# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.25505/fiz.icsd.cc2lzcml
_database_code_depnum_ccdc_archive 'CCDC 2412470'
loop_
_audit_author_name
_audit_author_address
'Xuefei Wang'
;Wuhan Textile University
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl H3 N O3 Rb S'
_chemical_formula_sum            'Cl H3 N O3 Rb S'
_chemical_formula_weight         218.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   4.7178(5)
_cell_length_b                   6.1824(6)
_cell_length_c                   9.8402(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.718(3)
_cell_angle_gamma                90
_cell_volume                     286.88(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3091
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      3.89
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.195
_exptl_absorpt_coefficient_mu    9.362
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.6748.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.465
_diffrn_reflns_theta_min         3.893
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                851
_reflns_number_total             936
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         936
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.105
_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)+(0.0110P)²+0.1463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1A-N1
 0.85 with sigma of 0.02
 H1B-N1
 0.85 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.30304(5) 0.250000 0.82830(3) 0.02620(10) Uani 1 2 d S T P . .
S1 S 0.87975(12) 0.750000 0.81557(6) 0.01804(13) Uani 1 2 d S T P . .
Cl1 Cl 0.78797(14) 0.250000 0.57427(6) 0.02650(15) Uani 1 2 d S T P . .
O1 O 0.7792(3) 0.5541(2) 0.87566(13) 0.0276(3) Uani 1 1 d . . . . .
O2 O 1.1760(4) 0.750000 0.78505(19) 0.0301(4) Uani 1 2 d S T P . .
N1 N 0.7173(5) 0.750000 0.6523(2) 0.0216(4) Uani 1 2 d DS T P . .
H1A H 0.767(4) 0.863(3) 0.6106(19) 0.026 Uiso 1 1 d D U . A -1
H1B H 0.540(4) 0.750000 0.658(3) 0.026 Uiso 1 2 d DS U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 S1 3.6802(4) 1_445 ?
Rb1 S1 3.6339(7) 3_667 ?
Rb1 Cl1 3.4336(7) 1_455 ?
Rb1 Cl1 3.4388(7) . ?
Rb1 O1 3.1891(14) 2_647 ?
Rb1 O1 3.1513(14) 1_455 ?
Rb1 O1 3.1513(14) 4_465 ?
Rb1 O1 2.9556(13) 4_565 ?
Rb1 O1 3.1891(14) 3_667 ?
Rb1 O1 2.9556(13) . ?
Rb1 O2 3.1750(5) 1_455 ?
Rb1 O2 3.1750(5) 1_445 ?
S1 O1 1.4345(13) . ?
S1 O1 1.4345(13) 4_575 ?
S1 O2 1.4383(19) . ?
S1 N1 1.759(2) . ?
N1 H1A 0.848(15) . ?
N1 H1B 0.842(18) . ?

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
_geom_angle_publ_flag
S1 Rb1 S1 83.603(11) 3_667 1_445 ?
Cl1 Rb1 S1 66.657(10) 1_455 1_445 ?
Cl1 Rb1 S1 110.329(11) . 1_445 ?
Cl1 Rb1 S1 152.041(16) . 3_667 ?
Cl1 Rb1 S1 121.254(17) 1_455 3_667 ?
Cl1 Rb1 Cl1 86.705(17) 1_455 . ?
O1 Rb1 S1 68.37(2) 2_647 1_445 ?
O1 Rb1 S1 94.53(3) 1_455 1_445 ?
O1 Rb1 S1 69.36(2) 1_455 3_667 ?
O1 Rb1 S1 22.58(2) 4_465 1_445 ?
O1 Rb1 S1 69.36(2) 4_465 3_667 ?
O1 Rb1 S1 83.11(3) 4_565 1_445 ?
O1 Rb1 S1 23.11(2) 3_667 3_667 ?
O1 Rb1 S1 92.82(3) . 3_667 ?
O1 Rb1 S1 105.62(3) 3_667 1_445 ?
O1 Rb1 S1 92.82(3) 4_565 3_667 ?
O1 Rb1 S1 23.11(2) 2_647 3_667 ?
O1 Rb1 S1 161.58(3) . 1_445 ?
O1 Rb1 Cl1 130.49(2) 4_465 . ?
O1 Rb1 Cl1 66.15(3) . . ?
O1 Rb1 Cl1 124.21(3) 2_647 1_455 ?
O1 Rb1 Cl1 129.25(3) 4_565 1_455 ?
O1 Rb1 Cl1 139.98(3) 2_647 . ?
O1 Rb1 Cl1 64.31(2) 1_455 1_455 ?
O1 Rb1 Cl1 129.25(3) . 1_455 ?
O1 Rb1 Cl1 124.21(3) 3_667 1_455 ?
O1 Rb1 Cl1 139.98(3) 3_667 . ?
O1 Rb1 Cl1 66.15(3) 4_565 . ?
O1 Rb1 Cl1 64.31(2) 4_465 1_455 ?
O1 Rb1 Cl1 130.49(2) 1_455 . ?
O1 Rb1 O1 162.18(5) . 4_465 ?
O1 Rb1 O1 102.13(3) 4_565 3_667 ?
O1 Rb1 O1 61.38(4) 1_455 3_667 ?
O1 Rb1 O1 102.13(3) . 2_647 ?
O1 Rb1 O1 101.12(4) . 1_455 ?
O1 Rb1 O1 88.52(2) 4_465 3_667 ?
O1 Rb1 O1 162.18(5) 4_565 1_455 ?
O1 Rb1 O1 74.16(4) 4_565 2_647 ?
O1 Rb1 O1 61.38(4) 4_465 2_647 ?
O1 Rb1 O1 101.12(4) 4_565 4_465 ?
O1 Rb1 O1 74.16(4) . 3_667 ?
O1 Rb1 O1 44.63(5) 3_667 2_647 ?
O1 Rb1 O1 88.52(2) 1_455 2_647 ?
O1 Rb1 O1 73.27(5) 4_465 1_455 ?
O1 Rb1 O1 79.02(5) 4_565 . ?
O1 Rb1 O2 45.02(4) 4_465 1_445 ?
O1 Rb1 O2 45.02(4) 1_455 1_455 ?
O1 Rb1 O2 141.27(4) . 1_445 ?
O1 Rb1 O2 141.27(4) 4_565 1_455 ?
O1 Rb1 O2 117.07(4) 1_455 1_445 ?
O1 Rb1 O2 62.69(4) . 1_455 ?
O1 Rb1 O2 117.07(4) 4_465 1_455 ?
O1 Rb1 O2 62.69(4) 4_565 1_445 ?
O2 Rb1 S1 22.72(3) 1_445 1_445 ?
O2 Rb1 S1 94.59(3) 1_445 3_667 ?
O2 Rb1 S1 94.59(3) 1_455 3_667 ?
O2 Rb1 S1 135.49(3) 1_455 1_445 ?
O2 Rb1 Cl1 77.04(3) 1_445 1_455 ?
O2 Rb1 Cl1 77.04(3) 1_455 1_455 ?
O2 Rb1 Cl1 91.70(4) 1_455 . ?
O2 Rb1 Cl1 91.70(4) 1_445 . ?
O2 Rb1 O1 74.05(4) 1_445 2_647 ?
O2 Rb1 O1 74.05(4) 1_455 3_667 ?
O2 Rb1 O1 117.68(4) 1_455 2_647 ?
O2 Rb1 O1 117.68(4) 1_445 3_667 ?
O2 Rb1 O2 153.61(6) 1_455 1_445 ?
Rb1 S1 Rb1 96.396(11) 3_667 1_655 ?
Rb1 S1 Rb1 114.269(18) 1_665 1_655 ?
Rb1 S1 Rb1 96.396(11) 3_667 1_665 ?
O1 S1 Rb1 151.75(6) . 1_665 ?
O1 S1 Rb1 57.51(6) 4_575 1_665 ?
O1 S1 Rb1 60.76(6) 4_575 3_667 ?
O1 S1 Rb1 57.51(6) . 1_655 ?
O1 S1 Rb1 60.76(6) . 3_667 ?
O1 S1 Rb1 151.75(6) 4_575 1_655 ?
O1 S1 O1 115.15(12) 4_575 . ?
O1 S1 O2 114.94(7) 4_575 . ?
O1 S1 O2 114.94(7) . . ?
O1 S1 N1 103.65(7) . . ?
O1 S1 N1 103.65(7) 4_575 . ?
O2 S1 Rb1 117.49(8) . 3_667 ?
O2 S1 Rb1 58.495(16) . 1_665 ?
O2 S1 Rb1 58.495(16) . 1_655 ?
O2 S1 N1 102.05(11) . . ?
N1 S1 Rb1 140.46(8) . 3_667 ?
N1 S1 Rb1 104.61(4) . 1_665 ?
N1 S1 Rb1 104.61(4) . 1_655 ?
Rb1 Cl1 Rb1 86.705(17) 1_655 . ?
Rb1 O1 Rb1 101.12(4) . 1_655 ?
Rb1 O1 Rb1 105.84(4) . 3_667 ?
Rb1 O1 Rb1 118.62(4) 1_655 3_667 ?
S1 O1 Rb1 96.13(6) . 3_667 ?
S1 O1 Rb1 136.99(7) . . ?
S1 O1 Rb1 99.91(7) . 1_655 ?
Rb1 O2 Rb1 153.61(6) 1_665 1_655 ?
S1 O2 Rb1 98.78(4) . 1_665 ?
S1 O2 Rb1 98.78(4) . 1_655 ?
S1 N1 H1A 108.9(14) . . ?
S1 N1 H1B 110(2) . . ?
H1A N1 H1B 108.7(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl1 0.848(15) 2.420(16) 3.2049(7) 154.3(19) 1_565 yes
N1 H1B Cl1 0.842(18) 2.72(3) 3.214(2) 119(2) 3_666 yes
N1 H1B O2 0.842(18) 2.15(2) 2.903(3) 148(3) 1_455 yes

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 S1 O1 Rb1 121.17(12) 3_667 . . . ?
Rb1 S1 O1 Rb1 -118.31(12) 1_655 . . . ?
Rb1 S1 O1 Rb1 39.47(14) 1_665 . . 3_667 ?
Rb1 S1 O1 Rb1 120.52(5) 1_655 . . 3_667 ?
Rb1 S1 O1 Rb1 -120.52(5) 3_667 . . 1_655 ?
Rb1 S1 O1 Rb1 160.64(5) 1_665 . . . ?
Rb1 S1 O1 Rb1 -81.05(13) 1_665 . . 1_655 ?
Rb1 S1 O2 Rb1 80.12(5) 3_667 . . 1_655 ?
Rb1 S1 O2 Rb1 160.24(9) 1_665 . . 1_655 ?
Rb1 S1 O2 Rb1 -160.24(9) 1_655 . . 1_665 ?
Rb1 S1 O2 Rb1 -80.12(5) 3_667 . . 1_665 ?
O1 S1 O1 Rb1 92.97(13) 4_575 . . . ?
O1 S1 O1 Rb1 -148.73(6) 4_575 . . 1_655 ?
O1 S1 O1 Rb1 -28.21(11) 4_575 . . 3_667 ?
O1 S1 O2 Rb1 -148.69(6) . . . 1_665 ?
O1 S1 O2 Rb1 11.54(10) . . . 1_655 ?
O1 S1 O2 Rb1 -11.54(10) 4_575 . . 1_665 ?
O1 S1 O2 Rb1 148.69(6) 4_575 . . 1_655 ?
O2 S1 O1 Rb1 -129.98(12) . . . . ?
O2 S1 O1 Rb1 -11.67(10) . . . 1_655 ?
O2 S1 O1 Rb1 108.85(9) . . . 3_667 ?
N1 S1 O1 Rb1 -19.50(13) . . . . ?
N1 S1 O1 Rb1 -140.68(7) . . . 3_667 ?
N1 S1 O1 Rb1 98.81(8) . . . 1_655 ?
N1 S1 O2 Rb1 99.88(5) . . . 1_665 ?
N1 S1 O2 Rb1 -99.88(5) . . . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.25505/fiz.icsd.cc2lzcnm
_database_code_depnum_ccdc_archive 'CCDC 2412471'
loop_
_audit_author_name
_audit_author_address
'Xuefei Wang'
;Wuhan Textile University
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl Cs H3 N O3 S'
_chemical_formula_sum            'Cl Cs H3 N O3 S'
_chemical_formula_weight         265.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.100(2)
_cell_length_b                   5.5448(17)
_cell_length_c                   7.915(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.466(10)
_cell_angle_gamma                90
_cell_volume                     304.25(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      30.450
_cell_measurement_theta_min      2.635
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    6.777
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.8070.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7769
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.473
_diffrn_reflns_theta_min         2.635
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                949
_reflns_number_total             1010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1010
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.253
_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)+0.9068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Restrained distances
 H1A_$1-N1
 0.85 with sigma of 0.02
 H1B-N1
 0.85 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.61705(4) 1.250000 0.82663(4) 0.02494(9) Uani 1 2 d S T P . .
S1 S 0.26456(16) 0.750000 0.61735(14) 0.0201(2) Uani 1 2 d S T P . .
Cl1 Cl 0.13334(17) 0.250000 0.91245(16) 0.0280(2) Uani 1 2 d S T P . .
O2 O 0.2478(4) 0.5311(5) 0.5184(3) 0.0317(5) Uani 1 1 d . . . . .
O1 O 0.4134(5) 0.750000 0.7719(4) 0.0266(7) Uani 1 2 d S T P . .
N1 N 0.0547(6) 0.750000 0.7037(5) 0.0243(8) Uani 1 2 d DS T P . .
H1A H 0.052(5) 0.888(4) 0.742(5) 0.029 Uiso 1 1 d . U . A -1
H1B H -0.045(6) 0.750000 0.618(5) 0.029 Uiso 1 2 d DS U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 S1 3.7857(16) 3_676 ?
Cs1 Cl1 3.6759(11) 3_667 ?
Cs1 Cl1 3.5808(17) 1_665 ?
Cs1 Cl1 3.6759(11) 3_677 ?
Cs1 Cl1 3.6418(16) 1_565 ?
Cs1 O2 3.314(3) 3_676 ?
Cs1 O2 3.534(3) 1_565 ?
Cs1 O2 3.314(3) 2_656 ?
Cs1 O2 3.534(3) 4_575 ?
Cs1 O1 3.1135(17) . ?
Cs1 O1 3.1135(17) 1_565 ?
Cs1 O1 3.232(4) 3_677 ?
S1 O2 1.435(2) 4_575 ?
S1 O2 1.435(2) . ?
S1 O1 1.433(3) . ?
S1 N1 1.768(4) . ?
N1 H1A 0.826(18) 4_575 ?
N1 H1A 0.826(18) . ?
N1 H1B 0.871(19) . ?

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
_geom_angle_publ_flag
Cl1 Cs1 S1 110.17(3) 3_677 3_676 ?
Cl1 Cs1 S1 75.69(3) 1_665 3_676 ?
Cl1 Cs1 S1 125.48(3) 1_565 3_676 ?
Cl1 Cs1 S1 110.17(3) 3_667 3_676 ?
Cl1 Cs1 Cl1 104.77(2) 1_565 3_677 ?
Cl1 Cs1 Cl1 104.77(2) 1_565 3_667 ?
Cl1 Cs1 Cl1 62.86(2) 1_665 3_667 ?
Cl1 Cs1 Cl1 97.91(4) 3_677 3_667 ?
Cl1 Cs1 Cl1 158.83(4) 1_665 1_565 ?
Cl1 Cs1 Cl1 62.86(2) 1_665 3_677 ?
O2 Cs1 S1 22.06(4) 3_676 3_676 ?
O2 Cs1 S1 68.87(5) 4_575 3_676 ?
O2 Cs1 S1 22.06(4) 2_656 3_676 ?
O2 Cs1 S1 68.87(5) 1_565 3_676 ?
O2 Cs1 Cl1 104.54(5) 1_565 3_677 ?
O2 Cs1 Cl1 104.54(5) 4_575 3_667 ?
O2 Cs1 Cl1 127.31(5) 2_656 1_565 ?
O2 Cs1 Cl1 71.93(5) 2_656 1_665 ?
O2 Cs1 Cl1 156.38(4) 1_565 3_667 ?
O2 Cs1 Cl1 62.61(5) 4_575 1_565 ?
O2 Cs1 Cl1 135.01(5) 4_575 1_665 ?
O2 Cs1 Cl1 127.31(5) 3_676 1_565 ?
O2 Cs1 Cl1 62.61(5) 1_565 1_565 ?
O2 Cs1 Cl1 156.38(4) 4_575 3_677 ?
O2 Cs1 Cl1 123.30(5) 2_656 3_677 ?
O2 Cs1 Cl1 89.81(5) 3_676 3_677 ?
O2 Cs1 Cl1 89.81(5) 2_656 3_667 ?
O2 Cs1 Cl1 71.93(5) 3_676 1_665 ?
O2 Cs1 Cl1 135.01(5) 1_565 1_665 ?
O2 Cs1 Cl1 123.30(5) 3_676 3_667 ?
O2 Cs1 O2 52.34(8) 4_575 1_565 ?
O2 Cs1 O2 84.04(5) 2_656 1_565 ?
O2 Cs1 O2 84.04(5) 3_676 4_575 ?
O2 Cs1 O2 64.73(7) 3_676 1_565 ?
O2 Cs1 O2 64.73(7) 2_656 4_575 ?
O2 Cs1 O2 42.96(9) 2_656 3_676 ?
O1 Cs1 S1 93.45(7) . 3_676 ?
O1 Cs1 S1 93.45(7) 1_565 3_676 ?
O1 Cs1 S1 171.23(6) 3_677 3_676 ?
O1 Cs1 Cl1 64.78(4) 3_677 3_677 ?
O1 Cs1 Cl1 64.78(4) 3_677 3_667 ?
O1 Cs1 Cl1 154.54(7) 1_565 3_667 ?
O1 Cs1 Cl1 95.54(6) 3_677 1_665 ?
O1 Cs1 Cl1 63.29(6) 3_677 1_565 ?
O1 Cs1 Cl1 66.28(6) 1_565 1_565 ?
O1 Cs1 Cl1 116.87(6) . 1_665 ?
O1 Cs1 Cl1 116.87(6) 1_565 1_665 ?
O1 Cs1 Cl1 63.88(6) 1_565 3_677 ?
O1 Cs1 Cl1 154.54(7) . 3_677 ?
O1 Cs1 Cl1 63.88(6) . 3_667 ?
O1 Cs1 Cl1 66.28(6) . 1_565 ?
O1 Cs1 O2 114.81(8) 1_565 2_656 ?
O1 Cs1 O2 92.50(7) 1_565 4_575 ?
O1 Cs1 O2 42.12(7) . 4_575 ?
O1 Cs1 O2 42.12(7) 1_565 1_565 ?
O1 Cs1 O2 114.81(8) . 3_676 ?
O1 Cs1 O2 76.55(8) 1_565 3_676 ?
O1 Cs1 O2 76.55(8) . 2_656 ?
O1 Cs1 O2 118.80(7) 3_677 4_575 ?
O1 Cs1 O2 118.80(7) 3_677 1_565 ?
O1 Cs1 O2 154.57(5) 3_677 3_676 ?
O1 Cs1 O2 92.50(7) . 1_565 ?
O1 Cs1 O2 154.57(5) 3_677 2_656 ?
O1 Cs1 O1 125.86(11) . 1_565 ?
O1 Cs1 O1 90.53(7) 1_565 3_677 ?
O1 Cs1 O1 90.53(7) . 3_677 ?
Cs1 S1 Cs1 98.34(3) 3_676 1_545 ?
Cs1 S1 Cs1 98.34(3) 3_676 . ?
Cs1 S1 Cs1 91.80(3) . 1_545 ?
O2 S1 Cs1 60.16(11) . 3_676 ?
O2 S1 Cs1 66.20(11) . 1_545 ?
O2 S1 Cs1 60.16(11) 4_575 3_676 ?
O2 S1 Cs1 66.20(11) 4_575 . ?
O2 S1 Cs1 144.20(12) . . ?
O2 S1 Cs1 144.20(12) 4_575 1_545 ?
O2 S1 O2 115.5(2) . 4_575 ?
O2 S1 N1 103.50(13) 4_575 . ?
O2 S1 N1 103.50(13) . . ?
O1 S1 Cs1 121.43(15) . 3_676 ?
O1 S1 Cs1 48.98(5) . 1_545 ?
O1 S1 Cs1 48.98(5) . . ?
O1 S1 O2 115.12(12) . . ?
O1 S1 O2 115.12(13) . 4_575 ?
O1 S1 N1 101.4(2) . . ?
N1 S1 Cs1 110.88(9) . 1_545 ?
N1 S1 Cs1 110.88(9) . . ?
N1 S1 Cs1 137.16(14) . 3_676 ?
Cs1 Cl1 Cs1 158.83(4) 1_445 1_545 ?
Cs1 Cl1 Cs1 75.23(2) 1_545 3_677 ?
Cs1 Cl1 Cs1 117.14(2) 1_445 3_677 ?
Cs1 Cl1 Cs1 97.91(4) 3_677 3_667 ?
Cs1 Cl1 Cs1 75.23(2) 1_545 3_667 ?
Cs1 Cl1 Cs1 117.14(2) 1_445 3_667 ?
Cs1 O2 Cs1 115.27(7) 3_676 1_545 ?
S1 O2 Cs1 91.98(12) . 1_545 ?
S1 O2 Cs1 97.78(13) . 3_676 ?
Cs1 O1 Cs1 89.47(7) . 3_677 ?
Cs1 O1 Cs1 125.86(11) . 1_545 ?
Cs1 O1 Cs1 89.47(7) 1_545 3_677 ?
S1 O1 Cs1 110.70(8) . . ?
S1 O1 Cs1 110.70(8) . 1_545 ?
S1 O1 Cs1 130.21(19) . 3_677 ?
S1 N1 H1A 104(3) . . ?
S1 N1 H1A 104(3) . 4_575 ?
S1 N1 H1B 108(4) . . ?
H1A N1 H1A 136(6) . 4_575 ?
H1A N1 H1B 102(3) . . ?
H1B N1 H1A 102(3) . 4_575 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl1 0.826(18) 2.42(2) 3.214(2) 163(4) 1_565 yes
N1 H1B O2 0.871(19) 2.234(16) 2.916(4) 135.1(8) 3_566 yes
N1 H1B O2 0.871(19) 2.234(16) 2.916(4) 135.1(8) 2_556 yes

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 S1 O2 Cs1 -59.4(2) . . . 3_676 ?
Cs1 S1 O2 Cs1 -115.84(9) 1_545 . . 3_676 ?
Cs1 S1 O2 Cs1 115.84(9) 3_676 . . 1_545 ?
Cs1 S1 O2 Cs1 56.46(19) . . . 1_545 ?
Cs1 S1 O1 Cs1 72.16(12) 3_676 . . . ?
Cs1 S1 O1 Cs1 144.3(2) 1_545 . . . ?
Cs1 S1 O1 Cs1 107.84(12) . . . 3_677 ?
Cs1 S1 O1 Cs1 -144.3(2) . . . 1_545 ?
Cs1 S1 O1 Cs1 -72.16(12) 3_676 . . 1_545 ?
Cs1 S1 O1 Cs1 180.0 3_676 . . 3_677 ?
Cs1 S1 O1 Cs1 -107.84(12) 1_545 . . 3_677 ?
O2 S1 O2 Cs1 24.7(2) 4_575 . . 3_676 ?
O2 S1 O2 Cs1 140.51(15) 4_575 . . 1_545 ?
O2 S1 O1 Cs1 3.1(2) 4_575 . . . ?
O2 S1 O1 Cs1 141.21(14) . . . . ?
O2 S1 O1 Cs1 -141.21(14) 4_575 . . 1_545 ?
O2 S1 O1 Cs1 110.95(14) 4_575 . . 3_677 ?
O2 S1 O1 Cs1 -110.95(14) . . . 3_677 ?
O2 S1 O1 Cs1 -3.1(2) . . . 1_545 ?
O1 S1 O2 Cs1 2.56(18) . . . 1_545 ?
O1 S1 O2 Cs1 -113.27(17) . . . 3_676 ?
N1 S1 O2 Cs1 137.03(13) . . . 3_676 ?
N1 S1 O2 Cs1 -107.14(13) . . . 1_545 ?
N1 S1 O1 Cs1 -107.84(12) . . . . ?
N1 S1 O1 Cs1 0.000(1) . . . 3_677 ?
N1 S1 O1 Cs1 107.84(12) . . . 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_audit_block_doi                 10.25505/fiz.icsd.cc2lzcpn
_database_code_depnum_ccdc_archive 'CCDC 2412472'
loop_
_audit_author_name
_audit_author_address
'Xuefei Wang'
;Wuhan Textile University
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-09-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br H3 N O3 Rb S'
_chemical_formula_sum            'Br H3 N O3 Rb S'
_chemical_formula_weight         262.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
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'

_cell_length_a                   13.292(3)
_cell_length_b                   5.7921(9)
_cell_length_c                   7.6673(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     590.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1663
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.221
_exptl_absorpt_coefficient_mu    15.417
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8203.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5974
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.482
_diffrn_reflns_theta_min         3.065
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.955
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                690
_reflns_number_total             934
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0141(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         934
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.025
_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)+(0.0194P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1A-N1
 0.85 with sigma of 0.02
 H1B-N1
 0.85 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.19786(3) 0.250000 0.39920(6) 0.02760(14) Uani 1 2 d S T P . .
Br1 Br 0.42365(3) 0.250000 0.11225(6) 0.02840(14) Uani 1 2 d S T P . .
S1 S 0.36177(8) 0.750000 0.43559(12) 0.0198(2) Uani 1 2 d S T P . .
O2 O 0.2863(2) 0.750000 0.3015(4) 0.0263(7) Uani 1 2 d S T P . .
O1 O 0.36957(15) 0.5406(3) 0.5367(3) 0.0281(5) Uani 1 1 d . . . . .
N1 N 0.4747(3) 0.750000 0.3127(5) 0.0222(8) Uani 1 2 d DS T P . .
H1A H 0.518(3) 0.750000 0.391(6) 0.07(2) Uiso 1 2 d DS . P . .
H1B H 0.470(2) 0.867(3) 0.243(3) 0.030(9) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 Br1 3.6458(11) 6_556 ?
Rb1 Br1 3.6965(6) 2_565 ?
Rb1 S1 3.6420(13) 2_564 ?
Rb1 S1 3.6347(8) 1_545 ?
Rb1 S1 3.6347(8) . ?
Rb1 O2 3.091(3) 2_565 ?
Rb1 O2 3.2144(14) . ?
Rb1 O2 3.2143(13) 1_545 ?
Rb1 O1 3.163(2) 8_655 ?
Rb1 O1 3.025(2) . ?
Rb1 O1 3.163(2) 2_564 ?
Rb1 O1 3.025(2) 7_565 ?
S1 O2 1.436(3) . ?
S1 O1 1.4431(18) 7_575 ?
S1 O1 1.4432(18) . ?
S1 N1 1.773(4) . ?
N1 H1A 0.836(19) . ?
N1 H1B 0.863(16) 7_575 ?
N1 H1B 0.863(16) . ?

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
_geom_angle_publ_flag
Br1 Rb1 Br1 64.776(12) 6_556 2_565 ?
S1 Rb1 Br1 109.647(16) 2_564 2_565 ?
S1 Rb1 Br1 126.945(16) . 6_556 ?
S1 Rb1 Br1 66.66(2) . 2_565 ?
S1 Rb1 Br1 126.946(16) 1_545 6_556 ?
S1 Rb1 Br1 76.05(2) 2_564 6_556 ?
S1 Rb1 Br1 148.45(2) 1_545 2_565 ?
S1 Rb1 S1 105.65(3) . 1_545 ?
S1 Rb1 S1 101.85(2) . 2_564 ?
S1 Rb1 S1 101.85(2) 1_545 2_564 ?
O2 Rb1 Br1 111.11(5) 1_545 6_556 ?
O2 Rb1 Br1 95.27(5) 2_565 6_556 ?
O2 Rb1 Br1 65.72(3) 2_565 2_565 ?
O2 Rb1 Br1 111.11(5) . 6_556 ?
O2 Rb1 Br1 63.71(5) . 2_565 ?
O2 Rb1 Br1 165.65(5) 1_545 2_565 ?
O2 Rb1 S1 81.49(5) 1_545 2_564 ?
O2 Rb1 S1 121.09(5) . 1_545 ?
O2 Rb1 S1 83.27(3) 2_565 1_545 ?
O2 Rb1 S1 23.18(5) 1_545 1_545 ?
O2 Rb1 S1 23.18(5) . . ?
O2 Rb1 S1 83.27(3) 2_565 . ?
O2 Rb1 S1 81.49(5) . 2_564 ?
O2 Rb1 S1 121.10(5) 1_545 . ?
O2 Rb1 S1 171.32(6) 2_565 2_564 ?
O2 Rb1 O2 128.57(10) 1_545 . ?
O2 Rb1 O2 101.99(5) 2_565 1_545 ?
O2 Rb1 O2 101.99(5) 2_565 . ?
O2 Rb1 O1 153.66(4) 2_565 2_564 ?
O2 Rb1 O1 153.66(4) 2_565 8_655 ?
O1 Rb1 Br1 139.69(4) 7_565 6_556 ?
O1 Rb1 Br1 87.94(4) 2_564 2_565 ?
O1 Rb1 Br1 74.92(4) . 2_565 ?
O1 Rb1 Br1 139.69(4) . 6_556 ?
O1 Rb1 Br1 127.70(4) 7_565 2_565 ?
O1 Rb1 Br1 124.41(4) 8_655 2_565 ?
O1 Rb1 Br1 72.27(4) 2_564 6_556 ?
O1 Rb1 Br1 72.27(4) 8_655 6_556 ?
O1 Rb1 S1 120.28(4) . 2_564 ?
O1 Rb1 S1 122.88(4) 8_655 . ?
O1 Rb1 S1 87.96(4) . 1_545 ?
O1 Rb1 S1 86.08(4) 8_655 1_545 ?
O1 Rb1 S1 22.75(4) 7_565 1_545 ?
O1 Rb1 S1 86.08(4) 2_564 . ?
O1 Rb1 S1 22.75(4) . . ?
O1 Rb1 S1 23.14(3) 2_564 2_564 ?
O1 Rb1 S1 122.88(4) 2_564 1_545 ?
O1 Rb1 S1 23.14(3) 8_655 2_564 ?
O1 Rb1 S1 87.96(4) 7_565 . ?
O1 Rb1 S1 120.28(4) 7_565 2_564 ?
O1 Rb1 O2 63.46(6) 8_655 1_545 ?
O1 Rb1 O2 63.46(6) 2_564 . ?
O1 Rb1 O2 45.89(6) . . ?
O1 Rb1 O2 66.50(5) 7_565 2_565 ?
O1 Rb1 O2 107.85(6) . 1_545 ?
O1 Rb1 O2 104.14(6) 8_655 . ?
O1 Rb1 O2 45.89(6) 7_565 1_545 ?
O1 Rb1 O2 66.50(5) . 2_565 ?
O1 Rb1 O2 107.84(6) 7_565 . ?
O1 Rb1 O2 104.14(6) 2_564 1_545 ?
O1 Rb1 O1 107.85(4) 7_565 8_655 ?
O1 Rb1 O1 45.11(6) 8_655 2_564 ?
O1 Rb1 O1 107.85(4) . 2_564 ?
O1 Rb1 O1 137.17(5) . 8_655 ?
O1 Rb1 O1 137.17(5) 7_565 2_564 ?
O1 Rb1 O1 67.61(7) 7_565 . ?
Rb1 Br1 Rb1 145.134(17) 6_656 . ?
Rb1 Br1 Rb1 84.773(14) 2_554 . ?
Rb1 Br1 Rb1 115.224(12) 6_656 2_554 ?
Rb1 Br1 Rb1 84.773(14) 2_564 . ?
Rb1 Br1 Rb1 103.16(2) 2_554 2_564 ?
Rb1 Br1 Rb1 115.224(12) 6_656 2_564 ?
Rb1 S1 Rb1 105.65(3) 1_565 . ?
Rb1 S1 Rb1 86.82(2) . 2_565 ?
Rb1 S1 Rb1 86.82(2) 1_565 2_565 ?
O2 S1 Rb1 61.75(6) . . ?
O2 S1 Rb1 123.16(13) . 2_565 ?
O2 S1 Rb1 61.75(6) . 1_565 ?
O2 S1 O1 115.76(10) . . ?
O2 S1 O1 115.76(10) . 7_575 ?
O2 S1 N1 102.16(18) . . ?
O1 S1 Rb1 54.16(9) . . ?
O1 S1 Rb1 54.16(9) 7_575 1_565 ?
O1 S1 Rb1 138.94(10) 7_575 . ?
O1 S1 Rb1 59.44(9) . 2_565 ?
O1 S1 Rb1 138.94(10) . 1_565 ?
O1 S1 Rb1 59.44(9) 7_575 2_565 ?
O1 S1 O1 114.39(17) 7_575 . ?
O1 S1 N1 102.98(11) . . ?
O1 S1 N1 102.98(11) 7_575 . ?
N1 S1 Rb1 117.84(6) . . ?
N1 S1 Rb1 117.84(6) . 1_565 ?
N1 S1 Rb1 134.67(14) . 2_565 ?
Rb1 O2 Rb1 128.57(10) 1_565 . ?
Rb1 O2 Rb1 104.92(5) 2_564 1_565 ?
Rb1 O2 Rb1 104.92(5) 2_564 . ?
S1 O2 Rb1 95.07(7) . . ?
S1 O2 Rb1 131.84(16) . 2_564 ?
S1 O2 Rb1 95.07(7) . 1_565 ?
Rb1 O1 Rb1 107.81(6) . 2_565 ?
S1 O1 Rb1 97.42(9) . 2_565 ?
S1 O1 Rb1 103.08(10) . . ?
S1 N1 H1A 102(4) . . ?
S1 N1 H1B 106(2) . . ?
S1 N1 H1B 106(2) . 7_575 ?
H1A N1 H1B 119(3) . . ?
H1A N1 H1B 119(3) . 7_575 ?
H1B N1 H1B 103(4) . 7_575 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O1 0.836(19) 2.31(2) 2.907(4) 128.2(19) 5_666 yes
N1 H1B Br1 0.863(16) 2.514(17) 3.348(2) 163(3) 1_565 yes

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 S1 O2 Rb1 115.24(6) 1_565 . . 2_564 ?
Rb1 S1 O2 Rb1 -64.76(6) 2_565 . . . ?
Rb1 S1 O2 Rb1 -115.24(6) . . . 2_564 ?
Rb1 S1 O2 Rb1 -129.52(12) 1_565 . . . ?
Rb1 S1 O2 Rb1 64.76(6) 2_565 . . 1_565 ?
Rb1 S1 O2 Rb1 129.52(12) . . . 1_565 ?
Rb1 S1 O2 Rb1 180.000(0) 2_565 . . 2_564 ?
Rb1 S1 O1 Rb1 -39.11(15) 1_565 . . 2_565 ?
Rb1 S1 O1 Rb1 110.30(9) 2_565 . . . ?
Rb1 S1 O1 Rb1 71.19(14) 1_565 . . . ?
Rb1 S1 O1 Rb1 -110.30(9) . . . 2_565 ?
O2 S1 O1 Rb1 -4.56(17) . . . . ?
O2 S1 O1 Rb1 -114.86(14) . . . 2_565 ?
O1 S1 O2 Rb1 -111.04(12) . . . 2_564 ?
O1 S1 O2 Rb1 4.20(16) . . . . ?
O1 S1 O2 Rb1 -4.20(16) 7_575 . . 1_565 ?
O1 S1 O2 Rb1 133.72(11) . . . 1_565 ?
O1 S1 O2 Rb1 -133.71(11) 7_575 . . . ?
O1 S1 O2 Rb1 111.04(12) 7_575 . . 2_564 ?
O1 S1 O1 Rb1 23.63(19) 7_575 . . 2_565 ?
O1 S1 O1 Rb1 133.92(11) 7_575 . . . ?
N1 S1 O2 Rb1 115.24(6) . . . . ?
N1 S1 O2 Rb1 -115.24(6) . . . 1_565 ?
N1 S1 O2 Rb1 0.000(0) . . . 2_564 ?
N1 S1 O1 Rb1 -115.13(13) . . . . ?
N1 S1 O1 Rb1 134.57(13) . . . 2_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_audit_block_doi                 10.25505/fiz.icsd.cc2lzcqp
_database_code_depnum_ccdc_archive 'CCDC 2412473'
loop_
_audit_author_name
_audit_author_address
'Xuefei Wang'
;Wuhan Textile University
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br Cs H3 N O3 S'
_chemical_formula_sum            'Br Cs H3 N O3 S'
_chemical_formula_weight         309.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
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'

_cell_length_a                   13.9270(9)
_cell_length_b                   5.7869(4)
_cell_length_c                   7.9082(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     637.35(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    292.00
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.320
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4317
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1294 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.5786.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10301
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.489
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      292.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                911
_reflns_number_total             1049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.227
_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)+(0.0262P)²+2.7610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2. Restrained distances
 H1A-N1
 0.85 with sigma of 0.02
 H1B-N1
 0.85 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.19655(4) 0.250000 0.40133(6) 0.02259(18) Uani 1 2 d S T P . .
Br1 Br 0.42418(7) 0.250000 0.11219(10) 0.0266(2) Uani 1 2 d S T P . .
S1 S 0.36964(14) 0.750000 0.4377(2) 0.0177(4) Uani 1 2 d S T P . .
O1 O 0.3790(3) 0.5407(7) 0.5344(5) 0.0270(9) Uani 1 1 d . . . . .
O2 O 0.2936(4) 0.750000 0.3139(7) 0.0279(13) Uani 1 2 d S T P . .
N1 N 0.4729(5) 0.750000 0.3090(8) 0.0198(13) Uani 1 2 d DS T P . .
H1A H 0.472(5) 0.863(7) 0.240(6) 0.024 Uiso 1 1 d D U . A -1
H1B H 0.522(4) 0.750000 0.372(9) 0.03(3) Uiso 1 2 d DS . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Br1 3.7390(7) 2 ?
Cs1 Br1 3.7390(7) 2_565 ?
Cs1 S1 3.7809(18) 2_564 ?
Cs1 S1 3.7770(13) . ?
Cs1 S1 3.7769(13) 1_545 ?
Cs1 O1 3.316(4) 8_655 ?
Cs1 O1 3.224(4) 7_565 ?
Cs1 O1 3.224(4) . ?
Cs1 O1 3.316(4) 2_564 ?
Cs1 O2 3.266(6) 2_565 ?
Cs1 O2 3.268(3) 1_545 ?
Cs1 O2 3.268(3) . ?
S1 O1 1.439(4) . ?
S1 O1 1.439(4) 7_575 ?
S1 O2 1.442(6) . ?
S1 N1 1.761(7) . ?
N1 H1A 0.853(19) . ?
N1 H1B 0.84(2) . ?

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
_geom_angle_publ_flag
Br1 Cs1 Br1 101.40(2) 2_565 2 ?
Br1 Cs1 S1 108.84(2) 2_565 2_564 ?
Br1 Cs1 S1 147.77(3) 2 . ?
Br1 Cs1 S1 147.77(3) 2_565 1_545 ?
Br1 Cs1 S1 108.84(2) 2 2_564 ?
Br1 Cs1 S1 70.14(3) 2_565 . ?
Br1 Cs1 S1 70.14(3) 2 1_545 ?
S1 Cs1 S1 103.26(4) . 2_564 ?
S1 Cs1 S1 103.26(4) 1_545 2_564 ?
S1 Cs1 S1 100.01(5) 1_545 . ?
O1 Cs1 Br1 78.76(8) 7_565 2 ?
O1 Cs1 Br1 122.02(8) 8_655 2_565 ?
O1 Cs1 Br1 87.99(7) 8_655 2 ?
O1 Cs1 Br1 127.78(7) . 2 ?
O1 Cs1 Br1 122.02(8) 2_564 2 ?
O1 Cs1 Br1 78.76(8) . 2_565 ?
O1 Cs1 Br1 127.78(7) 7_565 2_565 ?
O1 Cs1 Br1 87.99(7) 2_564 2_565 ?
O1 Cs1 S1 89.39(8) 2_564 . ?
O1 Cs1 S1 89.39(8) 8_655 1_545 ?
O1 Cs1 S1 22.17(7) 8_655 2_564 ?
O1 Cs1 S1 21.94(7) 7_565 1_545 ?
O1 Cs1 S1 120.58(8) 7_565 2_564 ?
O1 Cs1 S1 21.94(7) . . ?
O1 Cs1 S1 22.17(7) 2_564 2_564 ?
O1 Cs1 S1 82.64(8) 7_565 . ?
O1 Cs1 S1 120.58(8) . 2_564 ?
O1 Cs1 S1 123.30(8) 2_564 1_545 ?
O1 Cs1 S1 123.30(8) 8_655 . ?
O1 Cs1 S1 82.64(8) . 1_545 ?
O1 Cs1 O1 42.85(14) 8_655 2_564 ?
O1 Cs1 O1 136.59(11) 7_565 2_564 ?
O1 Cs1 O1 136.59(11) . 8_655 ?
O1 Cs1 O1 62.90(14) . 7_565 ?
O1 Cs1 O1 110.20(8) 7_565 8_655 ?
O1 Cs1 O1 110.20(8) . 2_564 ?
O1 Cs1 O2 101.83(12) 7_565 . ?
O1 Cs1 O2 68.95(11) 7_565 2_565 ?
O1 Cs1 O2 68.95(11) . 2_565 ?
O1 Cs1 O2 101.83(12) . 1_545 ?
O1 Cs1 O2 44.03(12) . . ?
O1 Cs1 O2 44.03(12) 7_565 1_545 ?
O2 Cs1 Br1 164.93(10) 1_545 2_565 ?
O2 Cs1 Br1 66.11(9) . 2_565 ?
O2 Cs1 Br1 164.93(10) . 2 ?
O2 Cs1 Br1 64.74(5) 2_565 2 ?
O2 Cs1 Br1 66.11(9) 1_545 2 ?
O2 Cs1 Br1 64.74(5) 2_565 2_565 ?
O2 Cs1 S1 115.50(10) . 1_545 ?
O2 Cs1 S1 115.49(10) 1_545 . ?
O2 Cs1 S1 168.29(11) 2_565 2_564 ?
O2 Cs1 S1 84.02(10) . 2_564 ?
O2 Cs1 S1 22.13(10) . . ?
O2 Cs1 S1 84.10(7) 2_565 1_545 ?
O2 Cs1 S1 84.10(7) 2_565 . ?
O2 Cs1 S1 84.02(10) 1_545 2_564 ?
O2 Cs1 S1 22.13(10) 1_545 1_545 ?
O2 Cs1 O1 67.84(13) . 2_564 ?
O2 Cs1 O1 152.58(10) 2_565 2_564 ?
O2 Cs1 O1 105.65(12) . 8_655 ?
O2 Cs1 O1 152.58(10) 2_565 8_655 ?
O2 Cs1 O1 105.65(12) 1_545 2_564 ?
O2 Cs1 O1 67.84(13) 1_545 8_655 ?
O2 Cs1 O2 101.18(10) 2_565 . ?
O2 Cs1 O2 124.63(18) 1_545 . ?
O2 Cs1 O2 101.18(10) 2_565 1_545 ?
Cs1 Br1 Cs1 115.910(17) 2_554 6_656 ?
Cs1 Br1 Cs1 101.40(2) 2_554 2_564 ?
Cs1 Br1 Cs1 84.040(16) 2_564 . ?
Cs1 Br1 Cs1 145.81(2) 6_656 . ?
Cs1 Br1 Cs1 84.040(16) 2_554 . ?
Cs1 Br1 Cs1 115.910(17) 2_564 6_656 ?
Cs1 S1 Cs1 85.31(3) 1_565 2_565 ?
Cs1 S1 Cs1 85.31(3) . 2_565 ?
Cs1 S1 Cs1 100.01(5) . 1_565 ?
O1 S1 Cs1 56.86(18) . . ?
O1 S1 Cs1 138.0(2) . 1_565 ?
O1 S1 Cs1 56.87(18) 7_575 1_565 ?
O1 S1 Cs1 60.41(18) 7_575 2_565 ?
O1 S1 Cs1 60.41(18) . 2_565 ?
O1 S1 Cs1 138.0(2) 7_575 . ?
O1 S1 O1 114.7(4) 7_575 . ?
O1 S1 O2 115.3(2) 7_575 . ?
O1 S1 O2 115.3(2) . . ?
O1 S1 N1 103.5(2) . . ?
O1 S1 N1 103.5(2) 7_575 . ?
O2 S1 Cs1 58.64(11) . 1_565 ?
O2 S1 Cs1 58.64(11) . . ?
O2 S1 Cs1 118.6(3) . 2_565 ?
O2 S1 N1 102.0(3) . . ?
N1 S1 Cs1 139.4(2) . 2_565 ?
N1 S1 Cs1 118.49(12) . 1_565 ?
N1 S1 Cs1 118.49(12) . . ?
Cs1 O1 Cs1 103.07(12) . 2_565 ?
S1 O1 Cs1 97.4(2) . 2_565 ?
S1 O1 Cs1 101.2(2) . . ?
Cs1 O2 Cs1 103.22(11) 2_564 . ?
Cs1 O2 Cs1 124.63(18) . 1_565 ?
Cs1 O2 Cs1 103.22(11) 2_564 1_565 ?
S1 O2 Cs1 99.23(15) . 1_565 ?
S1 O2 Cs1 130.3(3) . 2_564 ?
S1 O2 Cs1 99.23(15) . . ?
S1 N1 H1A 111(4) . . ?
S1 N1 H1B 108(6) . . ?
H1A N1 H1B 113(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br1 0.853(19) 2.55(3) 3.355(3) 158(6) 1_565 yes
N1 H1B O1 0.84(2) 2.299(18) 2.936(7) 132.4(11) 3_656 yes
N1 H1B O1 0.84(2) 2.299(18) 2.936(7) 132.4(11) 5_666 yes

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 S1 O1 Cs1 65.5(3) 1_565 . . . ?
Cs1 S1 O1 Cs1 -104.97(17) . . . 2_565 ?
Cs1 S1 O1 Cs1 104.97(17) 2_565 . . . ?
Cs1 S1 O1 Cs1 -39.5(3) 1_565 . . 2_565 ?
Cs1 S1 O2 Cs1 -127.6(3) 1_565 . . . ?
Cs1 S1 O2 Cs1 180.000(0) 2_565 . . 2_564 ?
Cs1 S1 O2 Cs1 127.6(3) . . . 1_565 ?
Cs1 S1 O2 Cs1 116.22(13) 1_565 . . 2_564 ?
Cs1 S1 O2 Cs1 -63.78(13) 2_565 . . . ?
Cs1 S1 O2 Cs1 63.78(13) 2_565 . . 1_565 ?
Cs1 S1 O2 Cs1 -116.22(13) . . . 2_564 ?
O1 S1 O1 Cs1 132.6(2) 7_575 . . . ?
O1 S1 O1 Cs1 27.6(4) 7_575 . . 2_565 ?
O1 S1 O2 Cs1 -132.4(2) 7_575 . . . ?
O1 S1 O2 Cs1 111.4(2) 7_575 . . 2_564 ?
O1 S1 O2 Cs1 -4.9(3) 7_575 . . 1_565 ?
O1 S1 O2 Cs1 4.9(3) . . . . ?
O1 S1 O2 Cs1 132.4(2) . . . 1_565 ?
O1 S1 O2 Cs1 -111.4(2) . . . 2_564 ?
O2 S1 O1 Cs1 -5.0(3) . . . . ?
O2 S1 O1 Cs1 -109.9(3) . . . 2_565 ?
N1 S1 O1 Cs1 -115.4(2) . . . . ?
N1 S1 O1 Cs1 139.6(2) . . . 2_565 ?
N1 S1 O2 Cs1 -116.22(13) . . . 1_565 ?
N1 S1 O2 Cs1 116.22(13) . . . . ?
N1 S1 O2 Cs1 0.000(1) . . . 2_564 ?

_olex2_submission_special_instructions 'No special instructions were received'
