# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# 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_Ba4FeCuS6_mono
_database_code_depnum_ccdc_archive 'CCDC 2371987'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba4 Cu Fe S6'
_chemical_formula_weight         861.11

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'
Cu Cu 0.3201 1.2651 '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'

_vrf_PLAT971_Ba4FeCuS6_mono      
;
PROBLEM: Check Calcd Resid. Dens. 2.07Ang From Ba1 3.27 eA-3
RESPONSE: The residual electron density of 3.27 eA-3 is
not alarming given that the structure contains heavy X-ray absorbing
elements, such as Ba, Fe, Cu, and S. The residual electron 
density near heavy atoms could be an artifact due to the 
limitation of absorption corrections. The observed electron densities
are not much when compared with the 152.3 eA-3 peak of Ba1
;
_vrf_PLAT972_Ba4FeCuS6_mono      
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Ba2 -2.98 eA-3
RESPONSE: The residual electron density of -2.98 eA-3 is
not alarming given that the structure contains heavy X-ray absorbing
elements, such as Ba, Fe, Cu, and S. The residual electron 
density near heavy atoms could be an artifact due to the 
limitation of absorption corrections. The observed electron densities
are not much when compared with the 152.3 eA-3 peak of Ba1
;

_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                   8.6875(5)
_cell_length_b                   11.9709(6)
_cell_length_c                   13.0563(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.676(2)
_cell_angle_gamma                90
_cell_volume                     1286.32(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    39942
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      28.5

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.447
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    15.692
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2983
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39942
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3260
_reflns_number_gt                2598
_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'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+66.8327P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3260
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_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 0.46806(9) 0.98756(6) 0.67469(5) 0.01296(17) Uani 1 1 d . . . . .
Ba2 Ba 0.53902(9) 0.49146(6) 0.82450(5) 0.01283(16) Uani 1 1 d . . . . .
Ba3 Ba 0.36690(9) 0.32626(6) 0.46884(6) 0.01625(18) Uani 1 1 d . . . . .
Ba4 Ba 0.13594(9) 0.67706(6) 0.50446(6) 0.01555(17) Uani 1 1 d . . . . .
Fe1 Fe 0.2340(2) 0.25360(14) 0.69923(13) 0.0120(3) Uani 1 1 d . . . . .
Cu1 Cu 0.6604(3) 0.26032(16) 0.68483(14) 0.0244(5) Uani 0.905(5) 1 d . . P . .
Cu2 Cu 0.765(3) 0.2601(15) 0.6907(14) 0.0244(5) Uani 0.095(5) 1 d . . P . .
S1 S 0.1606(4) 0.1360(2) 0.5551(2) 0.0139(6) Uani 1 1 d . . . . .
S2 S 0.2983(4) 0.9335(2) 0.8630(2) 0.0148(6) Uani 1 1 d . . . . .
S3 S 0.3093(4) 0.5571(3) 0.3577(2) 0.0141(6) Uani 1 1 d . . . . .
S4 S 0.3472(4) 0.8680(3) 0.4457(2) 0.0144(6) Uani 1 1 d . . . . .
S5 S 0.5024(4) 0.2233(2) 0.7955(2) 0.0141(6) Uani 1 1 d . . . . .
S6 S 0.4484(4) 0.7254(3) 0.7105(3) 0.0187(6) 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 3.107(3) 3_676 ?
Ba1 S1 3.172(3) 1_565 ?
Ba1 S4 3.174(3) . ?
Ba1 S6 3.186(3) . ?
Ba1 S5 3.200(3) 1_565 ?
Ba1 S3 3.201(3) 4_676 ?
Ba1 S2 3.311(3) . ?
Ba1 Cu2 3.64(2) 2_656 ?
Ba1 Cu1 3.651(2) 1_565 ?
Ba1 Fe1 3.8467(18) 1_565 ?
Ba1 Ba2 4.2791(11) 2_656 ?
Ba1 Ba2 4.4089(11) 2_556 ?
Ba2 S3 3.121(3) 3_666 ?
Ba2 S4 3.129(3) 4_676 ?
Ba2 S6 3.150(3) . ?
Ba2 S1 3.197(3) 2_556 ?
Ba2 S2 3.236(3) 2_546 ?
Ba2 S1 3.236(3) 4_666 ?
Ba2 S5 3.236(3) . ?
Ba2 Cu1 3.650(2) . ?
Ba2 Cu2 3.67(2) 2_656 ?
Ba2 Fe1 3.8767(18) . ?
Ba2 Fe1 3.8858(18) 2_556 ?
Ba3 S3 3.087(3) . ?
Ba3 Cu1 3.236(2) . ?
Ba3 S2 3.247(3) 2_546 ?
Ba3 S6 3.294(3) 3_666 ?
Ba3 S3 3.303(3) 3_666 ?
Ba3 S5 3.303(3) 4_565 ?
Ba3 S1 3.310(3) . ?
Ba3 S4 3.323(3) 3_666 ?
Ba3 Cu2 3.602(18) 4_565 ?
Ba3 Fe1 3.6553(18) . ?
Ba3 Cu1 3.712(2) 4_565 ?
Ba3 Cu2 3.82(2) . ?
Ba4 Cu2 3.035(19) 3_666 ?
Ba4 S3 3.138(3) . ?
Ba4 S4 3.175(3) . ?
Ba4 S6 3.204(3) . ?
Ba4 S2 3.209(3) 4_575 ?
Ba4 S5 3.254(3) 2_556 ?
Ba4 S1 3.311(3) 3_566 ?
Ba4 S2 3.345(3) 2_546 ?
Ba4 Cu1 3.550(2) 3_666 ?
Ba4 Fe1 3.5521(18) 3_566 ?
Ba4 Fe1 3.7794(18) 2_556 ?
Fe1 S1 2.272(3) . ?
Fe1 S6 2.282(4) 2_546 ?
Fe1 S2 2.287(3) 2_546 ?
Fe1 S5 2.296(3) . ?
Cu1 Cu2 0.88(3) . ?
Cu1 S4 2.280(3) 3_666 ?
Cu1 S3 2.290(4) 3_666 ?
Cu1 S5 2.332(4) . ?
Cu2 S3 2.311(19) 3_666 ?
Cu2 S4 2.315(19) 3_666 ?
Cu2 S6 2.45(3) 2_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
S4 Ba1 S1 85.92(8) 3_676 1_565 ?
S4 Ba1 S4 80.98(9) 3_676 . ?
S1 Ba1 S4 79.43(8) 1_565 . ?
S4 Ba1 S6 133.11(8) 3_676 . ?
S1 Ba1 S6 123.23(9) 1_565 . ?
S4 Ba1 S6 71.15(8) . . ?
S4 Ba1 S5 77.10(8) 3_676 1_565 ?
S1 Ba1 S5 71.30(8) 1_565 1_565 ?
S4 Ba1 S5 144.32(8) . 1_565 ?
S6 Ba1 S5 142.88(8) . 1_565 ?
S4 Ba1 S3 88.04(8) 3_676 4_676 ?
S1 Ba1 S3 153.35(8) 1_565 4_676 ?
S4 Ba1 S3 125.13(8) . 4_676 ?
S6 Ba1 S3 78.82(8) . 4_676 ?
S5 Ba1 S3 82.05(8) 1_565 4_676 ?
S4 Ba1 S2 155.46(8) 3_676 . ?
S1 Ba1 S2 88.29(8) 1_565 . ?
S4 Ba1 S2 121.30(8) . . ?
S6 Ba1 S2 68.94(8) . . ?
S5 Ba1 S2 78.46(8) 1_565 . ?
S3 Ba1 S2 86.52(8) 4_676 . ?
S4 Ba1 Cu2 107.9(4) 3_676 2_656 ?
S1 Ba1 Cu2 164.2(4) 1_565 2_656 ?
S4 Ba1 Cu2 94.9(3) . 2_656 ?
S6 Ba1 Cu2 41.3(4) . 2_656 ?
S5 Ba1 Cu2 118.5(3) 1_565 2_656 ?
S3 Ba1 Cu2 38.8(3) 4_676 2_656 ?
S2 Ba1 Cu2 82.1(3) . 2_656 ?
S4 Ba1 Cu1 38.37(6) 3_676 1_565 ?
S1 Ba1 Cu1 79.64(7) 1_565 1_565 ?
S4 Ba1 Cu1 116.55(6) . 1_565 ?
S6 Ba1 Cu1 157.10(8) . 1_565 ?
S5 Ba1 Cu1 39.10(6) 1_565 1_565 ?
S3 Ba1 Cu1 79.55(7) 4_676 1_565 ?
S2 Ba1 Cu1 117.10(6) . 1_565 ?
Cu2 Ba1 Cu1 115.9(4) 2_656 1_565 ?
S4 Ba1 Fe1 87.35(6) 3_676 1_565 ?
S1 Ba1 Fe1 36.18(6) 1_565 1_565 ?
S4 Ba1 Fe1 115.31(6) . 1_565 ?
S6 Ba1 Fe1 138.48(7) . 1_565 ?
S5 Ba1 Fe1 36.59(6) 1_565 1_565 ?
S3 Ba1 Fe1 117.65(6) 4_676 1_565 ?
S2 Ba1 Fe1 74.16(6) . 1_565 ?
Cu2 Ba1 Fe1 148.3(3) 2_656 1_565 ?
Cu1 Ba1 Fe1 60.30(5) 1_565 1_565 ?
S4 Ba1 Ba2 46.89(6) 3_676 2_656 ?
S1 Ba1 Ba2 132.79(6) 1_565 2_656 ?
S4 Ba1 Ba2 92.08(6) . 2_656 ?
S6 Ba1 Ba2 96.38(6) . 2_656 ?
S5 Ba1 Ba2 93.08(6) 1_565 2_656 ?
S3 Ba1 Ba2 46.62(5) 4_676 2_656 ?
S2 Ba1 Ba2 133.13(6) . 2_656 ?
Cu2 Ba1 Ba2 61.6(4) 2_656 2_656 ?
Cu1 Ba1 Ba2 62.87(4) 1_565 2_656 ?
Fe1 Ba1 Ba2 123.09(3) 1_565 2_656 ?
S4 Ba1 Ba2 132.35(6) 3_676 2_556 ?
S1 Ba1 Ba2 46.43(6) 1_565 2_556 ?
S4 Ba1 Ba2 88.72(6) . 2_556 ?
S6 Ba1 Ba2 84.80(6) . 2_556 ?
S5 Ba1 Ba2 85.70(6) 1_565 2_556 ?
S3 Ba1 Ba2 133.41(6) 4_676 2_556 ?
S2 Ba1 Ba2 46.94(5) . 2_556 ?
Cu2 Ba1 Ba2 119.3(4) 2_656 2_556 ?
Cu1 Ba1 Ba2 115.88(4) 1_565 2_556 ?
Fe1 Ba1 Ba2 55.66(3) 1_565 2_556 ?
Ba2 Ba1 Ba2 178.74(3) 2_656 2_556 ?
S3 Ba2 S4 89.09(8) 3_666 4_676 ?
S3 Ba2 S6 84.75(8) 3_666 . ?
S4 Ba2 S6 78.75(9) 4_676 . ?
S3 Ba2 S1 154.64(8) 3_666 2_556 ?
S4 Ba2 S1 88.34(8) 4_676 2_556 ?
S6 Ba2 S1 70.01(8) . 2_556 ?
S3 Ba2 S2 83.37(8) 3_666 2_546 ?
S4 Ba2 S2 156.79(8) 4_676 2_546 ?
S6 Ba2 S2 78.72(8) . 2_546 ?
S1 Ba2 S2 89.19(8) 2_556 2_546 ?
S3 Ba2 S1 121.96(8) 3_666 4_666 ?
S4 Ba2 S1 79.13(8) 4_676 4_666 ?
S6 Ba2 S1 144.72(8) . 4_666 ?
S1 Ba2 S1 82.22(8) 2_556 4_666 ?
S2 Ba2 S1 123.33(8) 2_546 4_666 ?
S3 Ba2 S5 77.02(8) 3_666 . ?
S4 Ba2 S5 128.96(8) 4_676 . ?
S6 Ba2 S5 145.69(8) . . ?
S1 Ba2 S5 123.11(8) 2_556 . ?
S2 Ba2 S5 70.57(8) 2_546 . ?
S1 Ba2 S5 68.39(7) 4_666 . ?
S3 Ba2 Cu1 38.55(6) 3_666 . ?
S4 Ba2 Cu1 108.85(7) 4_676 . ?
S6 Ba2 Cu1 120.42(7) . . ?
S1 Ba2 Cu1 160.91(7) 2_556 . ?
S2 Ba2 Cu1 78.23(7) 2_546 . ?
S1 Ba2 Cu1 92.68(6) 4_666 . ?
S5 Ba2 Cu1 39.00(6) . . ?
S3 Ba2 Cu2 78.8(3) 3_666 2_656 ?
S4 Ba2 Cu2 38.8(3) 4_676 2_656 ?
S6 Ba2 Cu2 41.1(4) . 2_656 ?
S1 Ba2 Cu2 83.5(3) 2_556 2_656 ?
S2 Ba2 Cu2 118.1(3) 2_546 2_656 ?
S1 Ba2 Cu2 116.4(3) 4_666 2_656 ?
S5 Ba2 Cu2 153.1(4) . 2_656 ?
Cu1 Ba2 Cu2 115.0(3) . 2_656 ?
S3 Ba2 Fe1 86.56(6) 3_666 . ?
S4 Ba2 Fe1 165.23(7) 4_676 . ?
S6 Ba2 Fe1 114.82(7) . . ?
S1 Ba2 Fe1 101.54(6) 2_556 . ?
S2 Ba2 Fe1 36.11(6) 2_546 . ?
S1 Ba2 Fe1 91.23(6) 4_666 . ?
S5 Ba2 Fe1 36.27(6) . . ?
Cu1 Ba2 Fe1 60.02(5) . . ?
Cu2 Ba2 Fe1 152.4(3) 2_656 . ?
S3 Ba2 Fe1 119.06(6) 3_666 2_556 ?
S4 Ba2 Fe1 90.43(6) 4_676 2_556 ?
S6 Ba2 Fe1 35.96(6) . 2_556 ?
S1 Ba2 Fe1 35.77(6) 2_556 2_556 ?
S2 Ba2 Fe1 74.40(6) 2_546 2_556 ?
S1 Ba2 Fe1 117.65(6) 4_666 2_556 ?
S5 Ba2 Fe1 139.22(6) . 2_556 ?
Cu1 Ba2 Fe1 147.03(4) . 2_556 ?
Cu2 Ba2 Fe1 64.6(4) 2_656 2_556 ?
Fe1 Ba2 Fe1 104.017(18) . 2_556 ?
S3 Ba2 Ba1 48.19(6) 3_666 2_646 ?
S4 Ba2 Ba1 46.46(6) 4_676 2_646 ?
S6 Ba2 Ba1 96.29(7) . 2_646 ?
S1 Ba2 Ba1 134.80(6) 2_556 2_646 ?
S2 Ba2 Ba1 131.51(6) 2_546 2_646 ?
S1 Ba2 Ba1 87.95(6) 4_666 2_646 ?
S5 Ba2 Ba1 92.88(6) . 2_646 ?
Cu1 Ba2 Ba1 62.87(4) . 2_646 ?
Cu2 Ba2 Ba1 61.9(4) 2_656 2_646 ?
Fe1 Ba2 Ba1 122.77(3) . 2_646 ?
Fe1 Ba2 Ba1 126.43(3) 2_556 2_646 ?
S3 Ba3 Cu1 126.29(7) . . ?
S3 Ba3 S2 85.62(8) . 2_546 ?
Cu1 Ba3 S2 84.43(7) . 2_546 ?
S3 Ba3 S6 82.89(8) . 3_666 ?
Cu1 Ba3 S6 98.42(7) . 3_666 ?
S2 Ba3 S6 167.50(8) 2_546 3_666 ?
S3 Ba3 S3 85.31(8) . 3_666 ?
Cu1 Ba3 S3 40.99(6) . 3_666 ?
S2 Ba3 S3 80.40(8) 2_546 3_666 ?
S6 Ba3 S3 93.72(8) 3_666 3_666 ?
S3 Ba3 S5 82.13(8) . 4_565 ?
Cu1 Ba3 S5 150.26(7) . 4_565 ?
S2 Ba3 S5 90.01(8) 2_546 4_565 ?
S6 Ba3 S5 93.29(8) 3_666 4_565 ?
S3 Ba3 S5 164.74(8) 3_666 4_565 ?
S3 Ba3 S1 138.75(8) . . ?
Cu1 Ba3 S1 84.10(7) . . ?
S2 Ba3 S1 68.74(7) 2_546 . ?
S6 Ba3 S1 123.57(8) 3_666 . ?
S3 Ba3 S1 119.51(7) 3_666 . ?
S5 Ba3 S1 66.73(7) 4_565 . ?
S3 Ba3 S4 140.84(8) . 3_666 ?
Cu1 Ba3 S4 40.64(6) . 3_666 ?
S2 Ba3 S4 119.63(7) 2_546 3_666 ?
S6 Ba3 S4 68.00(8) 3_666 3_666 ?
S3 Ba3 S4 71.62(8) 3_666 3_666 ?
S5 Ba3 S4 123.62(8) 4_565 3_666 ?
S1 Ba3 S4 80.36(8) . 3_666 ?
S3 Ba3 Cu2 80.4(3) . 4_565 ?
Cu1 Ba3 Cu2 132.8(4) . 4_565 ?
S2 Ba3 Cu2 140.8(4) 2_546 4_565 ?
S6 Ba3 Cu2 41.3(4) 3_666 4_565 ?
S3 Ba3 Cu2 133.9(4) 3_666 4_565 ?
S5 Ba3 Cu2 52.1(4) 4_565 4_565 ?
S1 Ba3 Cu2 99.2(4) . 4_565 ?
S4 Ba3 Cu2 93.1(4) 3_666 4_565 ?
S3 Ba3 Fe1 123.61(6) . . ?
Cu1 Ba3 Fe1 66.00(5) . . ?
S2 Ba3 Fe1 38.12(6) 2_546 . ?
S6 Ba3 Fe1 153.46(6) 3_666 . ?
S3 Ba3 Fe1 87.73(6) 3_666 . ?
S5 Ba3 Fe1 92.02(6) 4_565 . ?
S1 Ba3 Fe1 37.66(5) . . ?
S4 Ba3 Fe1 87.50(6) 3_666 . ?
Cu2 Ba3 Fe1 136.1(4) 4_565 . ?
S3 Ba3 Cu1 80.02(6) . 4_565 ?
Cu1 Ba3 Cu1 142.76(5) . 4_565 ?
S2 Ba3 Cu1 127.51(7) 2_546 4_565 ?
S6 Ba3 Cu1 55.04(7) 3_666 4_565 ?
S3 Ba3 Cu1 146.70(7) 3_666 4_565 ?
S5 Ba3 Cu1 38.26(6) 4_565 4_565 ?
S1 Ba3 Cu1 90.38(6) . 4_565 ?
S4 Ba3 Cu1 102.12(6) 3_666 4_565 ?
Cu2 Ba3 Cu1 13.8(4) 4_565 4_565 ?
Fe1 Ba3 Cu1 125.21(5) . 4_565 ?
S3 Ba3 Cu2 120.9(3) . . ?
Cu1 Ba3 Cu2 10.9(3) . . ?
S2 Ba3 Cu2 93.3(3) 2_546 . ?
S6 Ba3 Cu2 88.4(3) 3_666 . ?
S3 Ba3 Cu2 37.0(3) 3_666 . ?
S5 Ba3 Cu2 156.9(3) 4_565 . ?
S1 Ba3 Cu2 93.2(3) . . ?
S4 Ba3 Cu2 37.0(3) 3_666 . ?
Cu2 Ba3 Cu2 125.2(6) 4_565 . ?
Fe1 Ba3 Cu2 76.9(3) . . ?
Cu1 Ba3 Cu2 137.0(3) 4_565 . ?
Cu2 Ba4 S3 43.9(4) 3_666 . ?
Cu2 Ba4 S4 43.7(4) 3_666 . ?
S3 Ba4 S4 75.78(8) . . ?
Cu2 Ba4 S6 105.6(5) 3_666 . ?
S3 Ba4 S6 98.76(8) . . ?
S4 Ba4 S6 70.92(8) . . ?
Cu2 Ba4 S2 94.1(4) 3_666 4_575 ?
S3 Ba4 S2 89.36(8) . 4_575 ?
S4 Ba4 S2 130.58(8) . 4_575 ?
S6 Ba4 S2 158.47(8) . 4_575 ?
Cu2 Ba4 S5 155.4(4) 3_666 2_556 ?
S3 Ba4 S5 160.21(8) . 2_556 ?
S4 Ba4 S5 117.53(8) . 2_556 ?
S6 Ba4 S5 74.12(8) . 2_556 ?
S2 Ba4 S5 91.58(8) 4_575 2_556 ?
Cu2 Ba4 S1 92.5(4) 3_666 3_566 ?
S3 Ba4 S1 130.93(7) . 3_566 ?
S4 Ba4 S1 85.61(8) . 3_566 ?
S6 Ba4 S1 117.48(8) . 3_566 ?
S2 Ba4 S1 69.17(8) 4_575 3_566 ?
S5 Ba4 S1 67.28(7) 2_556 3_566 ?
Cu2 Ba4 S2 127.1(4) 3_666 2_546 ?
S3 Ba4 S2 83.18(8) . 2_546 ?
S4 Ba4 S2 137.41(8) . 2_546 ?
S6 Ba4 S2 76.38(8) . 2_546 ?
S2 Ba4 S2 84.92(8) 4_575 2_546 ?
S5 Ba4 S2 77.22(7) 2_556 2_546 ?
S1 Ba4 S2 134.55(8) 3_566 2_546 ?
Cu2 Ba4 Cu1 12.6(5) 3_666 3_666 ?
S3 Ba4 Cu1 39.45(6) . 3_666 ?
S4 Ba4 Cu1 39.13(6) . 3_666 ?
S6 Ba4 Cu1 93.99(7) . 3_666 ?
S2 Ba4 Cu1 104.71(7) 4_575 3_666 ?
S5 Ba4 Cu1 156.59(7) 2_556 3_666 ?
S1 Ba4 Cu1 102.57(6) 3_566 3_666 ?
S2 Ba4 Cu1 120.24(6) 2_546 3_666 ?
Cu2 Ba4 Fe1 75.3(5) 3_666 3_566 ?
S3 Ba4 Fe1 98.38(6) . 3_566 ?
S4 Ba4 Fe1 96.05(6) . 3_566 ?
S6 Ba4 Fe1 155.06(7) . 3_566 ?
S2 Ba4 Fe1 39.13(6) 4_575 3_566 ?
S5 Ba4 Fe1 94.76(6) 2_556 3_566 ?
S1 Ba4 Fe1 38.46(6) 3_566 3_566 ?
S2 Ba4 Fe1 123.69(6) 2_546 3_566 ?
Cu1 Ba4 Fe1 87.85(5) 3_666 3_566 ?
Cu2 Ba4 Fe1 136.6(4) 3_666 2_556 ?
S3 Ba4 Fe1 133.74(6) . 2_556 ?
S4 Ba4 Fe1 93.80(6) . 2_556 ?
S6 Ba4 Fe1 37.00(6) . 2_556 ?
S2 Ba4 Fe1 127.42(6) 4_575 2_556 ?
S5 Ba4 Fe1 37.16(6) 2_556 2_556 ?
S1 Ba4 Fe1 91.81(6) 3_566 2_556 ?
S2 Ba4 Fe1 74.71(6) 2_546 2_556 ?
Cu1 Ba4 Fe1 127.54(5) 3_666 2_556 ?
Fe1 Ba4 Fe1 127.73(5) 3_566 2_556 ?
Cu2 Ba4 Ba3 60.9(5) 3_666 3_666 ?
S3 Ba4 Ba3 50.78(6) . 3_666 ?
S4 Ba4 Ba3 51.05(6) . 3_666 ?
S6 Ba4 Ba3 50.43(6) . 3_666 ?
S2 Ba4 Ba3 140.03(6) 4_575 3_666 ?
S5 Ba4 Ba3 124.52(6) 2_556 3_666 ?
S1 Ba4 Ba3 136.42(6) 3_566 3_666 ?
S2 Ba4 Ba3 87.04(6) 2_546 3_666 ?
Cu1 Ba4 Ba3 48.28(4) 3_666 3_666 ?
Fe1 Ba4 Ba3 136.11(3) 3_566 3_666 ?
Fe1 Ba4 Ba3 87.43(3) 2_556 3_666 ?
S1 Fe1 S6 106.19(13) . 2_546 ?
S1 Fe1 S2 108.59(12) . 2_546 ?
S6 Fe1 S2 107.25(13) 2_546 2_546 ?
S1 Fe1 S5 108.78(12) . . ?
S6 Fe1 S5 116.45(13) 2_546 . ?
S2 Fe1 S5 109.32(13) 2_546 . ?
S1 Fe1 Ba4 65.03(9) . 3_566 ?
S6 Fe1 Ba4 79.04(10) 2_546 3_566 ?
S2 Fe1 Ba4 62.30(9) 2_546 3_566 ?
S5 Fe1 Ba4 164.48(10) . 3_566 ?
S1 Fe1 Ba3 62.90(9) . . ?
S6 Fe1 Ba3 156.14(11) 2_546 . ?
S2 Fe1 Ba3 61.23(8) 2_546 . ?
S5 Fe1 Ba3 87.41(9) . . ?
Ba4 Fe1 Ba3 77.10(4) 3_566 . ?
S1 Fe1 Ba4 127.63(10) . 2_546 ?
S6 Fe1 Ba4 57.66(9) 2_546 2_546 ?
S2 Fe1 Ba4 123.68(9) 2_546 2_546 ?
S5 Fe1 Ba4 58.88(8) . 2_546 ?
Ba4 Fe1 Ba4 136.49(5) 3_566 2_546 ?
Ba3 Fe1 Ba4 146.14(5) . 2_546 ?
S1 Fe1 Ba1 55.51(8) . 1_545 ?
S6 Fe1 Ba1 113.15(10) 2_546 1_545 ?
S2 Fe1 Ba1 139.29(10) 2_546 1_545 ?
S5 Fe1 Ba1 56.18(8) . 1_545 ?
Ba4 Fe1 Ba1 120.45(5) 3_566 1_545 ?
Ba3 Fe1 Ba1 79.27(4) . 1_545 ?
Ba4 Fe1 Ba1 83.79(4) 2_546 1_545 ?
S1 Fe1 Ba2 141.00(10) . . ?
S6 Fe1 Ba2 112.63(10) 2_546 . ?
S2 Fe1 Ba2 56.49(8) 2_546 . ?
S5 Fe1 Ba2 56.49(8) . . ?
Ba4 Fe1 Ba2 118.46(5) 3_566 . ?
Ba3 Fe1 Ba2 79.58(4) . . ?
Ba4 Fe1 Ba2 78.83(3) 2_546 . ?
Ba1 Fe1 Ba2 109.58(4) 1_545 . ?
S1 Fe1 Ba2 55.35(8) . 2_546 ?
S6 Fe1 Ba2 54.16(9) 2_546 2_546 ?
S2 Fe1 Ba2 136.87(10) 2_546 2_546 ?
S5 Fe1 Ba2 113.77(9) . 2_546 ?
Ba4 Fe1 Ba2 75.30(4) 3_566 2_546 ?
Ba3 Fe1 Ba2 118.18(4) . 2_546 ?
Ba4 Fe1 Ba2 81.99(4) 2_546 2_546 ?
Ba1 Fe1 Ba2 69.52(3) 1_545 2_546 ?
Ba2 Fe1 Ba2 160.75(5) . 2_546 ?
Cu2 Cu1 S4 81.2(12) . 3_666 ?
Cu2 Cu1 S3 80.2(12) . 3_666 ?
S4 Cu1 S3 116.07(13) 3_666 3_666 ?
Cu2 Cu1 S5 137.3(12) . . ?
S4 Cu1 S5 116.96(14) 3_666 . ?
S3 Cu1 S5 117.87(14) 3_666 . ?
Cu2 Cu1 Ba3 125.2(12) . . ?
S4 Cu1 Ba3 71.73(9) 3_666 . ?
S3 Cu1 Ba3 71.08(9) 3_666 . ?
S5 Cu1 Ba3 97.48(11) . . ?
Cu2 Cu1 Ba4 48.4(12) . 3_666 ?
S4 Cu1 Ba4 61.52(9) 3_666 3_666 ?
S3 Cu1 Ba4 60.54(9) 3_666 3_666 ?
S5 Cu1 Ba4 174.25(12) . 3_666 ?
Ba3 Cu1 Ba4 76.77(4) . 3_666 ?
Cu2 Cu1 Ba2 114.3(12) . . ?
S4 Cu1 Ba2 160.11(12) 3_666 . ?
S3 Cu1 Ba2 58.12(8) 3_666 . ?
S5 Cu1 Ba2 60.86(9) . . ?
Ba3 Cu1 Ba2 88.70(6) . . ?
Ba4 Cu1 Ba2 118.42(5) 3_666 . ?
Cu2 Cu1 Ba1 116.4(12) . 1_545 ?
S4 Cu1 Ba1 57.80(9) 3_666 1_545 ?
S3 Cu1 Ba1 158.62(12) 3_666 1_545 ?
S5 Cu1 Ba1 59.94(9) . 1_545 ?
Ba3 Cu1 Ba1 87.86(5) . 1_545 ?
Ba4 Cu1 Ba1 119.21(5) 3_666 1_545 ?
Ba2 Cu1 Ba1 119.59(6) . 1_545 ?
Cu2 Cu1 Ba3 76.0(12) . 4_666 ?
S4 Cu1 Ba3 116.61(10) 3_666 4_666 ?
S3 Cu1 Ba3 116.88(10) 3_666 4_666 ?
S5 Cu1 Ba3 61.33(8) . 4_666 ?
Ba3 Cu1 Ba3 158.80(8) . 4_666 ?
Ba4 Cu1 Ba3 124.42(7) 3_666 4_666 ?
Ba2 Cu1 Ba3 80.62(4) . 4_666 ?
Ba1 Cu1 Ba3 81.70(4) 1_545 4_666 ?
Cu1 Cu2 S3 77.6(13) . 3_666 ?
Cu1 Cu2 S4 76.7(13) . 3_666 ?
S3 Cu2 S4 113.9(8) 3_666 3_666 ?
Cu1 Cu2 S6 152.7(15) . 2_646 ?
S3 Cu2 S6 116.9(9) 3_666 2_646 ?
S4 Cu2 S6 113.5(9) 3_666 2_646 ?
Cu1 Cu2 Ba4 119.0(14) . 3_666 ?
S3 Cu2 Ba4 70.4(5) 3_666 3_666 ?
S4 Cu2 Ba4 71.4(5) 3_666 3_666 ?
S6 Cu2 Ba4 88.2(7) 2_646 3_666 ?
Cu1 Cu2 Ba3 90.2(12) . 4_666 ?
S3 Cu2 Ba3 120.3(6) 3_666 4_666 ?
S4 Cu2 Ba3 119.5(7) 3_666 4_666 ?
S6 Cu2 Ba3 62.6(4) 2_646 4_666 ?
Ba4 Cu2 Ba3 150.8(9) 3_666 4_666 ?
Cu1 Cu2 Ba1 121.1(14) . 2_646 ?
S3 Cu2 Ba1 60.2(4) 3_666 2_646 ?
S4 Cu2 Ba1 155.7(9) 3_666 2_646 ?
S6 Cu2 Ba1 59.3(5) 2_646 2_646 ?
Ba4 Cu2 Ba1 84.9(5) 3_666 2_646 ?
Ba3 Cu2 Ba1 79.3(4) 4_666 2_646 ?
Cu1 Cu2 Ba2 118.6(14) . 2_646 ?
S3 Cu2 Ba2 155.1(8) 3_666 2_646 ?
S4 Cu2 Ba2 57.8(4) 3_666 2_646 ?
S6 Cu2 Ba2 57.9(4) 2_646 2_646 ?
Ba4 Cu2 Ba2 84.8(5) 3_666 2_646 ?
Ba3 Cu2 Ba2 80.5(4) 4_666 2_646 ?
Ba1 Cu2 Ba2 116.4(7) 2_646 2_646 ?
Cu1 Cu2 Ba3 43.9(10) . . ?
S3 Cu2 Ba3 59.4(5) 3_666 . ?
S4 Cu2 Ba3 59.9(5) 3_666 . ?
S6 Cu2 Ba3 163.2(8) 2_646 . ?
Ba4 Cu2 Ba3 75.1(4) 3_666 . ?
Ba3 Cu2 Ba3 134.1(7) 4_666 . ?
Ba1 Cu2 Ba3 119.6(5) 2_646 . ?
Ba2 Cu2 Ba3 117.6(5) 2_646 . ?
Fe1 S1 Ba1 88.31(10) . 1_545 ?
Fe1 S1 Ba2 88.88(10) . 2_546 ?
Ba1 S1 Ba2 87.61(8) 1_545 2_546 ?
Fe1 S1 Ba2 169.85(13) . 4_565 ?
Ba1 S1 Ba2 99.57(8) 1_545 4_565 ?
Ba2 S1 Ba2 97.78(8) 2_546 4_565 ?
Fe1 S1 Ba3 79.44(10) . . ?
Ba1 S1 Ba3 95.20(8) 1_545 . ?
Ba2 S1 Ba3 167.87(10) 2_546 . ?
Ba2 S1 Ba3 93.39(7) 4_565 . ?
Fe1 S1 Ba4 76.51(9) . 3_566 ?
Ba1 S1 Ba4 164.45(10) 1_545 3_566 ?
Ba2 S1 Ba4 88.71(8) 2_546 3_566 ?
Ba2 S1 Ba4 95.90(8) 4_565 3_566 ?
Ba3 S1 Ba4 85.45(7) . 3_566 ?
Fe1 S2 Ba4 78.57(9) 2_556 4_676 ?
Fe1 S2 Ba2 87.40(10) 2_556 2_556 ?
Ba4 S2 Ba2 164.47(11) 4_676 2_556 ?
Fe1 S2 Ba3 80.65(10) 2_556 2_556 ?
Ba4 S2 Ba3 88.19(8) 4_676 2_556 ?
Ba2 S2 Ba3 96.14(8) 2_556 2_556 ?
Fe1 S2 Ba1 87.33(10) 2_556 . ?
Ba4 S2 Ba1 88.03(8) 4_676 . ?
Ba2 S2 Ba1 84.66(7) 2_556 . ?
Ba3 S2 Ba1 167.89(11) 2_556 . ?
Fe1 S2 Ba4 170.33(13) 2_556 2_556 ?
Ba4 S2 Ba4 95.08(8) 4_676 2_556 ?
Ba2 S2 Ba4 99.65(8) 2_556 2_556 ?
Ba3 S2 Ba4 91.95(8) 2_556 2_556 ?
Ba1 S2 Ba4 99.84(8) . 2_556 ?
Cu1 S3 Cu2 22.2(6) 3_666 3_666 ?
Cu1 S3 Ba3 162.59(14) 3_666 . ?
Cu2 S3 Ba3 164.9(5) 3_666 . ?
Cu1 S3 Ba2 83.33(10) 3_666 3_666 ?
Cu2 S3 Ba2 96.7(5) 3_666 3_666 ?
Ba3 S3 Ba2 98.45(9) . 3_666 ?
Cu1 S3 Ba4 80.00(10) 3_666 . ?
Cu2 S3 Ba4 65.7(5) 3_666 . ?
Ba3 S3 Ba4 99.19(8) . . ?
Ba2 S3 Ba4 162.35(11) 3_666 . ?
Cu1 S3 Ba1 97.43(11) 3_666 4_575 ?
Cu2 S3 Ba1 81.0(6) 3_666 4_575 ?
Ba3 S3 Ba1 99.97(9) . 4_575 ?
Ba2 S3 Ba1 85.19(7) 3_666 4_575 ?
Ba4 S3 Ba1 91.23(8) . 4_575 ?
Cu1 S3 Ba3 67.94(9) 3_666 3_666 ?
Cu2 S3 Ba3 83.6(6) 3_666 3_666 ?
Ba3 S3 Ba3 94.68(8) . 3_666 ?
Ba2 S3 Ba3 97.27(8) 3_666 3_666 ?
Ba4 S3 Ba3 81.83(7) . 3_666 ?
Ba1 S3 Ba3 164.63(11) 4_575 3_666 ?
Cu1 S4 Cu2 22.2(6) 3_666 3_666 ?
Cu1 S4 Ba1 83.83(10) 3_666 3_676 ?
Cu2 S4 Ba1 97.9(5) 3_666 3_676 ?
Cu1 S4 Ba2 99.71(11) 3_666 4_575 ?
Cu2 S4 Ba2 83.5(6) 3_666 4_575 ?
Ba1 S4 Ba2 86.65(8) 3_676 4_575 ?
Cu1 S4 Ba1 158.38(14) 3_666 . ?
Cu2 S4 Ba1 162.6(5) 3_666 . ?
Ba1 S4 Ba1 99.02(9) 3_676 . ?
Ba2 S4 Ba1 101.85(9) 4_575 . ?
Cu1 S4 Ba4 79.34(10) 3_666 . ?
Cu2 S4 Ba4 64.9(5) 3_666 . ?
Ba1 S4 Ba4 162.75(11) 3_676 . ?
Ba2 S4 Ba4 92.42(8) 4_575 . ?
Ba1 S4 Ba4 98.03(8) . . ?
Cu1 S4 Ba3 67.62(9) 3_666 3_666 ?
Cu2 S4 Ba3 83.1(6) 3_666 3_666 ?
Ba1 S4 Ba3 96.18(8) 3_676 3_666 ?
Ba2 S4 Ba3 166.52(11) 4_575 3_666 ?
Ba1 S4 Ba3 90.76(8) . 3_666 ?
Ba4 S4 Ba3 80.97(7) . 3_666 ?
Fe1 S5 Cu1 109.10(13) . . ?
Fe1 S5 Ba1 87.22(10) . 1_545 ?
Cu1 S5 Ba1 80.96(9) . 1_545 ?
Fe1 S5 Ba2 87.24(10) . . ?
Cu1 S5 Ba2 80.14(10) . . ?
Ba1 S5 Ba2 157.34(10) 1_545 . ?
Fe1 S5 Ba4 83.95(10) . 2_546 ?
Cu1 S5 Ba4 166.36(13) . 2_546 ?
Ba1 S5 Ba4 104.21(9) 1_545 2_546 ?
Ba2 S5 Ba4 97.03(8) . 2_546 ?
Fe1 S5 Ba3 170.43(13) . 4_666 ?
Cu1 S5 Ba3 80.41(10) . 4_666 ?
Ba1 S5 Ba3 95.57(8) 1_545 4_666 ?
Ba2 S5 Ba3 93.51(8) . 4_666 ?
Ba4 S5 Ba3 86.49(7) 2_546 4_666 ?
Fe1 S6 Cu2 117.5(5) 2_556 2_656 ?
Fe1 S6 Ba2 89.87(11) 2_556 . ?
Cu2 S6 Ba2 81.0(4) 2_656 . ?
Fe1 S6 Ba1 90.50(11) 2_556 . ?
Cu2 S6 Ba1 79.4(4) 2_656 . ?
Ba2 S6 Ba1 158.12(12) . . ?
Fe1 S6 Ba4 85.34(11) 2_556 . ?
Cu2 S6 Ba4 156.8(5) 2_656 . ?
Ba2 S6 Ba4 104.64(9) . . ?
Ba1 S6 Ba4 97.20(9) . . ?
Fe1 S6 Ba3 166.35(15) 2_556 3_666 ?
Cu2 S6 Ba3 76.1(5) 2_656 3_666 ?
Ba2 S6 Ba3 93.67(8) . 3_666 ?
Ba1 S6 Ba3 91.09(8) . 3_666 ?
Ba4 S6 Ba3 81.00(7) . 3_666 ?

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
S4 Cu1 Cu2 S3 118.6(3) 3_666 . . 3_666 ?
S5 Cu1 Cu2 S3 -120.9(13) . . . 3_666 ?
Ba3 Cu1 Cu2 S3 58.4(10) . . . 3_666 ?
Ba4 Cu1 Cu2 S3 59.0(10) 3_666 . . 3_666 ?
Ba2 Cu1 Cu2 S3 -48.3(7) . . . 3_666 ?
Ba1 Cu1 Cu2 S3 165.8(4) 1_545 . . 3_666 ?
Ba3 Cu1 Cu2 S3 -121.0(4) 4_666 . . 3_666 ?
S3 Cu1 Cu2 S4 -118.6(3) 3_666 . . 3_666 ?
S5 Cu1 Cu2 S4 120.6(13) . . . 3_666 ?
Ba3 Cu1 Cu2 S4 -60.2(10) . . . 3_666 ?
Ba4 Cu1 Cu2 S4 -59.5(10) 3_666 . . 3_666 ?
Ba2 Cu1 Cu2 S4 -166.8(4) . . . 3_666 ?
Ba1 Cu1 Cu2 S4 47.2(7) 1_545 . . 3_666 ?
Ba3 Cu1 Cu2 S4 120.4(4) 4_666 . . 3_666 ?
S4 Cu1 Cu2 S6 -116(3) 3_666 . . 2_646 ?
S3 Cu1 Cu2 S6 126(3) 3_666 . . 2_646 ?
S5 Cu1 Cu2 S6 5(5) . . . 2_646 ?
Ba3 Cu1 Cu2 S6 -176(2) . . . 2_646 ?
Ba4 Cu1 Cu2 S6 -175(4) 3_666 . . 2_646 ?
Ba2 Cu1 Cu2 S6 77(3) . . . 2_646 ?
Ba1 Cu1 Cu2 S6 -69(4) 1_545 . . 2_646 ?
Ba3 Cu1 Cu2 S6 5(3) 4_666 . . 2_646 ?
S4 Cu1 Cu2 Ba4 59.5(10) 3_666 . . 3_666 ?
S3 Cu1 Cu2 Ba4 -59.0(10) 3_666 . . 3_666 ?
S5 Cu1 Cu2 Ba4 -179.9(3) . . . 3_666 ?
Ba3 Cu1 Cu2 Ba4 -0.6(19) . . . 3_666 ?
Ba2 Cu1 Cu2 Ba4 -107.3(10) . . . 3_666 ?
Ba1 Cu1 Cu2 Ba4 106.7(11) 1_545 . . 3_666 ?
Ba3 Cu1 Cu2 Ba4 179.9(14) 4_666 . . 3_666 ?
S4 Cu1 Cu2 Ba3 -120.4(4) 3_666 . . 4_666 ?
S3 Cu1 Cu2 Ba3 121.0(4) 3_666 . . 4_666 ?
S5 Cu1 Cu2 Ba3 0.2(16) . . . 4_666 ?
Ba3 Cu1 Cu2 Ba3 179.5(6) . . . 4_666 ?
Ba4 Cu1 Cu2 Ba3 -179.9(14) 3_666 . . 4_666 ?
Ba2 Cu1 Cu2 Ba3 72.8(7) . . . 4_666 ?
Ba1 Cu1 Cu2 Ba3 -73.2(7) 1_545 . . 4_666 ?
S4 Cu1 Cu2 Ba1 162.0(12) 3_666 . . 2_646 ?
S3 Cu1 Cu2 Ba1 43.4(9) 3_666 . . 2_646 ?
S5 Cu1 Cu2 Ba1 -77.5(19) . . . 2_646 ?
Ba3 Cu1 Cu2 Ba1 101.8(12) . . . 2_646 ?
Ba4 Cu1 Cu2 Ba1 102.4(17) 3_666 . . 2_646 ?
Ba2 Cu1 Cu2 Ba1 -4.9(16) . . . 2_646 ?
Ba1 Cu1 Cu2 Ba1 -150.8(6) 1_545 . . 2_646 ?
Ba3 Cu1 Cu2 Ba1 -77.7(10) 4_666 . . 2_646 ?
S4 Cu1 Cu2 Ba2 -41.1(8) 3_666 . . 2_646 ?
S3 Cu1 Cu2 Ba2 -159.7(11) 3_666 . . 2_646 ?
S5 Cu1 Cu2 Ba2 79.4(17) . . . 2_646 ?
Ba3 Cu1 Cu2 Ba2 -101.3(12) . . . 2_646 ?
Ba4 Cu1 Cu2 Ba2 -100.7(15) 3_666 . . 2_646 ?
Ba2 Cu1 Cu2 Ba2 152.0(5) . . . 2_646 ?
Ba1 Cu1 Cu2 Ba2 6.1(15) 1_545 . . 2_646 ?
Ba3 Cu1 Cu2 Ba2 79.3(9) 4_666 . . 2_646 ?
S4 Cu1 Cu2 Ba3 60.2(10) 3_666 . . . ?
S3 Cu1 Cu2 Ba3 -58.4(10) 3_666 . . . ?
S5 Cu1 Cu2 Ba3 -179(2) . . . . ?
Ba4 Cu1 Cu2 Ba3 0.6(19) 3_666 . . . ?
Ba2 Cu1 Cu2 Ba3 -106.7(12) . . . . ?
Ba1 Cu1 Cu2 Ba3 107.4(12) 1_545 . . . ?
Ba3 Cu1 Cu2 Ba3 -179.5(6) 4_666 . . . ?

_refine_diff_density_max         2.904
_refine_diff_density_min         -2.702
_refine_diff_density_rms         0.373

