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#$Date: 2025-08-22 17:52:37 +0200 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/22/85/7228507.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_7228507
loop_
_publ_author_name
'Karothu, Durga Prasad'
'Jahovic, Ilma'
'Jovanovski , Gligor'
'Kaitner, Branko'
'Naumov, Pance'
_publ_section_title
;
 Ionic Cocrystals of Molecular Saccharin
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00627F
_journal_year                    2017
_chemical_formula_sum            'C14 H11 N2 O7 Rb S2'
_chemical_formula_weight         468.84
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-24 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.113(16)
_cell_length_b                   6.541(8)
_cell_length_c                   19.17(2)
_cell_measurement_reflns_used    15042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.9
_cell_volume                     1644(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15042
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    3.309
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.530
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+16.1490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1496
_reflns_number_total             1761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00627f1.cif
_cod_data_source_block           C7H4NO3S_Rb_C7H5NO3S_H2O
_cod_database_code               7228507
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.557
_shelx_estimated_absorpt_t_min   0.437
_shelx_shelxl_version_number     2014/7
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Rb1 Rb 0.72569(7) 0.7500 0.52529(4) 0.0145(2) Uani 1 2 d S T P
S1 S 0.37364(16) 0.7500 0.34999(10) 0.0083(4) Uani 1 2 d S T P
S2 S 0.23458(17) 0.7500 0.57367(11) 0.0123(4) Uani 1 2 d S T P
O1 O 0.3183(3) 0.5638(6) 0.3604(2) 0.0129(9) Uani 1 1 d . . .
O3 O 0.6548(5) 0.7500 0.3800(3) 0.0143(13) Uani 1 2 d S T P
O2 O 0.1751(3) 0.5652(7) 0.5652(2) 0.0177(10) Uani 1 1 d . . .
O4 O 0.5066(5) 0.7500 0.5339(3) 0.0178(14) Uani 1 2 d S T P
N1 N 0.4816(5) 0.7500 0.3943(3) 0.0074(14) Uani 1 2 d S T P
h1c H 0.4828 0.7500 0.4402 0.009 Uiso 1 2 calc R U P
N2 N 0.3326(5) 0.7500 0.5230(4) 0.0159(16) Uani 1 2 d S T P
C2 C 0.5422(6) 0.7500 0.2803(4) 0.0106(17) Uani 1 2 d S T P
C1 C 0.5680(6) 0.7500 0.3558(5) 0.0109(18) Uani 1 2 d S T P
C8 C 0.4187(6) 0.7500 0.5603(4) 0.0107(17) Uani 1 2 d S T P
C9 C 0.4039(6) 0.7500 0.6380(4) 0.0100(17) Uani 1 2 d S T P
C10 C 0.3011(7) 0.7500 0.6542(4) 0.0114(18) Uani 1 2 d S T P
C3 C 0.4377(7) 0.7500 0.2687(4) 0.0124(18) Uani 1 2 d S T P
C14 C 0.4775(7) 0.7500 0.6906(4) 0.0109(18) Uani 1 2 d S T P
H00G H 0.5483 0.7500 0.6801 0.013 Uiso 1 2 calc R U P
C13 C 0.4427(7) 0.7500 0.7592(5) 0.015(2) Uani 1 2 d S T P
H00H H 0.4908 0.7500 0.7962 0.018 Uiso 1 2 calc R U P
C7 C 0.6089(7) 0.7500 0.2252(5) 0.0160(19) Uani 1 2 d S T P
H00I H 0.6805 0.7500 0.2325 0.019 Uiso 1 2 calc R U P
C5 C 0.4646(7) 0.7500 0.1467(5) 0.0166(19) Uani 1 2 d S T P
H00J H 0.4397 0.7500 0.1002 0.020 Uiso 1 2 calc R U P
C11 C 0.2672(8) 0.7500 0.7223(5) 0.022(2) Uani 1 2 d S T P
H00K H 0.1964 0.7500 0.7329 0.026 Uiso 1 2 calc R U P
C4 C 0.3956(7) 0.7500 0.2020(4) 0.0154(19) Uani 1 2 d S T P
H00L H 0.3240 0.7500 0.1946 0.018 Uiso 1 2 calc R U P
C12 C 0.3399(8) 0.7500 0.7747(5) 0.026(2) Uani 1 2 d S T P
H00M H 0.3186 0.7500 0.8221 0.031 Uiso 1 2 calc R U P
C6 C 0.5682(7) 0.7500 0.1582(5) 0.025(2) Uani 1 2 d S T P
H00N H 0.6132 0.7500 0.1194 0.030 Uiso 1 2 calc R U P
O5 O 0.9484(7) 0.8479(15) 0.5371(5) 0.028(2) Uani 0.5 1 d D . P
H00O H 1.015(8) 0.92(3) 0.537(9) 0.25(11) Uiso 1 1 d D . .
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'
Rb Rb -0.9393 2.9676 '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
S2 Rb1 S2 117.95(10) 5_666 5_676
O1 Rb1 S2 163.20(8) 5_666 5_676
O1 Rb1 S2 163.20(8) 3_656 5_666
O1 Rb1 S2 78.85(12) 5_666 5_666
O1 Rb1 S2 78.85(12) 3_656 5_676
O1 Rb1 O1 84.35(18) 3_656 5_666
O1 Rb1 N2 61.22(16) 5_666 5_666
O1 Rb1 N2 61.22(16) 3_656 5_676
O1 Rb1 N2 141.18(14) 5_666 5_676
O1 Rb1 N2 141.18(15) 3_656 5_666
O3 Rb1 S2 64.65(6) . 5_676
O3 Rb1 S2 64.65(6) . 5_666
O3 Rb1 O1 128.32(11) . 3_656
O3 Rb1 O1 128.32(11) . 5_666
O3 Rb1 O2 65.66(12) . 5_666
O3 Rb1 O2 65.66(12) . 3_656
O3 Rb1 N2 71.26(12) . 5_676
O3 Rb1 N2 71.26(12) . 5_666
O3 Rb1 O5 112.3(2) . 7_575
O3 Rb1 O5 112.3(2) . .
O2 Rb1 S2 20.27(9) 5_666 5_666
O2 Rb1 S2 20.27(9) 3_656 5_676
O2 Rb1 S2 104.07(12) 5_666 5_676
O2 Rb1 S2 104.07(12) 3_656 5_666
O2 Rb1 O1 163.77(12) 3_656 5_666
O2 Rb1 O1 91.99(14) 3_656 3_656
O2 Rb1 O1 91.99(14) 5_666 5_666
O2 Rb1 O1 163.77(12) 5_666 3_656
O2 Rb1 O2 87.13(19) 5_666 3_656
O2 Rb1 N2 45.14(15) 3_656 5_676
O2 Rb1 N2 126.06(16) 3_656 5_666
O2 Rb1 N2 45.14(15) 5_666 5_666
O2 Rb1 N2 126.06(16) 5_666 5_676
O2 Rb1 O5 58.2(2) 5_666 7_575
O2 Rb1 O5 58.2(2) 3_656 .
O2 Rb1 O5 76.6(2) 5_666 .
O2 Rb1 O5 76.6(2) 3_656 7_575
O4 Rb1 S2 99.48(7) . 5_666
O4 Rb1 S2 99.48(7) . 5_676
O4 Rb1 O1 76.74(11) . 5_666
O4 Rb1 O1 76.74(11) . 3_656
O4 Rb1 O3 74.82(17) . .
O4 Rb1 O2 117.85(11) . 3_656
O4 Rb1 O2 117.85(11) . 5_666
O4 Rb1 N2 78.23(12) . 5_676
O4 Rb1 N2 78.23(12) . 5_666
O4 Rb1 O5 165.5(2) . 7_575
O4 Rb1 O5 165.5(2) . .
N2 Rb1 S2 24.98(12) 5_676 5_676
N2 Rb1 S2 134.63(14) 5_666 5_676
N2 Rb1 S2 24.98(12) 5_666 5_666
N2 Rb1 S2 134.63(14) 5_676 5_666
N2 Rb1 N2 139.7(2) 5_666 5_676
O5 Rb1 S2 73.8(2) . 5_676
O5 Rb1 S2 73.8(2) 7_575 5_666
O5 Rb1 S2 95.03(19) 7_575 5_676
O5 Rb1 S2 95.03(19) . 5_666
O5 Rb1 O1 89.2(2) . 3_656
O5 Rb1 O1 105.8(2) . 5_666
O5 Rb1 O1 89.2(2) 7_575 5_666
O5 Rb1 O1 105.8(2) 7_575 3_656
O5 Rb1 N2 91.9(2) 7_575 5_666
O5 Rb1 N2 115.8(2) . 5_666
O5 Rb1 N2 115.8(2) 7_575 5_676
O5 Rb1 N2 91.9(2) . 5_676
O5 Rb1 O5 24.7(4) 7_575 .
O1 S1 O1 116.6(4) . 7_575
O1 S1 N1 111.3(2) . .
O1 S1 N1 111.3(2) 7_575 .
O1 S1 C3 111.3(2) . .
O1 S1 C3 111.3(2) 7_575 .
N1 S1 C3 92.6(4) . .
Rb1 S2 Rb1 117.95(10) 5_666 5_676
O2 S2 Rb1 137.2(2) 7_575 5_666
O2 S2 Rb1 137.2(2) . 5_676
O2 S2 Rb1 45.74(19) . 5_666
O2 S2 Rb1 45.74(19) 7_575 5_676
O2 S2 O2 113.2(4) 7_575 .
O2 S2 N2 111.2(2) 7_575 .
O2 S2 N2 111.2(2) . .
O2 S2 C10 111.3(2) . .
O2 S2 C10 111.3(2) 7_575 .
N2 S2 Rb1 65.88(11) . 5_666
N2 S2 Rb1 65.88(10) . 5_676
N2 S2 C10 97.6(4) . .
C10 S2 Rb1 111.44(13) . 5_666
C10 S2 Rb1 111.44(13) . 5_676
S1 O1 Rb1 140.1(2) . 5_666
C1 O3 Rb1 130.6(6) . .
S2 O2 Rb1 114.0(2) . 5_666
C8 O4 Rb1 159.6(5) . .
S1 N1 h1c 122.0 . .
C1 N1 S1 116.1(6) . .
C1 N1 h1c 122.0 . .
Rb1 N2 Rb1 139.7(2) 5_666 5_676
S2 N2 Rb1 89.14(15) . 5_666
S2 N2 Rb1 89.14(15) . 5_676
C8 N2 Rb1 109.12(13) . 5_676
C8 N2 Rb1 109.12(13) . 5_666
C8 N2 S2 110.5(6) . .
C3 C2 C1 112.4(8) . .
C7 C2 C1 127.3(8) . .
C7 C2 C3 120.4(8) . .
O3 C1 N1 124.9(8) . .
O3 C1 C2 125.3(8) . .
N1 C1 C2 109.8(7) . .
O4 C8 N2 124.0(8) . .
O4 C8 C9 121.1(8) . .
N2 C8 C9 114.9(7) . .
C10 C9 C8 110.4(7) . .
C10 C9 C14 120.8(8) . .
C14 C9 C8 128.8(8) . .
C9 C10 S2 106.5(6) . .
C11 C10 S2 131.7(7) . .
C11 C10 C9 121.8(8) . .
C2 C3 S1 109.1(6) . .
C2 C3 C4 122.5(8) . .
C4 C3 S1 128.4(7) . .
C9 C14 H00G 121.5 . .
C13 C14 C9 117.1(8) . .
C13 C14 H00G 121.5 . .
C14 C13 H00H 119.2 . .
C12 C13 C14 121.6(9) . .
C12 C13 H00H 119.2 . .
C2 C7 H00I 121.1 . .
C2 C7 C6 117.9(8) . .
C6 C7 H00I 121.1 . .
C4 C5 H00J 119.4 . .
C6 C5 H00J 119.4 . .
C6 C5 C4 121.3(8) . .
C10 C11 H00K 121.1 . .
C10 C11 C12 117.7(9) . .
C12 C11 H00K 121.1 . .
C3 C4 C5 116.2(8) . .
C3 C4 H00L 121.9 . .
C5 C4 H00L 121.9 . .
C13 C12 C11 121.1(9) . .
C13 C12 H00M 119.5 . .
C11 C12 H00M 119.5 . .
C7 C6 H00N 119.1 . .
C5 C6 C7 121.8(9) . .
C5 C6 H00N 119.1 . .
Rb1 O5 H00O 162(10) . .
O5 O5 Rb1 77.7(2) 7_575 .
O5 O5 H00O 120(10) 7_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 S2 3.816(4) 5_676
Rb1 S2 3.816(4) 5_666
Rb1 O1 3.057(5) 5_666
Rb1 O1 3.057(5) 3_656
Rb1 O3 2.937(7) .
Rb1 O2 2.991(5) 5_666
Rb1 O2 2.991(5) 3_656
Rb1 O4 2.878(7) .
Rb1 N2 3.484(4) 5_676
Rb1 N2 3.484(4) 5_666
Rb1 O5 2.998(10) 7_575
Rb1 O5 2.998(10) .
S1 O1 1.432(4) 7_575
S1 O1 1.432(4) .
S1 N1 1.650(7) .
S1 C3 1.770(9) .
S2 Rb1 3.816(4) 5_666
S2 Rb1 3.816(4) 5_676
S2 O2 1.447(5) 7_575
S2 O2 1.447(5) .
S2 N2 1.612(7) .
S2 C10 1.773(9) .
O1 Rb1 3.057(5) 5_666
O3 C1 1.228(10) .
O2 Rb1 2.991(5) 5_666
O4 C8 1.259(10) .
N1 h1c 0.8800 .
N1 C1 1.352(11) .
N2 Rb1 3.484(4) 5_676
N2 Rb1 3.484(4) 5_666
N2 C8 1.336(11) .
C2 C1 1.487(12) .
C2 C3 1.389(12) .
C2 C7 1.371(12) .
C8 C9 1.504(11) .
C9 C10 1.383(12) .
C9 C14 1.396(12) .
C10 C11 1.379(12) .
C3 C4 1.392(12) .
C14 H00G 0.9500 .
C14 C13 1.391(12) .
C13 H00H 0.9500 .
C13 C12 1.381(13) .
C7 H00I 0.9500 .
C7 C6 1.389(13) .
C5 H00J 0.9500 .
C5 C4 1.393(12) .
C5 C6 1.376(13) .
C11 H00K 0.9500 .
C11 C12 1.384(14) .
C4 H00L 0.9500 .
C12 H00M 0.9500 .
C6 H00N 0.9500 .
O5 O5 1.28(2) 7_575
O5 H00O 1.00(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Rb1 S2 O2 Rb1 84.9(3) 5_676 5_666
Rb1 S2 N2 Rb1 -139.7(2) 5_676 5_666
Rb1 S2 N2 Rb1 139.7(2) 5_666 5_676
Rb1 S2 N2 C8 -110.13(11) 5_666 .
Rb1 S2 N2 C8 110.13(11) 5_676 .
Rb1 S2 C10 C9 67.02(12) 5_666 .
Rb1 S2 C10 C9 -67.02(12) 5_676 .
Rb1 S2 C10 C11 -112.98(12) 5_666 .
Rb1 S2 C10 C11 112.98(12) 5_676 .
Rb1 O3 C1 N1 0.000(2) . .
Rb1 O3 C1 C2 180.000(1) . .
Rb1 O4 C8 N2 180.000(3) . .
Rb1 O4 C8 C9 0.000(4) . .
Rb1 N2 C8 O4 -83.5(3) 5_676 .
Rb1 N2 C8 O4 83.5(3) 5_666 .
Rb1 N2 C8 C9 96.5(3) 5_676 .
Rb1 N2 C8 C9 -96.5(3) 5_666 .
S1 N1 C1 O3 180.000(1) . .
S1 N1 C1 C2 0.000(1) . .
S1 C3 C4 C5 180.000(1) . .
S2 N2 C8 O4 180.000(1) . .
S2 N2 C8 C9 0.000(2) . .
S2 C10 C11 C12 180.000(3) . .
O1 S1 O1 Rb1 -93.3(4) 7_575 5_666
O1 S1 N1 C1 114.1(2) . .
O1 S1 N1 C1 -114.1(2) 7_575 .
O1 S1 C3 C2 114.1(2) 7_575 .
O1 S1 C3 C2 -114.1(2) . .
O1 S1 C3 C4 -65.9(2) 7_575 .
O1 S1 C3 C4 65.9(2) . .
O2 S2 O2 Rb1 134.1(2) 7_575 5_666
O2 S2 N2 Rb1 -133.5(2) 7_575 5_666
O2 S2 N2 Rb1 133.5(2) . 5_676
O2 S2 N2 Rb1 6.3(3) 7_575 5_676
O2 S2 N2 Rb1 -6.3(3) . 5_666
O2 S2 N2 C8 -116.4(2) . .
O2 S2 N2 C8 116.4(2) 7_575 .
O2 S2 C10 C9 116.3(2) . .
O2 S2 C10 C9 -116.3(2) 7_575 .
O2 S2 C10 C11 63.7(2) 7_575 .
O2 S2 C10 C11 -63.7(2) . .
O4 C8 C9 C10 180.000(2) . .
O4 C8 C9 C14 0.000(3) . .
N1 S1 O1 Rb1 35.8(5) . 5_666
N1 S1 C3 C2 0.000(1) . .
N1 S1 C3 C4 180.000(1) . .
N2 S2 O2 Rb1 8.0(4) . 5_666
N2 S2 C10 C9 0.000(1) . .
N2 S2 C10 C11 180.000(3) . .
N2 C8 C9 C10 0.000(2) . .
N2 C8 C9 C14 180.000(2) . .
C2 C3 C4 C5 0.000(1) . .
C2 C7 C6 C5 0.000(1) . .
C1 C2 C3 S1 0.000(1) . .
C1 C2 C3 C4 180.000(1) . .
C1 C2 C7 C6 180.000(1) . .
C8 C9 C10 S2 0.000(2) . .
C8 C9 C10 C11 180.000(3) . .
C8 C9 C14 C13 180.000(2) . .
C9 C10 C11 C12 0.000(4) . .
C9 C14 C13 C12 0.000(3) . .
C10 S2 O2 Rb1 -99.7(3) . 5_666
C10 S2 N2 Rb1 -110.13(11) . 5_676
C10 S2 N2 Rb1 110.13(11) . 5_666
C10 S2 N2 C8 0.000(1) . .
C10 C9 C14 C13 0.000(3) . .
C10 C11 C12 C13 0.000(4) . .
C3 S1 O1 Rb1 137.6(4) . 5_666
C3 S1 N1 C1 0.000(1) . .
C3 C2 C1 O3 180.000(1) . .
C3 C2 C1 N1 0.000(1) . .
C3 C2 C7 C6 0.000(1) . .
C14 C9 C10 S2 180.000(2) . .
C14 C9 C10 C11 0.000(3) . .
C14 C13 C12 C11 0.000(4) . .
C7 C2 C1 O3 0.000(1) . .
C7 C2 C1 N1 180.000(1) . .
C7 C2 C3 S1 180.000(1) . .
C7 C2 C3 C4 0.000(1) . .
C4 C5 C6 C7 0.000(1) . .
C6 C5 C4 C3 0.000(1) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203611
