#------------------------------------------------------------------------------
#$Date: 2019-03-18 09:35:25 +0200 (Mon, 18 Mar 2019) $
#$Revision: 214153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/72/1547249.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_1547249
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_moiety         '2(C6 H10 N3), C7 H4 O6 S, H2O'
_chemical_formula_sum            'C19 H25 N6 O7 S'
_chemical_formula_weight         480.19
_chemical_name_common
'tetra(2-amino-4,6-dimethylpyrimidinium) bis(sulfosalicylate) dihydrate'
_chemical_name_systematic
;
'tetra(2-amino-4,6-dimethylpyrimidinium) bis(sulfosalicylate) dihydrate'
;
_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                94.0280(10)
_cell_angle_beta                 101.1930(10)
_cell_angle_gamma                91.9680(10)
_cell_formula_units_Z            4
_cell_length_a                   9.2466(2)
_cell_length_b                   14.0976(3)
_cell_length_c                   17.6365(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.92
_cell_volume                     2247.00(9)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44898
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.054(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10346
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0808P)²+0.8734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                8165
_reflns_number_total             10346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            13065_2007_28_MOESM2_ESM.cif
_cod_data_source_block           compound2
_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 

2019-01-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H50 N12 O13.83 S2'
_cod_original_formula_weight         960.38
_cod_original_formula_moiety         '4(C6 H10 N3) 2(C7 H4 O6 S) H2O 0.83(O)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1547249
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 0.88127(5) 0.11516(4) 0.32880(3) 0.01997(14) Uani 1 1 d . . .
S1B S 0.99807(5) 0.61158(4) 0.33913(3) 0.02081(14) Uani 1 1 d . . .
O5A O 0.74507(15) 0.15104(10) 0.34822(8) 0.0231(3) Uani 1 1 d . . .
O6B O 1.15324(15) 0.64613(10) 0.35264(8) 0.0238(3) Uani 1 1 d . . .
O6A O 1.00726(16) 0.18236(11) 0.35326(8) 0.0265(3) Uani 1 1 d . . .
O3B O 0.50602(16) 0.65276(11) 0.12780(8) 0.0274(3) Uani 1 1 d . . .
O4A O 0.91030(16) 0.02101(10) 0.35672(8) 0.0246(3) Uani 1 1 d . . .
O1B O 0.80788(17) 0.55314(11) 0.00021(8) 0.0301(4) Uani 1 1 d . . .
H1B H 0.7225 0.5682 -0.0139 0.045 Uiso 1 1 calc R . .
O1A O 0.76949(18) 0.06097(11) -0.01256(8) 0.0297(4) Uani 1 1 d . . .
H1A H 0.6843 0.0729 -0.0311 0.045 Uiso 1 1 calc R . .
O2A O 0.51563(17) 0.12490(11) -0.01418(8) 0.0294(4) Uani 1 1 d . . .
O5B O 0.90421(16) 0.68011(11) 0.36810(8) 0.0265(3) Uani 1 1 d . . .
O4B O 0.98424(16) 0.51751(11) 0.36736(9) 0.0266(3) Uani 1 1 d . . .
O1W O 0.17673(16) 0.24224(10) 0.49752(8) 0.0243(3) Uani 1 1 d D . .
O3A O 0.44327(16) 0.16603(11) 0.09690(9) 0.0283(3) Uani 1 1 d . . .
O2B O 0.56500(17) 0.61859(12) 0.01220(9) 0.0316(4) Uani 1 1 d . . .
N1B N 0.37991(18) 0.53029(12) 0.38099(10) 0.0209(4) Uani 1 1 d . . .
H1B1 H 0.3012 0.5609 0.3677 0.025 Uiso 1 1 calc R . .
N3D N 0.99701(19) 0.80126(12) 0.10549(10) 0.0215(4) Uani 1 1 d . . .
N3B N 0.48845(19) 0.39209(12) 0.42996(10) 0.0233(4) Uani 1 1 d . . .
N1C N 0.68793(19) 0.34818(12) 0.07501(10) 0.0214(4) Uani 1 1 d . . .
H1C H 0.6044 0.3581 0.0462 0.026 Uiso 1 1 calc R . .
N1A N 0.52980(18) 0.03159(12) 0.37890(9) 0.0204(4) Uani 1 1 d . . .
H1A1 H 0.6008 0.0626 0.3650 0.025 Uiso 1 1 calc R . .
N2C N 0.77261(19) 0.29825(13) -0.03460(10) 0.0244(4) Uani 1 1 d . . .
H2C1 H 0.6876 0.3081 -0.0619 0.029 Uiso 1 1 calc R . .
H2C2 H 0.8414 0.2773 -0.0569 0.029 Uiso 1 1 calc R . .
N3C N 0.93205(19) 0.29998(12) 0.08385(10) 0.0216(4) Uani 1 1 d . . .
N3A N 0.45024(19) -0.10431(12) 0.43341(10) 0.0218(4) Uani 1 1 d . . .
N2A N 0.69273(19) -0.08317(12) 0.41993(10) 0.0237(4) Uani 1 1 d . . .
H2A1 H 0.7126 -0.1361 0.4402 0.028 Uiso 1 1 calc R . .
H2A2 H 0.7610 -0.0501 0.4055 0.028 Uiso 1 1 calc R . .
N2D N 0.8359(2) 0.79565(13) -0.01245(10) 0.0263(4) Uani 1 1 d . . .
H2D1 H 0.9066 0.7788 -0.0350 0.032 Uiso 1 1 calc R . .
H2D2 H 0.7494 0.8021 -0.0395 0.032 Uiso 1 1 calc R . .
C5A C 0.2826(2) 0.01602(14) 0.38909(12) 0.0230(4) Uani 1 1 d . . .
H5A H 0.1872 0.0374 0.3815 0.028 Uiso 1 1 calc R . .
N1D N 0.74786(19) 0.83837(12) 0.09820(10) 0.0208(4) Uani 1 1 d . . .
H1D H 0.6631 0.8463 0.0698 0.025 Uiso 1 1 calc R . .
N2B N 0.23806(19) 0.40877(13) 0.41593(11) 0.0263(4) Uani 1 1 d . . .
H2B1 H 0.2296 0.3539 0.4335 0.032 Uiso 1 1 calc R . .
H2B2 H 0.1612 0.4411 0.4028 0.032 Uiso 1 1 calc R . .
C12B C 0.9391(2) 0.59762(13) 0.23761(11) 0.0192(4) Uani 1 1 d . . .
C4B C 0.6184(2) 0.42942(14) 0.42167(11) 0.0223(4) Uani 1 1 d . . .
C11B C 0.7959(2) 0.61609(13) 0.20357(12) 0.0201(4) Uani 1 1 d . . .
H11B H 0.7312 0.6378 0.2345 0.024 Uiso 1 1 calc R . .
C10B C 0.7476(2) 0.60255(14) 0.12342(12) 0.0200(4) Uani 1 1 d . . .
C5D C 0.9030(2) 0.84418(14) 0.22009(12) 0.0227(4) Uani 1 1 d . . .
H5D H 0.9201 0.8546 0.2738 0.027 Uiso 1 1 calc R . .
C4A C 0.3152(2) -0.07020(15) 0.42213(11) 0.0224(4) Uani 1 1 d . . .
C2A C 0.5568(2) -0.05265(14) 0.41088(11) 0.0205(4) Uani 1 1 d . . .
C8D C 1.1722(2) 0.81331(16) 0.22628(12) 0.0270(5) Uani 1 1 d . . .
H8D1 H 1.2295 0.7795 0.1943 0.041 Uiso 1 1 calc R . .
H8D2 H 1.1708 0.7803 0.2719 0.041 Uiso 1 1 calc R . .
H8D3 H 1.2155 0.8764 0.2410 0.041 Uiso 1 1 calc R . .
O2W O 0.3130(2) 0.02678(16) 0.17443(12) 0.0835(6) Uani 1 1 d . . .
C13A C 0.9585(2) 0.06787(14) 0.18809(12) 0.0210(4) Uani 1 1 d . . .
H13A H 1.0502 0.0546 0.2165 0.025 Uiso 1 1 calc R . .
C6B C 0.5117(2) 0.57013(14) 0.37327(12) 0.0221(4) Uani 1 1 d . . .
C12A C 0.8486(2) 0.10089(14) 0.22655(11) 0.0196(4) Uani 1 1 d . . .
C7C C 1.1050(2) 0.30740(17) 0.20522(13) 0.0309(5) Uani 1 1 d . . .
H7C1 H 1.1450 0.2524 0.1832 0.046 Uiso 1 1 calc R . .
H7C2 H 1.1005 0.2988 0.2582 0.046 Uiso 1 1 calc R . .
H7C3 H 1.1671 0.3627 0.2030 0.046 Uiso 1 1 calc R . .
C2B C 0.3688(2) 0.44335(14) 0.40914(11) 0.0211(4) Uani 1 1 d . . .
C15B C 0.8473(2) 0.56877(14) 0.07781(12) 0.0231(4) Uani 1 1 d . . .
C7B C 0.7496(2) 0.37102(16) 0.44406(14) 0.0291(5) Uani 1 1 d . . .
H7B1 H 0.7454 0.3441 0.4922 0.044 Uiso 1 1 calc R . .
H7B2 H 0.8382 0.4106 0.4500 0.044 Uiso 1 1 calc R . .
H7B3 H 0.7493 0.3207 0.4044 0.044 Uiso 1 1 calc R . .
C14A C 0.9313(2) 0.05495(14) 0.10836(12) 0.0227(4) Uani 1 1 d . . .
H14A H 1.0045 0.0331 0.0831 0.027 Uiso 1 1 calc R . .
C6D C 0.7654(2) 0.85299(14) 0.17661(12) 0.0217(4) Uani 1 1 d . . .
C8A C 0.3796(2) 0.16382(15) 0.33760(14) 0.0292(5) Uani 1 1 d . . .
H8A1 H 0.4384 0.2103 0.3742 0.044 Uiso 1 1 calc R . .
H8A2 H 0.2780 0.1800 0.3295 0.044 Uiso 1 1 calc R . .
H8A3 H 0.4128 0.1629 0.2893 0.044 Uiso 1 1 calc R . .
C4D C 1.0181(2) 0.81912(14) 0.18214(12) 0.0225(4) Uani 1 1 d . . .
C15A C 0.7927(2) 0.07492(14) 0.06528(12) 0.0217(4) Uani 1 1 d . . .
C8C C 0.5736(3) 0.39529(17) 0.18378(13) 0.0301(5) Uani 1 1 d . . .
H8C1 H 0.5337 0.4494 0.1583 0.045 Uiso 1 1 calc R . .
H8C2 H 0.6013 0.4118 0.2386 0.045 Uiso 1 1 calc R . .
H8C3 H 0.5005 0.3435 0.1742 0.045 Uiso 1 1 calc R . .
C11A C 0.7134(2) 0.12170(14) 0.18422(12) 0.0204(4) Uani 1 1 d . . .
H11A H 0.6412 0.1443 0.2100 0.025 Uiso 1 1 calc R . .
C9A C 0.5359(2) 0.13520(15) 0.05999(12) 0.0234(4) Uani 1 1 d . . .
C7A C 0.1978(2) -0.12859(16) 0.44764(13) 0.0270(5) Uani 1 1 d . . .
H7A1 H 0.1825 -0.1889 0.4177 0.040 Uiso 1 1 calc R . .
H7A2 H 0.1076 -0.0957 0.4400 0.040 Uiso 1 1 calc R . .
H7A3 H 0.2281 -0.1386 0.5016 0.040 Uiso 1 1 calc R . .
C6A C 0.3943(2) 0.06797(14) 0.36833(12) 0.0216(4) Uani 1 1 d . . .
C2C C 0.7976(2) 0.31534(14) 0.04158(12) 0.0205(4) Uani 1 1 d . . .
C6C C 0.7061(2) 0.36601(14) 0.15312(12) 0.0234(4) Uani 1 1 d . . .
C5C C 0.8417(2) 0.35330(15) 0.19751(12) 0.0243(4) Uani 1 1 d . . .
H5C H 0.8594 0.3663 0.2510 0.029 Uiso 1 1 calc R . .
C9B C 0.5939(2) 0.62632(14) 0.08692(12) 0.0227(4) Uani 1 1 d . . .
C5B C 0.6345(2) 0.51898(15) 0.39309(12) 0.0234(4) Uani 1 1 d . . .
H5B H 0.7267 0.5429 0.3878 0.028 Uiso 1 1 calc R . .
C4C C 0.9533(2) 0.32027(14) 0.16035(12) 0.0230(4) Uani 1 1 d . . .
C2D C 0.8604(2) 0.81163(14) 0.06374(12) 0.0206(4) Uani 1 1 d . . .
C8B C 0.5110(3) 0.66704(16) 0.34432(15) 0.0311(5) Uani 1 1 d . . .
H8B1 H 0.6107 0.6913 0.3484 0.047 Uiso 1 1 calc R . .
H8B2 H 0.4608 0.7087 0.3748 0.047 Uiso 1 1 calc R . .
H8B3 H 0.4610 0.6635 0.2911 0.047 Uiso 1 1 calc R . .
C13B C 1.0373(2) 0.56532(14) 0.19153(12) 0.0222(4) Uani 1 1 d . . .
H13B H 1.1339 0.5539 0.2145 0.027 Uiso 1 1 calc R . .
C7D C 0.6315(2) 0.87517(16) 0.20752(13) 0.0271(5) Uani 1 1 d . . .
H7D1 H 0.5829 0.9258 0.1807 0.041 Uiso 1 1 calc R . .
H7D2 H 0.6589 0.8944 0.2619 0.041 Uiso 1 1 calc R . .
H7D3 H 0.5657 0.8196 0.2000 0.041 Uiso 1 1 calc R . .
C10A C 0.6830(2) 0.10956(14) 0.10358(12) 0.0208(4) Uani 1 1 d . . .
C14B C 0.9920(2) 0.55036(15) 0.11272(12) 0.0239(4) Uani 1 1 d . . .
H14B H 1.0574 0.5280 0.0824 0.029 Uiso 1 1 calc R . .
H1W H 0.1100 0.2760 0.5249 0.139(19) Uiso 1 1 d RD . .
H2W H 0.1043 0.1939 0.4702 0.14(2) Uiso 1 1 d RD . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6A S1A O4A 112.51(9) . .
O6A S1A O5A 112.94(9) . .
O4A S1A O5A 111.51(9) . .
O6A S1A C12A 106.85(9) . .
O4A S1A C12A 106.93(9) . .
O5A S1A C12A 105.56(9) . .
O5B S1B O4B 113.38(9) . .
O5B S1B O6B 112.68(9) . .
O4B S1B O6B 111.09(9) . .
O5B S1B C12B 106.78(9) . .
O4B S1B C12B 106.68(9) . .
O6B S1B C12B 105.64(9) . .
C15B O1B H1B 109.5 . .
C15A O1A H1A 109.5 . .
H1W O1W H2W 96.3 . .
C6B N1B C2B 121.91(17) . .
C6B N1B H1B1 119.0 . .
C2B N1B H1B1 119.0 . .
C4D N3D C2D 117.68(18) . .
C4B N3B C2B 117.51(18) . .
C2C N1C C6C 121.63(18) . .
C2C N1C H1C 119.2 . .
C6C N1C H1C 119.2 . .
C6A N1A C2A 121.83(18) . .
C6A N1A H1A1 119.1 . .
C2A N1A H1A1 119.1 . .
C2C N2C H2C1 120.0 . .
C2C N2C H2C2 120.0 . .
H2C1 N2C H2C2 120.0 . .
C4C N3C C2C 117.34(18) . .
C4A N3A C2A 117.19(18) . .
C2A N2A H2A1 120.0 . .
C2A N2A H2A2 120.0 . .
H2A1 N2A H2A2 120.0 . .
C2D N2D H2D1 120.0 . .
C2D N2D H2D2 120.0 . .
H2D1 N2D H2D2 120.0 . .
C6A C5A C4A 118.47(19) . .
C6A C5A H5A 120.8 . .
C4A C5A H5A 120.8 . .
C2D N1D C6D 121.71(17) . .
C2D N1D H1D 119.1 . .
C6D N1D H1D 119.1 . .
C2B N2B H2B1 120.0 . .
C2B N2B H2B2 120.0 . .
H2B1 N2B H2B2 120.0 . .
C11B C12B C13B 120.04(19) . .
C11B C12B S1B 120.59(15) . .
C13B C12B S1B 119.35(15) . .
N3B C4B C5B 122.81(19) . .
N3B C4B C7B 116.77(19) . .
C5B C4B C7B 120.42(19) . .
C12B C11B C10B 120.76(18) . .
C12B C11B H11B 119.6 . .
C10B C11B H11B 119.6 . .
C11B C10B C15B 118.54(18) . .
C11B C10B C9B 120.28(18) . .
C15B C10B C9B 121.16(18) . .
C6D C5D C4D 118.78(19) . .
C6D C5D H5D 120.6 . .
C4D C5D H5D 120.6 . .
N3A C4A C5A 122.89(19) . .
N3A C4A C7A 116.51(19) . .
C5A C4A C7A 120.60(19) . .
N2A C2A N3A 120.02(19) . .
N2A C2A N1A 118.25(18) . .
N3A C2A N1A 121.73(18) . .
C4D C8D H8D1 109.5 . .
C4D C8D H8D2 109.5 . .
H8D1 C8D H8D2 109.5 . .
C4D C8D H8D3 109.5 . .
H8D1 C8D H8D3 109.5 . .
H8D2 C8D H8D3 109.5 . .
C14A C13A C12A 120.31(18) . .
C14A C13A H13A 119.8 . .
C12A C13A H13A 119.8 . .
N1B C6B C5B 117.79(19) . .
N1B C6B C8B 117.15(18) . .
C5B C6B C8B 125.06(19) . .
C11A C12A C13A 119.75(18) . .
C11A C12A S1A 119.69(16) . .
C13A C12A S1A 120.57(15) . .
C4C C7C H7C1 109.5 . .
C4C C7C H7C2 109.5 . .
H7C1 C7C H7C2 109.5 . .
C4C C7C H7C3 109.5 . .
H7C1 C7C H7C3 109.5 . .
H7C2 C7C H7C3 109.5 . .
N2B C2B N3B 119.46(19) . .
N2B C2B N1B 119.13(18) . .
N3B C2B N1B 121.41(18) . .
O1B C15B C14B 117.91(18) . .
O1B C15B C10B 121.78(19) . .
C14B C15B C10B 120.31(19) . .
C4B C7B H7B1 109.5 . .
C4B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C4B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C13A C14A C15A 119.89(19) . .
C13A C14A H14A 120.1 . .
C15A C14A H14A 120.1 . .
N1D C6D C5D 117.85(19) . .
N1D C6D C7D 116.56(18) . .
C5D C6D C7D 125.58(19) . .
C6A C8A H8A1 109.5 . .
C6A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C6A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N3D C4D C5D 122.35(19) . .
N3D C4D C8D 116.51(19) . .
C5D C4D C8D 121.12(19) . .
O1A C15A C14A 118.37(18) . .
O1A C15A C10A 121.67(18) . .
C14A C15A C10A 119.96(18) . .
C6C C8C H8C1 109.5 . .
C6C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C6C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
C12A C11A C10A 121.18(19) . .
C12A C11A H11A 119.4 . .
C10A C11A H11A 119.4 . .
O3A C9A O2A 124.43(19) . .
O3A C9A C10A 119.04(18) . .
O2A C9A C10A 116.52(18) . .
C4A C7A H7A1 109.5 . .
C4A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C4A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
N1A C6A C5A 117.87(19) . .
N1A C6A C8A 117.29(18) . .
C5A C6A C8A 124.80(19) . .
N2C C2C N1C 118.80(18) . .
N2C C2C N3C 119.44(18) . .
N1C C2C N3C 121.76(18) . .
N1C C6C C5C 118.15(19) . .
N1C C6C C8C 116.71(19) . .
C5C C6C C8C 125.1(2) . .
C6C C5C C4C 118.35(19) . .
C6C C5C H5C 120.8 . .
C4C C5C H5C 120.8 . .
O3B C9B O2B 124.54(19) . .
O3B C9B C10B 120.42(18) . .
O2B C9B C10B 115.03(18) . .
C6B C5B C4B 118.56(19) . .
C6B C5B H5B 120.7 . .
C4B C5B H5B 120.7 . .
N3C C4C C5C 122.70(19) . .
N3C C4C C7C 116.25(19) . .
C5C C4C C7C 121.04(19) . .
N2D C2D N3D 119.34(18) . .
N2D C2D N1D 119.12(18) . .
N3D C2D N1D 121.54(18) . .
C6B C8B H8B1 109.5 . .
C6B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C6B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C14B C13B C12B 120.32(19) . .
C14B C13B H13B 119.8 . .
C12B C13B H13B 119.8 . .
C6D C7D H7D1 109.5 . .
C6D C7D H7D2 109.5 . .
H7D1 C7D H7D2 109.5 . .
C6D C7D H7D3 109.5 . .
H7D1 C7D H7D3 109.5 . .
H7D2 C7D H7D3 109.5 . .
C11A C10A C15A 118.90(18) . .
C11A C10A C9A 119.30(18) . .
C15A C10A C9A 121.79(18) . .
C13B C14B C15B 120.01(19) . .
C13B C14B H14B 120.0 . .
C15B C14B H14B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A O6A 1.4534(15) .
S1A O4A 1.4633(15) .
S1A O5A 1.4649(15) .
S1A C12A 1.766(2) .
S1B O5B 1.4519(15) .
S1B O4B 1.4590(15) .
S1B O6B 1.4682(14) .
S1B C12B 1.762(2) .
O3B C9B 1.237(3) .
O1B C15B 1.347(2) .
O1B H1B 0.8200 .
O1A C15A 1.347(2) .
O1A H1A 0.8200 .
O2A C9A 1.282(3) .
O1W H1W 0.9719 .
O1W H2W 0.9708 .
O3A C9A 1.245(3) .
O2B C9B 1.289(3) .
N1B C6B 1.359(3) .
N1B C2B 1.362(3) .
N1B H1B1 0.8600 .
N3D C4D 1.332(3) .
N3D C2D 1.351(3) .
N3B C4B 1.334(3) .
N3B C2B 1.347(3) .
N1C C2C 1.348(3) .
N1C C6C 1.359(3) .
N1C H1C 0.8600 .
N1A C6A 1.354(3) .
N1A C2A 1.360(3) .
N1A H1A1 0.8600 .
N2C C2C 1.322(3) .
N2C H2C1 0.8600 .
N2C H2C2 0.8600 .
N3C C4C 1.334(3) .
N3C C2C 1.352(3) .
N3A C4A 1.337(3) .
N3A C2A 1.342(3) .
N2A C2A 1.327(3) .
N2A H2A1 0.8600 .
N2A H2A2 0.8600 .
N2D C2D 1.320(3) .
N2D H2D1 0.8600 .
N2D H2D2 0.8600 .
C5A C6A 1.367(3) .
C5A C4A 1.401(3) .
C5A H5A 0.9300 .
N1D C2D 1.355(3) .
N1D C6D 1.361(3) .
N1D H1D 0.8600 .
N2B C2B 1.318(3) .
N2B H2B1 0.8600 .
N2B H2B2 0.8600 .
C12B C11B 1.385(3) .
C12B C13B 1.398(3) .
C4B C5B 1.406(3) .
C4B C7B 1.494(3) .
C11B C10B 1.395(3) .
C11B H11B 0.9300 .
C10B C15B 1.410(3) .
C10B C9B 1.501(3) .
C5D C6D 1.366(3) .
C5D C4D 1.405(3) .
C5D H5D 0.9300 .
C4A C7A 1.496(3) .
C8D C4D 1.494(3) .
C8D H8D1 0.9600 .
C8D H8D2 0.9600 .
C8D H8D3 0.9600 .
C13A C14A 1.377(3) .
C13A C12A 1.402(3) .
C13A H13A 0.9300 .
C6B C5B 1.367(3) .
C6B C8B 1.492(3) .
C12A C11A 1.378(3) .
C7C C4C 1.495(3) .
C7C H7C1 0.9600 .
C7C H7C2 0.9600 .
C7C H7C3 0.9600 .
C15B C14B 1.401(3) .
C7B H7B1 0.9600 .
C7B H7B2 0.9600 .
C7B H7B3 0.9600 .
C14A C15A 1.405(3) .
C14A H14A 0.9300 .
C6D C7D 1.481(3) .
C8A C6A 1.492(3) .
C8A H8A1 0.9600 .
C8A H8A2 0.9600 .
C8A H8A3 0.9600 .
C15A C10A 1.406(3) .
C8C C6C 1.492(3) .
C8C H8C1 0.9600 .
C8C H8C2 0.9600 .
C8C H8C3 0.9600 .
C11A C10A 1.392(3) .
C11A H11A 0.9300 .
C9A C10A 1.496(3) .
C7A H7A1 0.9600 .
C7A H7A2 0.9600 .
C7A H7A3 0.9600 .
C6C C5C 1.368(3) .
C5C C4C 1.401(3) .
C5C H5C 0.9300 .
C5B H5B 0.9300 .
C8B H8B1 0.9600 .
C8B H8B2 0.9600 .
C8B H8B3 0.9600 .
C13B C14B 1.371(3) .
C13B H13B 0.9300 .
C7D H7D1 0.9600 .
C7D H7D2 0.9600 .
C7D H7D3 0.9600 .
C14B H14B 0.9300 .
