#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/49/2224935.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_2224935
loop_
_publ_author_name
'Xiong, Zhi-Qiang'
'Ai, Yun-Long'
'Wen, Hui-Liang'
_publ_section_title
;
 6-Amino-9H-purine-1,7-diium bis(4-methylbenzenesulfonate)
 monohydrate
;
_journal_coeditor_code           DN2513
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o318
_journal_paper_doi               10.1107/S1600536810000413
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C5 H7 N5 2+, 2C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C5 H7 N5 2+, 2(C7 H7 O3 S -), H2 O'
_chemical_formula_sum            'C19 H23 N5 O7 S2'
_chemical_formula_weight         497.54
_chemical_name_systematic
;
6-Amino-9H-purine-1,7-diium bis(4-methylbenzenesulfonate) monohydrate
;
_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                 90.6250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2462(11)
_cell_length_b                   6.0370(4)
_cell_length_c                   22.7390(15)
_cell_measurement_reflns_used    7679
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.51
_cell_volume                     2230.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
CAMERON (Pearce et al.,  2000)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and 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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16652
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0395
_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)+(0.0590P)²+0.6101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                3452
_reflns_number_total             4153
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2513.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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224935
_cod_database_fobs_code          2224935
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
C C1 0.58230(11) 0.6806(3) 0.70038(8) 0.0345(4) Uani d . 1 . .
C C2 0.68007(12) 0.9106(3) 0.75121(9) 0.0424(5) Uani d . 1 . .
H H2 0.7096 0.9311 0.7860 0.051 Uiso calc R 1 . .
C C3 0.64254(11) 1.0129(3) 0.66210(8) 0.0342(4) Uani d . 1 . .
C C4 0.58820(11) 0.8401(3) 0.65534(8) 0.0342(4) Uani d . 1 . .
C C5 0.58704(13) 1.0362(3) 0.57478(9) 0.0439(5) Uani d . 1 . .
H H5 0.5744 1.0860 0.5371 0.053 Uiso calc R 1 . .
C C6 0.12147(18) 0.2967(6) 0.73440(13) 0.0827(9) Uani d . 1 . .
H H6A 0.1439 0.2918 0.7736 0.124 Uiso calc R 1 . .
H H6B 0.0967 0.1566 0.7250 0.124 Uiso calc R 1 . .
H H6C 0.0806 0.4113 0.7319 0.124 Uiso calc R 1 . .
C C7 0.18958(15) 0.3450(4) 0.69138(11) 0.0578(6) Uani d . 1 . .
C C8 0.19569(15) 0.5466(4) 0.66313(11) 0.0605(6) Uani d . 1 . .
H H8 0.1573 0.6566 0.6709 0.073 Uiso calc R 1 . .
C C9 0.25782(14) 0.5885(4) 0.62340(10) 0.0523(5) Uani d . 1 . .
H H9 0.2609 0.7254 0.6048 0.063 Uiso calc R 1 . .
C C10 0.31520(12) 0.4262(3) 0.61154(9) 0.0410(5) Uani d . 1 . .
C C11 0.30975(16) 0.2236(4) 0.63958(11) 0.0577(6) Uani d . 1 . .
H H11 0.3479 0.1129 0.6318 0.069 Uiso calc R 1 . .
C C12 0.24765(16) 0.1866(4) 0.67901(12) 0.0653(7) Uani d . 1 . .
H H12 0.2449 0.0501 0.6979 0.078 Uiso calc R 1 . .
C C13 0.30034(16) 0.4904(5) 1.01182(12) 0.0714(8) Uani d . 1 . .
H H13A 0.2502 0.4442 0.9928 0.107 Uiso calc R 1 . .
H H13B 0.2984 0.6471 1.0189 0.107 Uiso calc R 1 . .
H H13C 0.3066 0.4135 1.0485 0.107 Uiso calc R 1 . .
C C14 0.37220(13) 0.4378(4) 0.97288(9) 0.0470(5) Uani d . 1 . .
C C15 0.40420(16) 0.5906(4) 0.93554(12) 0.0622(7) Uani d . 1 . .
H H15 0.3813 0.7317 0.9344 0.075 Uiso calc R 1 . .
C C16 0.46944(16) 0.5434(4) 0.89932(11) 0.0595(6) Uani d . 1 . .
H H16 0.4907 0.6524 0.8749 0.071 Uiso calc R 1 . .
C C17 0.50300(12) 0.3336(3) 0.89954(8) 0.0374(4) Uani d . 1 . .
C C18 0.47223(15) 0.1783(4) 0.93719(10) 0.0558(6) Uani d . 1 . .
H H18 0.4949 0.0369 0.9382 0.067 Uiso calc R 1 . .
C C19 0.40759(15) 0.2304(4) 0.97374(11) 0.0599(6) Uani d . 1 . .
H H19 0.3876 0.1236 0.9994 0.072 Uiso calc R 1 . .
N N1 0.53750(11) 0.5001(3) 0.69920(7) 0.0431(4) Uani d . 1 . .
H H1A 0.5384 0.4109 0.7287 0.052 Uiso d R 1 . .
H H1B 0.5072 0.4708 0.6689 0.052 Uiso d R 1 . .
N N2 0.63051(10) 0.7299(3) 0.74765(7) 0.0397(4) Uani d . 1 . .
H H2A 0.6296 0.6412 0.7772 0.048 Uiso d R 1 . .
N N3 0.68966(10) 1.0571(3) 0.71004(7) 0.0398(4) Uani d . 1 . .
N N4 0.64043(10) 1.1311(3) 0.61096(7) 0.0394(4) Uani d . 1 . .
H H4 0.6690 1.2476 0.6036 0.047 Uiso d R 1 . .
N N5 0.55420(10) 0.8603(3) 0.59990(7) 0.0416(4) Uani d . 1 . .
H H5A 0.5180 0.7738 0.5844 0.050 Uiso d R 1 . .
O O1 0.40025(13) 0.7072(3) 0.55042(8) 0.0729(5) Uani d . 1 . .
O O2 0.37421(11) 0.3460(3) 0.50891(7) 0.0669(5) Uani d . 1 . .
O O3 0.46938(10) 0.3929(4) 0.58895(7) 0.0720(5) Uani d . 1 . .
O O4 0.53719(10) 0.2035(3) 0.79461(6) 0.0519(4) Uani d . 1 . .
O O5 0.63123(10) 0.4573(3) 0.84146(6) 0.0547(4) Uani d . 1 . .
O O6 0.62452(10) 0.0766(3) 0.87476(7) 0.0567(4) Uani d . 1 . .
O O7 0.28741(10) 0.4810(2) 0.40726(7) 0.0553(4) Uani d . 1 . .
H H1W 0.2375 0.4616 0.3992 0.083 Uiso d R 1 . .
H H2W 0.2988 0.4323 0.4403 0.083 Uiso d R 1 . .
S S1 0.57997(3) 0.26166(8) 0.84914(2) 0.04219(17) Uani d . 1 . .
S S2 0.39453(3) 0.47017(9) 0.56027(2) 0.04297(17) Uani d . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 120.98(17) ?
N1 C1 C4 . . 126.53(17) ?
N2 C1 C4 . . 112.49(17) ?
N3 C2 N2 . . 125.47(18) ?
N3 C2 H2 . . 117.3 ?
N2 C2 H2 . . 117.3 ?
N3 C3 N4 . . 126.33(17) ?
N3 C3 C4 . . 126.72(17) ?
N4 C3 C4 . . 106.96(16) ?
C3 C4 N5 . . 106.63(16) ?
C3 C4 C1 . . 119.08(17) ?
N5 C4 C1 . . 134.12(18) ?
N4 C5 N5 . . 110.20(17) ?
N4 C5 H5 . . 124.9 ?
N5 C5 H5 . . 124.9 ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C12 C7 C8 . . 117.7(2) ?
C12 C7 C6 . . 120.5(2) ?
C8 C7 C6 . . 121.8(2) ?
C7 C8 C9 . . 121.4(2) ?
C7 C8 H8 . . 119.3 ?
C9 C8 H8 . . 119.3 ?
C10 C9 C8 . . 119.7(2) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 119.4(2) ?
C9 C10 S2 . . 121.40(16) ?
C11 C10 S2 . . 119.21(17) ?
C12 C11 C10 . . 119.7(2) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C7 C12 C11 . . 122.0(2) ?
C7 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
C14 C13 H13A . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C14 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 C19 . . 117.6(2) ?
C15 C14 C13 . . 121.8(2) ?
C19 C14 C13 . . 120.6(2) ?
C14 C15 C16 . . 122.3(2) ?
C14 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
C17 C16 C15 . . 119.6(2) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C18 C17 C16 . . 119.0(2) ?
C18 C17 S1 . . 120.36(16) ?
C16 C17 S1 . . 120.54(16) ?
C17 C18 C19 . . 120.4(2) ?
C17 C18 H18 . . 119.8 ?
C19 C18 H18 . . 119.8 ?
C14 C19 C18 . . 121.2(2) ?
C14 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C1 N2 C2 . . 124.11(16) ?
C1 N2 H2A . . 117.9 ?
C2 N2 H2A . . 118.0 ?
C2 N3 C3 . . 112.03(17) ?
C5 N4 C3 . . 108.31(16) ?
C5 N4 H4 . . 125.9 ?
C3 N4 H4 . . 125.8 ?
C5 N5 C4 . . 107.90(16) ?
C5 N5 H5A . . 126.1 ?
C4 N5 H5A . . 126.0 ?
H1W O7 H2W . . 110.9 ?
O6 S1 O5 . . 112.91(10) ?
O6 S1 O4 . . 112.80(10) ?
O5 S1 O4 . . 111.18(9) ?
O6 S1 C17 . . 106.48(9) ?
O5 S1 C17 . . 106.79(10) ?
O4 S1 C17 . . 106.13(9) ?
O2 S2 O3 . . 112.64(12) ?
O2 S2 O1 . . 114.04(12) ?
O3 S2 O1 . . 109.38(13) ?
O2 S2 C10 . . 107.32(10) ?
O3 S2 C10 . . 105.60(10) ?
O1 S2 C10 . . 107.35(10) ?
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
C1 N1 . 1.311(2) ?
C1 N2 . 1.356(2) ?
C1 C4 . 1.410(3) ?
C2 N3 . 1.299(3) ?
C2 N2 . 1.357(3) ?
C2 H2 . 0.9300 ?
C3 N3 . 1.352(2) ?
C3 N4 . 1.365(2) ?
C3 C4 . 1.374(3) ?
C4 N5 . 1.376(2) ?
C5 N4 . 1.320(3) ?
C5 N5 . 1.321(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.513(3) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 C12 . 1.374(4) ?
C7 C8 . 1.380(4) ?
C8 C9 . 1.385(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.381(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.383(3) ?
C10 S2 . 1.767(2) ?
C11 C12 . 1.375(3) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.507(3) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C15 . 1.361(3) ?
C14 C19 . 1.377(3) ?
C15 C16 . 1.379(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.379(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.368(3) ?
C17 S1 . 1.760(2) ?
C18 C19 . 1.382(3) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
N1 H1A . 0.8602 ?
N1 H1B . 0.8608 ?
N2 H2A . 0.8595 ?
N4 H4 . 0.8601 ?
N5 H5A . 0.8592 ?
O1 S2 . 1.4513(18) ?
O2 S2 . 1.4237(16) ?
O3 S2 . 1.4506(17) ?
O4 S1 . 1.4576(16) ?
O5 S1 . 1.4569(16) ?
O6 S1 . 1.4498(15) ?
O7 H1W . 0.8376 ?
O7 H2W . 0.8259 ?
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 O4 . 0.86 1.95 2.813(2) 178.1
N1 H1B O3 . 0.86 1.97 2.805(2) 163.3
N2 H2A O5 . 0.86 1.84 2.694(2) 177.8
N4 H4 O7 3_676 0.86 1.80 2.653(2) 169.5
N5 H5A O1 . 0.86 2.09 2.884(3) 152.4
N5 H5A O3 . 0.86 2.43 3.149(3) 141.1
O7 H1W O6 4_565 0.84 1.93 2.762(2) 175.7
O7 H2W O2 . 0.83 2.04 2.815(2) 156.00
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
N3 C3 C4 N5 . . . . -179.98(17) ?
N4 C3 C4 N5 . . . . -0.4(2) ?
N3 C3 C4 C1 . . . . -4.1(3) ?
N4 C3 C4 C1 . . . . 175.47(16) ?
N1 C1 C4 C3 . . . . -175.61(18) ?
N2 C1 C4 C3 . . . . 3.5(2) ?
N1 C1 C4 N5 . . . . -1.2(3) ?
N2 C1 C4 N5 . . . . 177.89(19) ?
C12 C7 C8 C9 . . . . 0.3(4) ?
C6 C7 C8 C9 . . . . -179.4(2) ?
C7 C8 C9 C10 . . . . 0.0(4) ?
C8 C9 C10 C11 . . . . 0.0(3) ?
C8 C9 C10 S2 . . . . 178.90(18) ?
C9 C10 C11 C12 . . . . -0.3(4) ?
S2 C10 C11 C12 . . . . -179.2(2) ?
C8 C7 C12 C11 . . . . -0.6(4) ?
C6 C7 C12 C11 . . . . 179.1(3) ?
C10 C11 C12 C7 . . . . 0.6(4) ?
C19 C14 C15 C16 . . . . 0.2(4) ?
C13 C14 C15 C16 . . . . -179.4(2) ?
C14 C15 C16 C17 . . . . 1.4(4) ?
C15 C16 C17 C18 . . . . -2.0(4) ?
C15 C16 C17 S1 . . . . 174.2(2) ?
C16 C17 C18 C19 . . . . 1.0(4) ?
S1 C17 C18 C19 . . . . -175.2(2) ?
C15 C14 C19 C18 . . . . -1.2(4) ?
C13 C14 C19 C18 . . . . 178.4(2) ?
C17 C18 C19 C14 . . . . 0.6(4) ?
N1 C1 N2 C2 . . . . 178.16(18) ?
C4 C1 N2 C2 . . . . -1.0(3) ?
N3 C2 N2 C1 . . . . -1.6(3) ?
N2 C2 N3 C3 . . . . 1.3(3) ?
N4 C3 N3 C2 . . . . -177.93(18) ?
C4 C3 N3 C2 . . . . 1.6(3) ?
N5 C5 N4 C3 . . . . -0.2(2) ?
N3 C3 N4 C5 . . . . 179.97(18) ?
C4 C3 N4 C5 . . . . 0.4(2) ?
N4 C5 N5 C4 . . . . 0.0(2) ?
C3 C4 N5 C5 . . . . 0.3(2) ?
C1 C4 N5 C5 . . . . -174.7(2) ?
C18 C17 S1 O6 . . . . -26.8(2) ?
C16 C17 S1 O6 . . . . 157.08(19) ?
C18 C17 S1 O5 . . . . -147.66(19) ?
C16 C17 S1 O5 . . . . 36.2(2) ?
C18 C17 S1 O4 . . . . 93.6(2) ?
C16 C17 S1 O4 . . . . -82.5(2) ?
C9 C10 S2 O2 . . . . -106.24(19) ?
C11 C10 S2 O2 . . . . 72.7(2) ?
C9 C10 S2 O3 . . . . 133.38(19) ?
C11 C10 S2 O3 . . . . -47.7(2) ?
C9 C10 S2 O1 . . . . 16.7(2) ?
C11 C10 S2 O1 . . . . -164.35(19) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655994
