# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2132789'
loop_
_audit_author_name
_audit_author_address
'Zhen Qian'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Ba2 Ga8 S14'
_chemical_formula_moiety         ?
_chemical_formula_weight         1281.28
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'

_cell_length_a                   14.6922(9)
_cell_length_b                   6.2291(4)
_cell_length_c                   11.9041(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1089.45(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2161
_cell_measurement_theta_min      2.7725
_cell_measurement_theta_max      30.386
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.906
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    14.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2006
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            8013
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_theta_min         2.773
_diffrn_reflns_theta_max         30.525
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             3211
_reflns_number_gt                2535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.961
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS V6.2.10/2018-10-03'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         3211
_refine_ls_number_parameters     117
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00075(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
Ga Ga 0.2307 1.6083 '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'

_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_
_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
Ba1 Ba 0.000000 0.4927(2) 0.39625(9) 0.0241(3) Uani 1 2 d S T P . .
Ba2 Ba 0.500000 0.86999(16) 0.14096(9) 0.0272(3) Uani 1 2 d S T P . .
Ga1 Ga 0.24978(8) 1.14517(18) -0.15007(12) 0.0126(3) Uani 1 1 d . . . . .
Ga2 Ga 0.37943(7) 0.66207(19) -0.15468(12) 0.0129(3) Uani 1 1 d . . . . .
Ga3 Ga 0.11946(7) 1.0108(2) 0.09209(10) 0.0120(3) Uani 1 1 d . . . . .
Ga4 Ga 0.24919(7) 0.4873(3) 0.10382(11) 0.0122(3) Uani 1 1 d . . . . .
S1 S 0.000000 0.8082(5) 0.1438(4) 0.0133(7) Uani 1 2 d S T P . .
S2 S 0.38529(17) 1.0116(5) -0.1037(2) 0.0135(6) Uani 1 1 d . . . . .
S3 S 0.11530(18) 1.0143(5) -0.0983(2) 0.0145(6) Uani 1 1 d . . . . .
S4 S 0.25341(17) 0.8472(4) 0.1536(2) 0.0104(5) Uani 1 1 d . . . . .
S5 S 0.38639(18) 0.3744(4) 0.1576(2) 0.0158(6) Uani 1 1 d . . . . .
S6 S 0.24478(17) 1.5029(4) -0.0917(2) 0.0114(5) Uani 1 1 d . . . . .
S7 S 0.500000 0.5079(6) -0.0722(3) 0.0159(8) Uani 1 2 d S T P . .
S8 S 0.11521(18) 1.3504(4) 0.1544(2) 0.0148(6) Uani 1 1 d . . . . .


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
Ba1 S8 3.456(3) 3_545 ?
Ba1 S8 3.456(3) 1_545 ?
Ba1 S1 3.493(4) 2_565 ?
Ba1 S3 3.508(3) 4_575 ?
Ba1 S3 3.508(3) 2_575 ?
Ba1 S3 3.585(3) 2_565 ?
Ba1 S3 3.585(3) 4_565 ?
Ba1 S1 3.590(4) . ?
Ba1 S6 3.599(3) 4_575 ?
Ba1 S6 3.599(3) 2_575 ?
Ba1 S8 3.642(3) 4_575 ?
Ba1 S8 3.642(3) 2_575 ?
Ba2 S7 3.395(4) . ?
Ba2 S2 3.479(3) . ?
Ba2 S2 3.479(3) 3_655 ?
Ba2 S5 3.515(3) . ?
Ba2 S5 3.515(3) 3_655 ?
Ba2 S2 3.553(3) 2_675 ?
Ba2 S2 3.553(3) 4_575 ?
Ba2 S5 3.564(3) 3_665 ?
Ba2 S5 3.564(3) 1_565 ?
Ba2 S4 3.629(3) 3_655 ?
Ba2 S4 3.629(3) . ?
Ga1 S3 2.224(3) . ?
Ga1 S2 2.227(3) . ?
Ga1 S6 2.335(3) . ?
Ga1 S4 2.338(3) 4_574 ?
Ga2 S7 2.242(3) . ?
Ga2 S5 2.248(3) 4_564 ?
Ga2 S2 2.262(3) . ?
Ga2 S6 2.337(3) 1_545 ?
Ga3 S8 2.243(3) . ?
Ga3 S1 2.248(2) . ?
Ga3 S3 2.267(3) . ?
Ga3 S4 2.334(3) . ?
Ga4 S8 2.228(3) 1_545 ?
Ga4 S5 2.229(3) . ?
Ga4 S4 2.320(3) . ?
Ga4 S6 2.330(3) 1_545 ?

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
S8 Ba1 S8 58.66(9) 3_545 1_545 ?
S8 Ba1 S1 124.43(7) 3_545 2_565 ?
S8 Ba1 S1 124.43(7) 1_545 2_565 ?
S8 Ba1 S3 118.46(7) 3_545 4_575 ?
S8 Ba1 S3 90.20(6) 1_545 4_575 ?
S1 Ba1 S3 117.01(7) 2_565 4_575 ?
S8 Ba1 S3 90.20(6) 3_545 2_575 ?
S8 Ba1 S3 118.46(7) 1_545 2_575 ?
S1 Ba1 S3 117.01(7) 2_565 2_575 ?
S3 Ba1 S3 57.76(9) 4_575 2_575 ?
S8 Ba1 S3 63.74(6) 3_545 2_565 ?
S8 Ba1 S3 91.18(7) 1_545 2_565 ?
S1 Ba1 S3 60.78(7) 2_565 2_565 ?
S3 Ba1 S3 177.79(9) 4_575 2_565 ?
S3 Ba1 S3 122.87(7) 2_575 2_565 ?
S8 Ba1 S3 91.18(7) 3_545 4_565 ?
S8 Ba1 S3 63.74(6) 1_545 4_565 ?
S1 Ba1 S3 60.78(7) 2_565 4_565 ?
S3 Ba1 S3 122.87(7) 4_575 4_565 ?
S3 Ba1 S3 177.79(9) 2_575 4_565 ?
S3 Ba1 S3 56.41(9) 2_565 4_565 ?
S8 Ba1 S1 56.16(6) 3_545 . ?
S8 Ba1 S1 56.16(6) 1_545 . ?
S1 Ba1 S1 179.27(9) 2_565 . ?
S3 Ba1 S1 62.37(7) 4_575 . ?
S3 Ba1 S1 62.37(7) 2_575 . ?
S3 Ba1 S1 119.83(7) 2_565 . ?
S3 Ba1 S1 119.83(7) 4_565 . ?
S8 Ba1 S6 121.64(7) 3_545 4_575 ?
S8 Ba1 S6 62.99(6) 1_545 4_575 ?
S1 Ba1 S6 88.30(4) 2_565 4_575 ?
S3 Ba1 S6 60.66(6) 4_575 4_575 ?
S3 Ba1 S6 118.37(6) 2_575 4_575 ?
S3 Ba1 S6 118.57(6) 2_565 4_575 ?
S3 Ba1 S6 62.21(6) 4_565 4_575 ?
S1 Ba1 S6 91.67(4) . 4_575 ?
S8 Ba1 S6 62.99(6) 3_545 2_575 ?
S8 Ba1 S6 121.64(7) 1_545 2_575 ?
S1 Ba1 S6 88.30(4) 2_565 2_575 ?
S3 Ba1 S6 118.37(6) 4_575 2_575 ?
S3 Ba1 S6 60.66(6) 2_575 2_575 ?
S3 Ba1 S6 62.21(6) 2_565 2_575 ?
S3 Ba1 S6 118.57(6) 4_565 2_575 ?
S1 Ba1 S6 91.67(4) . 2_575 ?
S6 Ba1 S6 175.34(9) 4_575 2_575 ?
S8 Ba1 S8 178.30(4) 3_545 4_575 ?
S8 Ba1 S8 122.97(8) 1_545 4_575 ?
S1 Ba1 S8 55.39(6) 2_565 4_575 ?
S3 Ba1 S8 61.63(6) 4_575 4_575 ?
S3 Ba1 S8 88.50(7) 2_575 4_575 ?
S3 Ba1 S8 116.16(7) 2_565 4_575 ?
S3 Ba1 S8 90.09(7) 4_565 4_575 ?
S1 Ba1 S8 124.00(7) . 4_575 ?
S6 Ba1 S8 59.99(6) 4_575 4_575 ?
S6 Ba1 S8 115.39(6) 2_575 4_575 ?
S8 Ba1 S8 122.97(8) 3_545 2_575 ?
S8 Ba1 S8 178.30(4) 1_545 2_575 ?
S1 Ba1 S8 55.39(6) 2_565 2_575 ?
S3 Ba1 S8 88.50(7) 4_575 2_575 ?
S3 Ba1 S8 61.63(6) 2_575 2_575 ?
S3 Ba1 S8 90.09(7) 2_565 2_575 ?
S3 Ba1 S8 116.16(7) 4_565 2_575 ?
S1 Ba1 S8 124.00(7) . 2_575 ?
S6 Ba1 S8 115.39(6) 4_575 2_575 ?
S6 Ba1 S8 59.99(6) 2_575 2_575 ?
S8 Ba1 S8 55.40(8) 4_575 2_575 ?
S7 Ba2 S2 62.79(7) . . ?
S7 Ba2 S2 62.79(7) . 3_655 ?
S2 Ba2 S2 57.96(9) . 3_655 ?
S7 Ba2 S5 57.23(7) . . ?
S2 Ba2 S5 92.28(7) . . ?
S2 Ba2 S5 120.00(7) 3_655 . ?
S7 Ba2 S5 57.23(7) . 3_655 ?
S2 Ba2 S5 120.00(7) . 3_655 ?
S2 Ba2 S5 92.28(7) 3_655 3_655 ?
S5 Ba2 S5 56.70(8) . 3_655 ?
S7 Ba2 S2 141.02(7) . 2_675 ?
S2 Ba2 S2 153.31(3) . 2_675 ?
S2 Ba2 S2 115.71(6) 3_655 2_675 ?
S5 Ba2 S2 111.06(7) . 2_675 ?
S5 Ba2 S2 84.77(7) 3_655 2_675 ?
S7 Ba2 S2 141.02(7) . 4_575 ?
S2 Ba2 S2 115.71(6) . 4_575 ?
S2 Ba2 S2 153.31(3) 3_655 4_575 ?
S5 Ba2 S2 84.77(7) . 4_575 ?
S5 Ba2 S2 111.06(7) 3_655 4_575 ?
S2 Ba2 S2 56.64(9) 2_675 4_575 ?
S7 Ba2 S5 128.86(7) . 3_665 ?
S2 Ba2 S5 92.87(7) . 3_665 ?
S2 Ba2 S5 66.18(7) 3_655 3_665 ?
S5 Ba2 S5 173.56(9) . 3_665 ?
S5 Ba2 S5 123.29(8) 3_655 3_665 ?
S2 Ba2 S5 63.07(7) 2_675 3_665 ?
S2 Ba2 S5 89.51(7) 4_575 3_665 ?
S7 Ba2 S5 128.86(7) . 1_565 ?
S2 Ba2 S5 66.18(7) . 1_565 ?
S2 Ba2 S5 92.87(7) 3_655 1_565 ?
S5 Ba2 S5 123.29(8) . 1_565 ?
S5 Ba2 S5 173.56(9) 3_655 1_565 ?
S2 Ba2 S5 89.51(7) 2_675 1_565 ?
S2 Ba2 S5 63.07(7) 4_575 1_565 ?
S5 Ba2 S5 55.86(9) 3_665 1_565 ?
S7 Ba2 S4 90.29(4) . 3_655 ?
S2 Ba2 S4 121.90(6) . 3_655 ?
S2 Ba2 S4 63.96(6) 3_655 3_655 ?
S5 Ba2 S4 115.94(6) . 3_655 ?
S5 Ba2 S4 59.28(6) 3_655 3_655 ?
S2 Ba2 S4 59.93(6) 2_675 3_655 ?
S2 Ba2 S4 116.50(6) 4_575 3_655 ?
S5 Ba2 S4 64.19(6) 3_665 3_655 ?
S5 Ba2 S4 119.99(6) 1_565 3_655 ?
S7 Ba2 S4 90.29(4) . . ?
S2 Ba2 S4 63.96(6) . . ?
S2 Ba2 S4 121.90(6) 3_655 . ?
S5 Ba2 S4 59.28(6) . . ?
S5 Ba2 S4 115.94(6) 3_655 . ?
S2 Ba2 S4 116.50(6) 2_675 . ?
S2 Ba2 S4 59.93(6) 4_575 . ?
S5 Ba2 S4 119.99(6) 3_665 . ?
S5 Ba2 S4 64.19(6) 1_565 . ?
S4 Ba2 S4 173.46(8) 3_655 . ?
S3 Ga1 S2 126.04(14) . . ?
S3 Ga1 S6 103.84(11) . . ?
S2 Ga1 S6 108.11(11) . . ?
S3 Ga1 S4 107.74(11) . 4_574 ?
S2 Ga1 S4 103.59(11) . 4_574 ?
S6 Ga1 S4 106.19(10) . 4_574 ?
S7 Ga2 S5 110.85(13) . 4_564 ?
S7 Ga2 S2 105.36(12) . . ?
S5 Ga2 S2 111.24(11) 4_564 . ?
S7 Ga2 S6 110.28(12) . 1_545 ?
S5 Ga2 S6 108.34(11) 4_564 1_545 ?
S2 Ga2 S6 110.77(10) . 1_545 ?
S8 Ga3 S1 114.66(12) . . ?
S8 Ga3 S3 108.69(12) . . ?
S1 Ga3 S3 104.98(14) . . ?
S8 Ga3 S4 109.36(10) . . ?
S1 Ga3 S4 109.11(11) . . ?
S3 Ga3 S4 109.92(11) . . ?
S8 Ga4 S5 126.93(13) 1_545 . ?
S8 Ga4 S4 108.93(10) 1_545 . ?
S5 Ga4 S4 101.95(10) . . ?
S8 Ga4 S6 105.14(11) 1_545 1_545 ?
S5 Ga4 S6 108.99(11) . 1_545 ?
S4 Ga4 S6 102.45(10) . 1_545 ?
Ga3 S1 Ga3 102.68(16) 3 . ?
Ga3 S1 Ba1 94.01(13) 3 2_564 ?
Ga3 S1 Ba1 94.01(13) . 2_564 ?
Ga3 S1 Ba1 122.46(11) 3 . ?
Ga3 S1 Ba1 122.46(11) . . ?
Ba1 S1 Ba1 114.36(9) 2_564 . ?
Ga1 S2 Ga2 105.02(12) . . ?
Ga1 S2 Ba2 137.33(12) . . ?
Ga2 S2 Ba2 89.94(10) . . ?
Ga1 S2 Ba2 97.73(11) . 2_674 ?
Ga2 S2 Ba2 89.34(9) . 2_674 ?
Ba2 S2 Ba2 122.62(7) . 2_674 ?
Ga1 S3 Ga3 104.87(12) . . ?
Ga1 S3 Ba1 95.92(11) . 2_574 ?
Ga3 S3 Ba1 92.30(10) . 2_574 ?
Ga1 S3 Ba1 137.53(12) . 2_564 ?
Ga3 S3 Ba1 91.27(9) . 2_564 ?
Ba1 S3 Ba1 122.87(7) 2_574 2_564 ?
Ga4 S4 Ga3 108.61(11) . . ?
Ga4 S4 Ga1 105.93(10) . 4_575 ?
Ga3 S4 Ga1 106.60(10) . 4_575 ?
Ga4 S4 Ba2 93.09(8) . . ?
Ga3 S4 Ba2 144.26(10) . . ?
Ga1 S4 Ba2 93.64(9) 4_575 . ?
Ga4 S5 Ga2 106.04(12) . 4_565 ?
Ga4 S5 Ba2 97.84(9) . . ?
Ga2 S5 Ba2 99.59(10) 4_565 . ?
Ga4 S5 Ba2 133.29(11) . 1_545 ?
Ga2 S5 Ba2 89.29(8) 4_565 1_545 ?
Ba2 S5 Ba2 123.29(8) . 1_545 ?
Ga4 S6 Ga1 104.87(11) 1_565 . ?
Ga4 S6 Ga2 108.35(11) 1_565 1_565 ?
Ga1 S6 Ga2 106.42(11) . 1_565 ?
Ga4 S6 Ba1 93.90(9) 1_565 2_574 ?
Ga1 S6 Ba1 91.54(8) . 2_574 ?
Ga2 S6 Ba1 146.09(11) 1_565 2_574 ?
Ga2 S7 Ga2 104.43(18) . 3_655 ?
Ga2 S7 Ba2 92.44(12) . . ?
Ga2 S7 Ba2 92.44(12) 3_655 . ?
Ga4 S8 Ga3 104.31(11) 1_565 . ?
Ga4 S8 Ba1 124.03(11) 1_565 1_565 ?
Ga3 S8 Ba1 122.08(10) . 1_565 ?
Ga4 S8 Ba1 94.60(10) 1_565 2_574 ?
Ga3 S8 Ba1 89.27(9) . 2_574 ?
Ba1 S8 Ba1 113.99(7) 1_565 2_574 ?

####################################################################### 
# 
# 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_mo_321_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2132787'
loop_
_audit_author_name
_audit_author_address
'Zhen Qian'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V105 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Ba3 Ga12 S21'
_chemical_formula_moiety         ?
_chemical_formula_weight         1921.92
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'
_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.
;

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'

_cell_length_a                   18.347(3)
_cell_length_b                   14.719(3)
_cell_length_c                   6.2295(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.921(5)
_cell_angle_gamma                90
_cell_volume                     1632.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1326
_cell_measurement_theta_min      2.7675
_cell_measurement_theta_max      31.4975
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.909
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    14.615
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2017
_exptl_absorpt_correction_T_max  0.3472
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            6441
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             2705
_reflns_number_gt                1878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.807
_reflns_Friedel_fraction_full    0.807
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-15 && APEX3 2018.7-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         2705
_refine_ls_number_parameters     174
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.994
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00120(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
Ga Ga 0.2307 1.6083 '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'

_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_
_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
Ba1 Ba 0.17944(18) 1.000000 0.8977(5) 0.0228(7) Uani 1 2 d S T P . .
Ba2 Ba 0.34781(15) 0.500000 0.6578(4) 0.0245(9) Uani 1 2 d S T P . .
Ba3 Ba 0.51031(16) 1.000000 1.1218(5) 0.0293(9) Uani 1 2 d S T P . .
Ga1 Ga 0.5398(2) 0.74924(18) 0.7820(6) 0.0102(7) Uani 1 1 d . . . . .
Ga2 Ga 0.5471(2) 0.61980(18) 0.3094(6) 0.0101(8) Uani 1 1 d . . . . .
Ga3 Ga 0.70729(17) 0.7509(2) 0.5551(5) 0.0104(9) Uani 1 1 d . . . . .
Ga4 Ga 0.21459(17) 0.6203(2) 0.0769(5) 0.0105(9) Uani 1 1 d . . . . .
Ga5 Ga 0.37846(18) 0.8802(3) 0.5285(4) 0.0116(9) Uani 1 1 d . . . . .
Ga6 Ga 0.37586(15) 0.7510(3) 0.0406(5) 0.0120(9) Uani 1 1 d . . . . .
S1 S 0.3427(4) 0.8845(5) 0.1562(10) 0.0131(16) Uani 1 1 d . . . . .
S2 S 0.6709(4) 0.7448(4) 0.8879(11) 0.0118(13) Uani 1 1 d . . . . .
S3 S 0.6737(4) 0.6160(4) 0.3988(13) 0.0152(14) Uani 1 1 d . . . . .
S4 S 0.3414(3) 0.6137(5) 0.1321(10) 0.0114(15) Uani 1 1 d . . . . .
S5 S 0.5065(3) 0.7542(5) 1.1187(9) 0.0108(15) Uani 1 1 d . . . . .
S6 S 0.8380(3) 0.7543(4) 0.6581(9) 0.0109(15) Uani 1 1 d . . . . .
S7 S 0.5053(3) 0.8850(5) 0.6361(10) 0.0133(17) Uani 1 1 d . . . . .
S8 S 0.6776(4) 0.8861(4) 0.3973(13) 0.0130(14) Uani 1 1 d . . . . .
S9 S 0.5068(4) 0.6145(5) 0.6240(10) 0.0139(17) Uani 1 1 d . . . . .
S10 S 0.5121(5) 0.500000 0.0825(13) 0.012(2) Uani 1 2 d S T P . .
S11 S 0.3383(5) 1.000000 0.6948(13) 0.012(2) Uani 1 2 d S T P . .
S12 S 0.1619(5) 0.500000 -0.1219(14) 0.017(2) Uani 1 2 d S T P . .


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
Ba1 S11 3.445(9) . ?
Ba1 S1 3.484(8) 2_576 ?
Ba1 S1 3.484(7) 1_556 ?
Ba1 S3 3.526(8) 4_465 ?
Ba1 S3 3.526(8) 3_455 ?
Ba1 S10 3.529(10) 3_456 ?
Ba1 S3 3.582(7) 3_456 ?
Ba1 S3 3.582(7) 4_466 ?
Ba1 S2 3.606(6) 4_465 ?
Ba1 S2 3.606(6) 3_455 ?
Ba1 S9 3.630(8) 4_465 ?
Ba1 S9 3.630(8) 3_455 ?
Ba2 S9 3.419(7) . ?
Ba2 S9 3.419(7) 2_565 ?
Ba2 S4 3.422(6) 1_556 ?
Ba2 S4 3.422(6) 2_566 ?
Ba2 S10 3.500(8) 1_556 ?
Ba2 S8 3.572(8) 3_445 ?
Ba2 S8 3.572(8) 4_465 ?
Ba2 S6 3.620(7) 3_445 ?
Ba2 S6 3.620(7) 4_465 ?
Ba2 S4 3.654(6) . ?
Ba2 S4 3.654(6) 2_565 ?
Ba3 S7 3.449(7) 2_575 ?
Ba3 S7 3.449(7) . ?
Ba3 S12 3.475(10) 3_556 ?
Ba3 S8 3.557(8) 2_576 ?
Ba3 S8 3.557(8) 1_556 ?
Ba3 S1 3.565(8) 1_556 ?
Ba3 S1 3.565(8) 2_576 ?
Ba3 S11 3.605(9) . ?
Ba3 S5 3.619(7) . ?
Ba3 S5 3.619(7) 2_575 ?
Ba3 S7 3.644(6) 2_576 ?
Ba3 S7 3.644(6) 1_556 ?
Ga1 S7 2.223(7) . ?
Ga1 S9 2.232(8) . ?
Ga1 S5 2.323(7) . ?
Ga1 S2 2.337(7) . ?
Ga2 S10 2.254(6) . ?
Ga2 S3 2.255(7) . ?
Ga2 S9 2.256(8) . ?
Ga2 S5 2.335(7) 1_554 ?
Ga3 S8 2.228(7) . ?
Ga3 S3 2.231(7) . ?
Ga3 S2 2.327(8) . ?
Ga3 S6 2.330(6) . ?
Ga4 S12 2.242(6) . ?
Ga4 S8 2.259(9) 4_465 ?
Ga4 S4 2.271(7) . ?
Ga4 S2 2.349(7) 4_464 ?
Ga5 S1 2.254(6) . ?
Ga5 S11 2.257(6) . ?
Ga5 S7 2.263(7) . ?
Ga5 S6 2.326(6) 4_465 ?
Ga6 S1 2.228(6) . ?
Ga6 S4 2.233(6) . ?
Ga6 S6 2.317(6) 4_464 ?
Ga6 S5 2.328(6) 1_554 ?

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
S11 Ba1 S1 57.33(17) . 2_576 ?
S11 Ba1 S1 57.33(17) . 1_556 ?
S1 Ba1 S1 58.4(3) 2_576 1_556 ?
S11 Ba1 S3 61.64(17) . 4_465 ?
S1 Ba1 S3 118.95(19) 2_576 4_465 ?
S1 Ba1 S3 90.64(17) 1_556 4_465 ?
S11 Ba1 S3 61.64(17) . 3_455 ?
S1 Ba1 S3 90.64(17) 2_576 3_455 ?
S1 Ba1 S3 118.95(19) 1_556 3_455 ?
S3 Ba1 S3 58.0(2) 4_465 3_455 ?
S11 Ba1 S10 177.6(2) . 3_456 ?
S1 Ba1 S10 124.61(18) 2_576 3_456 ?
S1 Ba1 S10 124.61(18) 1_556 3_456 ?
S3 Ba1 S10 116.34(17) 4_465 3_456 ?
S3 Ba1 S10 116.34(17) 3_455 3_456 ?
S11 Ba1 S3 121.65(17) . 3_456 ?
S1 Ba1 S3 64.33(16) 2_576 3_456 ?
S1 Ba1 S3 91.84(17) 1_556 3_456 ?
S3 Ba1 S3 176.7(2) 4_465 3_456 ?
S3 Ba1 S3 122.43(18) 3_455 3_456 ?
S10 Ba1 S3 60.35(16) 3_456 3_456 ?
S11 Ba1 S3 121.65(17) . 4_466 ?
S1 Ba1 S3 91.84(17) 2_576 4_466 ?
S1 Ba1 S3 64.33(16) 1_556 4_466 ?
S3 Ba1 S3 122.43(18) 4_465 4_466 ?
S3 Ba1 S3 176.7(2) 3_455 4_466 ?
S10 Ba1 S3 60.35(16) 3_456 4_466 ?
S3 Ba1 S3 57.0(2) 3_456 4_466 ?
S11 Ba1 S2 91.77(10) . 4_465 ?
S1 Ba1 S2 121.62(16) 2_576 4_465 ?
S1 Ba1 S2 63.21(16) 1_556 4_465 ?
S3 Ba1 S2 60.60(15) 4_465 4_465 ?
S3 Ba1 S2 118.50(14) 3_455 4_465 ?
S10 Ba1 S2 88.16(10) 3_456 4_465 ?
S3 Ba1 S2 118.74(14) 3_456 4_465 ?
S3 Ba1 S2 61.84(15) 4_466 4_465 ?
S11 Ba1 S2 91.77(10) . 3_455 ?
S1 Ba1 S2 63.21(16) 2_576 3_455 ?
S1 Ba1 S2 121.62(16) 1_556 3_455 ?
S3 Ba1 S2 118.50(14) 4_465 3_455 ?
S3 Ba1 S2 60.60(15) 3_455 3_455 ?
S10 Ba1 S2 88.16(10) 3_456 3_455 ?
S3 Ba1 S2 61.84(15) 3_456 3_455 ?
S3 Ba1 S2 118.74(14) 4_466 3_455 ?
S2 Ba1 S2 175.1(2) 4_465 3_455 ?
S11 Ba1 S9 123.18(19) . 4_465 ?
S1 Ba1 S9 178.45(19) 2_576 4_465 ?
S1 Ba1 S9 123.14(15) 1_556 4_465 ?
S3 Ba1 S9 61.54(16) 4_465 4_465 ?
S3 Ba1 S9 88.46(17) 3_455 4_465 ?
S10 Ba1 S9 54.83(16) 3_456 4_465 ?
S3 Ba1 S9 115.17(17) 3_456 4_465 ?
S3 Ba1 S9 89.00(17) 4_466 4_465 ?
S2 Ba1 S9 59.93(15) 4_465 4_465 ?
S2 Ba1 S9 115.24(15) 3_455 4_465 ?
S11 Ba1 S9 123.18(19) . 3_455 ?
S1 Ba1 S9 123.14(15) 2_576 3_455 ?
S1 Ba1 S9 178.45(19) 1_556 3_455 ?
S3 Ba1 S9 88.46(17) 4_465 3_455 ?
S3 Ba1 S9 61.54(16) 3_455 3_455 ?
S10 Ba1 S9 54.83(16) 3_456 3_455 ?
S3 Ba1 S9 89.00(17) 3_456 3_455 ?
S3 Ba1 S9 115.17(17) 4_466 3_455 ?
S2 Ba1 S9 115.24(15) 4_465 3_455 ?
S2 Ba1 S9 59.93(15) 3_455 3_455 ?
S9 Ba1 S9 55.3(2) 4_465 3_455 ?
S9 Ba2 S9 59.1(2) . 2_565 ?
S9 Ba2 S4 91.10(15) . 1_556 ?
S9 Ba2 S4 120.07(17) 2_565 1_556 ?
S9 Ba2 S4 120.07(17) . 2_566 ?
S9 Ba2 S4 91.10(15) 2_565 2_566 ?
S4 Ba2 S4 58.5(2) 1_556 2_566 ?
S9 Ba2 S10 56.91(17) . 1_556 ?
S9 Ba2 S10 56.91(17) 2_565 1_556 ?
S4 Ba2 S10 63.22(16) 1_556 1_556 ?
S4 Ba2 S10 63.22(16) 2_566 1_556 ?
S9 Ba2 S8 150.34(18) . 3_445 ?
S9 Ba2 S8 113.96(17) 2_565 3_445 ?
S4 Ba2 S8 114.47(19) 1_556 3_445 ?
S4 Ba2 S8 87.43(17) 2_566 3_445 ?
S10 Ba2 S8 147.49(14) 1_556 3_445 ?
S9 Ba2 S8 113.96(17) . 4_465 ?
S9 Ba2 S8 150.34(18) 2_565 4_465 ?
S4 Ba2 S8 87.43(17) 1_556 4_465 ?
S4 Ba2 S8 114.47(19) 2_566 4_465 ?
S10 Ba2 S8 147.49(14) 1_556 4_465 ?
S8 Ba2 S8 56.0(2) 3_445 4_465 ?
S9 Ba2 S6 122.37(15) . 3_445 ?
S9 Ba2 S6 63.31(16) 2_565 3_445 ?
S4 Ba2 S6 118.42(15) 1_556 3_445 ?
S4 Ba2 S6 59.96(15) 2_566 3_445 ?
S10 Ba2 S6 91.91(9) 1_556 3_445 ?
S8 Ba2 S6 59.55(13) 3_445 3_445 ?
S8 Ba2 S6 115.55(14) 4_465 3_445 ?
S9 Ba2 S6 63.31(16) . 4_465 ?
S9 Ba2 S6 122.37(15) 2_565 4_465 ?
S4 Ba2 S6 59.96(15) 1_556 4_465 ?
S4 Ba2 S6 118.42(15) 2_566 4_465 ?
S10 Ba2 S6 91.91(9) 1_556 4_465 ?
S8 Ba2 S6 115.55(13) 3_445 4_465 ?
S8 Ba2 S6 59.55(13) 4_465 4_465 ?
S6 Ba2 S6 174.31(19) 3_445 4_465 ?
S9 Ba2 S4 64.09(14) . . ?
S9 Ba2 S4 90.82(15) 2_565 . ?
S4 Ba2 S4 123.3(2) 1_556 . ?
S4 Ba2 S4 175.80(19) 2_566 . ?
S10 Ba2 S4 120.90(16) 1_556 . ?
S8 Ba2 S4 88.38(16) 3_445 . ?
S8 Ba2 S4 62.72(16) 4_465 . ?
S6 Ba2 S4 117.83(15) 3_445 . ?
S6 Ba2 S4 63.40(14) 4_465 . ?
S9 Ba2 S4 90.82(15) . 2_565 ?
S9 Ba2 S4 64.09(14) 2_565 2_565 ?
S4 Ba2 S4 175.80(19) 1_556 2_565 ?
S4 Ba2 S4 123.3(2) 2_566 2_565 ?
S10 Ba2 S4 120.90(16) 1_556 2_565 ?
S8 Ba2 S4 62.72(16) 3_445 2_565 ?
S8 Ba2 S4 88.38(16) 4_465 2_565 ?
S6 Ba2 S4 63.40(14) 3_445 2_565 ?
S6 Ba2 S4 117.83(15) 4_465 2_565 ?
S4 Ba2 S4 54.5(2) . 2_565 ?
S7 Ba3 S7 58.8(2) 2_575 . ?
S7 Ba3 S12 58.11(15) 2_575 3_556 ?
S7 Ba3 S12 58.11(15) . 3_556 ?
S7 Ba3 S8 91.68(17) 2_575 2_576 ?
S7 Ba3 S8 119.49(19) . 2_576 ?
S12 Ba3 S8 61.44(18) 3_556 2_576 ?
S7 Ba3 S8 119.49(19) 2_575 1_556 ?
S7 Ba3 S8 91.68(17) . 1_556 ?
S12 Ba3 S8 61.44(18) 3_556 1_556 ?
S8 Ba3 S8 56.3(2) 2_576 1_556 ?
S7 Ba3 S1 116.47(17) 2_575 1_556 ?
S7 Ba3 S1 88.71(16) . 1_556 ?
S12 Ba3 S1 144.99(15) 3_556 1_556 ?
S8 Ba3 S1 148.5(2) 2_576 1_556 ?
S8 Ba3 S1 113.77(17) 1_556 1_556 ?
S7 Ba3 S1 88.71(16) 2_575 2_576 ?
S7 Ba3 S1 116.47(17) . 2_576 ?
S12 Ba3 S1 144.99(15) 3_556 2_576 ?
S8 Ba3 S1 113.77(17) 2_576 2_576 ?
S8 Ba3 S1 148.5(2) 1_556 2_576 ?
S1 Ba3 S1 57.0(2) 1_556 2_576 ?
S7 Ba3 S11 61.25(16) 2_575 . ?
S7 Ba3 S11 61.25(16) . . ?
S12 Ba3 S11 109.2(2) 3_556 . ?
S8 Ba3 S11 148.96(13) 2_576 . ?
S8 Ba3 S11 148.96(13) 1_556 . ?
S1 Ba3 S11 55.23(15) 1_556 . ?
S1 Ba3 S11 55.23(15) 2_576 . ?
S7 Ba3 S5 119.32(15) 2_575 . ?
S7 Ba3 S5 60.54(14) . . ?
S12 Ba3 S5 90.82(9) 3_556 . ?
S8 Ba3 S5 119.18(14) 2_576 . ?
S8 Ba3 S5 62.90(14) 1_556 . ?
S1 Ba3 S5 60.50(15) 1_556 . ?
S1 Ba3 S5 117.46(15) 2_576 . ?
S11 Ba3 S5 89.06(9) . . ?
S7 Ba3 S5 60.54(14) 2_575 2_575 ?
S7 Ba3 S5 119.32(15) . 2_575 ?
S12 Ba3 S5 90.81(9) 3_556 2_575 ?
S8 Ba3 S5 62.90(14) 2_576 2_575 ?
S8 Ba3 S5 119.17(14) 1_556 2_575 ?
S1 Ba3 S5 117.46(15) 1_556 2_575 ?
S1 Ba3 S5 60.50(15) 2_576 2_575 ?
S11 Ba3 S5 89.06(9) . 2_575 ?
S5 Ba3 S5 177.84(19) . 2_575 ?
S7 Ba3 S7 122.8(2) 2_575 2_576 ?
S7 Ba3 S7 176.66(18) . 2_576 ?
S12 Ba3 S7 125.18(17) 3_556 2_576 ?
S8 Ba3 S7 63.77(17) 2_576 2_576 ?
S8 Ba3 S7 89.78(18) 1_556 2_576 ?
S1 Ba3 S7 87.95(15) 1_556 2_576 ?
S1 Ba3 S7 61.39(14) 2_576 2_576 ?
S11 Ba3 S7 116.50(15) . 2_576 ?
S5 Ba3 S7 117.69(14) . 2_576 ?
S5 Ba3 S7 62.33(14) 2_575 2_576 ?
S7 Ba3 S7 176.66(18) 2_575 1_556 ?
S7 Ba3 S7 122.8(2) . 1_556 ?
S12 Ba3 S7 125.18(16) 3_556 1_556 ?
S8 Ba3 S7 89.78(18) 2_576 1_556 ?
S8 Ba3 S7 63.77(17) 1_556 1_556 ?
S1 Ba3 S7 61.39(14) 1_556 1_556 ?
S1 Ba3 S7 87.95(15) 2_576 1_556 ?
S11 Ba3 S7 116.50(16) . 1_556 ?
S5 Ba3 S7 62.33(15) . 1_556 ?
S5 Ba3 S7 117.69(14) 2_575 1_556 ?
S7 Ba3 S7 55.4(2) 2_576 1_556 ?
S7 Ga1 S9 126.7(3) . . ?
S7 Ga1 S5 103.3(3) . . ?
S9 Ga1 S5 108.9(3) . . ?
S7 Ga1 S2 108.2(3) . . ?
S9 Ga1 S2 104.5(3) . . ?
S5 Ga1 S2 102.9(3) . . ?
S10 Ga2 S3 104.9(3) . . ?
S10 Ga2 S9 114.4(3) . . ?
S3 Ga2 S9 108.5(3) . . ?
S10 Ga2 S5 109.6(3) . 1_554 ?
S3 Ga2 S5 109.3(3) . 1_554 ?
S9 Ga2 S5 109.9(3) . 1_554 ?
S8 Ga3 S3 126.1(4) . . ?
S8 Ga3 S2 109.6(3) . . ?
S3 Ga3 S2 104.2(3) . . ?
S8 Ga3 S6 103.2(3) . . ?
S3 Ga3 S6 107.3(3) . . ?
S2 Ga3 S6 104.6(3) . . ?
S12 Ga4 S8 105.9(3) . 4_465 ?
S12 Ga4 S4 109.8(3) . . ?
S8 Ga4 S4 112.2(3) 4_465 . ?
S12 Ga4 S2 109.9(3) . 4_464 ?
S8 Ga4 S2 109.8(3) 4_465 4_464 ?
S4 Ga4 S2 109.0(3) . 4_464 ?
S1 Ga5 S11 113.8(3) . . ?
S1 Ga5 S7 109.1(2) . . ?
S11 Ga5 S7 105.4(3) . . ?
S1 Ga5 S6 110.1(2) . 4_465 ?
S11 Ga5 S6 109.8(2) . 4_465 ?
S7 Ga5 S6 108.4(2) . 4_465 ?
S1 Ga6 S4 126.9(2) . . ?
S1 Ga6 S6 109.0(2) . 4_464 ?
S4 Ga6 S6 101.5(2) . 4_464 ?
S1 Ga6 S5 105.2(2) . 1_554 ?
S4 Ga6 S5 107.8(2) . 1_554 ?
S6 Ga6 S5 104.7(2) 4_464 1_554 ?
Ga6 S1 Ga5 105.9(3) . . ?
Ga6 S1 Ba1 123.5(2) . 1_554 ?
Ga5 S1 Ba1 119.6(2) . 1_554 ?
Ga6 S1 Ba3 95.4(2) . 1_554 ?
Ga5 S1 Ba3 91.9(2) . 1_554 ?
Ba1 S1 Ba3 113.4(2) 1_554 1_554 ?
Ga3 S2 Ga1 104.1(3) . . ?
Ga3 S2 Ga4 106.1(3) . 4_566 ?
Ga1 S2 Ga4 108.8(3) . 4_566 ?
Ga3 S2 Ba1 91.90(19) . 3_545 ?
Ga1 S2 Ba1 94.04(19) . 3_545 ?
Ga4 S2 Ba1 145.9(3) 4_566 3_545 ?
Ga3 S3 Ga2 104.2(3) . . ?
Ga3 S3 Ba1 95.7(3) . 3_545 ?
Ga2 S3 Ba1 92.3(2) . 3_545 ?
Ga3 S3 Ba1 137.9(3) . 3_544 ?
Ga2 S3 Ba1 92.4(2) . 3_544 ?
Ba1 S3 Ba1 122.43(18) 3_545 3_544 ?
Ga6 S4 Ga4 105.4(3) . . ?
Ga6 S4 Ba2 98.7(2) . 1_554 ?
Ga4 S4 Ba2 97.9(2) . 1_554 ?
Ga6 S4 Ba2 133.9(2) . . ?
Ga4 S4 Ba2 88.1(2) . . ?
Ba2 S4 Ba2 123.3(2) 1_554 . ?
Ga1 S5 Ga6 107.0(3) . 1_556 ?
Ga1 S5 Ga2 108.2(3) . 1_556 ?
Ga6 S5 Ga2 106.0(3) 1_556 1_556 ?
Ga1 S5 Ba3 91.6(2) . . ?
Ga6 S5 Ba3 92.2(2) 1_556 . ?
Ga2 S5 Ba3 147.2(2) 1_556 . ?
Ga6 S6 Ga5 106.6(2) 4_566 4_565 ?
Ga6 S6 Ga3 108.4(3) 4_566 . ?
Ga5 S6 Ga3 106.2(2) 4_565 . ?
Ga6 S6 Ba2 91.8(2) 4_566 3 ?
Ga5 S6 Ba2 146.1(2) 4_565 3 ?
Ga3 S6 Ba2 94.0(2) . 3 ?
Ga1 S7 Ga5 105.3(3) . . ?
Ga1 S7 Ba3 97.9(2) . . ?
Ga5 S7 Ba3 94.8(2) . . ?
Ga1 S7 Ba3 135.4(3) . 1_554 ?
Ga5 S7 Ba3 89.7(2) . 1_554 ?
Ba3 S7 Ba3 122.8(2) . 1_554 ?
Ga3 S8 Ga4 105.1(3) . 4_565 ?
Ga3 S8 Ba3 136.5(3) . 1_554 ?
Ga4 S8 Ba3 90.1(3) 4_565 1_554 ?
Ga3 S8 Ba2 97.2(3) . 3 ?
Ga4 S8 Ba2 90.3(3) 4_565 3 ?
Ba3 S8 Ba2 123.82(17) 1_554 3 ?
Ga1 S9 Ga2 104.0(3) . . ?
Ga1 S9 Ba2 123.8(3) . . ?
Ga2 S9 Ba2 122.2(3) . . ?
Ga1 S9 Ba1 95.3(2) . 3_545 ?
Ga2 S9 Ba1 89.6(2) . 3_545 ?
Ba2 S9 Ba1 113.8(2) . 3_545 ?
Ga2 S10 Ga2 102.9(4) . 2_565 ?
Ga2 S10 Ba2 122.5(2) . 1_554 ?
Ga2 S10 Ba2 122.5(2) 2_565 1_554 ?
Ga2 S10 Ba1 93.8(3) . 3_544 ?
Ga2 S10 Ba1 93.8(3) 2_565 3_544 ?
Ba2 S10 Ba1 114.3(2) 1_554 3_544 ?
Ga5 S11 Ga5 102.8(4) . 2_575 ?
Ga5 S11 Ba1 124.5(2) . . ?
Ga5 S11 Ba1 124.5(2) 2_575 . ?
Ga5 S11 Ba3 90.8(3) . . ?
Ga5 S11 Ba3 90.8(3) 2_575 . ?
Ba1 S11 Ba3 113.4(2) . . ?
Ga4 S12 Ga4 104.3(4) 2_565 . ?
Ga4 S12 Ba3 92.4(3) 2_565 3_444 ?
Ga4 S12 Ba3 92.4(3) . 3_444 ?

