#------------------------------------------------------------------------------
#$Date: 2018-06-28 18:58:57 +0300 (Thu, 28 Jun 2018) $
#$Revision: 208719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/96/1549628.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_1549628
loop_
_publ_author_name
'Nazarenko, Alexander Y.'
_publ_section_title
;
 Sodium rubidium disaccharinate tetrahydrate
;
_journal_coeditor_code           BH4037
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180867
_journal_paper_doi               10.1107/S2414314618008672
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'Na +, Rb +, 2C7 H4 N1 O3 S1 -, 4H2 O1'
_chemical_formula_moiety         'Na +, Rb +, 2(C7 H4 N1 O3 S1 -), 4(H2 O1)'
_chemical_formula_sum            'C14 H16 N2 Na O10 Rb S2'
_chemical_formula_weight         544.87
_chemical_name_common            'Sodium rubidium disaccharinate dihydrate'
_chemical_name_systematic
;
Sodium rubidium bis(3-oxo-3H-1,2-benzothiazol-2-ide 1,1-dioxide)
tetrahydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2754(9)
_cell_length_b                   6.5831(4)
_cell_length_c                   21.5365(13)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      3.01
_cell_volume                     2023.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
APEX2 (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31423
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.854
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.3620
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+1.4364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                2288
_reflns_number_total             2724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bh4037sup1.cif
_cod_data_source_block           I
_cod_database_code               1549628
_shelx_estimated_absorpt_t_min   0.195
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_occupancy
Rb Rb1 0.88342(2) 0.250000 0.53575(2) 0.02062(8) Uani d 1
S S1 0.87768(4) 0.750000 0.41360(3) 0.01658(14) Uani d 1
O O3 0.91761(9) 0.5667(2) 0.43872(6) 0.0250(3) Uani d 1
O O4 0.63582(12) 0.750000 0.35725(9) 0.0205(4) Uani d 1
N N1 0.76426(15) 0.750000 0.42033(10) 0.0190(5) Uani d 1
C C1 0.72184(18) 0.750000 0.36403(12) 0.0156(5) Uani d 1
C C2 0.78955(18) 0.750000 0.31096(12) 0.0154(5) Uani d 1
C C3 0.76969(19) 0.750000 0.24776(12) 0.0193(5) Uani d 1
H H3 0.706937 0.750000 0.233074 0.023 Uiso calc 1
C C4 0.8449(2) 0.750000 0.20690(13) 0.0235(6) Uani d 1
H H4 0.833394 0.750000 0.163452 0.028 Uiso calc 1
C C5 0.9367(2) 0.750000 0.22833(13) 0.0266(6) Uani d 1
H H5 0.986743 0.750000 0.199277 0.032 Uiso calc 1
C C6 0.95660(19) 0.750000 0.29150(13) 0.0224(6) Uani d 1
H H6 1.019247 0.750000 0.306375 0.027 Uiso calc 1
C C7 0.88137(18) 0.750000 0.33154(12) 0.0169(5) Uani d 1
S S2 0.82267(5) -0.250000 0.65317(3) 0.02080(15) Uani d 1
O O5 0.56611(13) -0.250000 0.66279(9) 0.0219(4) Uani d 1
O O6 0.87003(10) -0.0638(3) 0.63672(7) 0.0330(4) Uani d 1
N N2 0.71624(16) -0.250000 0.62557(10) 0.0203(5) Uani d 1
C C8 0.65226(19) -0.250000 0.67156(12) 0.0166(5) Uani d 1
C C9 0.69418(18) -0.250000 0.73533(11) 0.0157(5) Uani d 1
C C10 0.6489(2) -0.250000 0.79189(12) 0.0189(5) Uani d 1
H H10 0.582487 -0.250000 0.794381 0.023 Uiso calc 1
C C11 0.7040(2) -0.250000 0.84519(12) 0.0237(6) Uani d 1
H H11 0.674624 -0.250000 0.884767 0.028 Uiso calc 1
C C12 0.8011(2) -0.250000 0.84165(13) 0.0252(6) Uani d 1
H H12 0.836769 -0.250000 0.878906 0.030 Uiso calc 1
C C13 0.8475(2) -0.250000 0.78489(13) 0.0224(6) Uani d 1
H H13 0.913937 -0.250000 0.782258 0.027 Uiso calc 1
C C14 0.79153(18) -0.250000 0.73245(12) 0.0177(5) Uani d 1
Na Na1 0.56939(7) 0.250000 0.50765(5) 0.0186(2) Uani d 1
O O1 0.48492(10) 0.4992(2) 0.57256(6) 0.0215(3) Uani d 1
O O2 0.69978(10) 0.4792(2) 0.51854(7) 0.0241(3) Uani d 1
H H1A 0.5133(17) 0.561(4) 0.5976(11) 0.033(7) Uiso d 1
H H1B 0.4428(17) 0.437(4) 0.5921(11) 0.032(7) Uiso d 1
H H2A 0.7002(18) 0.553(4) 0.5485(12) 0.037(7) Uiso d 1
H H2B 0.7148(19) 0.558(5) 0.4902(12) 0.046(8) Uiso 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'
Na Na 0.0362 0.0249 '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'
Rb Rb -0.9393 2.9676 '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
O3 Rb1 S1 7_565 5_766 93.29(3)
O3 Rb1 S1 5_766 5_766 23.58(3)
O3 Rb1 S1 . 5_766 93.29(3)
O3 Rb1 S1 3_746 5_766 23.58(3)
O3 Rb1 O3 . 3_746 104.06(3)
O3 Rb1 O3 . 5_766 72.93(4)
O3 Rb1 O3 7_565 3_746 72.93(4)
O3 Rb1 O3 5_766 3_746 45.28(5)
O3 Rb1 O3 7_565 5_766 104.06(3)
O3 Rb1 O3 7_565 . 88.35(5)
O3 Rb1 O6 7_565 . 92.10(4)
O3 Rb1 O6 . . 174.09(4)
O3 Rb1 O6 7_565 7_565 174.09(4)
O3 Rb1 O6 . 7_565 92.10(4)
O3 Rb1 O2 . 7_565 113.60(4)
O3 Rb1 O2 7_565 7_565 73.16(4)
O3 Rb1 O2 . . 73.16(4)
O3 Rb1 O2 7_565 . 113.60(4)
O6 Rb1 S1 7_565 5_766 80.80(3)
O6 Rb1 S1 . 5_766 80.80(3)
O6 Rb1 O3 7_565 3_746 101.26(4)
O6 Rb1 O3 . 5_766 101.26(4)
O6 Rb1 O3 . 3_746 70.50(4)
O6 Rb1 O3 7_565 5_766 70.50(4)
O6 Rb1 O6 7_565 . 86.85(6)
O6 Rb1 O2 7_565 7_565 111.94(4)
O6 Rb1 O2 . . 111.94(4)
O6 Rb1 O2 7_565 . 72.12(4)
O6 Rb1 O2 . 7_565 72.12(4)
O2 Rb1 S1 7_565 5_766 148.92(3)
O2 Rb1 S1 . 5_766 148.92(3)
O2 Rb1 O3 7_565 3_746 127.61(4)
O2 Rb1 O3 . 3_746 172.50(4)
O2 Rb1 O3 . 5_766 127.61(4)
O2 Rb1 O3 7_565 5_766 172.50(4)
O2 Rb1 O2 7_565 . 59.35(5)
O3 S1 Rb1 7_575 5_766 60.56(6)
O3 S1 Rb1 . 5_766 60.56(6)
O3 S1 O3 . 7_575 113.84(12)
O3 S1 N1 7_575 . 111.15(7)
O3 S1 N1 . . 111.15(7)
O3 S1 C7 . . 111.33(7)
O3 S1 C7 7_575 . 111.33(7)
N1 S1 Rb1 . 5_766 157.14(8)
N1 S1 C7 . . 96.83(11)
C7 S1 Rb1 . 5_766 106.03(9)
Rb1 O3 Rb1 . 5_766 107.07(4)
S1 O3 Rb1 . 5_766 95.86(7)
S1 O3 Rb1 . . 141.42(8)
C1 N1 S1 . . 111.42(17)
O4 C1 N1 . . 123.3(2)
O4 C1 C2 . . 123.4(2)
N1 C1 C2 . . 113.2(2)
C3 C2 C1 . . 128.0(2)
C7 C2 C1 . . 111.5(2)
C7 C2 C3 . . 120.5(2)
C2 C3 H3 . . 121.2
C4 C3 C2 . . 117.6(3)
C4 C3 H3 . . 121.2
C3 C4 H4 . . 119.4
C3 C4 C5 . . 121.3(3)
C5 C4 H4 . . 119.4
C4 C5 H5 . . 119.4
C4 C5 C6 . . 121.2(3)
C6 C5 H5 . . 119.4
C5 C6 H6 . . 121.5
C7 C6 C5 . . 117.0(3)
C7 C6 H6 . . 121.5
C2 C7 S1 . . 106.98(18)
C6 C7 S1 . . 130.5(2)
C6 C7 C2 . . 122.5(2)
O6 S2 O6 . 7 116.16(13)
O6 S2 N2 . . 110.28(7)
O6 S2 N2 7 . 110.28(7)
O6 S2 C14 . . 110.83(8)
O6 S2 C14 7 . 110.83(8)
N2 S2 C14 . . 96.77(12)
S2 O6 Rb1 . . 142.26(9)
C8 N2 S2 . . 111.31(17)
O5 C8 N2 . . 124.0(2)
O5 C8 C9 . . 122.3(2)
N2 C8 C9 . . 113.8(2)
C10 C9 C8 . . 128.5(2)
C10 C9 C14 . . 120.5(2)
C14 C9 C8 . . 111.0(2)
C9 C10 H10 . . 121.2
C9 C10 C11 . . 117.6(3)
C11 C10 H10 . . 121.2
C10 C11 H11 . . 119.4
C12 C11 C10 . . 121.3(3)
C12 C11 H11 . . 119.4
C11 C12 H12 . . 119.2
C11 C12 C13 . . 121.6(3)
C13 C12 H12 . . 119.2
C12 C13 H13 . . 121.9
C14 C13 C12 . . 116.3(3)
C14 C13 H13 . . 121.9
C9 C14 S2 . . 107.16(19)
C13 C14 S2 . . 130.1(2)
C13 C14 C9 . . 122.7(3)
O1 Na1 O1 3_646 5_666 82.18(7)
O1 Na1 O1 7_565 5_666 132.46(5)
O1 Na1 O1 . 5_666 78.58(5)
O1 Na1 O1 . 7_565 83.25(8)
O1 Na1 O1 7_565 3_646 78.58(5)
O1 Na1 O1 . 3_646 132.46(5)
O2 Na1 O1 7_565 . 137.62(7)
O2 Na1 O1 . 5_666 83.90(5)
O2 Na1 O1 . 7_565 137.62(7)
O2 Na1 O1 7_565 7_565 84.61(5)
O2 Na1 O1 . . 84.61(5)
O2 Na1 O1 . 3_646 135.84(7)
O2 Na1 O1 7_565 3_646 83.90(5)
O2 Na1 O1 7_565 5_666 135.84(7)
O2 Na1 O2 . 7_565 77.61(8)
Na1 O1 Na1 . 5_666 101.42(5)
Na1 O1 H1A 5_666 . 106.7(18)
Na1 O1 H1A . . 118.8(18)
Na1 O1 H1B . . 107.9(17)
Na1 O1 H1B 5_666 . 116.4(16)
H1A O1 H1B . . 106(2)
Rb1 O2 H2A . . 101.2(18)
Rb1 O2 H2B . . 100.2(19)
Na1 O2 Rb1 . . 111.51(5)
Na1 O2 H2A . . 117.3(18)
Na1 O2 H2B . . 121.4(19)
H2A O2 H2B . . 102(3)
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
Rb1 S1 5_766 3.5807(7) ?
Rb1 O3 7_565 2.9921(14) y
Rb1 O3 . 2.9921(14) y
Rb1 O3 5_766 3.1346(14) y
Rb1 O3 3_746 3.1346(14) y
Rb1 O6 . 3.0056(15) y
Rb1 O6 7_565 3.0056(15) y
Rb1 O2 . 3.0473(15) y
Rb1 O2 7_565 3.0473(15) y
S1 O3 7_575 1.4399(14) ?
S1 O3 . 1.4399(14) ?
S1 N1 . 1.626(2) ?
S1 C7 . 1.768(3) ?
O4 C1 . 1.237(3) ?
N1 C1 . 1.355(3) ?
C1 C2 . 1.497(3) ?
C2 C3 . 1.390(4) ?
C2 C7 . 1.384(4) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.388(4) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.389(4) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.390(4) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.377(4) ?
S2 O6 . 1.4438(15) ?
S2 O6 7 1.4438(15) ?
S2 N2 . 1.632(2) ?
S2 C14 . 1.764(3) ?
O5 C8 . 1.244(3) ?
N2 C8 . 1.347(3) ?
C8 C9 . 1.498(3) ?
C9 C10 . 1.379(4) ?
C9 C14 . 1.391(4) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.392(4) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.389(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.390(4) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.384(4) ?
Na1 O1 5_666 2.5123(16) y
Na1 O1 . 2.4696(16) y
Na1 O1 7_565 2.4696(16) y
Na1 O1 3_646 2.5123(16) y
Na1 O2 . 2.4074(17) y
Na1 O2 7_565 2.4074(16) y
O1 H1A . 0.79(3) ?
O1 H1B . 0.84(3) ?
O2 H2A . 0.81(3) ?
O2 H2B . 0.83(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
_geom_hbond_publ_flag
O1 H1A O5 1_565 0.79(3) 2.02(3) 2.801(2) 170(2) y
O1 H1B O4 3_646 0.84(3) 1.99(3) 2.819(2) 168(2) y
O2 H2A N2 1_565 0.81(3) 2.12(3) 2.924(2) 174(2) y
O2 H2B N1 . 0.83(3) 2.09(3) 2.915(2) 175(3) y
C5 H5 O4 4_565 0.95 2.45 3.388(3) 169 y
C13 H13 O5 4_546 0.95 2.47 3.318(3) 148 y
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_4
_geom_torsion
Rb1 S1 O3 Rb1 5_766 . 127.00(13)
Rb1 S1 N1 C1 5_766 . 180.000000
Rb1 S1 C7 C2 5_766 . 180.000000
Rb1 S1 C7 C6 5_766 . 0.000000
S1 N1 C1 O4 . . 180.000000
S1 N1 C1 C2 . . 0.000000
O3 S1 O3 Rb1 7_575 . 97.06(14)
O3 S1 O3 Rb1 7_575 5_766 -29.94(12)
O3 S1 N1 C1 . . -116.05(7)
O3 S1 N1 C1 7_575 . 116.05(7)
O3 S1 C7 C2 7_575 . -115.91(7)
O3 S1 C7 C2 . . 115.91(7)
O3 S1 C7 C6 7_575 . 64.09(7)
O3 S1 C7 C6 . . -64.09(7)
O4 C1 C2 C3 . . 0.000000
O4 C1 C2 C7 . . 180.000000
N1 S1 O3 Rb1 . . -29.37(15)
N1 S1 O3 Rb1 . 5_766 -156.38(8)
N1 S1 C7 C2 . . 0.000000
N1 S1 C7 C6 . . 180.000000
N1 C1 C2 C3 . . 180.000000
N1 C1 C2 C7 . . 0.000000
C1 C2 C3 C4 . . 180.000000
C1 C2 C7 S1 . . 0.000000
C1 C2 C7 C6 . . 180.000000
C2 C3 C4 C5 . . 0.000000
C3 C2 C7 S1 . . 180.000000
C3 C2 C7 C6 . . 0.000000
C3 C4 C5 C6 . . 0.000000
C4 C5 C6 C7 . . 0.000000
C5 C6 C7 S1 . . 180.000000
C5 C6 C7 C2 . . 0.000000
C7 S1 O3 Rb1 . . -136.11(13)
C7 S1 O3 Rb1 . 5_766 96.89(9)
C7 S1 N1 C1 . . 0.000000
C7 C2 C3 C4 . . 0.000000
S2 N2 C8 O5 . . 180.0000(10)
S2 N2 C8 C9 . . 0.0000(10)
O5 C8 C9 C10 . . 0.0000(10)
O5 C8 C9 C14 . . 180.0000(10)
O6 S2 O6 Rb1 7 . 92.86(16)
O6 S2 N2 C8 7 . 115.19(8)
O6 S2 N2 C8 . . -115.19(8)
O6 S2 C14 C9 7 . -114.75(8)
O6 S2 C14 C9 . . 114.75(8)
O6 S2 C14 C13 7 . 65.25(8)
O6 S2 C14 C13 . . -65.25(8)
N2 S2 O6 Rb1 . . -33.53(17)
N2 S2 C14 C9 . . 0.0000(10)
N2 S2 C14 C13 . . 180.0000(10)
N2 C8 C9 C10 . . 180.0000(10)
N2 C8 C9 C14 . . 0.0000(10)
C8 C9 C10 C11 . . 180.0000(10)
C8 C9 C14 S2 . . 0.0000(10)
C8 C9 C14 C13 . . 180.0000(10)
C9 C10 C11 C12 . . 0.0000(10)
C10 C9 C14 S2 . . 180.0000(10)
C10 C9 C14 C13 . . 0.0000(10)
C10 C11 C12 C13 . . 0.0000(10)
C11 C12 C13 C14 . . 0.0000(10)
C12 C13 C14 S2 . . 180.0000(10)
C12 C13 C14 C9 . . 0.0000(10)
C14 S2 O6 Rb1 . . -139.50(14)
C14 S2 N2 C8 . . 0.0000(10)
C14 C9 C10 C11 . . 0.0000(10)

_cod_database_fobs_code 1549628
