C16A C 0.8042(3) 0.7820(2) 1.02673(18) 0.0363(7) Uani 1 1 d . . .
H16A H 0.8305 0.8411 1.0046 0.044 Uiso 1 1 calc R . .
C13A C 0.4883(3) 0.04415(19) 0.38416(19) 0.0331(6) Uani 1 1 d . . .
H13A H 0.5067 -0.0169 0.3892 0.040 Uiso 1 1 calc R . .
C19B C 1.0181(3) 0.8236(2) 0.43029(18) 0.0340(6) Uani 1 1 d . . .
H19B H 0.9593 0.7604 0.3811 0.041 Uiso 1 1 calc R . .
C18B C 1.0874(3) 0.9184(2) 0.41163(19) 0.0369(7) Uani 1 1 d . . .
H18B H 1.0747 0.9186 0.3501 0.044 Uiso 1 1 calc R . .
C8A C 0.3563(3) 0.3916(2) 0.5757(2) 0.0424(7) Uani 1 1 d . . .
H81A H 0.3990 0.4683 0.6081 0.064 Uiso 1 1 calc R . .
H82A H 0.2718 0.3588 0.5926 0.064 Uiso 1 1 calc R . .
H83A H 0.3299 0.3795 0.5095 0.064 Uiso 1 1 calc R . .
C17A C 0.8519(3) 0.7958(3) 1.1207(2) 0.0536(9) Uani 1 1 d . . .
H17A H 0.9098 0.8647 1.1626 0.064 Uiso 1 1 calc R . .
C19A C 0.7258(4) 0.6051(3) 1.0913(2) 0.0563(9) Uani 1 1 d . . .
H19A H 0.6996 0.5462 1.1137 0.068 Uiso 1 1 calc R . .
C18A C 0.8136(4) 0.7076(4) 1.1524(2) 0.0632(11) Uani 1 1 d . . .
H18A H 0.8474 0.7171 1.2158 0.076 Uiso 1 1 calc R . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2A S1A O3A 112.61(10) . .
O2A S1A O1A 113.23(10) . .
O3A S1A O1A 111.99(10) . .
O2A S1A C15A 105.84(10) . .
O3A S1A C15A 106.18(11) . .
O1A S1A C15A 106.30(11) . .
O3B S1B O2B 113.66(10) . .
O3B S1B O1B 112.65(10) . .
O2B S1B O1B 112.01(10) . .
O3B S1B C15B 106.67(10) . .
O2B S1B C15B 105.93(11) . .
O1B S1B C15B 105.16(10) . .
C2A N3A C4A 117.83(19) . .
C2A N1A C6A 121.66(19) . .
C2A N1A H1A 119.2 . .
C6A N1A H1A 119.2 . .
C4A N4A H5A 120.0 . .
C4A N4A H6A 120.0 . .
H5A N4A H6A 120.0 . .
C2B N2B H3B 120.0 . .
C2B N2B H4B 120.0 . .
H3B N2B H4B 120.0 . .
C2B N3B C4B 116.8(2) . .
C2A N2A H3A 120.0 . .
C2A N2A H4A 120.0 . .
H3A N2A H4A 120.0 . .
C2B N1B C6B 121.6(2) . .
C2B N1B H1B 119.2 . .
C6B N1B H1B 119.2 . .
C4B N4B H5B 120.0 . .
C4B N4B H6B 120.0 . .
H5B N4B H6B 120.0 . .
C5A C6A N1A 119.2(2) . .
C5A C6A C7A 125.6(2) . .
N1A C6A C7A 115.13(19) . .
C16B C15B C20B 120.4(2) . .
C16B C15B S1B 120.99(18) . .
C20B C15B S1B 118.55(19) . .
N4B C4B N3B 116.1(2) . .
N4B C4B C5B 120.7(2) . .
N3B C4B C5B 123.2(2) . .
N4A C4A N3A 116.6(2) . .
N4A C4A C5A 121.0(2) . .
N3A C4A C5A 122.4(2) . .
C11B C12B C13B 121.1(2) . .
C11B C12B ClB 119.31(19) . .
C13B C12B ClB 119.62(19) . .
C10A C9A C14A 118.6(2) . .
C10A C9A C5A 120.5(2) . .
C14A C9A C5A 120.9(2) . .
C6B C5B C4B 117.0(2) . .
C6B C5B C9B 122.3(2) . .
C4B C5B C9B 120.5(2) . .
C12B C11B C10B 119.3(2) . .
C12B C11B H11B 120.3 . .
C10B C11B H11B 120.3 . .
N2A C2A N3A 120.7(2) . .
N2A C2A N1A 117.4(2) . .
N3A C2A N1A 121.90(19) . .
C9A C10A C11A 121.5(2) . .
C9A C10A H10A 119.3 . .
C11A C10A H10A 119.3 . .
C6A C7A C8A 112.0(2) . .
C6A C7A H72A 109.2 . .
C8A C7A H72A 109.2 . .
C6A C7A H71A 109.2 . .
C8A C7A H71A 109.2 . .
H72A C7A H71A 107.9 . .
C6A C5A C4A 116.9(2) . .
C6A C5A C9A 122.0(2) . .
C4A C5A C9A 121.10(19) . .
C20A C15A C16A 121.1(2) . .
C20A C15A S1A 120.45(19) . .
C16A C15A S1A 118.4(2) . .
C11B C10B C9B 120.8(2) . .
C11B C10B H10B 119.6 . .
C9B C10B H10B 119.6 . .
N2B C2B N3B 119.0(2) . .
N2B C2B N1B 118.3(2) . .
N3B C2B N1B 122.6(2) . .
C5B C6B N1B 118.7(2) . .
C5B C6B C7B 126.0(2) . .
N1B C6B C7B 115.2(2) . .
C19B C20B C15B 119.2(2) . .
C19B C20B H20B 120.4 . .
C15B C20B H20B 120.4 . .
C6B C7B C8B 112.6(2) . .
C6B C7B H71B 109.1 . .
C8B C7B H71B 109.1 . .
C6B C7B H72B 109.1 . .
C8B C7B H72B 109.1 . .
H71B C7B H72B 107.8 . .
C14B C13B C12B 119.1(2) . .
C14B C13B H13B 120.4 . .
C12B C13B H13B 120.4 . .
C14B C9B C10B 119.0(2) . .
C14B C9B C5B 121.2(2) . .
C10B C9B C5B 119.8(2) . .
C13A C12A C11A 121.8(2) . .
C13A C12A ClA 119.4(2) . .
C11A C12A ClA 118.8(2) . .
C13B C14B C9B 120.7(2) . .
C13B C14B H14B 119.7 . .
C9B C14B H14B 119.7 . .
C17B C16B C15B 119.6(2) . .
C17B C16B H16B 120.2 . .
C15B C16B H16B 120.2 . .
C7B C8B H81B 109.5 . .
C7B C8B H82B 109.5 . .
H81B C8B H82B 109.5 . .
C7B C8B H83B 109.5 . .
H81B C8B H83B 109.5 . .
H82B C8B H83B 109.5 . .
C9A C14A C13A 120.6(2) . .
C9A C14A H14A 119.7 . .
C13A C14A H14A 119.7 . .
C18B C17B C16B 120.3(3) . .
C18B C17B H17B 119.8 . .
C16B C17B H17B 119.8 . .
C15A C20A C19A 119.0(3) . .
C15A C20A H20A 120.5 . .
C19A C20A H20A 120.5 . .
C12A C11A C10A 118.2(2) . .
C12A C11A H11A 120.9 . .
C10A C11A H11A 120.9 . .
C17A C16A C15A 119.4(3) . .
C17A C16A H16A 120.3 . .
C15A C16A H16A 120.3 . .
C12A C13A C14A 119.3(2) . .
C12A C13A H13A 120.4 . .
C14A C13A H13A 120.4 . .
C20B C19B C18B 120.4(2) . .
C20B C19B H19B 119.8 . .
C18B C19B H19B 119.8 . .
C17B C18B C19B 120.1(3) . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.0 . .
C7A C8A H81A 109.5 . .
C7A C8A H82A 109.5 . .
H81A C8A H82A 109.5 . .
C7A C8A H83A 109.5 . .
H81A C8A H83A 109.5 . .
H82A C8A H83A 109.5 . .
C18A C17A C16A 119.8(3) . .
C18A C17A H17A 120.1 . .
C16A C17A H17A 120.1 . .
C18A C19A C20A 119.8(3) . .
C18A C19A H19A 120.1 . .
C20A C19A H19A 120.1 . .
C17A C18A C19A 120.9(3) . .
C17A C18A H18A 119.5 . .
C19A C18A H18A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A O2A 1.4479(17) .
S1A O3A 1.4611(16) .
S1A O1A 1.4615(17) .
S1A C15A 1.768(2) .
S1B O3B 1.4470(17) .
S1B O2B 1.4570(16) .
S1B O1B 1.4714(17) .
S1B C15B 1.771(2) .
ClA C12A 1.744(2) .
ClB C12B 1.742(2) .
N3A C2A 1.336(3) .
N3A C4A 1.353(3) .
N1A C2A 1.355(3) .
N1A C6A 1.373(3) .
N1A H1A 0.8600 .
N4A C4A 1.323(3) .
N4A H5A 0.8600 .
N4A H6A 0.8600 .
N2B C2B 1.329(3) .
N2B H3B 0.8600 .
N2B H4B 0.8600 .
N3B C2B 1.335(3) .
N3B C4B 1.347(3) .
N2A C2A 1.324(3) .
N2A H3A 0.8600 .
N2A H4A 0.8600 .
N1B C2B 1.351(3) .
N1B C6B 1.373(3) .
N1B H1B 0.8600 .
N4B C4B 1.331(3) .
N4B H5B 0.8600 .
N4B H6B 0.8600 .
C6A C5A 1.361(3) .
C6A C7A 1.496(3) .
C15B C16B 1.387(3) .
C15B C20B 1.391(3) .
C4B C5B 1.435(3) .
C4A C5A 1.440(3) .
C12B C11B 1.379(3) .
C12B C13B 1.386(3) .
C9A C10A 1.387(3) .
C9A C14A 1.390(3) .
C9A C5A 1.493(3) .
C5B C6B 1.358(3) .
C5B C9B 1.496(3) .
C11B C10B 1.382(3) .
C11B H11B 0.9300 .
C10A C11A 1.393(3) .
C10A H10A 0.9300 .
C7A C8A 1.529(4) .
C7A H72A 0.9700 .
C7A H71A 0.9700 .
C15A C20A 1.376(4) .
C15A C16A 1.394(3) .
C10B C9B 1.391(3) .
C10B H10B 0.9300 .
C6B C7B 1.492(3) .
C20B C19B 1.382(4) .
C20B H20B 0.9300 .
C7B C8B 1.531(4) .
C7B H71B 0.9700 .
C7B H72B 0.9700 .
C13B C14B 1.385(3) .
C13B H13B 0.9300 .
C9B C14B 1.390(3) .
C12A C13A 1.375(4) .
C12A C11A 1.377(4) .
C14B H14B 0.9300 .
C16B C17B 1.383(4) .
C16B H16B 0.9300 .
C8B H81B 0.9600 .
C8B H82B 0.9600 .
C8B H83B 0.9600 .
C14A C13A 1.390(3) .
C14A H14A 0.9300 .
C17B C18B 1.373(4) .
C17B H17B 0.9300 .
C20A C19A 1.388(4) .
C20A H20A 0.9300 .
C11A H11A 0.9300 .
C16A C17A 1.376(4) .
C16A H16A 0.9300 .
C13A H13A 0.9300 .
C19B C18B 1.390(4) .
C19B H19B 0.9300 .
C18B H18B 0.9300 .
C8A H81A 0.9600 .
C8A H82A 0.9600 .
C8A H83A 0.9600 .
C17A C18A 1.374(5) .
C17A H17A 0.9300 .
C19A C18A 1.382(5) .
C19A H19A 0.9300 .
C18A H18A 0.9300 .
