# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1884180'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag2 Ba6 Mn S16 Sn4'
_chemical_formula_weight         2082.44

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_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+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                   14.7064(6)
_cell_length_b                   14.7064(6)
_cell_length_c                   14.7064(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3180.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4935
_cell_measurement_theta_min      2.7701
_cell_measurement_theta_max      27.4547

_exptl_crystal_description       ï?1/2ï?1/2Prismï?1/2ï?1/2
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.349
_exptl_crystal_F_000             3644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    13.003
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_reflns_number            11295
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  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       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.393
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             611
_reflns_number_gt                611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.995

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0117P)²+5.2585P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         611
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0093
_refine_ls_R_factor_gt           0.0093
_refine_ls_wR_factor_ref         0.0232
_refine_ls_wR_factor_gt          0.0232
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_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_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 1.000000 0.750000 0.98278(2) 0.01823(10) Uani 1 2 d S T P . .
Sn1 Sn 1.02186(2) 1.02186(2) 1.02186(2) 0.01156(12) Uani 1 3 d S T P . .
Mn1 Mn 0.750000 0.625000 1.000000 0.008(3) Uani 0.3333 4 d S T P . .
Ag1 Ag 0.750000 0.625000 1.000000 0.0378(14) Uani 0.6666 4 d S T P . .
S1 S 0.86414(6) 0.86414(6) 0.86414(6) 0.0172(4) Uani 1 3 d S T P . .
S2 S 0.88982(6) 0.56577(6) 0.91579(6) 0.0153(2) 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
Ba1 S1 3.1391(7) 26_664 ?
Ba1 S1 3.1392(7) . ?
Ba1 S2 3.2234(10) 34_646 ?
Ba1 S2 3.2234(10) 11_567 ?
Ba1 S2 3.3071(10) . ?
Ba1 S2 3.3071(10) 26_664 ?
Ba1 S2 3.4948(10) 21 ?
Ba1 S2 3.4948(10) 48_654 ?
Ba1 Sn1 4.0520(3) . ?
Ba1 Sn1 4.0520(3) 26_664 ?
Ba1 Ba1 4.1830(7) 39_466 ?
Sn1 S1 2.3505(17) 13 ?
Sn1 S2 2.4044(9) 26_664 ?
Sn1 S2 2.4044(9) 34_646 ?
Sn1 S2 2.4044(9) 30_466 ?
Mn1 S2 2.5535(10) . ?
Mn1 S2 2.5535(10) 48_654 ?
Mn1 S2 2.5535(10) 22_466 ?
Mn1 S2 2.5535(10) 27_646 ?
Ag1 S2 2.5535(10) . ?
Ag1 S2 2.5535(10) 48_654 ?
Ag1 S2 2.5535(10) 22_466 ?
Ag1 S2 2.5535(10) 27_646 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ba1 S1 112.46(3) 26_664 . ?
S1 Ba1 S2 156.71(3) 26_664 34_646 ?
S1 Ba1 S2 74.20(3) . 34_646 ?
S1 Ba1 S2 74.19(3) 26_664 11_567 ?
S1 Ba1 S2 156.71(3) . 11_567 ?
S2 Ba1 S2 108.93(4) 34_646 11_567 ?
S1 Ba1 S2 73.03(3) 26_664 . ?
S1 Ba1 S2 87.74(3) . . ?
S2 Ba1 S2 130.23(3) 34_646 . ?
S2 Ba1 S2 72.57(3) 11_567 . ?
S1 Ba1 S2 87.74(3) 26_664 26_664 ?
S1 Ba1 S2 73.03(3) . 26_664 ?
S2 Ba1 S2 72.57(3) 34_646 26_664 ?
S2 Ba1 S2 130.23(3) 11_567 26_664 ?
S2 Ba1 S2 145.34(3) . 26_664 ?
S1 Ba1 S2 94.085(17) 26_664 21 ?
S1 Ba1 S2 131.56(3) . 21 ?
S2 Ba1 S2 67.413(12) 34_646 21 ?
S2 Ba1 S2 67.413(12) 11_567 21 ?
S2 Ba1 S2 139.95(3) . 21 ?
S2 Ba1 S2 68.18(3) 26_664 21 ?
S1 Ba1 S2 131.56(3) 26_664 48_654 ?
S1 Ba1 S2 94.085(17) . 48_654 ?
S2 Ba1 S2 67.413(12) 34_646 48_654 ?
S2 Ba1 S2 67.413(12) 11_567 48_654 ?
S2 Ba1 S2 68.18(3) . 48_654 ?
S2 Ba1 S2 139.94(3) 26_664 48_654 ?
S2 Ba1 S2 97.28(3) 21 48_654 ?
S1 Ba1 Sn1 123.78(3) 26_664 . ?
S1 Ba1 Sn1 66.53(3) . . ?
S2 Ba1 Sn1 36.393(17) 34_646 . ?
S2 Ba1 Sn1 129.799(19) 11_567 . ?
S2 Ba1 Sn1 152.809(17) . . ?
S2 Ba1 Sn1 36.391(16) 26_664 . ?
S2 Ba1 Sn1 65.029(16) 21 . ?
S2 Ba1 Sn1 103.575(16) 48_654 . ?
S1 Ba1 Sn1 66.53(3) 26_664 26_664 ?
S1 Ba1 Sn1 123.78(3) . 26_664 ?
S2 Ba1 Sn1 129.799(19) 34_646 26_664 ?
S2 Ba1 Sn1 36.393(17) 11_567 26_664 ?
S2 Ba1 Sn1 36.391(16) . 26_664 ?
S2 Ba1 Sn1 152.810(17) 26_664 26_664 ?
S2 Ba1 Sn1 103.575(16) 21 26_664 ?
S2 Ba1 Sn1 65.029(16) 48_654 26_664 ?
Sn1 Ba1 Sn1 163.692(11) . 26_664 ?
S1 Ba1 Ba1 123.768(14) 26_664 39_466 ?
S1 Ba1 Ba1 123.769(14) . 39_466 ?
S2 Ba1 Ba1 54.463(17) 34_646 39_466 ?
S2 Ba1 Ba1 54.463(17) 11_567 39_466 ?
S2 Ba1 Ba1 107.332(17) . 39_466 ?
S2 Ba1 Ba1 107.332(17) 26_664 39_466 ?
S2 Ba1 Ba1 48.638(17) 21 39_466 ?
S2 Ba1 Ba1 48.638(17) 48_654 39_466 ?
Sn1 Ba1 Ba1 81.846(6) . 39_466 ?
Sn1 Ba1 Ba1 81.846(6) 26_664 39_466 ?
S1 Sn1 S2 111.85(2) 13 26_664 ?
S1 Sn1 S2 111.85(2) 13 34_646 ?
S2 Sn1 S2 106.99(3) 26_664 34_646 ?
S1 Sn1 S2 111.85(2) 13 30_466 ?
S2 Sn1 S2 106.99(3) 26_664 30_466 ?
S2 Sn1 S2 106.99(3) 34_646 30_466 ?
S1 Sn1 Ba1 134.216(5) 13 . ?
S2 Sn1 Ba1 54.69(2) 26_664 . ?
S2 Sn1 Ba1 52.70(2) 34_646 . ?
S2 Sn1 Ba1 113.92(3) 30_466 . ?
S1 Sn1 Ba1 134.217(5) 13 9 ?
S2 Sn1 Ba1 113.92(3) 26_664 9 ?
S2 Sn1 Ba1 54.69(2) 34_646 9 ?
S2 Sn1 Ba1 52.70(2) 30_466 9 ?
Ba1 Sn1 Ba1 76.732(8) . 9 ?
S1 Sn1 Ba1 134.217(5) 13 5 ?
S2 Sn1 Ba1 52.70(2) 26_664 5 ?
S2 Sn1 Ba1 113.92(3) 34_646 5 ?
S2 Sn1 Ba1 54.69(2) 30_466 5 ?
Ba1 Sn1 Ba1 76.733(8) . 5 ?
Ba1 Sn1 Ba1 76.732(8) 9 5 ?
S2 Mn1 S2 96.682(14) . 48_654 ?
S2 Mn1 S2 96.683(14) . 22_466 ?
S2 Mn1 S2 140.11(4) 48_654 22_466 ?
S2 Mn1 S2 140.11(4) . 27_646 ?
S2 Mn1 S2 96.683(14) 48_654 27_646 ?
S2 Mn1 S2 96.683(14) 22_466 27_646 ?
S2 Ag1 S2 96.682(14) . 48_654 ?
S2 Ag1 S2 96.683(14) . 22_466 ?
S2 Ag1 S2 140.11(4) 48_654 22_466 ?
S2 Ag1 S2 140.11(4) . 27_646 ?
S2 Ag1 S2 96.683(14) 48_654 27_646 ?
S2 Ag1 S2 96.683(14) 22_466 27_646 ?
Sn1 S1 Ba1 112.31(3) 37_444 9 ?
Sn1 S1 Ba1 112.31(3) 37_444 5 ?
Ba1 S1 Ba1 106.49(3) 9 5 ?
Sn1 S1 Ba1 112.31(3) 37_444 . ?
Ba1 S1 Ba1 106.48(3) 9 . ?
Ba1 S1 Ba1 106.49(3) 5 . ?
Sn1 S2 Ag1 107.65(4) 26_664 . ?
Sn1 S2 Mn1 107.65(4) 26_664 . ?
Ag1 S2 Mn1 0.0 . . ?
Sn1 S2 Ba1 90.91(3) 26_664 31_664 ?
Ag1 S2 Ba1 159.59(4) . 31_664 ?
Mn1 S2 Ba1 159.59(4) . 31_664 ?
Sn1 S2 Ba1 88.92(3) 26_664 . ?
Ag1 S2 Ba1 88.32(3) . . ?
Mn1 S2 Ba1 88.32(3) . . ?
Ba1 S2 Ba1 100.74(3) 31_664 . ?
Sn1 S2 Ba1 131.39(4) 26_664 45_444 ?
Ag1 S2 Ba1 84.30(3) . 45_444 ?
Mn1 S2 Ba1 84.30(3) . 45_444 ?
Ba1 S2 Ba1 76.90(2) 31_664 45_444 ?
Ba1 S2 Ba1 139.32(3) . 45_444 ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1884181'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 Li2 Mn S16 Sn4'
_chemical_formula_weight         1880.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Mn Mn 0.3368 0.7283 '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                   14.6080(5)
_cell_length_b                   14.6080(5)
_cell_length_c                   14.6080(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3117.26(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5622
_cell_measurement_theta_min      2.7888
_cell_measurement_theta_max      27.4045

_exptl_crystal_description       Prism
_exptl_crystal_colour            Light-yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3292
_exptl_absorpt_coefficient_mu    12.046
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12316
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         27.49
_reflns_number_total             593
_reflns_number_gt                590
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0143P)²+0.9092P] 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       0.00064(2)
_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   0.04(2)
_refine_ls_number_reflns         593
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0122
_refine_ls_R_factor_gt           0.0121
_refine_ls_wR_factor_ref         0.0280
_refine_ls_wR_factor_gt          0.0279
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003

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
Ba1 Ba 0.5000 0.2500 0.98502(2) 0.01744(9) Uani 1 2 d S . .
Sn1 Sn 0.477524(13) 0.522476(13) 1.022476(13) 0.01062(10) Uani 1 3 d S . .
S2 S 0.43313(5) 0.08150(5) 1.11305(5) 0.01366(18) Uani 1 1 d . . .
S1 S 0.36551(5) 0.13449(5) 0.86551(5) 0.0180(3) Uani 1 3 d S . .
Mn1 Mn 0.3750 0.0000 1.2500 0.0150(7) Uani 0.323(3) 4 d SP . 1
Li1 Li 0.3750 0.0000 1.2500 0.0150(7) Uani 0.68 4 d SP . 2


_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
Ba1 S1 3.1233(5) . ?
Ba1 S1 3.1233(5) 26_554 ?
Ba1 S2 3.2420(8) 26_554 ?
Ba1 S2 3.2420(8) . ?
Ba1 S2 3.2907(8) 32_645 ?
Ba1 S2 3.2907(8) 6_456 ?
Ba1 S2 3.4551(8) 16_547 ?
Ba1 S2 3.4551(8) 39_456 ?
Ba1 Sn1 4.0311(3) . ?
Ba1 Sn1 4.0311(3) 26_554 ?
Ba1 Li1 4.08891(14) 5_456 ?
Ba1 Li1 4.08892(15) 6_456 ?
Sn1 S1 2.3539(14) 13 ?
Sn1 S2 2.4002(8) 32_645 ?
Sn1 S2 2.4002(8) 26_554 ?
Sn1 S2 2.4002(8) 33_545 ?
Sn1 Ba1 4.0311(3) 7_665 ?
Sn1 Ba1 4.0311(3) 33_545 ?
S2 Sn1 2.4002(8) 26_554 ?
S2 Mn1 2.4781(7) . ?
S2 Ba1 3.2907(8) 35_456 ?
S2 Ba1 3.4551(8) 39_456 ?
S1 Sn1 2.3539(14) 37_444 ?
S1 Ba1 3.1233(5) 35_456 ?
S1 Ba1 3.1233(5) 29_445 ?
Mn1 S2 2.4781(7) 18_536 ?
Mn1 S2 2.4781(7) 43 ?
Mn1 S2 2.4781(7) 28_447 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ba1 S1 112.03(2) . 26_554 ?
S1 Ba1 S2 157.24(2) . 26_554 ?
S1 Ba1 S2 73.91(2) 26_554 26_554 ?
S1 Ba1 S2 73.91(2) . . ?
S1 Ba1 S2 157.24(2) 26_554 . ?
S2 Ba1 S2 109.54(3) 26_554 . ?
S1 Ba1 S2 87.62(2) . 32_645 ?
S1 Ba1 S2 73.23(2) 26_554 32_645 ?
S2 Ba1 S2 72.80(3) 26_554 32_645 ?
S2 Ba1 S2 129.52(2) . 32_645 ?
S1 Ba1 S2 73.23(2) . 6_456 ?
S1 Ba1 S2 87.62(2) 26_554 6_456 ?
S2 Ba1 S2 129.52(2) 26_554 6_456 ?
S2 Ba1 S2 72.80(3) . 6_456 ?
S2 Ba1 S2 145.65(3) 32_645 6_456 ?
S1 Ba1 S2 130.88(3) . 16_547 ?
S1 Ba1 S2 93.650(14) 26_554 16_547 ?
S2 Ba1 S2 68.251(10) 26_554 16_547 ?
S2 Ba1 S2 68.251(10) . 16_547 ?
S2 Ba1 S2 140.99(2) 32_645 16_547 ?
S2 Ba1 S2 66.57(2) 6_456 16_547 ?
S1 Ba1 S2 93.650(14) . 39_456 ?
S1 Ba1 S2 130.88(3) 26_554 39_456 ?
S2 Ba1 S2 68.251(10) 26_554 39_456 ?
S2 Ba1 S2 68.251(10) . 39_456 ?
S2 Ba1 S2 66.57(2) 32_645 39_456 ?
S2 Ba1 S2 140.99(2) 6_456 39_456 ?
S2 Ba1 S2 100.07(3) 16_547 39_456 ?
S1 Ba1 Sn1 123.92(2) . . ?
S1 Ba1 Sn1 66.02(2) 26_554 . ?
S2 Ba1 Sn1 36.542(14) 26_554 . ?
S2 Ba1 Sn1 130.303(16) . . ?
S2 Ba1 Sn1 36.533(13) 32_645 . ?
S2 Ba1 Sn1 152.089(14) 6_456 . ?
S2 Ba1 Sn1 104.477(13) 16_547 . ?
S2 Ba1 Sn1 64.892(13) 39_456 . ?
S1 Ba1 Sn1 66.02(2) . 26_554 ?
S1 Ba1 Sn1 123.92(2) 26_554 26_554 ?
S2 Ba1 Sn1 130.303(16) 26_554 26_554 ?
S2 Ba1 Sn1 36.542(14) . 26_554 ?
S2 Ba1 Sn1 152.090(14) 32_645 26_554 ?
S2 Ba1 Sn1 36.533(13) 6_456 26_554 ?
S2 Ba1 Sn1 64.892(13) 16_547 26_554 ?
S2 Ba1 Sn1 104.477(13) 39_456 26_554 ?
Sn1 Ba1 Sn1 164.400(11) . 26_554 ?
S1 Ba1 Li1 73.103(16) . 5_456 ?
S1 Ba1 Li1 110.515(18) 26_554 5_456 ?
S2 Ba1 Li1 84.213(14) 26_554 5_456 ?
S2 Ba1 Li1 92.241(14) . 5_456 ?
S2 Ba1 Li1 37.299(13) 32_645 5_456 ?
S2 Ba1 Li1 145.800(14) 6_456 5_456 ?
S2 Ba1 Li1 136.732(14) 16_547 5_456 ?
S2 Ba1 Li1 37.167(12) 39_456 5_456 ?
Sn1 Ba1 Li1 58.604(3) . 5_456 ?
Sn1 Ba1 Li1 120.426(2) 26_554 5_456 ?
S1 Ba1 Li1 110.515(18) . 6_456 ?
S1 Ba1 Li1 73.103(16) 26_554 6_456 ?
S2 Ba1 Li1 92.241(14) 26_554 6_456 ?
S2 Ba1 Li1 84.213(14) . 6_456 ?
S2 Ba1 Li1 145.800(14) 32_645 6_456 ?
S2 Ba1 Li1 37.299(13) 6_456 6_456 ?
S2 Ba1 Li1 37.167(12) 16_547 6_456 ?
S2 Ba1 Li1 136.732(14) 39_456 6_456 ?
Sn1 Ba1 Li1 120.426(2) . 6_456 ?
Sn1 Ba1 Li1 58.604(3) 26_554 6_456 ?
Li1 Ba1 Li1 173.866(9) 5_456 6_456 ?
S1 Sn1 S2 111.16(2) 13 32_645 ?
S1 Sn1 S2 111.163(19) 13 26_554 ?
S2 Sn1 S2 107.73(2) 32_645 26_554 ?
S1 Sn1 S2 111.16(2) 13 33_545 ?
S2 Sn1 S2 107.73(2) 32_645 33_545 ?
S2 Sn1 S2 107.73(2) 26_554 33_545 ?
S1 Sn1 Ba1 134.063(5) 13 7_665 ?
S2 Sn1 Ba1 53.536(19) 32_645 7_665 ?
S2 Sn1 Ba1 114.77(2) 26_554 7_665 ?
S2 Sn1 Ba1 54.699(19) 33_545 7_665 ?
S1 Sn1 Ba1 134.063(5) 13 . ?
S2 Sn1 Ba1 54.699(19) 32_645 . ?
S2 Sn1 Ba1 53.536(19) 26_554 . ?
S2 Sn1 Ba1 114.77(2) 33_545 . ?
Ba1 Sn1 Ba1 76.969(7) 7_665 . ?
S1 Sn1 Ba1 134.063(5) 13 33_545 ?
S2 Sn1 Ba1 114.77(2) 32_645 33_545 ?
S2 Sn1 Ba1 54.70(2) 26_554 33_545 ?
S2 Sn1 Ba1 53.536(19) 33_545 33_545 ?
Ba1 Sn1 Ba1 76.969(7) 7_665 33_545 ?
Ba1 Sn1 Ba1 76.969(7) . 33_545 ?
Sn1 S2 Mn1 109.11(3) 26_554 . ?
Sn1 S2 Ba1 89.92(2) 26_554 . ?
Mn1 S2 Ba1 159.02(3) . . ?
Sn1 S2 Ba1 88.77(2) 26_554 35_456 ?
Mn1 S2 Ba1 89.12(2) . 35_456 ?
Ba1 S2 Ba1 100.35(2) . 35_456 ?
Sn1 S2 Ba1 130.63(3) 26_554 39_456 ?
Mn1 S2 Ba1 85.45(2) . 39_456 ?
Ba1 S2 Ba1 75.196(18) . 39_456 ?
Ba1 S2 Ba1 139.69(2) 35_456 39_456 ?
Sn1 S1 Ba1 111.96(2) 37_444 . ?
Sn1 S1 Ba1 111.96(2) 37_444 35_456 ?
Ba1 S1 Ba1 106.87(2) . 35_456 ?
Sn1 S1 Ba1 111.96(2) 37_444 29_445 ?
Ba1 S1 Ba1 106.87(2) . 29_445 ?
Ba1 S1 Ba1 106.87(2) 35_456 29_445 ?
S2 Mn1 S2 139.92(4) 18_536 43 ?
S2 Mn1 S2 96.745(12) 18_536 28_447 ?
S2 Mn1 S2 96.744(12) 43 28_447 ?
S2 Mn1 S2 96.744(12) 18_536 . ?
S2 Mn1 S2 96.744(12) 43 . ?
S2 Mn1 S2 139.92(4) 28_447 . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.088
