# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 
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# 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. 
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data_12-r-12001
_database_code_depnum_ccdc_archive 'CCDC 2380614'
loop_
_audit_author_name
_audit_author_address
'qixian ren'
;China academy of sciences Xinjiang institute of physics and chemistry
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_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         'Ba Rb4 Sb2 Se8'
_chemical_formula_sum            'Ba Rb4 Sb2 Se8'
_chemical_formula_weight         1354.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   20.1877(10)
_cell_length_b                   9.7124(4)
_cell_length_c                   10.7820(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2114.04(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      27.415
_cell_measurement_theta_min      3.470
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    27.279
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.7531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull blackish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11916
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.471
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_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           1.4
_diffrn_source_power             0.07
_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                1173
_reflns_number_total             1270
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00056(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   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.113
_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)+(0.0071P)²+22.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0501
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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 0.42013(4) 0.11700(7) 0.500000 0.03293(18) Uani 1 2 d S T P . .
Rb2 Rb 0.24775(5) 1.000000 0.750000 0.0505(2) Uani 1 2 d S T P . .
Ba1 Ba 0.500000 0.500000 0.750000 0.02053(13) Uani 1 4 d S T P . .
Sb1 Sb 0.36868(2) 0.70572(4) 0.500000 0.01618(11) Uani 1 2 d S T P . .
Se1 Se 0.42264(3) 0.80852(5) 0.68177(5) 0.03266(15) Uani 1 1 d . . . . .
Se2 Se 0.39671(3) 0.45784(7) 0.500000 0.02514(16) Uani 1 2 d S T P . .
Se3 Se 0.24892(4) 0.75055(8) 0.500000 0.03307(18) Uani 1 2 d S T 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 Rb1 3.9452(15) 9_656 ?
Rb1 Rb2 4.5461(10) 10_546 ?
Rb1 Rb2 4.5461(10) 1_545 ?
Rb1 Sb1 4.1273(8) 1_545 ?
Rb1 Se1 3.5806(8) 1_545 ?
Rb1 Se1 3.5806(8) 10_546 ?
Rb1 Se1 3.5069(5) 15_564 ?
Rb1 Se1 3.7999(9) 2_665 ?
Rb1 Se1 3.7999(9) 9_666 ?
Rb1 Se1 3.5069(5) 8_456 ?
Rb1 Se2 3.3440(10) . ?
Rb1 Se3 3.6509(11) 3_546 ?
Rb2 Sb1 4.0966(7) 3_556 ?
Rb2 Sb1 4.0966(7) 13_566 ?
Rb2 Se1 4.0578(11) . ?
Rb2 Se1 4.0578(11) 8_466 ?
Rb2 Se2 3.9923(9) 13_566 ?
Rb2 Se2 3.9923(9) 3_556 ?
Rb2 Se3 3.6244(6) 15_575 ?
Rb2 Se3 3.6321(6) 13_566 ?
Rb2 Se3 3.6321(6) 3_556 ?
Rb2 Se3 3.6243(6) . ?
Ba1 Se1 3.4582(5) . ?
Ba1 Se1 3.4581(5) 8_456 ?
Ba1 Se1 3.4581(5) 7_546 ?
Ba1 Se1 3.4581(5) 2_665 ?
Ba1 Se2 3.4323(4) 7_546 ?
Ba1 Se2 3.4323(4) 15_565 ?
Ba1 Se2 3.4323(4) 9_666 ?
Ba1 Se2 3.4324(4) . ?
Sb1 Se1 2.4545(5) 10_556 ?
Sb1 Se1 2.4545(5) . ?
Sb1 Se2 2.4732(7) . ?
Sb1 Se3 2.4565(8) . ?

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
Rb1 Rb1 Rb2 118.80(2) 9_656 10_546 ?
Rb1 Rb1 Rb2 118.80(2) 9_656 1_545 ?
Rb1 Rb1 Sb1 69.40(2) 9_656 1_545 ?
Rb2 Rb1 Rb2 72.729(19) 10_546 1_545 ?
Sb1 Rb1 Rb2 64.243(11) 1_545 10_546 ?
Sb1 Rb1 Rb2 64.243(11) 1_545 1_545 ?
Se1 Rb1 Rb1 96.144(16) 8_456 9_656 ?
Se1 Rb1 Rb1 55.032(18) 2_665 9_656 ?
Se1 Rb1 Rb1 60.422(18) 10_546 9_656 ?
Se1 Rb1 Rb1 96.144(16) 15_564 9_656 ?
Se1 Rb1 Rb1 55.032(18) 9_666 9_656 ?
Se1 Rb1 Rb1 60.422(18) 1_545 9_656 ?
Se1 Rb1 Rb2 58.836(13) 15_564 10_546 ?
Se1 Rb1 Rb2 130.00(2) 15_564 1_545 ?
Se1 Rb1 Rb2 173.125(19) 9_666 1_545 ?
Se1 Rb1 Rb2 58.475(14) 1_545 1_545 ?
Se1 Rb1 Rb2 97.250(18) 10_546 1_545 ?
Se1 Rb1 Rb2 130.00(2) 8_456 10_546 ?
Se1 Rb1 Rb2 112.408(11) 2_665 1_545 ?
Se1 Rb1 Rb2 112.408(11) 9_666 10_546 ?
Se1 Rb1 Rb2 58.836(13) 8_456 1_545 ?
Se1 Rb1 Rb2 97.250(18) 1_545 10_546 ?
Se1 Rb1 Rb2 173.125(19) 2_665 10_546 ?
Se1 Rb1 Rb2 58.475(14) 10_546 10_546 ?
Se1 Rb1 Sb1 36.265(11) 1_545 1_545 ?
Se1 Rb1 Sb1 36.265(11) 10_546 1_545 ?
Se1 Rb1 Sb1 101.729(14) 15_564 1_545 ?
Se1 Rb1 Sb1 113.232(17) 2_665 1_545 ?
Se1 Rb1 Sb1 101.729(14) 8_456 1_545 ?
Se1 Rb1 Sb1 113.232(17) 9_666 1_545 ?
Se1 Rb1 Se1 156.13(3) 8_456 15_564 ?
Se1 Rb1 Se1 116.95(2) 15_564 2_665 ?
Se1 Rb1 Se1 56.224(17) 15_564 9_666 ?
Se1 Rb1 Se1 135.067(19) 8_456 10_546 ?
Se1 Rb1 Se1 82.251(17) 1_545 2_665 ?
Se1 Rb1 Se1 68.708(14) 15_564 10_546 ?
Se1 Rb1 Se1 56.224(17) 8_456 2_665 ?
Se1 Rb1 Se1 68.708(14) 8_456 1_545 ?
Se1 Rb1 Se1 115.45(2) 10_546 2_665 ?
Se1 Rb1 Se1 135.067(19) 15_564 1_545 ?
Se1 Rb1 Se1 116.95(2) 8_456 9_666 ?
Se1 Rb1 Se1 66.37(2) 10_546 1_545 ?
Se1 Rb1 Se1 82.251(17) 10_546 9_666 ?
Se1 Rb1 Se1 115.45(2) 1_545 9_666 ?
Se1 Rb1 Se1 62.10(2) 2_665 9_666 ?
Se1 Rb1 Se3 86.573(16) 15_564 3_546 ?
Se1 Rb1 Se3 86.573(16) 8_456 3_546 ?
Se1 Rb1 Se3 108.09(2) 1_545 3_546 ?
Se1 Rb1 Se3 108.09(2) 10_546 3_546 ?
Se2 Rb1 Rb1 133.30(4) . 9_656 ?
Se2 Rb1 Rb2 98.004(18) . 1_545 ?
Se2 Rb1 Rb2 98.004(18) . 10_546 ?
Se2 Rb1 Sb1 157.30(3) . 1_545 ?
Se2 Rb1 Se1 85.96(2) . 2_665 ?
Se2 Rb1 Se1 78.337(14) . 15_564 ?
Se2 Rb1 Se1 146.137(11) . 1_545 ?
Se2 Rb1 Se1 85.96(2) . 9_666 ?
Se2 Rb1 Se1 146.137(11) . 10_546 ?
Se2 Rb1 Se1 78.337(14) . 8_456 ?
Se2 Rb1 Se3 61.06(2) . 3_546 ?
Se3 Rb1 Rb1 165.64(4) 3_546 9_656 ?
Se3 Rb1 Rb2 51.190(14) 3_546 10_546 ?
Se3 Rb1 Rb2 51.190(14) 3_546 1_545 ?
Se3 Rb1 Sb1 96.24(2) 3_546 1_545 ?
Se3 Rb1 Se1 135.494(19) 3_546 9_666 ?
Se3 Rb1 Se1 135.494(19) 3_546 2_665 ?
Rb1 Rb2 Rb1 80.10(2) 15_565 1_565 ?
Sb1 Rb2 Rb1 162.03(2) 3_556 15_565 ?
Sb1 Rb2 Rb1 85.822(10) 13_566 15_565 ?
Sb1 Rb2 Rb1 162.03(2) 13_566 1_565 ?
Sb1 Rb2 Rb1 85.822(10) 3_556 1_565 ?
Sb1 Rb2 Sb1 109.98(3) 3_556 13_566 ?
Se1 Rb2 Rb1 47.692(14) 8_466 1_565 ?
Se1 Rb2 Rb1 48.778(15) . 1_565 ?
Se1 Rb2 Rb1 47.692(14) . 15_565 ?
Se1 Rb2 Rb1 48.779(16) 8_466 15_565 ?
Se1 Rb2 Sb1 127.119(12) . 3_556 ?
Se1 Rb2 Sb1 113.264(12) . 13_566 ?
Se1 Rb2 Sb1 127.119(12) 8_466 13_566 ?
Se1 Rb2 Sb1 113.264(11) 8_466 3_556 ?
Se1 Rb2 Se1 59.06(2) 8_466 . ?
Se2 Rb2 Rb1 159.047(13) 3_556 15_565 ?
Se2 Rb2 Rb1 100.631(10) 3_556 1_565 ?
Se2 Rb2 Rb1 100.631(10) 13_566 15_565 ?
Se2 Rb2 Rb1 159.047(13) 13_566 1_565 ?
Se2 Rb2 Sb1 88.57(2) 3_556 13_566 ?
Se2 Rb2 Sb1 88.57(2) 13_566 3_556 ?
Se2 Rb2 Sb1 35.576(12) 13_566 13_566 ?
Se2 Rb2 Sb1 35.576(12) 3_556 3_556 ?
Se2 Rb2 Se1 117.788(11) 3_556 . ?
Se2 Rb2 Se1 117.788(11) 13_566 8_466 ?
Se2 Rb2 Se1 143.612(12) 3_556 8_466 ?
Se2 Rb2 Se1 143.612(12) 13_566 . ?
Se2 Rb2 Se2 86.14(2) 3_556 13_566 ?
Se3 Rb2 Rb1 105.60(2) . 15_565 ?
Se3 Rb2 Rb1 126.39(3) 13_566 1_565 ?
Se3 Rb2 Rb1 51.561(16) 13_566 15_565 ?
Se3 Rb2 Rb1 73.806(17) . 1_565 ?
Se3 Rb2 Rb1 126.39(3) 3_556 15_565 ?
Se3 Rb2 Rb1 105.60(2) 15_575 1_565 ?
Se3 Rb2 Rb1 51.561(16) 3_556 1_565 ?
Se3 Rb2 Rb1 73.807(17) 15_575 15_565 ?
Se3 Rb2 Sb1 80.818(14) . 3_556 ?
Se3 Rb2 Sb1 80.817(14) 15_575 13_566 ?
Se3 Rb2 Sb1 36.442(13) 13_566 13_566 ?
Se3 Rb2 Sb1 99.617(16) 15_575 3_556 ?
Se3 Rb2 Sb1 145.66(3) 3_556 13_566 ?
Se3 Rb2 Sb1 36.442(13) 3_556 3_556 ?
Se3 Rb2 Sb1 145.66(3) 13_566 3_556 ?
Se3 Rb2 Sb1 99.618(16) . 13_566 ?
Se3 Rb2 Se1 115.82(3) . 8_466 ?
Se3 Rb2 Se1 63.456(16) . . ?
Se3 Rb2 Se1 79.126(18) 13_566 . ?
Se3 Rb2 Se1 115.82(3) 15_575 . ?
Se3 Rb2 Se1 99.00(2) 3_556 . ?
Se3 Rb2 Se1 79.126(18) 3_556 8_466 ?
Se3 Rb2 Se1 99.00(2) 13_566 8_466 ?
Se3 Rb2 Se1 63.456(16) 15_575 8_466 ?
Se3 Rb2 Se2 65.240(15) 13_566 13_566 ?
Se3 Rb2 Se2 55.534(16) . 3_556 ?
Se3 Rb2 Se2 116.48(2) 3_556 13_566 ?
Se3 Rb2 Se2 125.13(3) 15_575 3_556 ?
Se3 Rb2 Se2 55.533(16) 15_575 13_566 ?
Se3 Rb2 Se2 65.240(15) 3_556 3_556 ?
Se3 Rb2 Se2 116.48(2) 13_566 3_556 ?
Se3 Rb2 Se2 125.13(3) . 13_566 ?
Se3 Rb2 Se3 179.25(4) . 15_575 ?
Se3 Rb2 Se3 177.88(4) 3_556 13_566 ?
Se3 Rb2 Se3 84.019(4) 15_575 13_566 ?
Se3 Rb2 Se3 84.019(4) . 3_556 ?
Se3 Rb2 Se3 95.967(4) . 13_566 ?
Se3 Rb2 Se3 95.967(4) 15_575 3_556 ?
Rb1 Ba1 Rb1 141.318(18) . 15_565 ?
Rb1 Ba1 Rb1 141.318(18) 9_666 7_546 ?
Rb1 Ba1 Rb1 80.354(13) . 7_546 ?
Rb1 Ba1 Rb1 112.764(10) . 9_666 ?
Rb1 Ba1 Rb1 80.354(13) 15_565 9_666 ?
Rb1 Ba1 Rb1 112.764(10) 15_565 7_546 ?
Se1 Ba1 Rb1 158.339(10) 7_546 . ?
Se1 Ba1 Rb1 158.340(10) 8_456 9_666 ?
Se1 Ba1 Rb1 50.932(13) 8_456 7_546 ?
Se1 Ba1 Rb1 46.066(10) 8_456 . ?
Se1 Ba1 Rb1 50.931(14) . 9_666 ?
Se1 Ba1 Rb1 50.932(13) 2_665 . ?
Se1 Ba1 Rb1 158.340(10) . 7_546 ?
Se1 Ba1 Rb1 113.247(12) . . ?
Se1 Ba1 Rb1 113.247(12) 2_665 9_666 ?
Se1 Ba1 Rb1 50.932(14) 7_546 15_565 ?
Se1 Ba1 Rb1 113.247(12) 7_546 7_546 ?
Se1 Ba1 Rb1 113.247(12) 8_456 15_565 ?
Se1 Ba1 Rb1 46.065(10) 2_665 7_546 ?
Se1 Ba1 Rb1 46.065(10) . 15_565 ?
Se1 Ba1 Rb1 46.065(10) 7_546 9_666 ?
Se1 Ba1 Rb1 158.340(10) 2_665 15_565 ?
Se1 Ba1 Se1 59.894(18) 7_546 . ?
Se1 Ba1 Se1 155.436(17) 7_546 8_456 ?
Se1 Ba1 Se1 59.895(18) 8_456 2_665 ?
Se1 Ba1 Se1 126.31(2) 8_456 . ?
Se1 Ba1 Se1 155.436(17) 2_665 . ?
Se1 Ba1 Se1 126.31(2) 7_546 2_665 ?
Se2 Ba1 Rb1 43.353(13) . . ?
Se2 Ba1 Rb1 43.353(13) 9_666 9_666 ?
Se2 Ba1 Rb1 81.810(12) 15_565 7_546 ?
Se2 Ba1 Rb1 81.810(12) 7_546 15_565 ?
Se2 Ba1 Rb1 108.951(13) 15_565 . ?
Se2 Ba1 Rb1 43.353(13) 15_565 15_565 ?
Se2 Ba1 Rb1 81.810(12) 9_666 . ?
Se2 Ba1 Rb1 123.014(13) 9_666 15_565 ?
Se2 Ba1 Rb1 81.810(12) . 9_666 ?
Se2 Ba1 Rb1 123.014(13) . 7_546 ?
Se2 Ba1 Rb1 43.353(13) 7_546 7_546 ?
Se2 Ba1 Rb1 123.014(13) 7_546 . ?
Se2 Ba1 Rb1 108.950(13) 9_666 7_546 ?
Se2 Ba1 Rb1 108.950(13) 7_546 9_666 ?
Se2 Ba1 Rb1 123.014(13) 15_565 9_666 ?
Se2 Ba1 Rb1 108.950(13) . 15_565 ?
Se2 Ba1 Se1 123.009(13) . 7_546 ?
Se2 Ba1 Se1 90.225(14) 15_565 7_546 ?
Se2 Ba1 Se1 90.225(14) . 2_665 ?
Se2 Ba1 Se1 90.224(14) 9_666 . ?
Se2 Ba1 Se1 123.009(13) 7_546 . ?
Se2 Ba1 Se1 70.243(13) . . ?
Se2 Ba1 Se1 70.243(14) 7_546 7_546 ?
Se2 Ba1 Se1 77.839(14) . 8_456 ?
Se2 Ba1 Se1 70.242(14) 15_565 8_456 ?
Se2 Ba1 Se1 77.840(14) 15_565 . ?
Se2 Ba1 Se1 70.242(13) 9_666 2_665 ?
Se2 Ba1 Se1 77.839(14) 7_546 2_665 ?
Se2 Ba1 Se1 77.839(14) 9_666 7_546 ?
Se2 Ba1 Se1 123.009(13) 15_565 2_665 ?
Se2 Ba1 Se1 90.225(14) 7_546 8_456 ?
Se2 Ba1 Se1 123.009(13) 9_666 8_456 ?
Se2 Ba1 Se2 76.499(18) 9_666 . ?
Se2 Ba1 Se2 166.30(2) 7_546 . ?
Se2 Ba1 Se2 166.30(2) 15_565 9_666 ?
Se2 Ba1 Se2 105.185(19) 7_546 9_666 ?
Se2 Ba1 Se2 76.499(18) 7_546 15_565 ?
Se2 Ba1 Se2 105.184(19) 15_565 . ?
Rb2 Sb1 Rb1 128.056(9) 13_566 1_565 ?
Rb2 Sb1 Rb1 128.056(9) 6_564 1_565 ?
Rb2 Sb1 Rb2 82.292(16) 6_564 13_566 ?
Se1 Sb1 Rb1 59.646(15) 10_556 1_565 ?
Se1 Sb1 Rb1 59.645(15) . 1_565 ?
Se1 Sb1 Rb2 85.850(16) 10_556 6_564 ?
Se1 Sb1 Rb2 168.074(19) . 6_564 ?
Se1 Sb1 Rb2 85.851(16) . 13_566 ?
Se1 Sb1 Rb2 168.073(19) 10_556 13_566 ?
Se1 Sb1 Se1 105.97(3) 10_556 . ?
Se1 Sb1 Se2 107.121(18) 10_556 . ?
Se1 Sb1 Se2 107.121(18) . . ?
Se1 Sb1 Se3 111.39(2) 10_556 . ?
Se1 Sb1 Se3 111.39(2) . . ?
Se2 Sb1 Rb1 152.20(2) . 1_565 ?
Se2 Sb1 Rb2 69.909(15) . 6_564 ?
Se2 Sb1 Rb2 69.909(15) . 13_566 ?
Se3 Sb1 Rb1 94.37(2) . 1_565 ?
Se3 Sb1 Rb2 61.432(19) . 6_564 ?
Se3 Sb1 Rb2 61.432(19) . 13_566 ?
Se3 Sb1 Se2 113.44(3) . . ?
Rb1 Se1 Rb1 64.55(2) 1_565 9_666 ?
Rb1 Se1 Rb1 118.518(17) 15_565 9_666 ?
Rb1 Se1 Rb1 111.268(14) 15_565 1_565 ?
Rb1 Se1 Rb2 137.144(18) 9_666 . ?
Rb1 Se1 Rb2 72.746(15) 1_565 . ?
Rb1 Se1 Rb2 73.471(17) 15_565 . ?
Ba1 Se1 Rb1 88.690(16) . 15_565 ?
Ba1 Se1 Rb1 84.114(16) . 9_666 ?
Ba1 Se1 Rb1 147.98(2) . 1_565 ?
Ba1 Se1 Rb2 138.720(17) . . ?
Sb1 Se1 Rb1 84.089(18) . 1_565 ?
Sb1 Se1 Rb1 149.17(3) . 15_565 ?
Sb1 Se1 Rb1 92.083(19) . 9_666 ?
Sb1 Se1 Rb2 86.847(19) . . ?
Sb1 Se1 Ba1 91.023(17) . . ?
Rb1 Se2 Rb2 101.818(16) . 13_566 ?
Rb1 Se2 Rb2 101.818(16) . 6_564 ?
Rb1 Se2 Ba1 91.846(16) . . ?
Rb1 Se2 Ba1 91.846(16) . 9_666 ?
Rb2 Se2 Rb2 84.94(2) 6_564 13_566 ?
Ba1 Se2 Rb2 164.104(19) 9_666 13_566 ?
Ba1 Se2 Rb2 164.104(19) . 6_564 ?
Ba1 Se2 Rb2 84.336(11) . 13_566 ?
Ba1 Se2 Rb2 84.336(11) 9_666 6_564 ?
Ba1 Se2 Ba1 103.500(18) . 9_666 ?
Sb1 Se2 Rb1 174.90(3) . . ?
Sb1 Se2 Rb2 74.514(15) . 6_564 ?
Sb1 Se2 Rb2 74.514(15) . 13_566 ?
Sb1 Se2 Ba1 91.312(16) . . ?
Sb1 Se2 Ba1 91.312(16) . 9_666 ?
Rb2 Se3 Rb1 103.38(2) 10_556 3_556 ?
Rb2 Se3 Rb1 103.38(2) . 3_556 ?
Rb2 Se3 Rb1 77.25(2) 6_564 3_556 ?
Rb2 Se3 Rb1 77.25(2) 13_566 3_556 ?
Rb2 Se3 Rb2 179.30(2) . 6_564 ?
Rb2 Se3 Rb2 84.033(4) 10_556 6_564 ?
Rb2 Se3 Rb2 96.10(2) . 10_556 ?
Rb2 Se3 Rb2 95.827(19) 6_564 13_566 ?
Rb2 Se3 Rb2 179.30(2) 10_556 13_566 ?
Rb2 Se3 Rb2 84.033(4) . 13_566 ?
Sb1 Se3 Rb1 148.98(3) . 3_556 ?
Sb1 Se3 Rb2 97.18(3) . . ?
Sb1 Se3 Rb2 97.18(3) . 10_556 ?
Sb1 Se3 Rb2 82.13(2) . 13_566 ?
Sb1 Se3 Rb2 82.13(2) . 6_564 ?

_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_12-r-11-longtime
_database_code_depnum_ccdc_archive 'CCDC 2380615'
loop_
_audit_author_name
_audit_author_address
'qixian ren'
;China academy of sciences Xinjiang institute of physics and chemistry
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_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         'Ba Cs4 Sb2 Se8'
_chemical_formula_sum            'Ba Cs4 Sb2 Se8'
_chemical_formula_weight         1544.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   20.2919(12)
_cell_length_b                   9.9957(6)
_cell_length_c                   11.0708(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2245.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      3.402
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    23.458
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.5374.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26206
_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         27.492
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                1290
_reflns_number_total             1364
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00125(4)
_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   1.181
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0163
_refine_ls_restrained_S_all      1.181
_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)+(0.0023P)²+8.4749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0347
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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 0.58294(2) 0.11562(3) 0.500000 0.03010(9) Uani 1 2 d S T P . .
Cs2 Cs 0.74438(2) 0.500000 0.250000 0.04374(11) Uani 1 2 d S T P . .
Ba1 Ba 0.500000 0.500000 0.250000 0.02078(9) Uani 1 4 d S T P . .
Sb1 Sb 0.62933(2) 0.70317(3) 0.500000 0.01689(8) Uani 1 2 d S T P . .
Se1 Se 0.57604(2) 0.79777(4) 0.31981(3) 0.03073(10) Uani 1 1 d . . . . .
Se2 Se 0.60306(2) 0.46130(5) 0.500000 0.02542(12) Uani 1 2 d S T P . .
Se3 Se 0.74785(2) 0.75298(6) 0.500000 0.03076(12) Uani 1 2 d S T 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 Cs1 4.0833(6) 9_656 ?
Cs1 Cs2 4.6123(5) 6_655 ?
Cs1 Cs2 4.6123(5) 13_655 ?
Cs1 Sb1 4.2289(5) 1_545 ?
Cs1 Se1 3.7541(5) 1_545 ?
Cs1 Se1 3.6475(4) 8_455 ?
Cs1 Se1 3.8906(5) 9_666 ?
Cs1 Se1 3.7541(5) 10_546 ?
Cs1 Se1 3.8906(5) 2_665 ?
Cs1 Se1 3.6475(4) 15_565 ?
Cs1 Se2 3.4794(6) . ?
Cs1 Se3 3.6978(6) 3_646 ?
Cs2 Sb1 4.1514(3) 15_564 ?
Cs2 Sb1 4.1514(3) . ?
Cs2 Se1 4.2382(6) 12_755 ?
Cs2 Se1 4.2382(6) 13_665 ?
Cs2 Se2 4.0041(5) . ?
Cs2 Se2 4.0041(5) 15_564 ?
Cs2 Se3 3.7124(4) 13_665 ?
Cs2 Se3 3.7124(4) 3_646 ?
Cs2 Se3 3.7496(4) . ?
Cs2 Se3 3.7496(4) 15_564 ?
Ba1 Se1 3.4406(4) 8_455 ?
Ba1 Se1 3.4406(4) 7_545 ?
Ba1 Se1 3.4406(4) 2_665 ?
Ba1 Se1 3.4406(4) . ?
Ba1 Se2 3.4904(3) . ?
Ba1 Se2 3.4905(3) 9_666 ?
Ba1 Se2 3.4905(3) 7_545 ?
Ba1 Se2 3.4905(3) 15_564 ?
Sb1 Se1 2.4583(4) 10_556 ?
Sb1 Se1 2.4583(4) . ?
Sb1 Se2 2.4757(6) . ?
Sb1 Se3 2.4560(6) . ?

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
Cs1 Cs1 Cs2 118.975(9) 9_656 13_655 ?
Cs1 Cs1 Cs2 118.975(9) 9_656 6_655 ?
Cs1 Cs1 Sb1 68.386(9) 9_656 1_545 ?
Cs2 Cs1 Cs2 73.750(9) 6_655 13_655 ?
Sb1 Cs1 Cs2 65.582(5) 1_545 13_655 ?
Sb1 Cs1 Cs2 65.582(5) 1_545 6_655 ?
Se1 Cs1 Cs1 95.895(8) 15_565 9_656 ?
Se1 Cs1 Cs1 56.109(9) 2_665 9_656 ?
Se1 Cs1 Cs1 56.109(9) 9_666 9_656 ?
Se1 Cs1 Cs1 95.895(8) 8_455 9_656 ?
Se1 Cs1 Cs1 59.349(9) 1_545 9_656 ?
Se1 Cs1 Cs1 59.349(9) 10_546 9_656 ?
Se1 Cs1 Cs2 59.828(8) 1_545 13_655 ?
Se1 Cs1 Cs2 132.153(10) 15_565 13_655 ?
Se1 Cs1 Cs2 173.403(8) 9_666 13_655 ?
Se1 Cs1 Cs2 60.407(8) 15_565 6_655 ?
Se1 Cs1 Cs2 60.407(8) 8_455 13_655 ?
Se1 Cs1 Cs2 112.210(7) 2_665 13_655 ?
Se1 Cs1 Cs2 97.768(9) 10_546 13_655 ?
Se1 Cs1 Cs2 173.403(8) 2_665 6_655 ?
Se1 Cs1 Cs2 97.768(9) 1_545 6_655 ?
Se1 Cs1 Cs2 112.210(7) 9_666 6_655 ?
Se1 Cs1 Cs2 59.828(8) 10_546 6_655 ?
Se1 Cs1 Cs2 132.153(10) 8_455 6_655 ?
Se1 Cs1 Sb1 35.238(6) 10_546 1_545 ?
Se1 Cs1 Sb1 35.238(6) 1_545 1_545 ?
Se1 Cs1 Sb1 103.883(8) 8_455 1_545 ?
Se1 Cs1 Sb1 113.673(9) 2_665 1_545 ?
Se1 Cs1 Sb1 113.673(9) 9_666 1_545 ?
Se1 Cs1 Sb1 103.883(8) 15_565 1_545 ?
Se1 Cs1 Se1 54.383(11) 15_565 9_666 ?
Se1 Cs1 Se1 71.556(10) 8_455 1_545 ?
Se1 Cs1 Se1 114.398(10) 15_565 2_665 ?
Se1 Cs1 Se1 114.398(10) 8_455 9_666 ?
Se1 Cs1 Se1 135.663(10) 8_455 10_546 ?
Se1 Cs1 Se1 115.458(10) 1_545 9_666 ?
Se1 Cs1 Se1 135.663(10) 15_565 1_545 ?
Se1 Cs1 Se1 83.391(10) 10_546 9_666 ?
Se1 Cs1 Se1 83.391(10) 1_545 2_665 ?
Se1 Cs1 Se1 61.695(12) 2_665 9_666 ?
Se1 Cs1 Se1 64.200(13) 1_545 10_546 ?
Se1 Cs1 Se1 152.176(15) 15_565 8_455 ?
Se1 Cs1 Se1 54.383(11) 8_455 2_665 ?
Se1 Cs1 Se1 115.458(10) 10_546 2_665 ?
Se1 Cs1 Se1 71.556(10) 15_565 10_546 ?
Se1 Cs1 Se3 86.992(8) 8_455 3_646 ?
Se1 Cs1 Se3 86.992(8) 15_565 3_646 ?
Se2 Cs1 Cs1 131.213(15) . 9_656 ?
Se2 Cs1 Cs2 99.190(9) . 13_655 ?
Se2 Cs1 Cs2 99.190(9) . 6_655 ?
Se2 Cs1 Sb1 160.400(13) . 1_545 ?
Se2 Cs1 Se1 82.895(11) . 9_666 ?
Se2 Cs1 Se1 147.654(7) . 1_545 ?
Se2 Cs1 Se1 147.654(7) . 10_546 ?
Se2 Cs1 Se1 76.632(8) . 15_565 ?
Se2 Cs1 Se1 82.895(11) . 2_665 ?
Se2 Cs1 Se1 76.632(8) . 8_455 ?
Se2 Cs1 Se3 61.466(13) . 3_646 ?
Se3 Cs1 Cs1 167.321(16) 3_646 9_656 ?
Se3 Cs1 Cs2 52.241(8) 3_646 13_655 ?
Se3 Cs1 Cs2 52.241(8) 3_646 6_655 ?
Se3 Cs1 Sb1 98.935(12) 3_646 1_545 ?
Se3 Cs1 Se1 110.419(12) 3_646 1_545 ?
Se3 Cs1 Se1 133.417(11) 3_646 9_666 ?
Se3 Cs1 Se1 110.419(12) 3_646 10_546 ?
Se3 Cs1 Se1 133.417(11) 3_646 2_665 ?
Cs1 Cs2 Cs1 81.125(10) 3_656 13_655 ?
Sb1 Cs2 Cs1 84.524(6) 15_564 13_655 ?
Sb1 Cs2 Cs1 161.775(9) . 13_655 ?
Sb1 Cs2 Cs1 84.524(6) . 3_656 ?
Sb1 Cs2 Cs1 161.775(9) 15_564 3_656 ?
Sb1 Cs2 Sb1 111.565(12) . 15_564 ?
Sb1 Cs2 Se1 111.823(8) . 13_665 ?
Sb1 Cs2 Se1 126.531(7) . 12_755 ?
Sb1 Cs2 Se1 126.531(7) 15_564 13_665 ?
Sb1 Cs2 Se1 111.824(8) 15_564 12_755 ?
Se1 Cs2 Cs1 48.449(7) 12_755 13_655 ?
Se1 Cs2 Cs1 49.977(8) 12_755 3_656 ?
Se1 Cs2 Cs1 48.449(7) 13_665 3_656 ?
Se1 Cs2 Cs1 49.977(8) 13_665 13_655 ?
Se1 Cs2 Se1 61.409(12) 13_665 12_755 ?
Se2 Cs2 Cs1 98.829(7) 15_564 13_655 ?
Se2 Cs2 Cs1 159.169(8) . 13_655 ?
Se2 Cs2 Cs1 159.169(8) 15_564 3_656 ?
Se2 Cs2 Cs1 98.830(7) . 3_656 ?
Se2 Cs2 Sb1 90.622(10) 15_564 . ?
Se2 Cs2 Sb1 35.284(8) 15_564 15_564 ?
Se2 Cs2 Sb1 35.285(8) . . ?
Se2 Cs2 Sb1 90.621(10) . 15_564 ?
Se2 Cs2 Se1 141.987(8) . 13_665 ?
Se2 Cs2 Se1 141.987(8) 15_564 12_755 ?
Se2 Cs2 Se1 116.338(8) . 12_755 ?
Se2 Cs2 Se1 116.337(8) 15_564 13_665 ?
Se2 Cs2 Se2 88.523(14) 15_564 . ?
Se3 Cs2 Cs1 104.387(10) 3_646 13_655 ?
Se3 Cs2 Cs1 126.700(12) . 13_655 ?
Se3 Cs2 Cs1 71.762(9) 3_646 3_656 ?
Se3 Cs2 Cs1 71.762(9) 13_665 13_655 ?
Se3 Cs2 Cs1 51.230(9) . 3_656 ?
Se3 Cs2 Cs1 51.229(9) 15_564 13_655 ?
Se3 Cs2 Cs1 126.699(12) 15_564 3_656 ?
Se3 Cs2 Cs1 104.387(10) 13_665 3_656 ?
Se3 Cs2 Sb1 81.500(8) 3_646 . ?
Se3 Cs2 Sb1 81.500(8) 13_665 15_564 ?
Se3 Cs2 Sb1 35.765(8) 15_564 15_564 ?
Se3 Cs2 Sb1 101.277(9) 13_665 . ?
Se3 Cs2 Sb1 146.365(14) . 15_564 ?
Se3 Cs2 Sb1 146.367(14) 15_564 . ?
Se3 Cs2 Sb1 101.277(10) 3_646 15_564 ?
Se3 Cs2 Sb1 35.763(8) . . ?
Se3 Cs2 Se1 60.682(10) 13_665 13_665 ?
Se3 Cs2 Se1 99.840(11) . 12_755 ?
Se3 Cs2 Se1 78.273(10) 15_564 12_755 ?
Se3 Cs2 Se1 78.274(10) . 13_665 ?
Se3 Cs2 Se1 60.682(10) 3_646 12_755 ?
Se3 Cs2 Se1 99.839(11) 15_564 13_665 ?
Se3 Cs2 Se1 114.624(13) 13_665 12_755 ?
Se3 Cs2 Se1 114.624(13) 3_646 13_665 ?
Se3 Cs2 Se2 56.689(10) 13_665 15_564 ?
Se3 Cs2 Se2 127.587(13) 13_665 . ?
Se3 Cs2 Se2 117.293(12) 15_564 . ?
Se3 Cs2 Se2 117.293(12) . 15_564 ?
Se3 Cs2 Se2 64.431(10) . . ?
Se3 Cs2 Se2 64.432(10) 15_564 15_564 ?
Se3 Cs2 Se2 56.689(10) 3_646 . ?
Se3 Cs2 Se2 127.588(13) 3_646 15_564 ?
Se3 Cs2 Se3 177.84(2) . 15_564 ?
Se3 Cs2 Se3 95.795(4) 13_665 . ?
Se3 Cs2 Se3 84.114(5) 13_665 15_564 ?
Se3 Cs2 Se3 175.13(2) 3_646 13_665 ?
Se3 Cs2 Se3 95.794(4) 3_646 15_564 ?
Se3 Cs2 Se3 84.113(4) 3_646 . ?
Cs1 Ba1 Cs1 80.268(7) . 7_545 ?
Cs2 Ba1 Cs1 109.567(4) . 7_545 ?
Cs2 Ba1 Cs1 70.433(4) . . ?
Cs2 Ba1 Cs1 109.567(4) 2_665 . ?
Cs2 Ba1 Cs1 70.433(4) 2_665 7_545 ?
Cs2 Ba1 Cs2 180.0 . 2_665 ?
Se1 Ba1 Cs1 159.279(7) . 7_545 ?
Se1 Ba1 Cs1 46.535(7) 2_665 7_545 ?
Se1 Ba1 Cs1 112.799(7) 7_545 7_545 ?
Se1 Ba1 Cs1 46.535(7) 8_455 . ?
Se1 Ba1 Cs1 50.587(8) 8_455 7_545 ?
Se1 Ba1 Cs1 159.279(6) 7_545 . ?
Se1 Ba1 Cs1 112.799(7) . . ?
Se1 Ba1 Cs1 50.586(8) 2_665 . ?
Se1 Ba1 Cs2 116.646(7) 7_545 . ?
Se1 Ba1 Cs2 63.354(7) 7_545 2_665 ?
Se1 Ba1 Cs2 116.646(7) 2_665 . ?
Se1 Ba1 Cs2 63.354(7) . . ?
Se1 Ba1 Cs2 63.354(7) 8_455 . ?
Se1 Ba1 Cs2 63.354(7) 2_665 2_665 ?
Se1 Ba1 Cs2 116.646(7) 8_455 2_665 ?
Se1 Ba1 Cs2 116.646(7) . 2_665 ?
Se1 Ba1 Se1 60.210(13) 7_545 . ?
Se1 Ba1 Se1 126.707(14) 8_455 . ?
Se1 Ba1 Se1 154.040(12) 2_665 . ?
Se1 Ba1 Se1 126.708(14) 2_665 7_545 ?
Se1 Ba1 Se1 154.040(12) 8_455 7_545 ?
Se1 Ba1 Se1 60.209(13) 2_665 8_455 ?
Se1 Ba1 Se2 122.866(9) 7_545 . ?
Se1 Ba1 Se2 89.699(10) . 9_666 ?
Se1 Ba1 Se2 122.866(9) . 7_545 ?
Se1 Ba1 Se2 122.866(9) 8_455 9_666 ?
Se1 Ba1 Se2 89.698(10) 2_665 . ?
Se1 Ba1 Se2 89.699(10) 7_545 15_564 ?
Se1 Ba1 Se2 69.455(10) 2_665 9_666 ?
Se1 Ba1 Se2 79.253(10) . 15_564 ?
Se1 Ba1 Se2 69.455(10) 8_455 15_564 ?
Se1 Ba1 Se2 122.866(9) 2_665 15_564 ?
Se1 Ba1 Se2 79.253(10) 7_545 9_666 ?
Se1 Ba1 Se2 69.455(10) . . ?
Se1 Ba1 Se2 79.253(10) 8_455 . ?
Se1 Ba1 Se2 79.253(10) 2_665 7_545 ?
Se1 Ba1 Se2 89.699(10) 8_455 7_545 ?
Se1 Ba1 Se2 69.455(10) 7_545 7_545 ?
Se2 Ba1 Cs1 43.773(8) . . ?
Se2 Ba1 Cs1 123.548(8) . 7_545 ?
Se2 Ba1 Cs1 81.297(8) 15_564 7_545 ?
Se2 Ba1 Cs1 123.548(8) 7_545 . ?
Se2 Ba1 Cs1 108.708(8) 9_666 7_545 ?
Se2 Ba1 Cs1 81.297(8) 9_666 . ?
Se2 Ba1 Cs1 108.708(8) 15_564 . ?
Se2 Ba1 Cs1 43.774(8) 7_545 7_545 ?
Se2 Ba1 Cs2 53.190(7) 7_545 2_665 ?
Se2 Ba1 Cs2 126.810(7) 9_666 . ?
Se2 Ba1 Cs2 126.810(7) 15_564 2_665 ?
Se2 Ba1 Cs2 53.192(7) . . ?
Se2 Ba1 Cs2 126.808(7) . 2_665 ?
Se2 Ba1 Cs2 53.190(7) 9_666 2_665 ?
Se2 Ba1 Cs2 126.810(7) 7_545 . ?
Se2 Ba1 Cs2 53.190(7) 15_564 . ?
Se2 Ba1 Se2 167.276(15) 9_666 15_564 ?
Se2 Ba1 Se2 106.381(13) 7_545 9_666 ?
Se2 Ba1 Se2 75.079(13) . 9_666 ?
Se2 Ba1 Se2 106.382(13) . 15_564 ?
Se2 Ba1 Se2 75.080(13) 7_545 15_564 ?
Se2 Ba1 Se2 167.276(15) . 7_545 ?
Cs2 Sb1 Cs1 127.020(5) 10_556 1_565 ?
Cs2 Sb1 Cs1 127.020(5) . 1_565 ?
Cs2 Sb1 Cs2 83.624(9) . 10_556 ?
Se1 Sb1 Cs1 61.774(11) . 1_565 ?
Se1 Sb1 Cs1 61.775(11) 10_556 1_565 ?
Se1 Sb1 Cs2 83.946(11) 10_556 10_556 ?
Se1 Sb1 Cs2 167.570(13) . 10_556 ?
Se1 Sb1 Cs2 83.946(11) . . ?
Se1 Sb1 Cs2 167.570(13) 10_556 . ?
Se1 Sb1 Se1 108.48(2) . 10_556 ?
Se1 Sb1 Se2 106.315(13) . . ?
Se1 Sb1 Se2 106.314(13) 10_556 . ?
Se2 Sb1 Cs1 154.701(15) . 1_565 ?
Se2 Sb1 Cs2 69.109(10) . 10_556 ?
Se2 Sb1 Cs2 69.108(10) . . ?
Se3 Sb1 Cs1 91.166(16) . 1_565 ?
Se3 Sb1 Cs2 63.160(11) . 10_556 ?
Se3 Sb1 Cs2 63.161(11) . . ?
Se3 Sb1 Se1 110.658(14) . . ?
Se3 Sb1 Se1 110.658(14) . 10_556 ?
Se3 Sb1 Se2 114.13(2) . . ?
Cs1 Se1 Cs1 108.271(10) 15_564 1_565 ?
Cs1 Se1 Cs1 118.472(11) 15_564 9_666 ?
Cs1 Se1 Cs1 64.543(10) 1_565 9_666 ?
Cs1 Se1 Cs2 71.143(8) 15_564 13_665 ?
Cs1 Se1 Cs2 134.453(11) 9_666 13_665 ?
Cs1 Se1 Cs2 70.194(8) 1_565 13_665 ?
Ba1 Se1 Cs1 86.318(10) . 9_666 ?
Ba1 Se1 Cs1 90.259(10) . 15_564 ?
Ba1 Se1 Cs1 150.254(13) . 1_565 ?
Ba1 Se1 Cs2 139.224(11) . 13_665 ?
Sb1 Se1 Cs1 91.964(13) . 9_666 ?
Sb1 Se1 Cs1 82.988(12) . 1_565 ?
Sb1 Se1 Cs1 149.552(17) . 15_564 ?
Sb1 Se1 Cs2 87.319(12) . 13_665 ?
Sb1 Se1 Ba1 92.681(13) . . ?
Cs1 Se2 Cs2 100.367(10) . . ?
Cs1 Se2 Cs2 100.367(10) . 10_556 ?
Cs1 Se2 Ba1 92.279(10) . . ?
Cs1 Se2 Ba1 92.279(10) . 9_666 ?
Cs2 Se2 Cs2 87.451(14) . 10_556 ?
Ba1 Se2 Cs2 82.548(6) 9_666 10_556 ?
Ba1 Se2 Cs2 165.120(13) . 10_556 ?
Ba1 Se2 Cs2 82.547(6) . . ?
Ba1 Se2 Cs2 165.120(13) 9_666 . ?
Ba1 Se2 Ba1 104.922(13) . 9_666 ?
Sb1 Se2 Cs1 174.30(2) . . ?
Sb1 Se2 Cs2 75.607(10) . . ?
Sb1 Se2 Cs2 75.607(10) . 10_556 ?
Sb1 Se2 Ba1 91.193(11) . 9_666 ?
Sb1 Se2 Ba1 91.193(11) . . ?
Cs1 Se3 Cs2 101.979(12) 3_656 6_665 ?
Cs1 Se3 Cs2 76.529(12) 3_656 10_556 ?
Cs1 Se3 Cs2 101.979(12) 3_656 13_665 ?
Cs1 Se3 Cs2 76.530(12) 3_656 . ?
Cs2 Se3 Cs2 96.410(14) 6_665 13_665 ?
Cs2 Se3 Cs2 178.484(15) 13_665 10_556 ?
Cs2 Se3 Cs2 84.206(5) 6_665 10_556 ?
Cs2 Se3 Cs2 95.146(14) . 10_556 ?
Cs2 Se3 Cs2 178.485(15) 6_665 . ?
Cs2 Se3 Cs2 84.206(5) 13_665 . ?
Sb1 Se3 Cs1 146.51(2) . 3_656 ?
Sb1 Se3 Cs2 81.076(13) . . ?
Sb1 Se3 Cs2 81.077(13) . 10_556 ?
Sb1 Se3 Cs2 100.160(14) . 13_665 ?
Sb1 Se3 Cs2 100.160(14) . 6_665 ?

_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_7-r-32longtime
_database_code_depnum_ccdc_archive 'CCDC 2380616'
loop_
_audit_author_name
_audit_author_address
'qixian ren'
;China academy of sciences Xinjiang institute of physics and chemistry
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-06
_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         'Ba Cl Rb2 S4 Sb'
_chemical_formula_sum            'Ba Cl Rb2 S4 Sb'
_chemical_formula_weight         593.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1114(15)
_cell_length_b                   9.0493(13)
_cell_length_c                   12.3826(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.382(6)
_cell_angle_gamma                90
_cell_volume                     1133.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.310
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    15.278
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4913
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.6589.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_temperature      273.15
_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           1.4
_diffrn_source_power             0.07
_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                1734
_reflns_number_total             1995
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0025(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   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.052
_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)+(0.0223P)²+20.9683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.74305(8) 0.11502(9) 0.52636(7) 0.0226(2) Uani 1 1 d . . . . .
Rb2 Rb 0.47610(12) 0.08028(15) 0.82591(9) 0.0505(3) Uani 1 1 d . . . . .
Ba1 Ba 0.01531(6) 0.09396(7) 0.81813(5) 0.0292(2) Uani 1 1 d . . . . .
Sb1 Sb 0.24127(5) 0.30380(6) 0.59613(4) 0.01674(19) Uani 1 1 d . . . . .
S1 S 0.2241(3) 0.5239(3) 0.50125(19) 0.0307(6) Uani 1 1 d . . . . .
S2 S 0.0588(2) 0.1636(3) 0.55047(19) 0.0282(5) Uani 1 1 d . . . . .
S3 S 0.4377(2) 0.1879(3) 0.5607(2) 0.0388(6) Uani 1 1 d . . . . .
S4 S 0.2248(3) 0.3581(3) 0.77973(18) 0.0307(6) Uani 1 1 d . . . . .
Cl1 Cl -0.2086(3) 0.3285(3) 0.7664(2) 0.0465(7) Uani 1 1 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 Rb2 4.5782(16) 4_565 ?
Rb1 Ba1 4.6105(11) 4_665 ?
Rb1 Ba1 4.5315(11) 1_655 ?
Rb1 Sb1 4.0857(11) 3_656 ?
Rb1 S1 3.303(2) 3_666 ?
Rb1 S2 3.235(2) 1_655 ?
Rb1 S2 3.362(3) 3_656 ?
Rb1 S3 3.462(3) 3_656 ?
Rb1 S3 3.188(2) . ?
Rb1 S4 3.357(2) 2_646 ?
Rb1 Cl1 3.299(3) 4_665 ?
Rb1 Cl1 3.576(3) 1_655 ?
Rb2 Rb2 4.572(2) 3_657 ?
Rb2 Sb1 4.2473(13) 4_566 ?
Rb2 Sb1 3.9143(13) 2_646 ?
Rb2 Sb1 4.2114(12) . ?
Rb2 S1 3.488(3) 4_566 ?
Rb2 S1 3.734(3) 2_646 ?
Rb2 S3 3.445(3) . ?
Rb2 S3 3.608(3) 4_566 ?
Rb2 S3 3.915(3) 2_646 ?
Rb2 S4 3.617(3) . ?
Rb2 S4 3.867(3) 2_646 ?
Rb2 Cl1 3.712(3) 2_546 ?
Ba1 Sb1 3.8457(9) 2_546 ?
Ba1 Sb1 4.0579(8) . ?
Ba1 S1 3.267(3) 4_566 ?
Ba1 S1 3.367(3) 2_546 ?
Ba1 S2 3.642(3) 4_566 ?
Ba1 S2 3.405(3) . ?
Ba1 S4 3.231(3) . ?
Ba1 S4 3.447(3) 2_546 ?
Ba1 Cl1 3.273(3) 2_546 ?
Ba1 Cl1 3.165(3) . ?
Sb1 S1 2.318(2) . ?
Sb1 S2 2.306(2) . ?
Sb1 S3 2.291(2) . ?
Sb1 S4 2.333(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
Rb2 Rb1 Ba1 72.83(2) 4_565 4_665 ?
Ba1 Rb1 Rb2 144.13(3) 1_655 4_565 ?
Ba1 Rb1 Ba1 96.20(2) 1_655 4_665 ?
Sb1 Rb1 Rb2 112.43(3) 3_656 4_565 ?
Sb1 Rb1 Ba1 103.42(2) 3_656 1_655 ?
Sb1 Rb1 Ba1 107.30(2) 3_656 4_665 ?
S1 Rb1 Rb2 53.64(5) 3_666 4_565 ?
S1 Rb1 Ba1 93.63(5) 3_666 1_655 ?
S1 Rb1 Ba1 46.86(5) 3_666 4_665 ?
S1 Rb1 Sb1 151.08(5) 3_666 3_656 ?
S1 Rb1 S2 130.72(7) 3_666 3_656 ?
S1 Rb1 S3 143.53(7) 3_666 3_656 ?
S1 Rb1 S4 138.61(7) 3_666 2_646 ?
S1 Rb1 Cl1 62.51(6) 3_666 1_655 ?
S2 Rb1 Rb2 123.10(5) 1_655 4_565 ?
S2 Rb1 Rb2 130.44(5) 3_656 4_565 ?
S2 Rb1 Ba1 48.56(5) 1_655 1_655 ?
S2 Rb1 Ba1 84.89(4) 3_656 4_665 ?
S2 Rb1 Ba1 51.78(5) 1_655 4_665 ?
S2 Rb1 Ba1 80.45(4) 3_656 1_655 ?
S2 Rb1 Sb1 96.87(5) 1_655 3_656 ?
S2 Rb1 Sb1 34.37(4) 3_656 3_656 ?
S2 Rb1 S1 77.01(7) 1_655 3_666 ?
S2 Rb1 S2 62.51(7) 1_655 3_656 ?
S2 Rb1 S3 68.44(6) 3_656 3_656 ?
S2 Rb1 S3 130.92(6) 1_655 3_656 ?
S2 Rb1 S4 86.41(7) 1_655 2_646 ?
S2 Rb1 Cl1 73.76(7) 1_655 1_655 ?
S2 Rb1 Cl1 85.19(7) 1_655 4_665 ?
S2 Rb1 Cl1 124.18(7) 3_656 1_655 ?
S3 Rb1 Rb2 51.67(5) . 4_565 ?
S3 Rb1 Rb2 89.99(5) 3_656 4_565 ?
S3 Rb1 Ba1 122.60(6) . 4_665 ?
S3 Rb1 Ba1 126.44(5) 3_656 4_665 ?
S3 Rb1 Ba1 122.11(5) 3_656 1_655 ?
S3 Rb1 Ba1 119.08(6) . 1_655 ?
S3 Rb1 Sb1 34.09(4) 3_656 3_656 ?
S3 Rb1 Sb1 106.34(6) . 3_656 ?
S3 Rb1 S1 84.68(7) . 3_666 ?
S3 Rb1 S2 156.30(8) . 1_655 ?
S3 Rb1 S2 140.56(7) . 3_656 ?
S3 Rb1 S3 72.28(8) . 3_656 ?
S3 Rb1 S4 97.87(7) . 2_646 ?
S3 Rb1 Cl1 84.53(8) . 1_655 ?
S3 Rb1 Cl1 104.37(8) . 4_665 ?
S3 Rb1 Cl1 139.06(7) 3_656 1_655 ?
S4 Rb1 Rb2 149.19(5) 2_646 4_565 ?
S4 Rb1 Ba1 137.77(5) 2_646 4_665 ?
S4 Rb1 Ba1 49.10(5) 2_646 1_655 ?
S4 Rb1 Sb1 67.61(5) 2_646 3_656 ?
S4 Rb1 S2 68.15(6) 2_646 3_656 ?
S4 Rb1 S3 73.90(6) 2_646 3_656 ?
S4 Rb1 Cl1 76.55(6) 2_646 1_655 ?
Cl1 Rb1 Rb2 57.89(6) 4_665 4_565 ?
Cl1 Rb1 Rb2 101.67(5) 1_655 4_565 ?
Cl1 Rb1 Ba1 94.44(5) 1_655 4_665 ?
Cl1 Rb1 Ba1 133.72(6) 4_665 1_655 ?
Cl1 Rb1 Ba1 44.02(5) 1_655 1_655 ?
Cl1 Rb1 Ba1 43.34(5) 4_665 4_665 ?
Cl1 Rb1 Sb1 77.01(5) 4_665 3_656 ?
Cl1 Rb1 Sb1 143.53(5) 1_655 3_656 ?
Cl1 Rb1 S1 74.33(7) 4_665 3_666 ?
Cl1 Rb1 S2 75.38(7) 4_665 3_656 ?
Cl1 Rb1 S3 84.28(7) 4_665 3_656 ?
Cl1 Rb1 S4 142.29(7) 4_665 2_646 ?
Cl1 Rb1 Cl1 134.99(5) 4_665 1_655 ?
Sb1 Rb2 Rb2 147.70(4) . 3_657 ?
Sb1 Rb2 Rb2 52.54(2) 4_566 3_657 ?
Sb1 Rb2 Rb2 59.46(2) 2_646 3_657 ?
Sb1 Rb2 Sb1 112.00(3) 2_646 4_566 ?
Sb1 Rb2 Sb1 151.77(3) 2_646 . ?
Sb1 Rb2 Sb1 95.62(3) . 4_566 ?
Sb1 Rb2 S3 34.03(4) 2_646 2_646 ?
S1 Rb2 Rb2 53.15(5) 4_566 3_657 ?
S1 Rb2 Rb2 48.38(4) 2_646 3_657 ?
S1 Rb2 Sb1 154.80(6) 2_646 . ?
S1 Rb2 Sb1 98.02(5) 4_566 . ?
S1 Rb2 Sb1 92.19(5) 2_646 4_566 ?
S1 Rb2 Sb1 35.19(4) 2_646 2_646 ?
S1 Rb2 Sb1 102.05(5) 4_566 2_646 ?
S1 Rb2 Sb1 33.06(4) 4_566 4_566 ?
S1 Rb2 S1 101.52(6) 4_566 2_646 ?
S1 Rb2 S3 64.70(6) 4_566 4_566 ?
S1 Rb2 S3 72.15(6) 4_566 2_646 ?
S1 Rb2 S3 59.50(5) 2_646 2_646 ?
S1 Rb2 S4 76.76(6) 4_566 . ?
S1 Rb2 S4 59.28(5) 2_646 2_646 ?
S1 Rb2 S4 130.25(6) 4_566 2_646 ?
S1 Rb2 Cl1 59.47(6) 4_566 2_546 ?
S3 Rb2 Rb2 177.86(8) . 3_657 ?
S3 Rb2 Rb2 55.69(6) 4_566 3_657 ?
S3 Rb2 Rb2 49.58(5) 2_646 3_657 ?
S3 Rb2 Sb1 143.24(5) 2_646 . ?
S3 Rb2 Sb1 32.93(4) . . ?
S3 Rb2 Sb1 128.40(5) . 4_566 ?
S3 Rb2 Sb1 104.79(5) 4_566 2_646 ?
S3 Rb2 Sb1 93.77(5) 2_646 4_566 ?
S3 Rb2 Sb1 101.65(6) 4_566 . ?
S3 Rb2 Sb1 119.55(5) . 2_646 ?
S3 Rb2 Sb1 32.64(4) 4_566 4_566 ?
S3 Rb2 S1 126.27(7) . 4_566 ?
S3 Rb2 S1 73.08(6) 4_566 2_646 ?
S3 Rb2 S1 132.14(7) . 2_646 ?
S3 Rb2 S3 126.28(4) . 4_566 ?
S3 Rb2 S3 105.27(6) 4_566 2_646 ?
S3 Rb2 S3 128.44(7) . 2_646 ?
S3 Rb2 S4 69.15(6) 4_566 . ?
S3 Rb2 S4 84.72(6) . 2_646 ?
S3 Rb2 S4 131.57(6) 4_566 2_646 ?
S3 Rb2 S4 65.06(6) . . ?
S3 Rb2 Cl1 121.54(7) 4_566 2_546 ?
S3 Rb2 Cl1 78.61(7) . 2_546 ?
S4 Rb2 Rb2 116.08(5) . 3_657 ?
S4 Rb2 Rb2 94.34(5) 2_646 3_657 ?
S4 Rb2 Sb1 146.88(4) 2_646 4_566 ?
S4 Rb2 Sb1 63.71(4) . 4_566 ?
S4 Rb2 Sb1 34.89(4) 2_646 2_646 ?
S4 Rb2 Sb1 33.60(4) . . ?
S4 Rb2 Sb1 117.38(4) 2_646 . ?
S4 Rb2 Sb1 173.80(5) . 2_646 ?
S4 Rb2 S1 138.79(6) . 2_646 ?
S4 Rb2 S3 147.31(7) . 2_646 ?
S4 Rb2 S3 58.46(5) 2_646 2_646 ?
S4 Rb2 S4 149.10(4) . 2_646 ?
S4 Rb2 Cl1 82.43(7) . 2_546 ?
Cl1 Rb2 Rb2 99.65(6) 2_546 3_657 ?
Cl1 Rb2 Sb1 102.30(6) 2_546 2_646 ?
Cl1 Rb2 Sb1 89.09(5) 2_546 4_566 ?
Cl1 Rb2 Sb1 71.35(5) 2_546 . ?
Cl1 Rb2 S1 132.83(7) 2_546 2_646 ?
Cl1 Rb2 S3 73.36(7) 2_546 2_646 ?
Cl1 Rb2 S4 98.43(7) 2_546 2_646 ?
Rb1 Ba1 Rb1 93.442(19) 1_455 4_466 ?
Sb1 Ba1 Rb1 77.410(18) . 1_455 ?
Sb1 Ba1 Rb1 80.878(18) 2_546 1_455 ?
Sb1 Ba1 Rb1 80.164(19) 2_546 4_466 ?
Sb1 Ba1 Rb1 116.91(2) . 4_466 ?
Sb1 Ba1 Sb1 152.932(18) 2_546 . ?
S1 Ba1 Rb1 162.45(4) 4_566 1_455 ?
S1 Ba1 Rb1 45.69(4) 2_546 4_466 ?
S1 Ba1 Rb1 95.84(5) 2_546 1_455 ?
S1 Ba1 Rb1 100.59(5) 4_566 4_466 ?
S1 Ba1 Sb1 161.56(5) 2_546 . ?
S1 Ba1 Sb1 104.99(5) 4_566 . ?
S1 Ba1 Sb1 91.12(5) 4_566 2_546 ?
S1 Ba1 Sb1 36.74(4) 2_546 2_546 ?
S1 Ba1 S1 86.66(7) 4_566 2_546 ?
S1 Ba1 S2 141.21(6) 2_546 . ?
S1 Ba1 S2 70.87(6) 2_546 4_566 ?
S1 Ba1 S2 130.46(6) 4_566 . ?
S1 Ba1 S2 64.80(5) 4_566 4_566 ?
S1 Ba1 S4 119.50(6) 4_566 2_546 ?
S1 Ba1 S4 66.98(6) 2_546 2_546 ?
S1 Ba1 Cl1 66.30(7) 4_566 2_546 ?
S2 Ba1 Rb1 44.24(4) 4_566 4_466 ?
S2 Ba1 Rb1 121.34(5) . 4_466 ?
S2 Ba1 Rb1 132.37(4) 4_566 1_455 ?
S2 Ba1 Rb1 45.40(4) . 1_455 ?
S2 Ba1 Sb1 100.82(4) 4_566 . ?
S2 Ba1 Sb1 105.74(4) 4_566 2_546 ?
S2 Ba1 Sb1 119.13(4) . 2_546 ?
S2 Ba1 Sb1 34.62(4) . . ?
S2 Ba1 S2 129.92(3) . 4_566 ?
S2 Ba1 S4 82.40(6) . 2_546 ?
S4 Ba1 Rb1 97.38(5) 2_546 4_466 ?
S4 Ba1 Rb1 104.30(5) . 1_455 ?
S4 Ba1 Rb1 93.11(5) . 4_466 ?
S4 Ba1 Rb1 47.39(4) 2_546 1_455 ?
S4 Ba1 Sb1 171.84(5) . 2_546 ?
S4 Ba1 Sb1 35.06(4) . . ?
S4 Ba1 Sb1 36.80(4) 2_546 2_546 ?
S4 Ba1 Sb1 116.75(4) 2_546 . ?
S4 Ba1 S1 135.41(6) . 2_546 ?
S4 Ba1 S1 85.54(6) . 4_566 ?
S4 Ba1 S2 137.03(6) 2_546 4_566 ?
S4 Ba1 S2 66.10(6) . 4_566 ?
S4 Ba1 S2 68.33(6) . . ?
S4 Ba1 S4 150.16(3) . 2_546 ?
S4 Ba1 Cl1 95.88(7) . 2_546 ?
Cl1 Ba1 Rb1 163.36(5) 2_546 4_466 ?
Cl1 Ba1 Rb1 45.67(5) . 4_466 ?
Cl1 Ba1 Rb1 97.85(5) 2_546 1_455 ?
Cl1 Ba1 Rb1 51.74(5) . 1_455 ?
Cl1 Ba1 Sb1 91.76(6) . 2_546 ?
Cl1 Ba1 Sb1 89.57(5) 2_546 2_546 ?
Cl1 Ba1 Sb1 77.69(5) 2_546 . ?
Cl1 Ba1 Sb1 87.39(6) . . ?
Cl1 Ba1 S1 144.81(7) . 4_566 ?
Cl1 Ba1 S1 120.51(7) 2_546 2_546 ?
Cl1 Ba1 S1 75.18(7) . 2_546 ?
Cl1 Ba1 S2 128.73(6) 2_546 4_566 ?
Cl1 Ba1 S2 80.69(6) . 4_566 ?
Cl1 Ba1 S2 75.12(7) 2_546 . ?
Cl1 Ba1 S2 77.05(6) . . ?
Cl1 Ba1 S4 86.73(8) . . ?
Cl1 Ba1 S4 81.58(7) 2_546 2_546 ?
Cl1 Ba1 S4 80.97(7) . 2_546 ?
Cl1 Ba1 Cl1 148.77(3) . 2_546 ?
Rb1 Sb1 Rb2 77.42(2) 3_656 . ?
Rb1 Sb1 Rb2 85.03(2) 3_656 4_565 ?
Rb2 Sb1 Rb1 130.87(3) 2_656 3_656 ?
Rb2 Sb1 Rb2 109.59(3) . 4_565 ?
Rb2 Sb1 Rb2 68.00(3) 2_656 4_565 ?
Rb2 Sb1 Rb2 74.510(16) 2_656 . ?
Rb2 Sb1 Ba1 123.06(2) 2_656 . ?
Ba1 Sb1 Rb1 80.840(19) . 3_656 ?
Ba1 Sb1 Rb1 139.80(2) 2_556 3_656 ?
Ba1 Sb1 Rb2 68.59(2) . . ?
Ba1 Sb1 Rb2 115.50(3) 2_556 4_565 ?
Ba1 Sb1 Rb2 121.32(2) 2_556 . ?
Ba1 Sb1 Rb2 89.33(3) 2_556 2_656 ?
Ba1 Sb1 Rb2 165.81(2) . 4_565 ?
Ba1 Sb1 Ba1 75.437(14) 2_556 . ?
S1 Sb1 Rb1 127.72(6) . 3_656 ?
S1 Sb1 Rb2 68.15(7) . 2_656 ?
S1 Sb1 Rb2 142.65(7) . . ?
S1 Sb1 Rb2 55.17(7) . 4_565 ?
S1 Sb1 Ba1 60.34(7) . 2_556 ?
S1 Sb1 Ba1 134.82(7) . . ?
S1 Sb1 S4 107.91(9) . . ?
S2 Sb1 Rb1 55.37(6) . 3_656 ?
S2 Sb1 Rb2 110.36(7) . . ?
S2 Sb1 Rb2 113.16(6) . 4_565 ?
S2 Sb1 Rb2 173.51(7) . 2_656 ?
S2 Sb1 Ba1 57.01(6) . . ?
S2 Sb1 Ba1 84.44(6) . 2_556 ?
S2 Sb1 S1 106.94(9) . . ?
S2 Sb1 S4 107.01(9) . . ?
S3 Sb1 Rb1 57.88(8) . 3_656 ?
S3 Sb1 Rb2 72.99(8) . 2_656 ?
S3 Sb1 Rb2 54.82(7) . . ?
S3 Sb1 Rb2 58.15(7) . 4_565 ?
S3 Sb1 Ba1 162.32(8) . 2_556 ?
S3 Sb1 Ba1 114.09(7) . . ?
S3 Sb1 S1 110.99(10) . . ?
S3 Sb1 S2 113.22(10) . . ?
S3 Sb1 S4 110.51(10) . . ?
S4 Sb1 Rb1 124.07(6) . 3_656 ?
S4 Sb1 Rb2 71.44(7) . 2_656 ?
S4 Sb1 Rb2 59.08(7) . . ?
S4 Sb1 Rb2 139.43(7) . 4_565 ?
S4 Sb1 Ba1 62.27(7) . 2_556 ?
S4 Sb1 Ba1 52.71(6) . . ?
Rb1 S1 Rb2 97.39(7) 3_666 4_565 ?
Rb1 S1 Rb2 80.93(6) 3_666 2_656 ?
Rb1 S1 Ba1 87.45(6) 3_666 2_556 ?
Rb2 S1 Rb2 78.48(6) 4_565 2_656 ?
Ba1 S1 Rb1 108.42(7) 4_565 3_666 ?
Ba1 S1 Rb2 174.70(8) 2_556 4_565 ?
Ba1 S1 Rb2 100.26(6) 2_556 2_656 ?
Ba1 S1 Rb2 87.20(6) 4_565 4_565 ?
Ba1 S1 Rb2 163.92(9) 4_565 2_656 ?
Ba1 S1 Ba1 93.34(7) 4_565 2_556 ?
Sb1 S1 Rb1 153.55(10) . 3_666 ?
Sb1 S1 Rb2 91.77(8) . 4_565 ?
Sb1 S1 Rb2 76.66(7) . 2_656 ?
Sb1 S1 Ba1 96.72(8) . 4_565 ?
Sb1 S1 Ba1 82.92(7) . 2_556 ?
Rb1 S2 Rb1 117.49(7) 1_455 3_656 ?
Rb1 S2 Ba1 83.98(6) 1_455 4_565 ?
Rb1 S2 Ba1 86.04(6) 1_455 . ?
Rb1 S2 Ba1 107.29(6) 3_656 4_565 ?
Rb1 S2 Ba1 102.57(7) 3_656 . ?
Ba1 S2 Ba1 149.84(8) . 4_565 ?
Sb1 S2 Rb1 152.24(10) . 1_455 ?
Sb1 S2 Rb1 90.26(7) . 3_656 ?
Sb1 S2 Ba1 87.39(7) . 4_565 ?
Sb1 S2 Ba1 88.37(7) . . ?
Rb1 S3 Rb1 107.72(8) . 3_656 ?
Rb1 S3 Rb2 91.25(7) . 2_656 ?
Rb1 S3 Rb2 88.03(7) . . ?
Rb1 S3 Rb2 84.45(6) . 4_565 ?
Rb1 S3 Rb2 161.00(8) 3_656 2_656 ?
Rb1 S3 Rb2 105.60(8) 3_656 4_565 ?
Rb2 S3 Rb1 97.41(8) . 3_656 ?
Rb2 S3 Rb2 156.98(10) . 4_565 ?
Rb2 S3 Rb2 74.73(6) 4_565 2_656 ?
Rb2 S3 Rb2 83.74(6) . 2_656 ?
Sb1 S3 Rb1 88.03(8) . 3_656 ?
Sb1 S3 Rb1 164.08(13) . . ?
Sb1 S3 Rb2 72.97(8) . 2_656 ?
Sb1 S3 Rb2 92.25(8) . . ?
Sb1 S3 Rb2 89.20(8) . 4_565 ?
Rb1 S4 Rb2 79.02(5) 2_656 2_656 ?
Rb1 S4 Rb2 107.69(7) 2_656 . ?
Rb1 S4 Ba1 83.51(6) 2_656 2_556 ?
Rb2 S4 Rb2 82.23(6) . 2_656 ?
Ba1 S4 Rb1 117.88(7) . 2_656 ?
Ba1 S4 Rb2 161.71(8) . 2_656 ?
Ba1 S4 Rb2 85.60(6) . . ?
Ba1 S4 Rb2 168.08(8) 2_556 . ?
Ba1 S4 Rb2 96.29(6) 2_556 2_656 ?
Ba1 S4 Ba1 92.80(7) . 2_556 ?
Sb1 S4 Rb1 146.69(10) . 2_656 ?
Sb1 S4 Rb2 73.67(7) . 2_656 ?
Sb1 S4 Rb2 87.32(8) . . ?
Sb1 S4 Ba1 80.93(7) . 2_556 ?
Sb1 S4 Ba1 92.22(8) . . ?
Rb1 Cl1 Rb1 150.98(10) 4_466 1_455 ?
Rb1 Cl1 Rb2 88.86(7) 1_455 2_556 ?
Rb1 Cl1 Rb2 95.33(7) 4_466 2_556 ?
Ba1 Cl1 Rb1 102.07(7) 2_556 1_455 ?
Ba1 Cl1 Rb1 106.93(9) 2_556 4_466 ?
Ba1 Cl1 Rb1 84.24(7) . 1_455 ?
Ba1 Cl1 Rb1 90.99(7) . 4_466 ?
Ba1 Cl1 Rb2 83.47(6) 2_556 2_556 ?
Ba1 Cl1 Rb2 173.08(10) . 2_556 ?
Ba1 Cl1 Ba1 97.42(8) . 2_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
