# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1472033'
_audit_update_record             
;
2016-04-02 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cd S4 Sn'
_chemical_formula_weight         496.67

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'
Cd Cd -0.8075 1.2024 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Fdd2 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   21.566(13)
_cell_length_b                   21.760(13)
_cell_length_c                   13.110(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6152(6)
_cell_formula_units_Z            32
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1766
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6976
_exptl_absorpt_coefficient_mu    11.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5067
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7612
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2697
_reflns_number_gt                1810
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000265(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.450(5)
_refine_ls_number_reflns         2697
_refine_ls_number_parameters     130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.88846(5) 0.87576(7) 0.25859(8) 0.0222(2) Uani 1 1 d U . .
Sn1 Sn 0.81821(4) 0.87523(7) 0.54860(7) 0.0135(2) Uani 1 1 d . . .
Sn2 Sn 0.86213(5) 0.87456(6) 0.00864(6) 0.0132(2) Uani 1 1 d . . .
Cd2 Cd 0.92496(5) 0.87490(8) 0.72865(8) 0.0219(3) Uani 1 1 d . . .
S1 S 0.79092(17) 0.8763(3) 0.3745(3) 0.0151(8) Uani 1 1 d U . .
S2 S 0.97045(16) 0.8756(3) 0.3880(3) 0.0156(10) Uani 1 1 d . . .
S3 S 0.95647(17) 0.8744(3) -0.0915(3) 0.0137(9) Uani 1 1 d . . .
S4 S 0.78199(17) 0.8735(3) -0.1134(3) 0.0164(9) Uani 1 1 d . . .
S5 S 0.8711(3) 0.7893(2) 0.6216(4) 0.0137(11) Uani 1 1 d . . .
S6 S 0.8713(3) 0.9600(2) 0.6239(4) 0.0164(12) Uani 1 1 d . . .
S7 S 0.8693(3) 0.9602(2) 0.1222(4) 0.0168(11) Uani 1 1 d U . .
S8 S 0.8697(3) 0.7903(2) 0.1248(4) 0.0139(10) Uani 1 1 d U . .
Ba1 Ba 1.0000 1.0000 0.0137(2) 0.0152(3) Uani 1 2 d S . .
Ba2 Ba 0.99903(6) 0.74766(2) 0.01125(16) 0.0142(3) Uani 1 1 d . . .
Ba3 Ba 1.0000 1.0000 0.5098(2) 0.0158(3) Uani 1 2 d S . .


_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
Cd1 S2 2.450(4) . ?
Cd1 S8 2.588(6) . ?
Cd1 S1 2.595(4) . ?
Cd1 S7 2.597(6) . ?
Cd1 Ba1 4.051(2) 15_645 ?
Cd1 Ba2 4.078(2) 4_465 ?
Sn1 S1 2.357(4) . ?
Sn1 S6 2.384(6) . ?
Sn1 S5 2.390(5) . ?
Sn1 S2 2.412(4) 4_465 ?
Sn2 S4 2.355(4) . ?
Sn2 S8 2.389(5) . ?
Sn2 S7 2.390(5) . ?
Sn2 S3 2.421(3) . ?
Cd2 S3 2.454(4) 1_556 ?
Cd2 S6 2.580(6) . ?
Cd2 S5 2.605(6) . ?
Cd2 S4 2.605(4) 12_465 ?
S1 Ba1 3.231(7) 15_645 ?
S1 Ba2 3.248(6) 4_465 ?
S2 Sn1 2.412(4) 12_464 ?
S2 Ba2 3.201(6) 6_765 ?
S2 Ba3 3.206(6) . ?
S3 Cd2 2.454(4) 1_554 ?
S3 Ba1 3.202(6) . ?
S3 Ba2 3.203(6) . ?
S4 Cd2 2.605(4) 4_464 ?
S4 Ba2 3.232(6) 11_654 ?
S4 Ba3 3.235(6) 15_644 ?
S5 Ba2 3.253(6) 6_765 ?
S5 Ba3 3.291(6) 15_645 ?
S6 Ba2 3.263(6) 11_655 ?
S6 Ba3 3.271(6) . ?
S7 Ba1 3.275(6) . ?
S7 Ba2 3.300(6) 4_465 ?
S8 Ba1 3.278(6) 15_645 ?
S8 Ba2 3.296(6) . ?
Ba1 S3 3.202(6) 2_775 ?
Ba1 S1 3.231(7) 11_654 ?
Ba1 S1 3.231(7) 12_464 ?
Ba1 S7 3.275(6) 2_775 ?
Ba1 S8 3.278(6) 11_654 ?
Ba1 S8 3.278(6) 12_464 ?
Ba1 Sn2 4.037(2) 2_775 ?
Ba1 Cd1 4.051(2) 11_654 ?
Ba1 Cd1 4.051(2) 12_464 ?
Ba2 S2 3.201(6) 6_764 ?
Ba2 S4 3.232(6) 15_645 ?
Ba2 S1 3.248(6) 12_464 ?
Ba2 S5 3.253(6) 6_764 ?
Ba2 S6 3.263(6) 15_644 ?
Ba2 S7 3.300(6) 12_464 ?
Ba2 Cd1 4.078(2) 12_464 ?
Ba3 S2 3.206(6) 2_775 ?
Ba3 S4 3.235(6) 11_655 ?
Ba3 S4 3.235(6) 12_465 ?
Ba3 S6 3.271(6) 2_775 ?
Ba3 S5 3.291(6) 11_654 ?
Ba3 S5 3.291(6) 12_464 ?

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
S2 Cd1 S8 125.55(19) . . ?
S2 Cd1 S1 100.35(13) . . ?
S8 Cd1 S1 105.84(19) . . ?
S2 Cd1 S7 126.33(19) . . ?
S8 Cd1 S7 90.96(11) . . ?
S1 Cd1 S7 105.73(18) . . ?
S2 Cd1 Ba1 121.33(14) . 15_645 ?
S8 Cd1 Ba1 53.87(13) . 15_645 ?
S1 Cd1 Ba1 52.82(15) . 15_645 ?
S7 Cd1 Ba1 111.82(14) . 15_645 ?
S2 Cd1 Ba2 121.79(14) . 4_465 ?
S8 Cd1 Ba2 112.07(14) . 4_465 ?
S1 Cd1 Ba2 52.73(14) . 4_465 ?
S7 Cd1 Ba2 53.88(13) . 4_465 ?
Ba1 Cd1 Ba2 84.99(5) 15_645 4_465 ?
S1 Sn1 S6 120.9(2) . . ?
S1 Sn1 S5 121.0(2) . . ?
S6 Sn1 S5 102.13(13) . . ?
S1 Sn1 S2 104.61(13) . 4_465 ?
S6 Sn1 S2 102.99(19) . 4_465 ?
S5 Sn1 S2 102.5(2) . 4_465 ?
S4 Sn2 S8 118.4(2) . . ?
S4 Sn2 S7 118.5(2) . . ?
S8 Sn2 S7 101.35(13) . . ?
S4 Sn2 S3 104.39(14) . . ?
S8 Sn2 S3 106.69(19) . . ?
S7 Sn2 S3 106.53(19) . . ?
S3 Cd2 S6 129.73(18) 1_556 . ?
S3 Cd2 S5 129.63(18) 1_556 . ?
S6 Cd2 S5 91.50(11) . . ?
S3 Cd2 S4 101.52(12) 1_556 12_465 ?
S6 Cd2 S4 98.14(18) . 12_465 ?
S5 Cd2 S4 98.92(18) . 12_465 ?
Sn1 S1 Cd1 111.38(16) . . ?
Sn1 S1 Ba1 119.7(2) . 15_645 ?
Cd1 S1 Ba1 87.40(16) . 15_645 ?
Sn1 S1 Ba2 121.3(2) . 4_465 ?
Cd1 S1 Ba2 87.78(15) . 4_465 ?
Ba1 S1 Ba2 115.90(14) 15_645 4_465 ?
Sn1 S2 Cd1 107.13(16) 12_464 . ?
Sn1 S2 Ba2 93.38(16) 12_464 6_765 ?
Cd1 S2 Ba2 119.9(2) . 6_765 ?
Sn1 S2 Ba3 94.29(16) 12_464 . ?
Cd1 S2 Ba3 119.2(2) . . ?
Ba2 S2 Ba3 114.54(13) 6_765 . ?
Sn2 S3 Cd2 106.75(15) . 1_554 ?
Sn2 S3 Ba1 90.68(15) . . ?
Cd2 S3 Ba1 119.4(2) 1_554 . ?
Sn2 S3 Ba2 90.81(15) . . ?
Cd2 S3 Ba2 119.1(2) 1_554 . ?
Ba1 S3 Ba2 118.04(13) . . ?
Sn2 S4 Cd2 109.61(16) . 4_464 ?
Sn2 S4 Ba2 119.3(2) . 11_654 ?
Cd2 S4 Ba2 92.36(16) 4_464 11_654 ?
Sn2 S4 Ba3 120.9(2) . 15_644 ?
Cd2 S4 Ba3 93.44(16) 4_464 15_644 ?
Ba2 S4 Ba3 112.88(14) 11_654 15_644 ?
Sn1 S5 Cd2 82.50(16) . . ?
Sn1 S5 Ba2 115.22(18) . 6_765 ?
Cd2 S5 Ba2 91.87(17) . 6_765 ?
Sn1 S5 Ba3 92.58(18) . 15_645 ?
Cd2 S5 Ba3 104.09(17) . 15_645 ?
Ba2 S5 Ba3 149.71(17) 6_765 15_645 ?
Sn1 S6 Cd2 83.14(16) . . ?
Sn1 S6 Ba2 92.35(19) . 11_655 ?
Cd2 S6 Ba2 104.07(18) . 11_655 ?
Sn1 S6 Ba3 115.09(18) . . ?
Cd2 S6 Ba3 93.08(18) . . ?
Ba2 S6 Ba3 149.35(17) 11_655 . ?
Sn2 S7 Cd1 83.54(16) . . ?
Sn2 S7 Ba1 89.49(16) . . ?
Cd1 S7 Ba1 110.4(2) . . ?
Sn2 S7 Ba2 120.7(2) . 4_465 ?
Cd1 S7 Ba2 86.64(16) . 4_465 ?
Ba1 S7 Ba2 147.47(16) . 4_465 ?
Sn2 S8 Cd1 83.77(16) . . ?
Sn2 S8 Ba1 120.4(2) . 15_645 ?
Cd1 S8 Ba1 86.52(15) . 15_645 ?
Sn2 S8 Ba2 89.18(15) . . ?
Cd1 S8 Ba2 112.1(2) . . ?
Ba1 S8 Ba2 147.36(16) 15_645 . ?
S3 Ba1 S3 129.01(16) . 2_775 ?
S3 Ba1 S1 147.08(7) . 11_654 ?
S3 Ba1 S1 63.11(10) 2_775 11_654 ?
S3 Ba1 S1 63.11(10) . 12_464 ?
S3 Ba1 S1 147.08(7) 2_775 12_464 ?
S1 Ba1 S1 126.54(18) 11_654 12_464 ?
S3 Ba1 S7 131.70(12) . 2_775 ?
S3 Ba1 S7 73.07(10) 2_775 2_775 ?
S1 Ba1 S7 79.33(12) 11_654 2_775 ?
S1 Ba1 S7 78.13(12) 12_464 2_775 ?
S3 Ba1 S7 73.07(10) . . ?
S3 Ba1 S7 131.70(12) 2_775 . ?
S1 Ba1 S7 78.13(12) 11_654 . ?
S1 Ba1 S7 79.33(12) 12_464 . ?
S7 Ba1 S7 128.5(2) 2_775 . ?
S3 Ba1 S8 76.03(12) . 11_654 ?
S3 Ba1 S8 76.31(12) 2_775 11_654 ?
S1 Ba1 S8 78.88(11) 11_654 11_654 ?
S1 Ba1 S8 133.82(12) 12_464 11_654 ?
S7 Ba1 S8 148.04(7) 2_775 11_654 ?
S7 Ba1 S8 68.54(18) . 11_654 ?
S3 Ba1 S8 76.31(12) . 12_464 ?
S3 Ba1 S8 76.03(12) 2_775 12_464 ?
S1 Ba1 S8 133.82(12) 11_654 12_464 ?
S1 Ba1 S8 78.88(11) 12_464 12_464 ?
S7 Ba1 S8 68.54(18) 2_775 12_464 ?
S7 Ba1 S8 148.04(7) . 12_464 ?
S8 Ba1 S8 112.5(2) 11_654 12_464 ?
S3 Ba1 Sn2 141.83(8) . 2_775 ?
S3 Ba1 Sn2 36.85(6) 2_775 2_775 ?
S1 Ba1 Sn2 68.50(9) 11_654 2_775 ?
S1 Ba1 Sn2 112.40(9) 12_464 2_775 ?
S7 Ba1 Sn2 36.30(9) 2_775 2_775 ?
S7 Ba1 Sn2 145.09(10) . 2_775 ?
S8 Ba1 Sn2 112.95(10) 11_654 2_775 ?
S8 Ba1 Sn2 65.92(9) 12_464 2_775 ?
S3 Ba1 Cd1 110.70(9) . 11_654 ?
S3 Ba1 Cd1 68.43(8) 2_775 11_654 ?
S1 Ba1 Cd1 39.79(6) 11_654 11_654 ?
S1 Ba1 Cd1 141.55(8) 12_464 11_654 ?
S7 Ba1 Cd1 117.59(10) 2_775 11_654 ?
S7 Ba1 Cd1 63.33(10) . 11_654 ?
S8 Ba1 Cd1 39.61(10) 11_654 11_654 ?
S8 Ba1 Cd1 138.78(12) 12_464 11_654 ?
Sn2 Ba1 Cd1 94.93(5) 2_775 11_654 ?
S3 Ba1 Cd1 68.43(8) . 12_464 ?
S3 Ba1 Cd1 110.70(9) 2_775 12_464 ?
S1 Ba1 Cd1 141.55(8) 11_654 12_464 ?
S1 Ba1 Cd1 39.79(6) 12_464 12_464 ?
S7 Ba1 Cd1 63.33(10) 2_775 12_464 ?
S7 Ba1 Cd1 117.59(10) . 12_464 ?
S8 Ba1 Cd1 138.78(12) 11_654 12_464 ?
S8 Ba1 Cd1 39.61(10) 12_464 12_464 ?
Sn2 Ba1 Cd1 85.04(5) 2_775 12_464 ?
Cd1 Ba1 Cd1 178.12(7) 11_654 12_464 ?
S2 Ba2 S3 124.64(14) 6_764 . ?
S2 Ba2 S4 66.34(11) 6_764 15_645 ?
S3 Ba2 S4 150.92(11) . 15_645 ?
S2 Ba2 S1 151.86(10) 6_764 12_464 ?
S3 Ba2 S1 62.91(10) . 12_464 ?
S4 Ba2 S1 122.08(15) 15_645 12_464 ?
S2 Ba2 S5 80.81(11) 6_764 6_764 ?
S3 Ba2 S5 130.29(12) . 6_764 ?
S4 Ba2 S5 75.24(11) 15_645 6_764 ?
S1 Ba2 S5 76.48(13) 12_464 6_764 ?
S2 Ba2 S6 70.99(12) 6_764 15_644 ?
S3 Ba2 S6 75.90(13) . 15_644 ?
S4 Ba2 S6 84.62(12) 15_645 15_644 ?
S1 Ba2 S6 133.29(12) 12_464 15_644 ?
S5 Ba2 S6 150.21(8) 6_764 15_644 ?
S2 Ba2 S8 129.66(12) 6_764 . ?
S3 Ba2 S8 72.84(10) . . ?
S4 Ba2 S8 80.23(12) 15_645 . ?
S1 Ba2 S8 77.93(12) 12_464 . ?
S5 Ba2 S8 126.67(16) 6_764 . ?
S6 Ba2 S8 69.33(19) 15_644 . ?
S2 Ba2 S7 78.02(13) 6_764 12_464 ?
S3 Ba2 S7 75.74(12) . 12_464 ?
S4 Ba2 S7 132.53(12) 15_645 12_464 ?
S1 Ba2 S7 78.42(12) 12_464 12_464 ?
S5 Ba2 S7 68.79(18) 6_764 12_464 ?
S6 Ba2 S7 112.9(2) 15_644 12_464 ?
S8 Ba2 S7 146.78(7) . 12_464 ?
S2 Ba2 Cd1 114.22(9) 6_764 12_464 ?
S3 Ba2 Cd1 68.05(8) . 12_464 ?
S4 Ba2 Cd1 136.18(8) 15_645 12_464 ?
S1 Ba2 Cd1 39.49(6) 12_464 12_464 ?
S5 Ba2 Cd1 62.37(10) 6_764 12_464 ?
S6 Ba2 Cd1 138.70(12) 15_644 12_464 ?
S8 Ba2 Cd1 115.96(10) . 12_464 ?
S7 Ba2 Cd1 39.48(10) 12_464 12_464 ?
S2 Ba3 S2 120.26(18) . 2_775 ?
S2 Ba3 S4 156.19(7) . 11_655 ?
S2 Ba3 S4 66.24(11) 2_775 11_655 ?
S2 Ba3 S4 66.24(11) . 12_465 ?
S2 Ba3 S4 156.19(7) 2_775 12_465 ?
S4 Ba3 S4 118.1(2) 11_655 12_465 ?
S2 Ba3 S6 128.39(12) . 2_775 ?
S2 Ba3 S6 80.47(11) 2_775 2_775 ?
S4 Ba3 S6 74.03(12) 11_655 2_775 ?
S4 Ba3 S6 78.76(12) 12_465 2_775 ?
S2 Ba3 S6 80.47(11) . . ?
S2 Ba3 S6 128.39(12) 2_775 . ?
S4 Ba3 S6 78.76(12) 11_655 . ?
S4 Ba3 S6 74.03(12) 12_465 . ?
S6 Ba3 S6 125.6(2) 2_775 . ?
S2 Ba3 S5 77.74(13) . 11_654 ?
S2 Ba3 S5 70.39(12) 2_775 11_654 ?
S4 Ba3 S5 84.12(12) 11_655 11_654 ?
S4 Ba3 S5 131.91(12) 12_465 11_654 ?
S6 Ba3 S5 148.85(7) 2_775 11_654 ?
S6 Ba3 S5 69.35(17) . 11_654 ?
S2 Ba3 S5 70.39(12) . 12_464 ?
S2 Ba3 S5 77.74(13) 2_775 12_464 ?
S4 Ba3 S5 131.91(12) 11_655 12_464 ?
S4 Ba3 S5 84.12(11) 12_465 12_464 ?
S6 Ba3 S5 69.35(17) 2_775 12_464 ?
S6 Ba3 S5 148.85(7) . 12_464 ?
S5 Ba3 S5 113.2(2) 11_654 12_464 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S6 Sn1 S1 Cd1 65.6(3) . . . . ?
S5 Sn1 S1 Cd1 -64.6(3) . . . . ?
S2 Sn1 S1 Cd1 -179.2(2) 4_465 . . . ?
S6 Sn1 S1 Ba1 165.18(18) . . . 15_645 ?
S5 Sn1 S1 Ba1 35.1(2) . . . 15_645 ?
S2 Sn1 S1 Ba1 -79.6(2) 4_465 . . 15_645 ?
S6 Sn1 S1 Ba2 -35.4(2) . . . 4_465 ?
S5 Sn1 S1 Ba2 -165.49(18) . . . 4_465 ?
S2 Sn1 S1 Ba2 79.9(2) 4_465 . . 4_465 ?
S2 Cd1 S1 Sn1 -0.7(3) . . . . ?
S8 Cd1 S1 Sn1 131.1(2) . . . . ?
S7 Cd1 S1 Sn1 -133.3(2) . . . . ?
Ba1 Cd1 S1 Sn1 121.0(3) 15_645 . . . ?
Ba2 Cd1 S1 Sn1 -122.9(3) 4_465 . . . ?
S2 Cd1 S1 Ba1 -121.66(18) . . . 15_645 ?
S8 Cd1 S1 Ba1 10.11(18) . . . 15_645 ?
S7 Cd1 S1 Ba1 105.73(17) . . . 15_645 ?
Ba2 Cd1 S1 Ba1 116.06(13) 4_465 . . 15_645 ?
S2 Cd1 S1 Ba2 122.28(18) . . . 4_465 ?
S8 Cd1 S1 Ba2 -105.96(17) . . . 4_465 ?
S7 Cd1 S1 Ba2 -10.33(19) . . . 4_465 ?
Ba1 Cd1 S1 Ba2 -116.06(13) 15_645 . . 4_465 ?
S8 Cd1 S2 Sn1 61.6(3) . . . 12_464 ?
S1 Cd1 S2 Sn1 179.8(2) . . . 12_464 ?
S7 Cd1 S2 Sn1 -61.8(3) . . . 12_464 ?
Ba1 Cd1 S2 Sn1 127.22(16) 15_645 . . 12_464 ?
Ba2 Cd1 S2 Sn1 -127.89(16) 4_465 . . 12_464 ?
S8 Cd1 S2 Ba2 -42.7(2) . . . 6_765 ?
S1 Cd1 S2 Ba2 75.4(2) . . . 6_765 ?
S7 Cd1 S2 Ba2 -166.17(16) . . . 6_765 ?
Ba1 Cd1 S2 Ba2 22.8(2) 15_645 . . 6_765 ?
Ba2 Cd1 S2 Ba2 127.72(15) 4_465 . . 6_765 ?
S8 Cd1 S2 Ba3 166.82(16) . . . . ?
S1 Cd1 S2 Ba3 -75.1(2) . . . . ?
S7 Cd1 S2 Ba3 43.4(2) . . . . ?
Ba1 Cd1 S2 Ba3 -127.61(14) 15_645 . . . ?
Ba2 Cd1 S2 Ba3 -22.7(2) 4_465 . . . ?
S4 Sn2 S3 Cd2 0.9(3) . . . 1_554 ?
S8 Sn2 S3 Cd2 127.0(2) . . . 1_554 ?
S7 Sn2 S3 Cd2 -125.3(2) . . . 1_554 ?
S4 Sn2 S3 Ba1 121.96(19) . . . . ?
S8 Sn2 S3 Ba1 -111.90(18) . . . . ?
S7 Sn2 S3 Ba1 -4.24(19) . . . . ?
S4 Sn2 S3 Ba2 -119.99(19) . . . . ?
S8 Sn2 S3 Ba2 6.15(18) . . . . ?
S7 Sn2 S3 Ba2 113.81(18) . . . . ?
S8 Sn2 S4 Cd2 62.3(3) . . . 4_464 ?
S7 Sn2 S4 Cd2 -60.9(3) . . . 4_464 ?
S3 Sn2 S4 Cd2 -179.2(2) . . . 4_464 ?
S8 Sn2 S4 Ba2 166.82(17) . . . 11_654 ?
S7 Sn2 S4 Ba2 43.5(2) . . . 11_654 ?
S3 Sn2 S4 Ba2 -74.8(2) . . . 11_654 ?
S8 Sn2 S4 Ba3 -44.4(2) . . . 15_644 ?
S7 Sn2 S4 Ba3 -167.64(18) . . . 15_644 ?
S3 Sn2 S4 Ba3 74.1(2) . . . 15_644 ?
S1 Sn1 S5 Cd2 144.63(15) . . . . ?
S6 Sn1 S5 Cd2 6.81(13) . . . . ?
S2 Sn1 S5 Cd2 -99.64(17) 4_465 . . . ?
S1 Sn1 S5 Ba2 56.1(3) . . . 6_765 ?
S6 Sn1 S5 Ba2 -81.7(2) . . . 6_765 ?
S2 Sn1 S5 Ba2 171.83(19) 4_465 . . 6_765 ?
S1 Sn1 S5 Ba3 -111.49(17) . . . 15_645 ?
S6 Sn1 S5 Ba3 110.68(18) . . . 15_645 ?
S2 Sn1 S5 Ba3 4.24(17) 4_465 . . 15_645 ?
S3 Cd2 S5 Sn1 142.26(14) 1_556 . . . ?
S6 Cd2 S5 Sn1 -6.15(12) . . . . ?
S4 Cd2 S5 Sn1 -104.63(17) 12_465 . . . ?
S3 Cd2 S5 Ba2 -102.55(18) 1_556 . . 6_765 ?
S6 Cd2 S5 Ba2 109.04(16) . . . 6_765 ?
S4 Cd2 S5 Ba2 10.56(16) 12_465 . . 6_765 ?
S3 Cd2 S5 Ba3 51.5(2) 1_556 . . 15_645 ?
S6 Cd2 S5 Ba3 -96.94(19) . . . 15_645 ?
S4 Cd2 S5 Ba3 164.58(17) 12_465 . . 15_645 ?
S1 Sn1 S6 Cd2 -144.73(15) . . . . ?
S5 Sn1 S6 Cd2 -6.86(13) . . . . ?
S2 Sn1 S6 Cd2 99.20(17) 4_465 . . . ?
S1 Sn1 S6 Ba2 111.37(17) . . . 11_655 ?
S5 Sn1 S6 Ba2 -110.76(18) . . . 11_655 ?
S2 Sn1 S6 Ba2 -4.69(18) 4_465 . . 11_655 ?
S1 Sn1 S6 Ba3 -54.5(3) . . . . ?
S5 Sn1 S6 Ba3 83.3(2) . . . . ?
S2 Sn1 S6 Ba3 -170.6(2) 4_465 . . . ?
S3 Cd2 S6 Sn1 -142.20(14) 1_556 . . . ?
S5 Cd2 S6 Sn1 6.16(12) . . . . ?
S4 Cd2 S6 Sn1 105.38(18) 12_465 . . . ?
S3 Cd2 S6 Ba2 -51.5(3) 1_556 . . 11_655 ?
S5 Cd2 S6 Ba2 96.9(2) . . . 11_655 ?
S4 Cd2 S6 Ba2 -163.90(18) 12_465 . . 11_655 ?
S3 Cd2 S6 Ba3 102.88(18) 1_556 . . . ?
S5 Cd2 S6 Ba3 -108.76(17) . . . . ?
S4 Cd2 S6 Ba3 -9.53(17) 12_465 . . . ?
S4 Sn2 S7 Cd1 136.35(16) . . . . ?
S8 Sn2 S7 Cd1 4.94(14) . . . . ?
S3 Sn2 S7 Cd1 -106.48(17) . . . . ?
S4 Sn2 S7 Ba1 -113.02(17) . . . . ?
S8 Sn2 S7 Ba1 115.56(19) . . . . ?
S3 Sn2 S7 Ba1 4.15(19) . . . . ?
S4 Sn2 S7 Ba2 54.2(3) . . . 4_465 ?
S8 Sn2 S7 Ba2 -77.3(2) . . . 4_465 ?
S3 Sn2 S7 Ba2 171.32(19) . . . 4_465 ?
S2 Cd1 S7 Sn2 132.76(17) . . . . ?
S8 Cd1 S7 Sn2 -4.47(12) . . . . ?
S1 Cd1 S7 Sn2 -111.22(18) . . . . ?
Ba1 Cd1 S7 Sn2 -55.52(17) 15_645 . . . ?
Ba2 Cd1 S7 Sn2 -121.4(2) 4_465 . . . ?
S2 Cd1 S7 Ba1 45.7(2) . . . . ?
S8 Cd1 S7 Ba1 -91.50(18) . . . . ?
S1 Cd1 S7 Ba1 161.75(17) . . . . ?
Ba1 Cd1 S7 Ba1 -142.56(12) 15_645 . . . ?
Ba2 Cd1 S7 Ba1 151.6(2) 4_465 . . . ?
S2 Cd1 S7 Ba2 -105.84(19) . . . 4_465 ?
S8 Cd1 S7 Ba2 116.93(19) . . . 4_465 ?
S1 Cd1 S7 Ba2 10.18(19) . . . 4_465 ?
Ba1 Cd1 S7 Ba2 65.87(13) 15_645 . . 4_465 ?
S4 Sn2 S8 Cd1 -136.44(15) . . . . ?
S7 Sn2 S8 Cd1 -4.95(14) . . . . ?
S3 Sn2 S8 Cd1 106.35(17) . . . . ?
S4 Sn2 S8 Ba1 -54.2(3) . . . 15_645 ?
S7 Sn2 S8 Ba1 77.3(2) . . . 15_645 ?
S3 Sn2 S8 Ba1 -171.40(19) . . . 15_645 ?
S4 Sn2 S8 Ba2 111.23(17) . . . . ?
S7 Sn2 S8 Ba2 -117.28(18) . . . . ?
S3 Sn2 S8 Ba2 -5.98(18) . . . . ?
S2 Cd1 S8 Sn2 -133.28(16) . . . . ?
S1 Cd1 S8 Sn2 111.12(18) . . . . ?
S7 Cd1 S8 Sn2 4.47(12) . . . . ?
Ba1 Cd1 S8 Sn2 121.1(2) 15_645 . . . ?
Ba2 Cd1 S8 Sn2 55.46(16) 4_465 . . . ?
S2 Cd1 S8 Ba1 105.64(18) . . . 15_645 ?
S1 Cd1 S8 Ba1 -9.97(18) . . . 15_645 ?
S7 Cd1 S8 Ba1 -116.62(19) . . . 15_645 ?
Ba2 Cd1 S8 Ba1 -65.62(13) 4_465 . . 15_645 ?
S2 Cd1 S8 Ba2 -46.7(2) . . . . ?
S1 Cd1 S8 Ba2 -162.31(16) . . . . ?
S7 Cd1 S8 Ba2 91.03(18) . . . . ?
Ba1 Cd1 S8 Ba2 -152.3(2) 15_645 . . . ?
Ba2 Cd1 S8 Ba2 142.03(11) 4_465 . . . ?
Sn2 S3 Ba1 S3 -127.31(14) . . . 2_775 ?
Cd2 S3 Ba1 S3 -17.59(10) 1_554 . . 2_775 ?
Ba2 S3 Ba1 S3 141.40(13) . . . 2_775 ?
Sn2 S3 Ba1 S1 -26.9(3) . . . 11_654 ?
Cd2 S3 Ba1 S1 82.8(3) 1_554 . . 11_654 ?
Ba2 S3 Ba1 S1 -118.2(3) . . . 11_654 ?
Sn2 S3 Ba1 S1 89.51(13) . . . 12_464 ?
Cd2 S3 Ba1 S1 -160.77(14) 1_554 . . 12_464 ?
Ba2 S3 Ba1 S1 -1.77(12) . . . 12_464 ?
Sn2 S3 Ba1 S7 129.99(17) . . . 2_775 ?
Cd2 S3 Ba1 S7 -120.3(2) 1_554 . . 2_775 ?
Ba2 S3 Ba1 S7 38.7(2) . . . 2_775 ?
Sn2 S3 Ba1 S7 3.10(14) . . . . ?
Cd2 S3 Ba1 S7 112.82(18) 1_554 . . . ?
Ba2 S3 Ba1 S7 -88.18(15) . . . . ?
Sn2 S3 Ba1 S8 -68.33(15) . . . 11_654 ?
Cd2 S3 Ba1 S8 41.39(17) 1_554 . . 11_654 ?
Ba2 S3 Ba1 S8 -159.61(16) . . . 11_654 ?
Sn2 S3 Ba1 S8 173.82(17) . . . 12_464 ?
Cd2 S3 Ba1 S8 -76.46(16) 1_554 . . 12_464 ?
Ba2 S3 Ba1 S8 82.53(15) . . . 12_464 ?
Sn2 S3 Ba1 Sn2 -177.83(8) . . . 2_775 ?
Cd2 S3 Ba1 Sn2 -68.1(2) 1_554 . . 2_775 ?
Ba2 S3 Ba1 Sn2 90.89(16) . . . 2_775 ?
Sn2 S3 Ba1 Cd1 -48.83(14) . . . 11_654 ?
Cd2 S3 Ba1 Cd1 60.89(15) 1_554 . . 11_654 ?
Ba2 S3 Ba1 Cd1 -140.11(10) . . . 11_654 ?
Sn2 S3 Ba1 Cd1 132.96(14) . . . 12_464 ?
Cd2 S3 Ba1 Cd1 -117.32(14) 1_554 . . 12_464 ?
Ba2 S3 Ba1 Cd1 41.67(9) . . . 12_464 ?
Sn2 S7 Ba1 S3 -3.14(14) . . . . ?
Cd1 S7 Ba1 S3 79.77(18) . . . . ?
Ba2 S7 Ba1 S3 -162.3(4) 4_465 . . . ?
Sn2 S7 Ba1 S3 124.45(17) . . . 2_775 ?
Cd1 S7 Ba1 S3 -152.63(15) . . . 2_775 ?
Ba2 S7 Ba1 S3 -34.7(5) 4_465 . . 2_775 ?
Sn2 S7 Ba1 S1 160.72(18) . . . 11_654 ?
Cd1 S7 Ba1 S1 -116.36(19) . . . 11_654 ?
Ba2 S7 Ba1 S1 1.5(4) 4_465 . . 11_654 ?
Sn2 S7 Ba1 S1 -68.07(17) . . . 12_464 ?
Cd1 S7 Ba1 S1 14.84(16) . . . 12_464 ?
Ba2 S7 Ba1 S1 132.7(4) 4_465 . . 12_464 ?
Sn2 S7 Ba1 S7 -133.41(18) . . . 2_775 ?
Cd1 S7 Ba1 S7 -50.50(14) . . . 2_775 ?
Ba2 S7 Ba1 S7 67.4(4) 4_465 . . 2_775 ?
Sn2 S7 Ba1 S8 78.1(2) . . . 11_654 ?
Cd1 S7 Ba1 S8 161.06(18) . . . 11_654 ?
Ba2 S7 Ba1 S8 -81.1(3) 4_465 . . 11_654 ?
Sn2 S7 Ba1 S8 -20.4(3) . . . 12_464 ?
Cd1 S7 Ba1 S8 62.5(3) . . . 12_464 ?
Ba2 S7 Ba1 S8 -179.6(4) 4_465 . . 12_464 ?
Sn2 S7 Ba1 Sn2 177.86(9) . . . 2_775 ?
Cd1 S7 Ba1 Sn2 -99.2(2) . . . 2_775 ?
Ba2 S7 Ba1 Sn2 18.7(5) 4_465 . . 2_775 ?
Sn2 S7 Ba1 Cd1 121.36(19) . . . 11_654 ?
Cd1 S7 Ba1 Cd1 -155.7(2) . . . 11_654 ?
Ba2 S7 Ba1 Cd1 -37.8(3) 4_465 . . 11_654 ?
Sn2 S7 Ba1 Cd1 -56.80(18) . . . 12_464 ?
Cd1 S7 Ba1 Cd1 26.1(2) . . . 12_464 ?
Ba2 S7 Ba1 Cd1 144.0(3) 4_465 . . 12_464 ?
Sn2 S3 Ba2 S2 122.30(13) . . . 6_764 ?
Cd2 S3 Ba2 S2 12.55(19) 1_554 . . 6_764 ?
Ba1 S3 Ba2 S2 -146.50(12) . . . 6_764 ?
Sn2 S3 Ba2 S4 18.5(3) . . . 15_645 ?
Cd2 S3 Ba2 S4 -91.3(3) 1_554 . . 15_645 ?
Ba1 S3 Ba2 S4 109.7(2) . . . 15_645 ?
Sn2 S3 Ba2 S1 -89.44(13) . . . 12_464 ?
Cd2 S3 Ba2 S1 160.82(13) 1_554 . . 12_464 ?
Ba1 S3 Ba2 S1 1.77(12) . . . 12_464 ?
Sn2 S3 Ba2 S5 -128.36(15) . . . 6_764 ?
Cd2 S3 Ba2 S5 121.89(18) 1_554 . . 6_764 ?
Ba1 S3 Ba2 S5 -37.16(19) . . . 6_764 ?
Sn2 S3 Ba2 S6 67.88(16) . . . 15_644 ?
Cd2 S3 Ba2 S6 -41.87(17) 1_554 . . 15_644 ?
Ba1 S3 Ba2 S6 159.08(17) . . . 15_644 ?
Sn2 S3 Ba2 S8 -4.47(14) . . . . ?
Cd2 S3 Ba2 S8 -114.21(18) 1_554 . . . ?
Ba1 S3 Ba2 S8 86.74(15) . . . . ?
Sn2 S3 Ba2 S7 -173.54(17) . . . 12_464 ?
Cd2 S3 Ba2 S7 76.71(17) 1_554 . . 12_464 ?
Ba1 S3 Ba2 S7 -82.34(15) . . . 12_464 ?
Sn2 S3 Ba2 Cd1 -132.68(14) . . . 12_464 ?
Cd2 S3 Ba2 Cd1 117.58(14) 1_554 . . 12_464 ?
Ba1 S3 Ba2 Cd1 -41.47(9) . . . 12_464 ?
Sn2 S8 Ba2 S2 -116.59(17) . . . 6_764 ?
Cd1 S8 Ba2 S2 160.48(15) . . . 6_764 ?
Ba1 S8 Ba2 S2 39.7(4) 15_645 . . 6_764 ?
Sn2 S8 Ba2 S3 4.53(14) . . . . ?
Cd1 S8 Ba2 S3 -78.41(17) . . . . ?
Ba1 S8 Ba2 S3 160.8(4) 15_645 . . . ?
Sn2 S8 Ba2 S4 -164.39(17) . . . 15_645 ?
Cd1 S8 Ba2 S4 112.68(18) . . . 15_645 ?
Ba1 S8 Ba2 S4 -8.1(3) 15_645 . . 15_645 ?
Sn2 S8 Ba2 S1 69.60(17) . . . 12_464 ?
Cd1 S8 Ba2 S1 -13.33(16) . . . 12_464 ?
Ba1 S8 Ba2 S1 -134.1(4) 15_645 . . 12_464 ?
Sn2 S8 Ba2 S5 132.39(17) . . . 6_764 ?
Cd1 S8 Ba2 S5 49.46(18) . . . 6_764 ?
Ba1 S8 Ba2 S5 -71.3(3) 15_645 . . 6_764 ?
Sn2 S8 Ba2 S6 -76.5(2) . . . 15_644 ?
Cd1 S8 Ba2 S6 -159.43(19) . . . 15_644 ?
Ba1 S8 Ba2 S6 79.8(3) 15_645 . . 15_644 ?
Sn2 S8 Ba2 S7 24.1(2) . . . 12_464 ?
Cd1 S8 Ba2 S7 -58.8(3) . . . 12_464 ?
Ba1 S8 Ba2 S7 -179.6(4) 15_645 . . 12_464 ?
Sn2 S8 Ba2 Cd1 58.69(17) . . . 12_464 ?
Cd1 S8 Ba2 Cd1 -24.25(18) . . . 12_464 ?
Ba1 S8 Ba2 Cd1 -145.1(3) 15_645 . . 12_464 ?
Sn1 S2 Ba3 S2 58.76(10) 12_464 . . 2_775 ?
Cd1 S2 Ba3 S2 -53.58(14) . . . 2_775 ?
Ba2 S2 Ba3 S2 154.45(13) 6_765 . . 2_775 ?
Sn1 S2 Ba3 S4 158.4(3) 12_464 . . 11_655 ?
Cd1 S2 Ba3 S4 46.0(5) . . . 11_655 ?
Ba2 S2 Ba3 S4 -106.0(4) 6_765 . . 11_655 ?
Sn1 S2 Ba3 S4 -95.46(13) 12_464 . . 12_465 ?
Cd1 S2 Ba3 S4 152.20(15) . . . 12_465 ?
Ba2 S2 Ba3 S4 0.23(12) 6_765 . . 12_465 ?
Sn1 S2 Ba3 S6 -43.8(2) 12_464 . . 2_775 ?
Cd1 S2 Ba3 S6 -156.15(16) . . . 2_775 ?
Ba2 S2 Ba3 S6 51.88(19) 6_765 . . 2_775 ?
Sn1 S2 Ba3 S6 -172.11(16) 12_464 . . . ?
Cd1 S2 Ba3 S6 75.55(18) . . . . ?
Ba2 S2 Ba3 S6 -76.42(15) 6_765 . . . ?
Sn1 S2 Ba3 S5 117.13(17) 12_464 . . 11_654 ?
Cd1 S2 Ba3 S5 4.79(17) . . . 11_654 ?
Ba2 S2 Ba3 S5 -147.18(15) 6_765 . . 11_654 ?
Sn1 S2 Ba3 S5 -3.28(13) 12_464 . . 12_464 ?
Cd1 S2 Ba3 S5 -115.6(2) . . . 12_464 ?
Ba2 S2 Ba3 S5 92.41(15) 6_765 . . 12_464 ?
Sn1 S6 Ba3 S2 -8.1(2) . . . . ?
Cd2 S6 Ba3 S2 75.75(15) . . . . ?
Ba2 S6 Ba3 S2 -159.6(4) 11_655 . . . ?
Sn1 S6 Ba3 S2 113.1(2) . . . 2_775 ?
Cd2 S6 Ba3 S2 -163.00(14) . . . 2_775 ?
Ba2 S6 Ba3 S2 -38.4(5) 11_655 . . 2_775 ?
Sn1 S6 Ba3 S4 160.2(2) . . . 11_655 ?
Cd2 S6 Ba3 S4 -115.96(17) . . . 11_655 ?
Ba2 S6 Ba3 S4 8.7(4) 11_655 . . 11_655 ?
Sn1 S6 Ba3 S4 -76.0(2) . . . 12_465 ?
Cd2 S6 Ba3 S4 7.89(14) . . . 12_465 ?
Ba2 S6 Ba3 S4 132.5(4) 11_655 . . 12_465 ?
Sn1 S6 Ba3 S6 -139.0(2) . . . 2_775 ?
Cd2 S6 Ba3 S6 -55.11(12) . . . 2_775 ?
Ba2 S6 Ba3 S6 69.5(4) 11_655 . . 2_775 ?
Sn1 S6 Ba3 S5 72.3(3) . . . 11_654 ?
Cd2 S6 Ba3 S5 156.14(16) . . . 11_654 ?
Ba2 S6 Ba3 S5 -79.2(4) 11_655 . . 11_654 ?
Sn1 S6 Ba3 S5 -28.8(3) . . . 12_464 ?
Cd2 S6 Ba3 S5 55.1(3) . . . 12_464 ?
Ba2 S6 Ba3 S5 179.7(4) 11_655 . . 12_464 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.192
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1472034'
_audit_update_record             
;
2016-04-02 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Cd S8 Sn2'
_chemical_formula_weight         1018.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I-43d '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   14.679(3)
_cell_length_b                   14.679(3)
_cell_length_c                   14.679(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3162.9(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    928
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      19.6

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.277
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    12.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9038
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         27.59
_reflns_number_total             620
_reflns_number_gt                562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0148P)²+16.9956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000124(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_number_reflns         620
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.97853(3) 0.47853(3) 1.02147(3) 0.0171(2) Uani 1 3 d S . .
Ba1 Ba 1.0000 0.7500 0.98228(5) 0.0360(2) Uani 1 2 d S . .
Cd1 Cd 1.0000 0.2500 0.8750 0.0258(4) Uani 0.67 4 d SP . .
S1 S 1.08495(12) 0.39096(12) 0.93379(12) 0.0195(4) Uani 1 1 d . . .
S2 S 0.88648(12) 0.38648(12) 1.11352(12) 0.0283(8) Uani 1 3 d S . .


_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
Sn1 S2 2.340(3) . ?
Sn1 S1 2.3977(18) 8_746 ?
Sn1 S1 2.3977(18) 11_567 ?
Sn1 S1 2.3977(18) . ?
Sn1 Ba1 4.0385(10) 11_567 ?
Sn1 Ba1 4.0385(10) 31_664 ?
Sn1 Ba1 4.0385(10) . ?
Ba1 S2 3.1353(14) 14_664 ?
Ba1 S2 3.1353(14) 37_544 ?
Ba1 S1 3.2058(19) 30_466 ?
Ba1 S1 3.2058(19) 8_746 ?
Ba1 S1 3.2885(19) 11_567 ?
Ba1 S1 3.2885(19) 34_646 ?
Ba1 S1 3.499(2) 19_765 ?
Ba1 S1 3.499(2) 41_445 ?
Ba1 Sn1 4.0385(10) 26_664 ?
Ba1 Cd1 4.1112(9) 9_655 ?
Ba1 Cd1 4.1112(9) 11_567 ?
Cd1 S1 2.5654(18) . ?
Cd1 S1 2.5654(18) 26_654 ?
Cd1 S1 2.5654(18) 40_536 ?
Cd1 S1 2.5654(18) 15_566 ?
Cd1 Ba1 4.1112(9) 5_545 ?
Cd1 Ba1 4.1112(9) 17_545 ?
Cd1 Ba1 4.1112(9) 31_664 ?
Cd1 Ba1 4.1112(9) 43_654 ?
S1 Ba1 3.2058(19) 11_567 ?
S1 Ba1 3.2885(19) 31_664 ?
S1 Ba1 3.499(2) 17_545 ?
S2 Ba1 3.1353(14) 43_654 ?
S2 Ba1 3.1353(14) 13_545 ?
S2 Ba1 3.1353(14) 23_647 ?

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
S2 Sn1 S1 112.12(4) . 8_746 ?
S2 Sn1 S1 112.12(5) . 11_567 ?
S1 Sn1 S1 106.70(5) 8_746 11_567 ?
S2 Sn1 S1 112.12(5) . . ?
S1 Sn1 S1 106.70(5) 8_746 . ?
S1 Sn1 S1 106.70(5) 11_567 . ?
S2 Sn1 Ba1 134.19(5) . 11_567 ?
S1 Sn1 Ba1 54.51(4) 8_746 11_567 ?
S1 Sn1 Ba1 113.69(5) 11_567 11_567 ?
S1 Sn1 Ba1 52.53(4) . 11_567 ?
S2 Sn1 Ba1 134.19(5) . 31_664 ?
S1 Sn1 Ba1 113.69(5) 8_746 31_664 ?
S1 Sn1 Ba1 52.53(4) 11_567 31_664 ?
S1 Sn1 Ba1 54.51(4) . 31_664 ?
Ba1 Sn1 Ba1 76.783(15) 11_567 31_664 ?
S2 Sn1 Ba1 134.19(5) . . ?
S1 Sn1 Ba1 52.53(4) 8_746 . ?
S1 Sn1 Ba1 54.51(4) 11_567 . ?
S1 Sn1 Ba1 113.69(5) . . ?
Ba1 Sn1 Ba1 76.783(15) 11_567 . ?
Ba1 Sn1 Ba1 76.783(15) 31_664 . ?
S2 Ba1 S2 112.43(5) 14_664 37_544 ?
S2 Ba1 S1 74.17(5) 14_664 30_466 ?
S2 Ba1 S1 156.66(5) 37_544 30_466 ?
S2 Ba1 S1 156.66(5) 14_664 8_746 ?
S2 Ba1 S1 74.17(5) 37_544 8_746 ?
S1 Ba1 S1 109.04(7) 30_466 8_746 ?
S2 Ba1 S1 87.60(6) 14_664 11_567 ?
S2 Ba1 S1 73.03(5) 37_544 11_567 ?
S1 Ba1 S1 130.29(5) 30_466 11_567 ?
S1 Ba1 S1 72.64(6) 8_746 11_567 ?
S2 Ba1 S1 73.03(5) 14_664 34_646 ?
S2 Ba1 S1 87.60(6) 37_544 34_646 ?
S1 Ba1 S1 72.64(6) 30_466 34_646 ?
S1 Ba1 S1 130.29(5) 8_746 34_646 ?
S1 Ba1 S1 145.07(6) 11_567 34_646 ?
S2 Ba1 S1 131.69(6) 14_664 19_765 ?
S2 Ba1 S1 94.32(3) 37_544 19_765 ?
S1 Ba1 S1 67.27(2) 30_466 19_765 ?
S1 Ba1 S1 67.27(2) 8_746 19_765 ?
S1 Ba1 S1 139.89(5) 11_567 19_765 ?
S1 Ba1 S1 68.58(5) 34_646 19_765 ?
S2 Ba1 S1 94.32(3) 14_664 41_445 ?
S2 Ba1 S1 131.69(6) 37_544 41_445 ?
S1 Ba1 S1 67.27(2) 30_466 41_445 ?
S1 Ba1 S1 67.27(2) 8_746 41_445 ?
S1 Ba1 S1 68.58(5) 11_567 41_445 ?
S1 Ba1 S1 139.89(5) 34_646 41_445 ?
S1 Ba1 S1 96.52(6) 19_765 41_445 ?
S2 Ba1 Sn1 66.71(5) 14_664 26_664 ?
S2 Ba1 Sn1 123.63(5) 37_544 26_664 ?
S1 Ba1 Sn1 36.41(3) 30_466 26_664 ?
S1 Ba1 Sn1 129.75(4) 8_746 26_664 ?
S1 Ba1 Sn1 152.90(3) 11_567 26_664 ?
S1 Ba1 Sn1 36.41(3) 34_646 26_664 ?
S1 Ba1 Sn1 64.98(3) 19_765 26_664 ?
S1 Ba1 Sn1 103.49(3) 41_445 26_664 ?
S2 Ba1 Sn1 123.63(5) 14_664 . ?
S2 Ba1 Sn1 66.71(5) 37_544 . ?
S1 Ba1 Sn1 129.75(4) 30_466 . ?
S1 Ba1 Sn1 36.41(3) 8_746 . ?
S1 Ba1 Sn1 36.41(3) 11_567 . ?
S1 Ba1 Sn1 152.90(3) 34_646 . ?
S1 Ba1 Sn1 103.49(3) 19_765 . ?
S1 Ba1 Sn1 64.98(3) 41_445 . ?
Sn1 Ba1 Sn1 163.62(2) 26_664 . ?
S2 Ba1 Cd1 111.61(4) 14_664 9_655 ?
S2 Ba1 Cd1 72.66(4) 37_544 9_655 ?
S1 Ba1 Cd1 84.07(3) 30_466 9_655 ?
S1 Ba1 Cd1 91.72(3) 8_746 9_655 ?
S1 Ba1 Cd1 145.05(3) 11_567 9_655 ?
S1 Ba1 Cd1 38.59(3) 34_646 9_655 ?
S1 Ba1 Cd1 38.35(3) 19_765 9_655 ?
S1 Ba1 Cd1 134.43(3) 41_445 9_655 ?
Sn1 Ba1 Cd1 58.731(6) 26_664 9_655 ?
Sn1 Ba1 Cd1 120.069(6) . 9_655 ?
S2 Ba1 Cd1 72.66(4) 14_664 11_567 ?
S2 Ba1 Cd1 111.61(4) 37_544 11_567 ?
S1 Ba1 Cd1 91.72(3) 30_466 11_567 ?
S1 Ba1 Cd1 84.07(3) 8_746 11_567 ?
S1 Ba1 Cd1 38.59(3) 11_567 11_567 ?
S1 Ba1 Cd1 145.05(3) 34_646 11_567 ?
S1 Ba1 Cd1 134.43(3) 19_765 11_567 ?
S1 Ba1 Cd1 38.35(3) 41_445 11_567 ?
Sn1 Ba1 Cd1 120.069(6) 26_664 11_567 ?
Sn1 Ba1 Cd1 58.731(6) . 11_567 ?
Cd1 Ba1 Cd1 172.75(2) 9_655 11_567 ?
S1 Cd1 S1 140.69(8) . 26_654 ?
S1 Cd1 S1 96.50(2) . 40_536 ?
S1 Cd1 S1 96.50(2) 26_654 40_536 ?
S1 Cd1 S1 96.50(2) . 15_566 ?
S1 Cd1 S1 96.50(2) 26_654 15_566 ?
S1 Cd1 S1 140.69(8) 40_536 15_566 ?
S1 Cd1 Ba1 154.27(4) . 5_545 ?
S1 Cd1 Ba1 53.09(4) 26_654 5_545 ?
S1 Cd1 Ba1 103.46(4) 40_536 5_545 ?
S1 Cd1 Ba1 57.79(4) 15_566 5_545 ?
S1 Cd1 Ba1 57.79(4) . 17_545 ?
S1 Cd1 Ba1 103.46(4) 26_654 17_545 ?
S1 Cd1 Ba1 154.27(4) 40_536 17_545 ?
S1 Cd1 Ba1 53.09(4) 15_566 17_545 ?
Ba1 Cd1 Ba1 101.5 5_545 17_545 ?
S1 Cd1 Ba1 53.09(4) . 31_664 ?
S1 Cd1 Ba1 154.27(4) 26_654 31_664 ?
S1 Cd1 Ba1 57.79(4) 40_536 31_664 ?
S1 Cd1 Ba1 103.46(4) 15_566 31_664 ?
Ba1 Cd1 Ba1 126.985(1) 5_545 31_664 ?
Ba1 Cd1 Ba1 101.5 17_545 31_664 ?
S1 Cd1 Ba1 103.46(4) . 43_654 ?
S1 Cd1 Ba1 57.79(4) 26_654 43_654 ?
S1 Cd1 Ba1 53.09(4) 40_536 43_654 ?
S1 Cd1 Ba1 154.27(4) 15_566 43_654 ?
Ba1 Cd1 Ba1 101.5 5_545 43_654 ?
Ba1 Cd1 Ba1 126.985(1) 17_545 43_654 ?
Ba1 Cd1 Ba1 101.5 31_664 43_654 ?
Sn1 S1 Cd1 107.24(7) . . ?
Sn1 S1 Ba1 91.06(5) . 11_567 ?
Cd1 S1 Ba1 159.63(7) . 11_567 ?
Sn1 S1 Ba1 89.08(5) . 31_664 ?
Cd1 S1 Ba1 88.32(5) . 31_664 ?
Ba1 S1 Ba1 101.13(5) 11_567 31_664 ?
Sn1 S1 Ba1 131.22(6) . 17_545 ?
Cd1 S1 Ba1 83.86(5) . 17_545 ?
Ba1 S1 Ba1 77.22(4) 11_567 17_545 ?
Ba1 S1 Ba1 139.44(5) 31_664 17_545 ?
Sn1 S2 Ba1 112.53(5) . 43_654 ?
Sn1 S2 Ba1 112.53(5) . 13_545 ?
Ba1 S2 Ba1 106.25(6) 43_654 13_545 ?
Sn1 S2 Ba1 112.53(5) . 23_647 ?
Ba1 S2 Ba1 106.25(6) 43_654 23_647 ?
Ba1 S2 Ba1 106.25(6) 13_545 23_647 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.135
