# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_SJ
_database_code_depnum_ccdc_archive 'CCDC 2125729'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;IIT hyderabad
India
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Ce Cu S3'
_chemical_formula_weight         437.18

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'
Cu Cu 0.3201 1.2651 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   10.6740(13)
_cell_length_b                   4.1200(6)
_cell_length_c                   13.409(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     589.69(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3451
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      30.72

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.924
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    18.672
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4887
_exptl_absorpt_correction_T_max  0.7461
_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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6697
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         30.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1031
_reflns_number_gt                952
_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-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0173P)²+3.6347P] 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       0.00076(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1031
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.27459(3) 0.250000 0.00562(3) 0.01562(10) Uani 1 2 d S T P . .
Ce1 Ce 0.01097(3) 0.250000 0.76097(2) 0.00934(9) Uani 1 2 d S T P . .
Cu1 Cu 0.23815(7) 0.250000 0.28245(6) 0.01659(16) Uani 1 2 d S T P . .
S1 S 0.05409(12) 0.250000 0.37875(10) 0.0107(2) Uani 1 2 d S T P . .
S2 S 0.25670(12) 0.250000 0.68206(10) 0.0098(2) Uani 1 2 d S T P . .
S3 S 0.41059(13) 0.250000 0.39196(10) 0.0117(2) Uani 1 2 d S T P . .


_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 S2 3.1547(12) 6_665 ?
Ba1 S2 3.1547(12) 6_655 ?
Ba1 S3 3.2363(11) 6_655 ?
Ba1 S3 3.2363(11) 6_665 ?
Ba1 S1 3.2376(11) 6_665 ?
Ba1 S1 3.2376(11) 6_655 ?
Ba1 S1 3.3622(14) 2 ?
Ba1 Cu1 3.6356(8) 6_655 ?
Ba1 Cu1 3.6356(8) 6_665 ?
Ba1 Cu1 3.7322(10) . ?
Ba1 Ba1 4.1200(6) 1_565 ?
Ba1 Ba1 4.1200(6) 1_545 ?
Ce1 S2 2.8196(13) 2_456 ?
Ce1 S2 2.8283(13) . ?
Ce1 S3 2.8336(10) 6_666 ?
Ce1 S3 2.8336(10) 6_656 ?
Ce1 S1 2.8698(10) 5_556 ?
Ce1 S1 2.8698(10) 5_566 ?
Ce1 Cu1 3.3908(7) 6_666 ?
Ce1 Cu1 3.3908(7) 6_656 ?
Ce1 Cu1 3.4137(7) 5_556 ?
Ce1 Cu1 3.4137(7) 5_566 ?
Ce1 Ce1 4.1200(6) 1_545 ?
Ce1 Ce1 4.1200(6) 1_565 ?
Cu1 S1 2.3511(15) . ?
Cu1 S3 2.3546(15) . ?
Cu1 S2 2.4614(9) 6_655 ?
Cu1 S2 2.4614(9) 6_665 ?

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 Ba1 S2 81.54(4) 6_665 6_655 ?
S2 Ba1 S3 134.76(3) 6_665 6_655 ?
S2 Ba1 S3 82.70(3) 6_655 6_655 ?
S2 Ba1 S3 82.70(3) 6_665 6_665 ?
S2 Ba1 S3 134.76(3) 6_655 6_665 ?
S3 Ba1 S3 79.07(3) 6_655 6_665 ?
S2 Ba1 S1 92.20(3) 6_665 6_665 ?
S2 Ba1 S1 150.38(3) 6_655 6_665 ?
S3 Ba1 S1 120.17(3) 6_655 6_665 ?
S3 Ba1 S1 72.09(3) 6_665 6_665 ?
S2 Ba1 S1 150.38(3) 6_665 6_655 ?
S2 Ba1 S1 92.20(3) 6_655 6_655 ?
S3 Ba1 S1 72.09(3) 6_655 6_655 ?
S3 Ba1 S1 120.17(3) 6_665 6_655 ?
S1 Ba1 S1 79.03(3) 6_665 6_655 ?
S2 Ba1 S1 75.41(3) 6_665 2 ?
S2 Ba1 S1 75.41(3) 6_655 2 ?
S3 Ba1 S1 139.386(18) 6_655 2 ?
S3 Ba1 S1 139.386(18) 6_665 2 ?
S1 Ba1 S1 74.99(3) 6_665 2 ?
S1 Ba1 S1 74.99(3) 6_655 2 ?
S2 Ba1 Cu1 169.52(3) 6_665 6_655 ?
S2 Ba1 Cu1 104.08(2) 6_655 6_655 ?
S3 Ba1 Cu1 39.54(3) 6_655 6_655 ?
S3 Ba1 Cu1 87.14(2) 6_665 6_655 ?
S1 Ba1 Cu1 87.08(2) 6_665 6_655 ?
S1 Ba1 Cu1 39.47(3) 6_655 6_655 ?
S1 Ba1 Cu1 114.38(2) 2 6_655 ?
S2 Ba1 Cu1 104.08(2) 6_665 6_665 ?
S2 Ba1 Cu1 169.52(3) 6_655 6_665 ?
S3 Ba1 Cu1 87.14(2) 6_655 6_665 ?
S3 Ba1 Cu1 39.54(3) 6_665 6_665 ?
S1 Ba1 Cu1 39.47(3) 6_665 6_665 ?
S1 Ba1 Cu1 87.08(2) 6_655 6_665 ?
S1 Ba1 Cu1 114.38(2) 2 6_665 ?
Cu1 Ba1 Cu1 69.030(19) 6_655 6_665 ?
S2 Ba1 Cu1 40.810(19) 6_665 . ?
S2 Ba1 Cu1 40.810(19) 6_655 . ?
S3 Ba1 Cu1 113.88(3) 6_655 . ?
S3 Ba1 Cu1 113.88(3) 6_665 . ?
S1 Ba1 Cu1 125.55(2) 6_665 . ?
S1 Ba1 Cu1 125.55(2) 6_655 . ?
S1 Ba1 Cu1 68.52(3) 2 . ?
Cu1 Ba1 Cu1 144.563(10) 6_655 . ?
Cu1 Ba1 Cu1 144.563(10) 6_665 . ?
S2 Ba1 Ba1 49.233(18) 6_665 1_565 ?
S2 Ba1 Ba1 130.768(18) 6_655 1_565 ?
S3 Ba1 Ba1 129.534(17) 6_655 1_565 ?
S3 Ba1 Ba1 50.467(17) 6_665 1_565 ?
S1 Ba1 Ba1 50.484(16) 6_665 1_565 ?
S1 Ba1 Ba1 129.514(16) 6_655 1_565 ?
S1 Ba1 Ba1 90.0 2 1_565 ?
Cu1 Ba1 Ba1 124.514(10) 6_655 1_565 ?
Cu1 Ba1 Ba1 55.485(10) 6_665 1_565 ?
Cu1 Ba1 Ba1 90.0 . 1_565 ?
S2 Ba1 Ba1 130.768(18) 6_665 1_545 ?
S2 Ba1 Ba1 49.233(18) 6_655 1_545 ?
S3 Ba1 Ba1 50.467(17) 6_655 1_545 ?
S3 Ba1 Ba1 129.534(17) 6_665 1_545 ?
S1 Ba1 Ba1 129.514(16) 6_665 1_545 ?
S1 Ba1 Ba1 50.484(16) 6_655 1_545 ?
S1 Ba1 Ba1 90.0 2 1_545 ?
Cu1 Ba1 Ba1 55.485(10) 6_655 1_545 ?
Cu1 Ba1 Ba1 124.514(10) 6_665 1_545 ?
Cu1 Ba1 Ba1 90.0 . 1_545 ?
Ba1 Ba1 Ba1 180.0 1_565 1_545 ?
S2 Ce1 S2 173.75(2) 2_456 . ?
S2 Ce1 S3 96.69(4) 2_456 6_666 ?
S2 Ce1 S3 87.59(4) . 6_666 ?
S2 Ce1 S3 96.69(4) 2_456 6_656 ?
S2 Ce1 S3 87.59(3) . 6_656 ?
S3 Ce1 S3 93.27(4) 6_666 6_656 ?
S2 Ce1 S1 86.79(3) 2_456 5_556 ?
S2 Ce1 S1 88.87(3) . 5_556 ?
S3 Ce1 S1 176.36(4) 6_666 5_556 ?
S3 Ce1 S1 87.38(3) 6_656 5_556 ?
S2 Ce1 S1 86.79(3) 2_456 5_566 ?
S2 Ce1 S1 88.87(3) . 5_566 ?
S3 Ce1 S1 87.38(3) 6_666 5_566 ?
S3 Ce1 S1 176.36(4) 6_656 5_566 ?
S1 Ce1 S1 91.75(4) 5_556 5_566 ?
S2 Ce1 Cu1 137.492(18) 2_456 6_666 ?
S2 Ce1 Cu1 45.524(19) . 6_666 ?
S3 Ce1 Cu1 43.31(3) 6_666 6_666 ?
S3 Ce1 Cu1 98.96(3) 6_656 6_666 ?
S1 Ce1 Cu1 133.05(3) 5_556 6_666 ?
S1 Ce1 Cu1 79.08(3) 5_566 6_666 ?
S2 Ce1 Cu1 137.492(18) 2_456 6_656 ?
S2 Ce1 Cu1 45.524(19) . 6_656 ?
S3 Ce1 Cu1 98.96(3) 6_666 6_656 ?
S3 Ce1 Cu1 43.31(3) 6_656 6_656 ?
S1 Ce1 Cu1 79.08(3) 5_556 6_656 ?
S1 Ce1 Cu1 133.05(3) 5_566 6_656 ?
Cu1 Ce1 Cu1 74.822(18) 6_666 6_656 ?
S2 Ce1 Cu1 45.282(19) 2_456 5_556 ?
S2 Ce1 Cu1 131.19(2) . 5_556 ?
S3 Ce1 Cu1 140.76(3) 6_666 5_556 ?
S3 Ce1 Cu1 84.10(3) 6_656 5_556 ?
S1 Ce1 Cu1 42.86(3) 5_556 5_556 ?
S1 Ce1 Cu1 97.66(3) 5_566 5_556 ?
Cu1 Ce1 Cu1 175.051(11) 6_666 5_556 ?
Cu1 Ce1 Cu1 105.251(11) 6_656 5_556 ?
S2 Ce1 Cu1 45.282(19) 2_456 5_566 ?
S2 Ce1 Cu1 131.19(2) . 5_566 ?
S3 Ce1 Cu1 84.10(3) 6_666 5_566 ?
S3 Ce1 Cu1 140.76(3) 6_656 5_566 ?
S1 Ce1 Cu1 97.66(3) 5_556 5_566 ?
S1 Ce1 Cu1 42.86(3) 5_566 5_566 ?
Cu1 Ce1 Cu1 105.251(11) 6_666 5_566 ?
Cu1 Ce1 Cu1 175.051(11) 6_656 5_566 ?
Cu1 Ce1 Cu1 74.234(18) 5_556 5_566 ?
S2 Ce1 Ce1 90.0 2_456 1_545 ?
S2 Ce1 Ce1 90.0 . 1_545 ?
S3 Ce1 Ce1 136.63(2) 6_666 1_545 ?
S3 Ce1 Ce1 43.37(2) 6_656 1_545 ?
S1 Ce1 Ce1 44.13(2) 5_556 1_545 ?
S1 Ce1 Ce1 135.87(2) 5_566 1_545 ?
Cu1 Ce1 Ce1 127.412(9) 6_666 1_545 ?
Cu1 Ce1 Ce1 52.589(9) 6_656 1_545 ?
Cu1 Ce1 Ce1 52.883(9) 5_556 1_545 ?
Cu1 Ce1 Ce1 127.116(9) 5_566 1_545 ?
S2 Ce1 Ce1 90.0 2_456 1_565 ?
S2 Ce1 Ce1 90.0 . 1_565 ?
S3 Ce1 Ce1 43.37(2) 6_666 1_565 ?
S3 Ce1 Ce1 136.63(2) 6_656 1_565 ?
S1 Ce1 Ce1 135.87(2) 5_556 1_565 ?
S1 Ce1 Ce1 44.13(2) 5_566 1_565 ?
Cu1 Ce1 Ce1 52.589(9) 6_666 1_565 ?
Cu1 Ce1 Ce1 127.412(9) 6_656 1_565 ?
Cu1 Ce1 Ce1 127.116(9) 5_556 1_565 ?
Cu1 Ce1 Ce1 52.883(9) 5_566 1_565 ?
Ce1 Ce1 Ce1 180.0 1_545 1_565 ?
S1 Cu1 S3 108.10(6) . . ?
S1 Cu1 S2 108.60(4) . 6_655 ?
S3 Cu1 S2 108.88(4) . 6_655 ?
S1 Cu1 S2 108.60(4) . 6_665 ?
S3 Cu1 S2 108.88(4) . 6_665 ?
S2 Cu1 S2 113.63(6) 6_655 6_665 ?
S1 Cu1 Ce1 134.96(2) . 6_665 ?
S3 Cu1 Ce1 55.64(3) . 6_665 ?
S2 Cu1 Ce1 116.38(4) 6_655 6_665 ?
S2 Cu1 Ce1 55.07(3) 6_665 6_665 ?
S1 Cu1 Ce1 134.96(2) . 6_655 ?
S3 Cu1 Ce1 55.64(3) . 6_655 ?
S2 Cu1 Ce1 55.07(3) 6_655 6_655 ?
S2 Cu1 Ce1 116.38(4) 6_665 6_655 ?
Ce1 Cu1 Ce1 74.822(19) 6_665 6_655 ?
S1 Cu1 Ce1 56.13(3) . 5_556 ?
S3 Cu1 Ce1 135.67(2) . 5_556 ?
S2 Cu1 Ce1 54.49(3) 6_655 5_556 ?
S2 Cu1 Ce1 115.41(4) 6_665 5_556 ?
Ce1 Cu1 Ce1 165.31(3) 6_665 5_556 ?
Ce1 Cu1 Ce1 103.537(11) 6_655 5_556 ?
S1 Cu1 Ce1 56.13(3) . 5_566 ?
S3 Cu1 Ce1 135.67(2) . 5_566 ?
S2 Cu1 Ce1 115.41(4) 6_655 5_566 ?
S2 Cu1 Ce1 54.49(3) 6_665 5_566 ?
Ce1 Cu1 Ce1 103.537(11) 6_665 5_566 ?
Ce1 Cu1 Ce1 165.31(3) 6_655 5_566 ?
Ce1 Cu1 Ce1 74.234(18) 5_556 5_566 ?
S1 Cu1 Ba1 61.09(3) . 6_666 ?
S3 Cu1 Ba1 61.05(3) . 6_666 ?
S2 Cu1 Ba1 157.70(4) 6_655 6_666 ?
S2 Cu1 Ba1 88.67(3) 6_665 6_666 ?
Ce1 Cu1 Ba1 75.832(13) 6_665 6_666 ?
Ce1 Cu1 Ba1 116.34(2) 6_655 6_666 ?
Ce1 Cu1 Ba1 116.95(2) 5_556 6_666 ?
Ce1 Cu1 Ba1 76.661(13) 5_566 6_666 ?
S1 Cu1 Ba1 61.09(3) . 6_656 ?
S3 Cu1 Ba1 61.05(3) . 6_656 ?
S2 Cu1 Ba1 88.67(3) 6_655 6_656 ?
S2 Cu1 Ba1 157.70(4) 6_665 6_656 ?
Ce1 Cu1 Ba1 116.34(2) 6_665 6_656 ?
Ce1 Cu1 Ba1 75.832(13) 6_655 6_656 ?
Ce1 Cu1 Ba1 76.661(13) 5_556 6_656 ?
Ce1 Cu1 Ba1 116.95(2) 5_566 6_656 ?
Ba1 Cu1 Ba1 69.030(19) 6_666 6_656 ?
S1 Cu1 Ba1 129.30(4) . . ?
S3 Cu1 Ba1 122.60(4) . . ?
S2 Cu1 Ba1 56.89(3) 6_655 . ?
S2 Cu1 Ba1 56.89(3) 6_665 . ?
Ce1 Cu1 Ba1 80.399(16) 6_665 . ?
Ce1 Cu1 Ba1 80.399(16) 6_655 . ?
Ce1 Cu1 Ba1 84.927(17) 5_556 . ?
Ce1 Cu1 Ba1 84.927(17) 5_566 . ?
Ba1 Cu1 Ba1 145.341(10) 6_666 . ?
Ba1 Cu1 Ba1 145.341(10) 6_656 . ?
Cu1 S1 Ce1 81.01(4) . 5_556 ?
Cu1 S1 Ce1 81.01(4) . 5_566 ?
Ce1 S1 Ce1 91.75(4) 5_556 5_566 ?
Cu1 S1 Ba1 79.43(4) . 6_666 ?
Ce1 S1 Ba1 159.46(5) 5_556 6_666 ?
Ce1 S1 Ba1 91.316(15) 5_566 6_666 ?
Cu1 S1 Ba1 79.43(4) . 6_656 ?
Ce1 S1 Ba1 91.316(15) 5_556 6_656 ?
Ce1 S1 Ba1 159.46(5) 5_566 6_656 ?
Ba1 S1 Ba1 79.03(3) 6_666 6_656 ?
Cu1 S1 Ba1 174.14(6) . 2_455 ?
Ce1 S1 Ba1 94.95(3) 5_556 2_455 ?
Ce1 S1 Ba1 94.95(3) 5_566 2_455 ?
Ba1 S1 Ba1 105.00(3) 6_666 2_455 ?
Ba1 S1 Ba1 105.00(3) 6_656 2_455 ?
Cu1 S2 Cu1 113.63(6) 6_666 6_656 ?
Cu1 S2 Ce1 80.23(4) 6_666 2_556 ?
Cu1 S2 Ce1 80.23(4) 6_656 2_556 ?
Cu1 S2 Ce1 79.40(4) 6_666 . ?
Cu1 S2 Ce1 79.40(4) 6_656 . ?
Ce1 S2 Ce1 142.31(5) 2_556 . ?
Cu1 S2 Ba1 163.53(5) 6_666 6_656 ?
Cu1 S2 Ba1 82.30(2) 6_656 6_656 ?
Ce1 S2 Ba1 107.77(3) 2_556 6_656 ?
Ce1 S2 Ba1 100.51(3) . 6_656 ?
Cu1 S2 Ba1 82.30(2) 6_666 6_666 ?
Cu1 S2 Ba1 163.53(5) 6_656 6_666 ?
Ce1 S2 Ba1 107.77(3) 2_556 6_666 ?
Ce1 S2 Ba1 100.51(3) . 6_666 ?
Ba1 S2 Ba1 81.53(4) 6_656 6_666 ?
Cu1 S3 Ce1 81.05(4) . 6_655 ?
Cu1 S3 Ce1 81.05(4) . 6_665 ?
Ce1 S3 Ce1 93.27(4) 6_655 6_665 ?
Cu1 S3 Ba1 79.41(4) . 6_656 ?
Ce1 S3 Ba1 90.552(15) 6_655 6_656 ?
Ce1 S3 Ba1 159.25(5) 6_665 6_656 ?
Cu1 S3 Ba1 79.41(4) . 6_666 ?
Ce1 S3 Ba1 159.25(5) 6_655 6_666 ?
Ce1 S3 Ba1 90.552(15) 6_665 6_666 ?
Ba1 S3 Ba1 79.07(3) 6_656 6_666 ?

_refine_diff_density_max         1.580
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.231

