# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_Ba4FeAgS6
_database_code_depnum_ccdc_archive 'CCDC 2178631'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        'Barium Iron silver sulphur (4-1-1-6)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag Ba4 Fe S6'
_chemical_formula_weight         905.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6367(5)
_cell_length_b                   12.0291(7)
_cell_length_c                   13.2510(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.015(2)
_cell_angle_gamma                90
_cell_volume                     1301.55(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.55

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.621
_exptl_crystal_F_000             1572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    15.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4870
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   'SADABS (Sheldrick, 2016/2)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28691
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_full        25.242
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4072
_reflns_number_gt                3990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+1.5324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00169(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4072
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0343
_refine_ls_wR_factor_gt          0.0341
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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_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 0.46975(3) -0.00886(2) 0.67634(2) 0.01035(4) Uani 1 1 d . . . . .
Ba2 Ba 0.54267(3) 0.49081(2) 0.82543(2) 0.01084(4) Uani 1 1 d . . . . .
Ba3 Ba 0.62357(3) 0.67609(2) 0.51649(2) 0.01175(4) Uani 1 1 d . . . . .
Ba4 Ba -0.13886(3) 0.32579(2) 0.49440(2) 0.01174(4) Uani 1 1 d . . . . .
Ag1 Ag 0.71944(5) 0.25465(2) 0.70744(2) 0.01861(6) Uani 1 1 d . . . . .
Fe1 Fe 0.22879(7) 0.25368(3) 0.70314(3) 0.00899(7) Uani 1 1 d . . . . .
S1 S 0.15731(13) 0.13792(5) 0.55980(5) 0.01133(12) Uani 1 1 d . . . . .
S2 S 0.20009(13) 0.43266(5) 0.64118(5) 0.01191(12) Uani 1 1 d . . . . .
S3 S 0.69018(13) 0.45416(6) 0.63944(5) 0.01183(12) Uani 1 1 d . . . . .
S4 S 0.64955(13) 0.12773(5) 0.54678(5) 0.01174(12) Uani 1 1 d . . . . .
S5 S 0.49805(9) 0.22383(6) 0.80192(6) 0.01186(15) Uani 1 1 d . . . . .
S6 S 0.04650(9) 0.22439(6) 0.79224(6) 0.01184(15) 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 S4 3.1297(9) . ?
Ba1 S4 3.1405(7) 3_656 ?
Ba1 S1 3.1730(9) . ?
Ba1 S3 3.1798(9) 2_646 ?
Ba1 S5 3.2247(7) . ?
Ba1 S6 3.2446(8) 2_546 ?
Ba1 S2 3.2870(9) 2_546 ?
Ba1 Ag1 3.7800(4) . ?
Ba1 Fe1 3.8617(5) . ?
Ba1 Ag1 3.8699(4) 2_646 ?
Ba1 Ba2 4.2188(3) 2_646 ?
Ba1 Ba2 4.4181(3) 2_546 ?
Ba2 S4 3.1166(9) 2_656 ?
Ba2 S3 3.1524(9) . ?
Ba2 S6 3.1838(7) 2_556 ?
Ba2 S1 3.1841(9) 2_556 ?
Ba2 S5 3.2374(8) . ?
Ba2 S2 3.2399(9) . ?
Ba2 S1 3.3196(7) 4_666 ?
Ba2 Ag1 3.7948(4) . ?
Ba2 Fe1 3.8808(5) 2_556 ?
Ba2 Ag1 3.8817(4) 2_656 ?
Ba2 Fe1 3.9049(5) . ?
Ba3 S3 3.0824(7) . ?
Ba3 S3 3.2278(9) 3_666 ?
Ba3 S2 3.2357(9) 3_666 ?
Ba3 S4 3.2476(9) 3_666 ?
Ba3 S1 3.2948(9) 3_666 ?
Ba3 S6 3.3682(8) 2_556 ?
Ba3 S5 3.4169(8) 2_656 ?
Ba3 Ag1 3.5422(4) 3_666 ?
Ba3 Ag1 3.5891(3) 2_656 ?
Ba3 Fe1 3.6370(5) 3_666 ?
Ba3 Ba4 4.1416(3) 3_566 ?
Ba3 Ba4 4.4996(4) 3_666 ?
Ba4 S3 3.1793(9) 1_455 ?
Ba4 S6 3.1909(8) 4_565 ?
Ba4 S5 3.1977(8) 4_565 ?
Ba4 S2 3.2086(9) . ?
Ba4 S4 3.2131(9) 1_455 ?
Ba4 S1 3.3101(9) . ?
Ba4 S2 3.3662(7) 3_566 ?
Ba4 Ag1 3.5286(4) 1_455 ?
Ba4 Fe1 3.5724(5) . ?
Ba4 Fe1 3.7738(4) 4_565 ?
Ag1 S4 2.5279(7) . ?
Ag1 S3 2.5470(7) . ?
Ag1 S5 2.6307(8) . ?
Ag1 S6 2.7029(9) 1_655 ?
Fe1 S1 2.2724(7) . ?
Fe1 S6 2.2821(10) . ?
Fe1 S2 2.2887(8) . ?
Fe1 S5 2.2949(10) . ?

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
S4 Ba1 S4 77.99(2) . 3_656 ?
S4 Ba1 S1 86.341(19) . . ?
S4 Ba1 S1 80.16(2) 3_656 . ?
S4 Ba1 S3 89.73(2) . 2_646 ?
S4 Ba1 S3 126.63(2) 3_656 2_646 ?
S1 Ba1 S3 151.377(18) . 2_646 ?
S4 Ba1 S5 81.932(19) . . ?
S4 Ba1 S5 145.843(18) 3_656 . ?
S1 Ba1 S5 71.192(18) . . ?
S3 Ba1 S5 80.185(19) 2_646 . ?
S4 Ba1 S6 129.76(2) . 2_546 ?
S4 Ba1 S6 69.872(18) 3_656 2_546 ?
S1 Ba1 S6 123.18(2) . 2_546 ?
S3 Ba1 S6 80.263(18) 2_646 2_546 ?
S5 Ba1 S6 142.31(2) . 2_546 ?
S4 Ba1 S2 159.382(18) . 2_546 ?
S4 Ba1 S2 120.46(2) 3_656 2_546 ?
S1 Ba1 S2 87.97(2) . 2_546 ?
S3 Ba1 S2 85.831(19) 2_646 2_546 ?
S5 Ba1 S2 77.474(18) . 2_546 ?
S6 Ba1 S2 69.245(18) 2_546 2_546 ?
S4 Ba1 Ag1 41.600(12) . . ?
S4 Ba1 Ag1 119.011(17) 3_656 . ?
S1 Ba1 Ag1 87.188(17) . . ?
S3 Ba1 Ag1 71.469(15) 2_646 . ?
S5 Ba1 Ag1 43.216(15) . . ?
S6 Ba1 Ag1 149.576(17) 2_546 . ?
S2 Ba1 Ag1 118.341(14) 2_546 . ?
S4 Ba1 Fe1 89.981(18) . . ?
S4 Ba1 Fe1 115.952(18) 3_656 . ?
S1 Ba1 Fe1 36.037(13) . . ?
S3 Ba1 Fe1 115.752(15) 2_646 . ?
S5 Ba1 Fe1 36.407(16) . . ?
S6 Ba1 Fe1 138.578(18) 2_546 . ?
S2 Ba1 Fe1 73.999(16) 2_546 . ?
Ag1 Ba1 Fe1 67.019(8) . . ?
S4 Ba1 Ag1 101.56(2) . 2_646 ?
S4 Ba1 Ag1 90.698(16) 3_656 2_646 ?
S1 Ba1 Ag1 166.494(16) . 2_646 ?
S3 Ba1 Ag1 40.907(13) 2_646 2_646 ?
S5 Ba1 Ag1 120.438(15) . 2_646 ?
S6 Ba1 Ag1 43.560(15) 2_546 2_646 ?
S2 Ba1 Ag1 88.160(16) 2_546 2_646 ?
Ag1 Ba1 Ag1 106.017(8) . 2_646 ?
Fe1 Ba1 Ag1 152.786(8) . 2_646 ?
S4 Ba1 Ba2 47.383(18) . 2_646 ?
S4 Ba1 Ba2 90.93(2) 3_656 2_646 ?
S1 Ba1 Ba2 133.627(18) . 2_646 ?
S3 Ba1 Ba2 47.945(18) 2_646 2_646 ?
S5 Ba1 Ba2 95.494(14) . 2_646 ?
S6 Ba1 Ba2 94.861(15) 2_546 2_646 ?
S2 Ba1 Ba2 133.581(17) 2_546 2_646 ?
Ag1 Ba1 Ba2 57.751(7) . 2_646 ?
Fe1 Ba1 Ba2 124.758(10) . 2_646 ?
Ag1 Ba1 Ba2 55.756(7) 2_646 2_646 ?
S4 Ba1 Ba2 132.279(18) . 2_546 ?
S4 Ba1 Ba2 88.50(2) 3_656 2_546 ?
S1 Ba1 Ba2 46.080(17) . 2_546 ?
S3 Ba1 Ba2 132.614(18) 2_646 2_546 ?
S5 Ba1 Ba2 84.889(14) . 2_546 ?
S6 Ba1 Ba2 85.104(15) 2_546 2_546 ?
S2 Ba1 Ba2 46.951(17) 2_546 2_546 ?
Ag1 Ba1 Ba2 122.428(8) . 2_546 ?
Fe1 Ba1 Ba2 55.412(9) . 2_546 ?
Ag1 Ba1 Ba2 124.417(8) 2_646 2_546 ?
Ba2 Ba1 Ba2 179.401(6) 2_646 2_546 ?
S4 Ba2 S3 90.47(3) 2_656 . ?
S4 Ba2 S6 80.042(19) 2_656 2_556 ?
S3 Ba2 S6 80.526(19) . 2_556 ?
S4 Ba2 S1 86.915(19) 2_656 2_556 ?
S3 Ba2 S1 150.619(18) . 2_556 ?
S6 Ba2 S1 70.193(18) 2_556 2_556 ?
S4 Ba2 S5 129.07(2) 2_656 . ?
S3 Ba2 S5 81.478(18) . . ?
S6 Ba2 S5 145.70(2) 2_556 . ?
S1 Ba2 S5 122.09(2) 2_556 . ?
S4 Ba2 S2 158.646(18) 2_656 . ?
S3 Ba2 S2 83.288(19) . . ?
S6 Ba2 S2 78.796(18) 2_556 . ?
S1 Ba2 S2 88.60(2) 2_556 . ?
S5 Ba2 S2 70.275(18) . . ?
S4 Ba2 S1 78.26(2) 2_656 4_666 ?
S3 Ba2 S1 126.36(2) . 4_666 ?
S6 Ba2 S1 145.151(18) 2_556 4_666 ?
S1 Ba2 S1 81.68(2) 2_556 4_666 ?
S5 Ba2 S1 67.491(17) . 4_666 ?
S2 Ba2 S1 121.67(2) . 4_666 ?
S4 Ba2 Ag1 103.48(2) 2_656 . ?
S3 Ba2 Ag1 41.746(13) . . ?
S6 Ba2 Ag1 121.632(15) 2_556 . ?
S1 Ba2 Ag1 165.115(17) 2_556 . ?
S5 Ba2 Ag1 43.031(14) . . ?
S2 Ba2 Ag1 85.361(16) . . ?
S1 Ba2 Ag1 89.935(15) 4_666 . ?
S4 Ba2 Fe1 90.208(18) 2_656 2_556 ?
S3 Ba2 Fe1 115.015(15) . 2_556 ?
S6 Ba2 Fe1 36.011(16) 2_556 2_556 ?
S1 Ba2 Fe1 35.835(13) 2_556 2_556 ?
S5 Ba2 Fe1 138.565(18) . 2_556 ?
S2 Ba2 Fe1 74.219(16) . 2_556 ?
S1 Ba2 Fe1 117.252(16) 4_666 2_556 ?
Ag1 Ba2 Fe1 151.778(8) . 2_556 ?
S4 Ba2 Ag1 40.528(13) 2_656 2_656 ?
S3 Ba2 Ag1 70.310(15) . 2_656 ?
S6 Ba2 Ag1 43.603(16) 2_556 2_656 ?
S1 Ba2 Ag1 89.341(17) 2_556 2_656 ?
S5 Ba2 Ag1 148.325(16) . 2_656 ?
S2 Ba2 Ag1 118.604(14) . 2_656 ?
S1 Ba2 Ag1 118.617(16) 4_666 2_656 ?
Ag1 Ba2 Ag1 105.493(8) . 2_656 ?
Fe1 Ba2 Ag1 69.382(9) 2_556 2_656 ?
S4 Ba2 Fe1 164.886(16) 2_656 . ?
S3 Ba2 Fe1 88.634(18) . . ?
S6 Ba2 Fe1 114.645(17) 2_556 . ?
S1 Ba2 Fe1 101.12(2) 2_556 . ?
S5 Ba2 Fe1 35.971(16) . . ?
S2 Ba2 Fe1 35.859(14) . . ?
S1 Ba2 Fe1 90.151(16) 4_666 . ?
Ag1 Ba2 Fe1 66.440(8) . . ?
Fe1 Ba2 Fe1 103.831(7) 2_556 . ?
Ag1 Ba2 Fe1 150.687(8) 2_656 . ?
S4 Ba2 Ba1 47.646(18) 2_656 2_656 ?
S3 Ba2 Ba1 48.501(18) . 2_656 ?
S6 Ba2 Ba1 94.533(15) 2_556 2_656 ?
S1 Ba2 Ba1 134.417(18) 2_556 2_656 ?
S5 Ba2 Ba1 95.056(14) . 2_656 ?
S2 Ba2 Ba1 131.617(18) . 2_656 ?
S1 Ba2 Ba1 90.67(2) 4_666 2_656 ?
Ag1 Ba2 Ba1 57.461(7) . 2_656 ?
Fe1 Ba2 Ba1 124.825(10) 2_556 2_656 ?
Ag1 Ba2 Ba1 55.445(7) 2_656 2_656 ?
Fe1 Ba2 Ba1 123.892(10) . 2_656 ?
S3 Ba3 S3 83.75(2) . 3_666 ?
S3 Ba3 S2 86.85(2) . 3_666 ?
S3 Ba3 S2 82.183(19) 3_666 3_666 ?
S3 Ba3 S4 139.51(3) . 3_666 ?
S3 Ba3 S4 78.45(2) 3_666 3_666 ?
S2 Ba3 S4 125.602(19) 3_666 3_666 ?
S3 Ba3 S1 136.33(3) . 3_666 ?
S3 Ba3 S1 125.416(18) 3_666 3_666 ?
S2 Ba3 S1 68.79(2) 3_666 3_666 ?
S4 Ba3 S1 82.463(19) 3_666 3_666 ?
S3 Ba3 S6 78.68(2) . 2_556 ?
S3 Ba3 S6 94.85(2) 3_666 2_556 ?
S2 Ba3 S6 165.476(17) 3_666 2_556 ?
S4 Ba3 S6 67.095(19) 3_666 2_556 ?
S1 Ba3 S6 123.274(18) 3_666 2_556 ?
S3 Ba3 S5 78.60(2) . 2_656 ?
S3 Ba3 S5 160.597(18) 3_666 2_656 ?
S2 Ba3 S5 88.81(2) 3_666 2_656 ?
S4 Ba3 S5 120.480(19) 3_666 2_656 ?
S1 Ba3 S5 65.720(19) 3_666 2_656 ?
S6 Ba3 S5 89.574(17) 2_556 2_656 ?
S3 Ba3 Ag1 127.415(19) . 3_666 ?
S3 Ba3 Ag1 43.893(13) 3_666 3_666 ?
S2 Ba3 Ag1 89.731(16) 3_666 3_666 ?
S4 Ba3 Ag1 43.446(12) 3_666 3_666 ?
S1 Ba3 Ag1 89.453(16) 3_666 3_666 ?
S6 Ba3 Ag1 97.994(15) 2_556 3_666 ?
S5 Ba3 Ag1 153.812(14) 2_656 3_666 ?
S3 Ba3 Ag1 75.277(13) . 2_656 ?
S3 Ba3 Ag1 137.719(18) 3_666 2_656 ?
S2 Ba3 Ag1 131.576(18) 3_666 2_656 ?
S4 Ba3 Ag1 94.199(13) 3_666 2_656 ?
S1 Ba3 Ag1 94.011(13) 3_666 2_656 ?
S6 Ba3 Ag1 45.585(16) 2_556 2_656 ?
S5 Ba3 Ag1 44.023(14) 2_656 2_656 ?
Ag1 Ba3 Ag1 136.636(11) 3_666 2_656 ?
S3 Ba3 Fe1 124.78(2) . 3_666 ?
S3 Ba3 Fe1 92.325(18) 3_666 3_666 ?
S2 Ba3 Fe1 38.345(15) 3_666 3_666 ?
S4 Ba3 Fe1 92.244(17) 3_666 3_666 ?
S1 Ba3 Fe1 37.868(13) 3_666 3_666 ?
S6 Ba3 Fe1 156.151(15) 2_556 3_666 ?
S5 Ba3 Fe1 91.162(16) 2_656 3_666 ?
Ag1 Ba3 Fe1 71.977(9) 3_666 3_666 ?
Ag1 Ba3 Fe1 129.786(13) 2_656 3_666 ?
S3 Ba3 Ba4 91.50(2) . 3_566 ?
S3 Ba3 Ba4 49.219(17) 3_666 3_566 ?
S2 Ba3 Ba4 131.176(17) 3_666 3_566 ?
S4 Ba3 Ba4 49.764(17) 3_666 3_566 ?
S1 Ba3 Ba4 131.921(17) 3_666 3_566 ?
S6 Ba3 Ba4 48.967(14) 2_556 3_566 ?
S5 Ba3 Ba4 138.538(14) 2_656 3_566 ?
Ag1 Ba3 Ba4 53.992(7) 3_666 3_566 ?
Ag1 Ba3 Ba4 94.522(9) 2_656 3_566 ?
Fe1 Ba3 Ba4 125.966(10) 3_666 3_566 ?
S3 Ba3 Ba4 89.79(2) . 3_666 ?
S3 Ba3 Ba4 127.579(18) 3_666 3_666 ?
S2 Ba3 Ba4 45.470(17) 3_666 3_666 ?
S4 Ba3 Ba4 129.653(18) 3_666 3_666 ?
S1 Ba3 Ba4 47.201(17) 3_666 3_666 ?
S6 Ba3 Ba4 134.698(15) 2_556 3_666 ?
S5 Ba3 Ba4 45.124(13) 2_656 3_666 ?
Ag1 Ba3 Ba4 122.704(9) 3_666 3_666 ?
Ag1 Ba3 Ba4 89.133(8) 2_656 3_666 ?
Fe1 Ba3 Ba4 50.743(9) 3_666 3_666 ?
Ba4 Ba3 Ba4 176.325(6) 3_566 3_666 ?
S3 Ba4 S6 99.39(2) 1_455 4_565 ?
S3 Ba4 S5 159.736(18) 1_455 4_565 ?
S6 Ba4 S5 74.345(17) 4_565 4_565 ?
S3 Ba4 S2 87.170(19) 1_455 . ?
S6 Ba4 S2 160.725(19) 4_565 . ?
S5 Ba4 S2 93.26(2) 4_565 . ?
S3 Ba4 S4 79.67(2) 1_455 1_455 ?
S6 Ba4 S4 69.656(19) 4_565 1_455 ?
S5 Ba4 S4 114.713(19) 4_565 1_455 ?
S2 Ba4 S4 129.564(18) . 1_455 ?
S3 Ba4 S1 130.152(18) 1_455 . ?
S6 Ba4 S1 117.694(18) 4_565 . ?
S5 Ba4 S1 68.059(19) 4_565 . ?
S2 Ba4 S1 68.92(2) . . ?
S4 Ba4 S1 83.259(19) 1_455 . ?
S3 Ba4 S2 83.12(2) 1_455 3_566 ?
S6 Ba4 S2 76.85(2) 4_565 3_566 ?
S5 Ba4 S2 76.70(2) 4_565 3_566 ?
S2 Ba4 S2 86.06(2) . 3_566 ?
S4 Ba4 S2 138.92(3) 1_455 3_566 ?
S1 Ba4 S2 134.64(3) . 3_566 ?
S3 Ba4 Ag1 44.249(13) 1_455 1_455 ?
S6 Ba4 Ag1 101.729(16) 4_565 1_455 ?
S5 Ba4 Ag1 155.185(15) 4_565 1_455 ?
S2 Ba4 Ag1 95.622(16) . 1_455 ?
S4 Ba4 Ag1 43.732(13) 1_455 1_455 ?
S1 Ba4 Ag1 93.719(16) . 1_455 ?
S2 Ba4 Ag1 126.956(17) 3_566 1_455 ?
S3 Ba4 Fe1 96.925(17) 1_455 . ?
S6 Ba4 Fe1 154.568(16) 4_565 . ?
S5 Ba4 Fe1 96.077(17) 4_565 . ?
S2 Ba4 Fe1 38.987(15) . . ?
S4 Ba4 Fe1 94.436(18) 1_455 . ?
S1 Ba4 Fe1 38.319(13) . . ?
S2 Ba4 Fe1 124.628(19) 3_566 . ?
Ag1 Ba4 Fe1 76.948(9) 1_455 . ?
S3 Ba4 Fe1 134.084(19) 1_455 4_565 ?
S6 Ba4 Fe1 37.074(17) 4_565 4_565 ?
S5 Ba4 Fe1 37.295(18) 4_565 4_565 ?
S2 Ba4 Fe1 129.343(19) . 4_565 ?
S4 Ba4 Fe1 91.664(14) 1_455 4_565 ?
S1 Ba4 Fe1 92.611(14) . 4_565 ?
S2 Ba4 Fe1 74.350(13) 3_566 4_565 ?
Ag1 Ba4 Fe1 133.500(13) 1_455 4_565 ?
Fe1 Ba4 Fe1 128.828(15) . 4_565 ?
S3 Ba4 Ba3 50.243(18) 1_455 3_566 ?
S6 Ba4 Ba3 52.773(14) 4_565 3_566 ?
S5 Ba4 Ba3 127.117(15) 4_565 3_566 ?
S2 Ba4 Ba3 137.351(17) . 3_566 ?
S4 Ba4 Ba3 50.499(18) 1_455 3_566 ?
S1 Ba4 Ba3 133.752(17) . 3_566 ?
S2 Ba4 Ba3 90.278(19) 3_566 3_566 ?
Ag1 Ba4 Ba3 54.299(7) 1_455 3_566 ?
Fe1 Ba4 Ba3 131.225(11) . 3_566 ?
Fe1 Ba4 Ba3 89.831(11) 4_565 3_566 ?
S3 Ba4 Ba3 132.909(18) 1_455 3_666 ?
S6 Ba4 Ba3 123.560(15) 4_565 3_666 ?
S5 Ba4 Ba3 49.218(14) 4_565 3_666 ?
S2 Ba4 Ba3 45.963(17) . 3_666 ?
S4 Ba4 Ba3 129.891(19) 1_455 3_666 ?
S1 Ba4 Ba3 46.917(17) . 3_666 ?
S2 Ba4 Ba3 88.408(19) 3_566 3_666 ?
Ag1 Ba4 Ba3 128.973(8) 1_455 3_666 ?
Fe1 Ba4 Ba3 52.028(10) . 3_666 ?
Fe1 Ba4 Ba3 86.508(11) 4_565 3_666 ?
Ba3 Ba4 Ba3 176.324(6) 3_566 3_666 ?
S4 Ag1 S3 107.59(2) . . ?
S4 Ag1 S5 107.73(3) . . ?
S3 Ag1 S5 107.30(3) . . ?
S4 Ag1 S6 101.49(3) . 1_655 ?
S3 Ag1 S6 104.11(3) . 1_655 ?
S5 Ag1 S6 127.33(2) . 1_655 ?
S4 Ag1 Ba4 61.48(2) . 1_655 ?
S3 Ag1 Ba4 60.58(2) . 1_655 ?
S5 Ag1 Ba4 155.54(2) . 1_655 ?
S6 Ag1 Ba4 77.134(19) 1_655 1_655 ?
S4 Ag1 Ba3 62.06(2) . 3_666 ?
S3 Ag1 Ba3 61.48(2) . 3_666 ?
S5 Ag1 Ba3 83.84(2) . 3_666 ?
S6 Ag1 Ba3 148.81(2) 1_655 3_666 ?
Ba4 Ag1 Ba3 71.709(7) 1_655 3_666 ?
S4 Ag1 Ba3 127.342(17) . 2_646 ?
S3 Ag1 Ba3 124.730(17) . 2_646 ?
S5 Ag1 Ba3 64.509(18) . 2_646 ?
S6 Ag1 Ba3 62.887(17) 1_655 2_646 ?
Ba4 Ag1 Ba3 139.904(13) 1_655 2_646 ?
Ba3 Ag1 Ba3 148.307(14) 3_666 2_646 ?
S4 Ag1 Ba1 55.29(2) . . ?
S3 Ag1 Ba1 139.84(3) . . ?
S5 Ag1 Ba1 57.073(17) . . ?
S6 Ag1 Ba1 114.469(17) 1_655 . ?
Ba4 Ag1 Ba1 116.767(8) 1_655 . ?
Ba3 Ag1 Ba1 79.292(8) 3_666 . ?
Ba3 Ag1 Ba1 84.431(7) 2_646 . ?
S4 Ag1 Ba2 141.39(3) . . ?
S3 Ag1 Ba2 55.50(2) . . ?
S5 Ag1 Ba2 57.117(17) . . ?
S6 Ag1 Ba2 115.835(17) 1_655 . ?
Ba4 Ag1 Ba2 116.045(8) 1_655 . ?
Ba3 Ag1 Ba2 80.221(8) 3_666 . ?
Ba3 Ag1 Ba2 81.158(8) 2_646 . ?
Ba1 Ag1 Ba2 112.387(11) . . ?
S4 Ag1 Ba1 136.34(3) . 2_656 ?
S3 Ag1 Ba1 54.84(2) . 2_656 ?
S5 Ag1 Ba1 115.576(18) . 2_656 ?
S6 Ag1 Ba1 55.813(17) 1_655 2_656 ?
Ba4 Ag1 Ba1 76.332(8) 1_655 2_656 ?
Ba3 Ag1 Ba1 116.285(8) 3_666 2_656 ?
Ba3 Ag1 Ba1 78.770(7) 2_646 2_656 ?
Ba1 Ag1 Ba1 163.121(7) . 2_656 ?
Ba2 Ag1 Ba1 66.783(6) . 2_656 ?
S4 Ag1 Ba2 53.24(2) . 2_646 ?
S3 Ag1 Ba2 136.54(3) . 2_646 ?
S5 Ag1 Ba2 115.565(17) . 2_646 ?
S6 Ag1 Ba2 54.329(16) 1_655 2_646 ?
Ba4 Ag1 Ba2 76.952(8) 1_655 2_646 ?
Ba3 Ag1 Ba2 115.282(7) 3_666 2_646 ?
Ba3 Ag1 Ba2 82.014(7) 2_646 2_646 ?
Ba1 Ag1 Ba2 66.805(7) . 2_646 ?
Ba2 Ag1 Ba2 163.141(7) . 2_646 ?
Ba1 Ag1 Ba2 108.772(11) 2_656 2_646 ?
S1 Fe1 S6 107.00(4) . . ?
S1 Fe1 S2 107.97(3) . . ?
S6 Fe1 S2 108.57(4) . . ?
S1 Fe1 S5 109.25(4) . . ?
S6 Fe1 S5 114.99(3) . . ?
S2 Fe1 S5 108.84(4) . . ?
S1 Fe1 Ba4 64.58(3) . . ?
S6 Fe1 Ba4 81.32(3) . . ?
S2 Fe1 Ba4 61.89(2) . . ?
S5 Fe1 Ba4 163.63(3) . . ?
S1 Fe1 Ba3 62.88(3) . 3_666 ?
S6 Fe1 Ba3 158.54(3) . 3_666 ?
S2 Fe1 Ba3 61.29(2) . 3_666 ?
S5 Fe1 Ba3 86.47(3) . 3_666 ?
Ba4 Fe1 Ba3 77.229(9) . 3_666 ?
S1 Fe1 Ba4 127.51(2) . 4_666 ?
S6 Fe1 Ba4 57.45(2) . 4_666 ?
S2 Fe1 Ba4 124.50(2) . 4_666 ?
S5 Fe1 Ba4 57.59(2) . 4_666 ?
Ba4 Fe1 Ba4 138.588(19) . 4_666 ?
Ba3 Fe1 Ba4 143.987(19) 3_666 4_666 ?
S1 Fe1 Ba1 55.23(3) . . ?
S6 Fe1 Ba1 113.87(2) . . ?
S2 Fe1 Ba1 137.30(3) . . ?
S5 Fe1 Ba1 56.51(2) . . ?
Ba4 Fe1 Ba1 119.804(11) . . ?
Ba3 Fe1 Ba1 77.081(11) 3_666 . ?
Ba4 Fe1 Ba1 83.924(9) 4_666 . ?
S1 Fe1 Ba2 55.12(3) . 2_546 ?
S6 Fe1 Ba2 55.11(2) . 2_546 ?
S2 Fe1 Ba2 137.74(3) . 2_546 ?
S5 Fe1 Ba2 113.32(2) . 2_546 ?
Ba4 Fe1 Ba2 76.465(11) . 2_546 ?
Ba3 Fe1 Ba2 117.993(10) 3_666 2_546 ?
Ba4 Fe1 Ba2 82.266(9) 4_666 2_546 ?
Ba1 Fe1 Ba2 69.586(9) . 2_546 ?
S1 Fe1 Ba2 139.23(3) . . ?
S6 Fe1 Ba2 113.63(2) . . ?
S2 Fe1 Ba2 56.02(2) . . ?
S5 Fe1 Ba2 55.95(2) . . ?
Ba4 Fe1 Ba2 117.756(11) . . ?
Ba3 Fe1 Ba2 77.610(11) 3_666 . ?
Ba4 Fe1 Ba2 79.783(9) 4_666 . ?
Ba1 Fe1 Ba2 108.270(16) . . ?
Ba2 Fe1 Ba2 162.049(11) 2_546 . ?
Fe1 S1 Ba1 88.73(3) . . ?
Fe1 S1 Ba2 89.04(3) . 2_546 ?
Ba1 S1 Ba2 88.049(16) . 2_546 ?
Fe1 S1 Ba3 79.26(3) . 3_666 ?
Ba1 S1 Ba3 92.57(3) . 3_666 ?
Ba2 S1 Ba3 168.26(2) 2_546 3_666 ?
Fe1 S1 Ba4 77.10(3) . . ?
Ba1 S1 Ba4 165.79(2) . . ?
Ba2 S1 Ba4 90.65(3) 2_546 . ?
Ba3 S1 Ba4 85.881(16) 3_666 . ?
Fe1 S1 Ba2 170.01(3) . 4_565 ?
Ba1 S1 Ba2 98.22(2) . 4_565 ?
Ba2 S1 Ba2 98.32(2) 2_546 4_565 ?
Ba3 S1 Ba2 93.19(2) 3_666 4_565 ?
Ba4 S1 Ba2 95.97(2) . 4_565 ?
Fe1 S2 Ba4 79.12(3) . . ?
Fe1 S2 Ba3 80.36(3) . 3_666 ?
Ba4 S2 Ba3 88.567(17) . 3_666 ?
Fe1 S2 Ba2 88.12(3) . . ?
Ba4 S2 Ba2 166.43(2) . . ?
Ba3 S2 Ba2 93.87(3) 3_666 . ?
Fe1 S2 Ba1 87.68(3) . 2_556 ?
Ba4 S2 Ba1 89.66(3) . 2_556 ?
Ba3 S2 Ba1 168.03(2) 3_666 2_556 ?
Ba2 S2 Ba1 85.198(16) . 2_556 ?
Fe1 S2 Ba4 169.51(3) . 3_566 ?
Ba4 S2 Ba4 93.94(2) . 3_566 ?
Ba3 S2 Ba4 91.69(2) 3_666 3_566 ?
Ba2 S2 Ba4 99.32(2) . 3_566 ?
Ba1 S2 Ba4 100.24(2) 2_556 3_566 ?
Ag1 S3 Ba3 169.41(3) . . ?
Ag1 S3 Ba2 82.76(2) . . ?
Ba3 S3 Ba2 103.81(2) . . ?
Ag1 S3 Ba4 75.17(2) . 1_655 ?
Ba3 S3 Ba4 98.31(2) . 1_655 ?
Ba2 S3 Ba4 157.84(2) . 1_655 ?
Ag1 S3 Ba1 84.25(2) . 2_656 ?
Ba3 S3 Ba1 104.55(2) . 2_656 ?
Ba2 S3 Ba1 83.555(17) . 2_656 ?
Ba4 S3 Ba1 92.14(3) 1_655 2_656 ?
Ag1 S3 Ba3 74.63(2) . 3_666 ?
Ba3 S3 Ba3 96.25(2) . 3_666 ?
Ba2 S3 Ba3 95.71(3) . 3_666 ?
Ba4 S3 Ba3 80.538(16) 1_655 3_666 ?
Ba1 S3 Ba3 158.77(2) 2_656 3_666 ?
Ag1 S4 Ba2 86.23(2) . 2_646 ?
Ag1 S4 Ba1 83.11(2) . . ?
Ba2 S4 Ba1 84.970(17) 2_646 . ?
Ag1 S4 Ba1 169.40(3) . 3_656 ?
Ba2 S4 Ba1 103.35(2) 2_646 3_656 ?
Ba1 S4 Ba1 102.01(2) . 3_656 ?
Ag1 S4 Ba4 74.79(2) . 1_655 ?
Ba2 S4 Ba4 93.71(3) 2_646 1_655 ?
Ba1 S4 Ba4 157.90(2) . 1_655 ?
Ba1 S4 Ba4 99.76(2) 3_656 1_655 ?
Ag1 S4 Ba3 74.49(2) . 3_666 ?
Ba2 S4 Ba3 160.64(2) 2_646 3_666 ?
Ba1 S4 Ba3 94.28(3) . 3_666 ?
Ba1 S4 Ba3 95.73(2) 3_656 3_666 ?
Ba4 S4 Ba3 79.737(16) 1_655 3_666 ?
Fe1 S5 Ag1 117.71(3) . . ?
Fe1 S5 Ba4 85.11(3) . 4_666 ?
Ag1 S5 Ba4 157.06(3) . 4_666 ?
Fe1 S5 Ba1 87.08(2) . . ?
Ag1 S5 Ba1 79.711(19) . . ?
Ba4 S5 Ba1 105.31(2) 4_666 . ?
Fe1 S5 Ba2 88.07(3) . . ?
Ag1 S5 Ba2 79.85(2) . . ?
Ba4 S5 Ba2 99.89(2) 4_666 . ?
Ba1 S5 Ba2 153.81(3) . . ?
Fe1 S5 Ba3 170.71(3) . 2_646 ?
Ag1 S5 Ba3 71.467(19) . 2_646 ?
Ba4 S5 Ba3 85.659(18) 4_666 2_646 ?
Ba1 S5 Ba3 96.42(2) . 2_646 ?
Ba2 S5 Ba3 92.432(19) . 2_646 ?
Fe1 S6 Ag1 124.60(3) . 1_455 ?
Fe1 S6 Ba2 88.88(2) . 2_546 ?
Ag1 S6 Ba2 82.07(2) 1_455 2_546 ?
Fe1 S6 Ba4 85.48(3) . 4_666 ?
Ag1 S6 Ba4 149.69(3) 1_455 4_666 ?
Ba2 S6 Ba4 104.37(2) 2_546 4_666 ?
Fe1 S6 Ba1 88.84(3) . 2_556 ?
Ag1 S6 Ba1 80.63(2) 1_455 2_556 ?
Ba2 S6 Ba1 157.21(3) 2_546 2_556 ?
Ba4 S6 Ba1 98.04(2) 4_666 2_556 ?
Fe1 S6 Ba3 163.62(3) . 2_546 ?
Ag1 S6 Ba3 71.527(19) 1_455 2_546 ?
Ba2 S6 Ba3 96.95(2) 2_546 2_546 ?
Ba4 S6 Ba3 78.260(17) 4_666 2_546 ?
Ba1 S6 Ba3 91.509(19) 2_556 2_546 ?

_refine_diff_density_max         0.773
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.198



