# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_exp_1591

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cu2 S2'
_chemical_formula_weight         328.57

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   9.2458(9)
_cell_length_b                   10.3523(10)
_cell_length_c                   4.0389(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     386.59(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1211
_exptl_crystal_size_mid          0.1112
_exptl_crystal_size_min          0.1121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    21.806
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.579
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            1037
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         29.01
_reflns_number_total             636
_reflns_number_gt                549
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_number_reflns         636
_refine_ls_number_parameters     46
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          1.225
_refine_ls_shift/su_mean         0.140

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 0.24034(5) 0.32329(4) 0.1292(10) 0.00571(19) Uani 1 1 d . . .
Cu1 Cu 0.05592(12) 0.61148(10) 0.1302(16) 0.0098(3) Uani 1 1 d . . .
Cu2 Cu 0.58308(12) 0.45553(10) 0.1315(15) 0.0098(3) Uani 1 1 d . . .
S1 S 0.5182(2) 0.3319(2) -0.375(4) 0.0065(5) Uani 1 1 d . . .
S2 S 0.1588(3) 0.53942(19) 0.625(3) 0.0058(5) 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 S2 3.083(2) 3_544 ?
Ba1 S2 3.096(9) . ?
Ba1 S2 3.118(9) 1_554 ?
Ba1 Cu2 3.2320(12) 4_455 ?
Ba1 S1 3.258(10) 1_556 ?
Ba1 S1 3.280(11) . ?
Ba1 S1 3.288(11) 4_456 ?
Ba1 S1 3.309(10) 4_455 ?
Ba1 Cu1 3.4363(12) . ?
Ba1 Cu2 3.4519(13) . ?
Ba1 Cu2 3.457(5) 2_664 ?
Ba1 Cu1 3.467(5) 2_564 ?
Cu1 S2 2.335(15) . ?
Cu1 S2 2.372(14) 1_554 ?
Cu1 S1 2.383(2) 3 ?
Cu1 S2 2.527(2) 2_564 ?
Cu1 Ba1 3.467(5) 2_565 ?
Cu1 Ba1 3.472(5) 2_564 ?
Cu1 Ba1 3.524(5) 3 ?
Cu1 Ba1 3.529(5) 3_554 ?
Cu2 S2 2.387(3) 2_664 ?
Cu2 S1 2.392(3) 2_665 ?
Cu2 S1 2.443(14) 1_556 ?
Cu2 S1 2.487(14) . ?
Cu2 Cu2 2.6993(15) 2_664 ?
Cu2 Cu2 2.6993(15) 2_665 ?
Cu2 Ba1 3.2320(12) 4 ?
Cu2 Ba1 3.457(5) 2_665 ?
Cu2 Ba1 3.468(5) 2_664 ?
S1 Cu1 2.383(2) 3_544 ?
S1 Cu2 2.392(3) 2_664 ?
S1 Cu2 2.443(14) 1_554 ?
S1 Ba1 3.258(10) 1_554 ?
S1 Ba1 3.288(11) 4_554 ?
S1 Ba1 3.309(10) 4 ?
S2 Cu1 2.372(14) 1_556 ?
S2 Cu2 2.387(3) 2_665 ?
S2 Cu1 2.527(2) 2_565 ?
S2 Ba1 3.083(2) 3 ?
S2 Ba1 3.118(9) 1_556 ?

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 140.0(5) 3_544 . ?
S2 Ba1 S2 138.9(4) 3_544 1_554 ?
S2 Ba1 S2 81.08(5) . 1_554 ?
S2 Ba1 Cu2 44.34(5) 3_544 4_455 ?
S2 Ba1 Cu2 122.28(14) . 4_455 ?
S2 Ba1 Cu2 122.28(14) 1_554 4_455 ?
S2 Ba1 S1 77.95(15) 3_544 1_556 ?
S2 Ba1 S1 77.0(2) . 1_556 ?
S2 Ba1 S1 124.91(12) 1_554 1_556 ?
Cu2 Ba1 S1 112.17(13) 4_455 1_556 ?
S2 Ba1 S1 77.62(17) 3_544 . ?
S2 Ba1 S1 124.94(11) . . ?
S2 Ba1 S1 76.4(2) 1_554 . ?
Cu2 Ba1 S1 112.25(14) 4_455 . ?
S1 Ba1 S1 76.30(5) 1_556 . ?
S2 Ba1 S1 74.12(16) 3_544 4_456 ?
S2 Ba1 S1 78.9(2) . 4_456 ?
S2 Ba1 S1 126.69(10) 1_554 4_456 ?
Cu2 Ba1 S1 44.0(2) 4_455 4_456 ?
S1 Ba1 S1 97.6(4) 1_556 4_456 ?
S1 Ba1 S1 151.75(4) . 4_456 ?
S2 Ba1 S1 73.82(15) 3_544 4_455 ?
S2 Ba1 S1 126.73(12) . 4_455 ?
S2 Ba1 S1 78.3(2) 1_554 4_455 ?
Cu2 Ba1 S1 44.7(2) 4_455 4_455 ?
S1 Ba1 S1 151.76(3) 1_556 4_455 ?
S1 Ba1 S1 96.7(4) . 4_455 ?
S1 Ba1 S1 75.51(5) 4_456 4_455 ?
S2 Ba1 Cu1 167.85(5) 3_544 . ?
S2 Ba1 Cu1 41.5(2) . . ?
S2 Ba1 Cu1 42.1(2) 1_554 . ?
Cu2 Ba1 Cu1 123.51(3) 4_455 . ?
S1 Ba1 Cu1 111.51(14) 1_556 . ?
S1 Ba1 Cu1 111.46(14) . . ?
S1 Ba1 Cu1 96.52(11) 4_456 . ?
S1 Ba1 Cu1 96.57(10) 4_455 . ?
S2 Ba1 Cu2 95.77(5) 3_544 . ?
S2 Ba1 Cu2 86.27(9) . . ?
S2 Ba1 Cu2 86.51(10) 1_554 . ?
Cu2 Ba1 Cu2 140.10(3) 4_455 . ?
S1 Ba1 Cu2 42.6(2) 1_556 . ?
S1 Ba1 Cu2 43.3(2) . . ?
S1 Ba1 Cu2 140.0(3) 4_456 . ?
S1 Ba1 Cu2 139.8(3) 4_455 . ?
Cu1 Ba1 Cu2 96.38(3) . . ?
S2 Ba1 Cu2 119.04(18) 3_544 2_664 ?
S2 Ba1 Cu2 90.70(18) . 2_664 ?
S2 Ba1 Cu2 42.18(7) 1_554 2_664 ?
Cu2 Ba1 Cu2 143.7(2) 4_455 2_664 ?
S1 Ba1 Cu2 88.09(18) 1_556 2_664 ?
S1 Ba1 Cu2 41.49(7) . 2_664 ?
S1 Ba1 Cu2 166.64(5) 4_456 2_664 ?
S1 Ba1 Cu2 104.9(3) 4_455 2_664 ?
Cu1 Ba1 Cu2 70.12(9) . 2_664 ?
Cu2 Ba1 Cu2 46.00(4) . 2_664 ?
S2 Ba1 Cu1 114.92(16) 3_544 2_564 ?
S2 Ba1 Cu1 92.46(19) . 2_564 ?
S2 Ba1 Cu1 44.73(8) 1_554 2_564 ?
Cu2 Ba1 Cu1 79.64(8) 4_455 2_564 ?
S1 Ba1 Cu1 167.10(6) 1_556 2_564 ?
S1 Ba1 Cu1 104.6(3) . 2_564 ?
S1 Ba1 Cu1 87.46(16) 4_456 2_564 ?
S1 Ba1 Cu1 41.10(8) 4_455 2_564 ?
Cu1 Ba1 Cu1 55.91(5) . 2_564 ?
Cu2 Ba1 Cu1 130.51(14) . 2_564 ?
Cu2 Ba1 Cu1 84.61(12) 2_664 2_564 ?
S2 Cu1 S2 118.18(10) . 1_554 ?
S2 Cu1 S1 115.5(5) . 3 ?
S2 Cu1 S1 114.1(5) 1_554 3 ?
S2 Cu1 S2 97.5(4) . 2_564 ?
S2 Cu1 S2 96.5(4) 1_554 2_564 ?
S1 Cu1 S2 111.47(8) 3 2_564 ?
S2 Cu1 Ba1 61.42(16) . . ?
S2 Cu1 Ba1 61.76(17) 1_554 . ?
S1 Cu1 Ba1 166.95(7) 3 . ?
S2 Cu1 Ba1 81.56(6) 2_564 . ?
S2 Cu1 Ba1 83.5(3) . 2_565 ?
S2 Cu1 Ba1 151.4(2) 1_554 2_565 ?
S1 Cu1 Ba1 65.9(2) 3 2_565 ?
S2 Cu1 Ba1 60.3(2) 2_564 2_565 ?
Ba1 Cu1 Ba1 124.18(16) . 2_565 ?
S2 Cu1 Ba1 151.9(2) . 2_564 ?
S2 Cu1 Ba1 82.9(3) 1_554 2_564 ?
S1 Cu1 Ba1 65.3(3) 3 2_564 ?
S2 Cu1 Ba1 59.7(2) 2_564 2_564 ?
Ba1 Cu1 Ba1 124.03(15) . 2_564 ?
Ba1 Cu1 Ba1 71.19(2) 2_565 2_564 ?
S2 Cu1 Ba1 59.45(14) . 3 ?
S2 Cu1 Ba1 118.25(11) 1_554 3 ?
S1 Cu1 Ba1 64.1(3) 3 3 ?
S2 Cu1 Ba1 144.1(4) 2_564 3 ?
Ba1 Cu1 Ba1 106.00(10) . 3 ?
Ba1 Cu1 Ba1 88.21(15) 2_565 3 ?
Ba1 Cu1 Ba1 129.35(3) 2_564 3 ?
S2 Cu1 Ba1 118.14(10) . 3_554 ?
S2 Cu1 Ba1 59.20(15) 1_554 3_554 ?
S1 Cu1 Ba1 63.5(2) 3 3_554 ?
S2 Cu1 Ba1 143.0(4) 2_564 3_554 ?
Ba1 Cu1 Ba1 105.90(11) . 3_554 ?
Ba1 Cu1 Ba1 129.35(3) 2_565 3_554 ?
Ba1 Cu1 Ba1 88.05(15) 2_564 3_554 ?
Ba1 Cu1 Ba1 69.88(2) 3 3_554 ?
S2 Cu2 S1 111.79(8) 2_664 2_665 ?
S2 Cu2 S1 105.4(4) 2_664 1_556 ?
S1 Cu2 S1 113.3(5) 2_665 1_556 ?
S2 Cu2 S1 104.1(4) 2_664 . ?
S1 Cu2 S1 111.7(5) 2_665 . ?
S1 Cu2 S1 110.02(9) 1_556 . ?
S2 Cu2 Cu2 123.6(4) 2_664 2_664 ?
S1 Cu2 Cu2 57.0(4) 2_665 2_664 ?
S1 Cu2 Cu2 130.48(13) 1_556 2_664 ?
S1 Cu2 Cu2 54.74(13) . 2_664 ?
S2 Cu2 Cu2 124.7(4) 2_664 2_665 ?
S1 Cu2 Cu2 58.1(4) 2_665 2_665 ?
S1 Cu2 Cu2 55.16(16) 1_556 2_665 ?
S1 Cu2 Cu2 130.83(15) . 2_665 ?
Cu2 Cu2 Cu2 96.86(7) 2_664 2_665 ?
S2 Cu2 Ba1 64.52(5) 2_664 4 ?
S1 Cu2 Ba1 176.23(12) 2_665 4 ?
S1 Cu2 Ba1 69.21(17) 1_556 4 ?
S1 Cu2 Ba1 69.30(14) . 4 ?
Cu2 Cu2 Ba1 123.95(13) 2_664 4 ?
Cu2 Cu2 Ba1 124.26(13) 2_665 4 ?
S2 Cu2 Ba1 157.88(6) 2_664 . ?
S1 Cu2 Ba1 90.31(6) 2_665 . ?
S1 Cu2 Ba1 64.48(16) 1_556 . ?
S1 Cu2 Ba1 64.68(18) . . ?
Cu2 Cu2 Ba1 67.09(11) 2_664 . ?
Cu2 Cu2 Ba1 67.35(12) 2_665 . ?
Ba1 Cu2 Ba1 93.37(3) 4 . ?
S2 Cu2 Ba1 61.3(3) 2_664 2_665 ?
S1 Cu2 Ba1 65.3(3) 2_665 2_665 ?
S1 Cu2 Ba1 89.4(3) 1_556 2_665 ?
S1 Cu2 Ba1 158.9(3) . 2_665 ?
Cu2 Cu2 Ba1 118.55(9) 2_664 2_665 ?
Cu2 Cu2 Ba1 66.91(8) 2_665 2_665 ?
Ba1 Cu2 Ba1 112.38(12) 4 2_665 ?
Ba1 Cu2 Ba1 134.26(18) . 2_665 ?
S2 Cu2 Ba1 60.5(3) 2_664 2_664 ?
S1 Cu2 Ba1 64.5(2) 2_665 2_664 ?
S1 Cu2 Ba1 159.8(2) 1_556 2_664 ?
S1 Cu2 Ba1 88.4(3) . 2_664 ?
Cu2 Cu2 Ba1 66.73(8) 2_664 2_664 ?
Cu2 Cu2 Ba1 118.72(8) 2_665 2_664 ?
Ba1 Cu2 Ba1 112.10(12) 4 2_664 ?
Ba1 Cu2 Ba1 133.82(18) . 2_664 ?
Ba1 Cu2 Ba1 71.37(2) 2_665 2_664 ?
Cu1 S1 Cu2 140.21(12) 3_544 2_664 ?
Cu1 S1 Cu2 125.4(6) 3_544 1_554 ?
Cu2 S1 Cu2 67.9(2) 2_664 1_554 ?
Cu1 S1 Cu2 123.7(6) 3_544 . ?
Cu2 S1 Cu2 67.2(2) 2_664 . ?
Cu2 S1 Cu2 110.02(9) 1_554 . ?
Cu1 S1 Ba1 75.7(2) 3_544 1_554 ?
Cu2 S1 Ba1 73.9(2) 2_664 1_554 ?
Cu2 S1 Ba1 72.9(3) 1_554 1_554 ?
Cu2 S1 Ba1 135.22(19) . 1_554 ?
Cu1 S1 Ba1 75.1(2) 3_544 . ?
Cu2 S1 Ba1 73.2(2) 2_664 . ?
Cu2 S1 Ba1 135.49(13) 1_554 . ?
Cu2 S1 Ba1 72.1(3) . . ?
Ba1 S1 Ba1 76.30(5) 1_554 . ?
Cu1 S1 Ba1 73.6(2) 3_544 4_554 ?
Cu2 S1 Ba1 134.5(5) 2_664 4_554 ?
Cu2 S1 Ba1 66.8(3) 1_554 4_554 ?
Cu2 S1 Ba1 127.01(12) . 4_554 ?
Ba1 S1 Ba1 96.0(4) 1_554 4_554 ?
Ba1 S1 Ba1 148.68(7) . 4_554 ?
Cu1 S1 Ba1 73.0(2) 3_544 4 ?
Cu2 S1 Ba1 133.1(5) 2_664 4 ?
Cu2 S1 Ba1 127.16(16) 1_554 4 ?
Cu2 S1 Ba1 66.0(3) . 4 ?
Ba1 S1 Ba1 148.69(7) 1_554 4 ?
Ba1 S1 Ba1 95.2(4) . 4 ?
Ba1 S1 Ba1 75.51(5) 4_554 4 ?
Cu1 S2 Cu1 118.18(10) . 1_556 ?
Cu1 S2 Cu2 114.2(5) . 2_665 ?
Cu1 S2 Cu2 112.6(5) 1_556 2_665 ?
Cu1 S2 Cu1 83.4(3) . 2_565 ?
Cu1 S2 Cu1 82.6(3) 1_556 2_565 ?
Cu2 S2 Cu1 143.05(10) 2_665 2_565 ?
Cu1 S2 Ba1 79.83(18) . 3 ?
Cu1 S2 Ba1 79.44(18) 1_556 3 ?
Cu2 S2 Ba1 71.14(6) 2_665 3 ?
Cu1 S2 Ba1 145.78(9) 2_565 3 ?
Cu1 S2 Ba1 77.1(4) . . ?
Cu1 S2 Ba1 151.8(3) 1_556 . ?
Cu2 S2 Ba1 77.3(2) 2_665 . ?
Cu1 S2 Ba1 75.5(2) 2_565 . ?
Ba1 S2 Ba1 128.2(3) 3 . ?
Cu1 S2 Ba1 152.4(3) . 1_556 ?
Cu1 S2 Ba1 76.2(4) 1_556 1_556 ?
Cu2 S2 Ba1 76.5(3) 2_665 1_556 ?
Cu1 S2 Ba1 75.0(2) 2_565 1_556 ?
Ba1 S2 Ba1 127.4(4) 3 1_556 ?
Ba1 S2 Ba1 81.08(5) . 1_556 ?

_diffrn_measured_fraction_theta_max 0.859
_diffrn_reflns_theta_full        29.01
_diffrn_measured_fraction_theta_full 0.859
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.333
_database_code_depnum_ccdc_archive 'CCDC 957372'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_m2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Cu4 O1 S6 Sb1'
_chemical_formula_weight         996.37

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'
Sb Sb -0.5866 1.5461 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   9.0609(4)
_cell_length_b                   10.8497(5)
_cell_length_c                   13.9398(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1370.39(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1211
_exptl_crystal_size_mid          0.1112
_exptl_crystal_size_min          0.1121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1756
_exptl_absorpt_coefficient_mu    17.371
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.579
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3521
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         28.78
_reflns_number_total             1871
_reflns_number_gt                1186
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0325P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1652
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.81832(7) 0.04878(6) 0.30355(5) 0.01372(18) Uani 1 1 d . . .
Ba2 Ba 0.88593(11) 0.2500 0.03997(7) 0.0153(2) Uani 1 2 d S . .
Sb1 Sb 0.59180(11) -0.2500 0.24532(8) 0.0126(3) Uani 1 2 d S . .
Cu1 Cu 0.78401(17) -0.10945(14) 0.07637(12) 0.0238(4) Uani 1 1 d . . .
Cu2 Cu 0.99103(18) 0.1242(2) 0.51767(13) 0.0459(6) Uani 1 1 d . . .
S1 S 0.8847(4) -0.2500 0.3690(3) 0.0116(8) Uani 1 2 d S . .
S2 S 0.5145(3) -0.0838(3) 0.3556(2) 0.0136(6) Uani 1 1 d . . .
S3 S 1.1370(3) 0.0562(3) 0.3943(2) 0.0149(6) Uani 1 1 d . . .
S4 S 0.7528(4) 0.2500 0.4591(3) 0.0141(9) Uani 1 2 d S . .
O1 O 0.9305(12) 0.2500 0.2239(7) 0.015(3) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 2.652(6) . ?
Ba1 S4 3.134(3) . ?
Ba1 S3 3.154(3) . ?
Ba1 S2 3.186(3) 6_656 ?
Ba1 S2 3.190(3) . ?
Ba1 S3 3.211(3) 6_556 ?
Ba1 S1 3.4211(14) . ?
Ba1 Cu2 3.4681(19) . ?
Ba1 Cu2 3.566(2) 5_756 ?
Ba1 Cu1 3.6156(17) . ?
Ba1 Sb1 3.9218(9) . ?
Ba1 Ba2 4.3175(11) . ?
Ba2 O1 2.595(10) . ?
Ba2 S3 3.217(3) 6_556 ?
Ba2 S3 3.217(3) 4_455 ?
Ba2 S2 3.267(3) 2_654 ?
Ba2 S2 3.267(3) 8_765 ?
Ba2 S4 3.325(4) 6_656 ?
Ba2 S1 3.419(4) 2_654 ?
Ba2 Cu1 3.7283(17) 3_755 ?
Ba2 Cu1 3.7283(17) 5_755 ?
Ba2 Cu2 3.9129(19) 6_556 ?
Ba2 Cu2 3.9129(19) 4_455 ?
Ba2 Ba1 4.3175(11) 7_565 ?
Sb1 S1 2.462(4) 6_556 ?
Sb1 S2 2.470(3) . ?
Sb1 S2 2.470(3) 7 ?
Sb1 Ba1 3.9218(9) 7 ?
Cu1 S4 2.260(3) 2_654 ?
Cu1 S3 2.274(3) 6_556 ?
Cu1 S2 2.311(3) 6_656 ?
Cu1 Cu2 2.628(2) 2_654 ?
Cu1 Cu1 3.050(3) 7 ?
Cu1 Ba2 3.7283(17) 5_755 ?
Cu2 S3 2.292(3) . ?
Cu2 S1 2.371(4) 5_756 ?
Cu2 S3 2.586(4) 5_756 ?
Cu2 Cu1 2.628(2) 2_655 ?
Cu2 S4 2.681(4) . ?
Cu2 Cu2 2.729(4) 7_565 ?
Cu2 Cu2 2.745(4) 5_756 ?
Cu2 Ba1 3.566(2) 5_756 ?
Cu2 Ba2 3.9129(19) 6_656 ?
S1 Cu2 2.371(4) 5_756 ?
S1 Cu2 2.371(4) 3_746 ?
S1 Sb1 2.462(4) 6_656 ?
S1 Ba2 3.419(4) 2_655 ?
S1 Ba1 3.4212(14) 7 ?
S2 Cu1 2.311(3) 6_556 ?
S2 Ba1 3.186(3) 6_556 ?
S2 Ba2 3.267(3) 2_655 ?
S3 Cu1 2.274(3) 6_656 ?
S3 Cu2 2.586(4) 5_756 ?
S3 Ba1 3.211(3) 6_656 ?
S3 Ba2 3.217(3) 6_656 ?
S4 Cu1 2.260(3) 8_766 ?
S4 Cu1 2.260(3) 2_655 ?
S4 Cu2 2.681(4) 7_565 ?
S4 Ba1 3.134(3) 7_565 ?
S4 Ba2 3.325(4) 6_556 ?
O1 Ba1 2.652(6) 7_565 ?

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
O1 Ba1 S4 77.8(2) . . ?
O1 Ba1 S3 78.2(2) . . ?
S4 Ba1 S3 83.00(9) . . ?
O1 Ba1 S2 82.32(19) . 6_656 ?
S4 Ba1 S2 154.43(8) . 6_656 ?
S3 Ba1 S2 77.28(7) . 6_656 ?
O1 Ba1 S2 142.9(2) . . ?
S4 Ba1 S2 89.63(8) . . ?
S3 Ba1 S2 135.29(8) . . ?
S2 Ba1 S2 115.85(9) 6_656 . ?
O1 Ba1 S3 79.4(2) . 6_556 ?
S4 Ba1 S3 118.68(9) . 6_556 ?
S3 Ba1 S3 144.32(7) . 6_556 ?
S2 Ba1 S3 72.47(7) 6_656 6_556 ?
S2 Ba1 S3 76.41(7) . 6_556 ?
O1 Ba1 S1 145.5(2) . . ?
S4 Ba1 S1 120.59(9) . . ?
S3 Ba1 S1 75.88(8) . . ?
S2 Ba1 S1 70.10(8) 6_656 . ?
S2 Ba1 S1 70.35(8) . . ?
S3 Ba1 S1 110.05(8) 6_556 . ?
O1 Ba1 Cu2 89.6(2) . . ?
S4 Ba1 Cu2 47.58(8) . . ?
S3 Ba1 Cu2 40.15(6) . . ?
S2 Ba1 Cu2 117.00(6) 6_656 . ?
S2 Ba1 Cu2 107.48(6) . . ?
S3 Ba1 Cu2 164.60(7) 6_556 . ?
S1 Ba1 Cu2 85.10(8) . . ?
O1 Ba1 Cu2 122.7(2) . 5_756 ?
S4 Ba1 Cu2 88.56(7) . 5_756 ?
S3 Ba1 Cu2 44.74(6) . 5_756 ?
S2 Ba1 Cu2 88.77(6) 6_656 5_756 ?
S2 Ba1 Cu2 91.25(6) . 5_756 ?
S3 Ba1 Cu2 149.45(6) 6_556 5_756 ?
S1 Ba1 Cu2 39.61(7) . 5_756 ?
Cu2 Ba1 Cu2 45.91(7) . 5_756 ?
O1 Ba1 Cu1 93.3(2) . . ?
S4 Ba1 Cu1 157.01(8) . . ?
S3 Ba1 Cu1 116.24(6) . . ?
S2 Ba1 Cu1 39.08(6) 6_656 . ?
S2 Ba1 Cu1 84.87(6) . . ?
S3 Ba1 Cu1 38.34(6) 6_556 . ?
S1 Ba1 Cu1 78.40(7) . . ?
Cu2 Ba1 Cu1 154.78(4) . . ?
Cu2 Ba1 Cu1 113.81(4) 5_756 . ?
O1 Ba1 Sb1 142.6(2) . . ?
S4 Ba1 Sb1 128.32(7) . . ?
S3 Ba1 Sb1 125.69(6) . . ?
S2 Ba1 Sb1 76.97(5) 6_656 . ?
S2 Ba1 Sb1 38.96(5) . . ?
S3 Ba1 Sb1 64.86(5) 6_556 . ?
S1 Ba1 Sb1 50.51(6) . . ?
Cu2 Ba1 Sb1 127.54(4) . . ?
Cu2 Ba1 Sb1 87.88(4) 5_756 . ?
Cu1 Ba1 Sb1 51.77(3) . . ?
O1 Ba1 Ba2 34.2(2) . . ?
S4 Ba1 Ba2 105.27(6) . . ?
S3 Ba1 Ba2 101.45(6) . . ?
S2 Ba1 Ba2 63.69(5) 6_656 . ?
S2 Ba1 Ba2 122.95(6) . . ?
S3 Ba1 Ba2 47.86(5) 6_556 . ?
S1 Ba1 Ba2 132.94(7) . . ?
Cu2 Ba1 Ba2 123.30(4) . . ?
Cu2 Ba1 Ba2 142.38(3) 5_756 . ?
Cu1 Ba1 Ba2 60.46(3) . . ?
Sb1 Ba1 Ba2 108.43(2) . . ?
O1 Ba2 S3 80.07(19) . 6_556 ?
O1 Ba2 S3 80.07(19) . 4_455 ?
S3 Ba2 S3 81.64(10) 6_556 4_455 ?
O1 Ba2 S2 137.25(15) . 2_654 ?
S3 Ba2 S2 93.27(7) 6_556 2_654 ?
S3 Ba2 S2 141.13(8) 4_455 2_654 ?
O1 Ba2 S2 137.25(15) . 8_765 ?
S3 Ba2 S2 141.13(8) 6_556 8_765 ?
S3 Ba2 S2 93.27(7) 4_455 8_765 ?
S2 Ba2 S2 66.99(10) 2_654 8_765 ?
O1 Ba2 S4 80.8(3) . 6_656 ?
S3 Ba2 S4 134.43(6) 6_556 6_656 ?
S3 Ba2 S4 134.43(6) 4_455 6_656 ?
S2 Ba2 S4 74.15(8) 2_654 6_656 ?
S2 Ba2 S4 74.15(8) 8_765 6_656 ?
O1 Ba2 S1 143.1(3) . 2_654 ?
S3 Ba2 S1 72.28(7) 6_556 2_654 ?
S3 Ba2 S1 72.28(7) 4_455 2_654 ?
S2 Ba2 S1 69.50(7) 2_654 2_654 ?
S2 Ba2 S1 69.50(7) 8_765 2_654 ?
S4 Ba2 S1 136.05(10) 6_656 2_654 ?
O1 Ba2 Cu1 107.8(2) . 3_755 ?
S3 Ba2 Cu1 162.50(6) 6_556 3_755 ?
S3 Ba2 Cu1 114.77(6) 4_455 3_755 ?
S2 Ba2 Cu1 70.24(6) 2_654 3_755 ?
S2 Ba2 Cu1 37.86(5) 8_765 3_755 ?
S4 Ba2 Cu1 36.83(6) 6_656 3_755 ?
S1 Ba2 Cu1 105.79(7) 2_654 3_755 ?
O1 Ba2 Cu1 107.8(2) . 5_755 ?
S3 Ba2 Cu1 114.77(6) 6_556 5_755 ?
S3 Ba2 Cu1 162.50(6) 4_455 5_755 ?
S2 Ba2 Cu1 37.86(5) 2_654 5_755 ?
S2 Ba2 Cu1 70.24(6) 8_765 5_755 ?
S4 Ba2 Cu1 36.83(6) 6_656 5_755 ?
S1 Ba2 Cu1 105.79(7) 2_654 5_755 ?
Cu1 Ba2 Cu1 48.29(5) 3_755 5_755 ?
O1 Ba2 Cu2 110.2(2) . 6_556 ?
S3 Ba2 Cu2 35.85(6) 6_556 6_556 ?
S3 Ba2 Cu2 69.23(6) 4_455 6_556 ?
S2 Ba2 Cu2 84.17(6) 2_654 6_556 ?
S2 Ba2 Cu2 106.46(6) 8_765 6_556 ?
S4 Ba2 Cu2 156.24(5) 6_656 6_556 ?
S1 Ba2 Cu2 36.97(6) 2_654 6_556 ?
Cu1 Ba2 Cu2 141.89(5) 3_755 6_556 ?
Cu1 Ba2 Cu2 120.10(5) 5_755 6_556 ?
O1 Ba2 Cu2 110.2(2) . 4_455 ?
S3 Ba2 Cu2 69.23(6) 6_556 4_455 ?
S3 Ba2 Cu2 35.85(6) 4_455 4_455 ?
S2 Ba2 Cu2 106.46(6) 2_654 4_455 ?
S2 Ba2 Cu2 84.17(6) 8_765 4_455 ?
S4 Ba2 Cu2 156.24(5) 6_656 4_455 ?
S1 Ba2 Cu2 36.97(6) 2_654 4_455 ?
Cu1 Ba2 Cu2 120.10(5) 3_755 4_455 ?
Cu1 Ba2 Cu2 141.89(5) 5_755 4_455 ?
Cu2 Ba2 Cu2 40.82(7) 6_556 4_455 ?
O1 Ba2 Ba1 35.06(12) . 7_565 ?
S3 Ba2 Ba1 89.34(6) 6_556 7_565 ?
S3 Ba2 Ba1 47.74(5) 4_455 7_565 ?
S2 Ba2 Ba1 171.07(6) 2_654 7_565 ?
S2 Ba2 Ba1 115.46(5) 8_765 7_565 ?
S4 Ba2 Ba1 97.96(7) 6_656 7_565 ?
S1 Ba2 Ba1 119.42(6) 2_654 7_565 ?
Cu1 Ba2 Ba1 106.09(3) 3_755 7_565 ?
Cu1 Ba2 Ba1 133.70(4) 5_755 7_565 ?
Cu2 Ba2 Ba1 102.79(4) 6_556 7_565 ?
Cu2 Ba2 Ba1 82.45(3) 4_455 7_565 ?
S1 Sb1 S2 100.76(9) 6_556 . ?
S1 Sb1 S2 100.76(9) 6_556 7 ?
S2 Sb1 S2 93.74(14) . 7 ?
S1 Sb1 Ba1 122.20(3) 6_556 . ?
S2 Sb1 Ba1 54.29(7) . . ?
S2 Sb1 Ba1 128.53(8) 7 . ?
S1 Sb1 Ba1 122.20(3) 6_556 7 ?
S2 Sb1 Ba1 128.53(8) . 7 ?
S2 Sb1 Ba1 54.29(6) 7 7 ?
Ba1 Sb1 Ba1 111.50(3) . 7 ?
S4 Cu1 S3 125.23(13) 2_654 6_556 ?
S4 Cu1 S2 120.77(13) 2_654 6_656 ?
S3 Cu1 S2 111.12(12) 6_556 6_656 ?
S4 Cu1 Cu2 66.02(11) 2_654 2_654 ?
S3 Cu1 Cu2 63.19(9) 6_556 2_654 ?
S2 Cu1 Cu2 172.90(11) 6_656 2_654 ?
S4 Cu1 Cu1 47.58(8) 2_654 7 ?
S3 Cu1 Cu1 142.22(8) 6_556 7 ?
S2 Cu1 Cu1 96.91(8) 6_656 7 ?
Cu2 Cu1 Cu1 86.50(6) 2_654 7 ?
S4 Cu1 Ba1 165.13(10) 2_654 . ?
S3 Cu1 Ba1 61.15(8) 6_556 . ?
S2 Cu1 Ba1 60.36(8) 6_656 . ?
Cu2 Cu1 Ba1 112.54(7) 2_654 . ?
Cu1 Cu1 Ba1 118.35(3) 7 . ?
S4 Cu1 Ba2 61.83(11) 2_654 5_755 ?
S3 Cu1 Ba2 150.61(9) 6_556 5_755 ?
S2 Cu1 Ba2 60.19(8) 6_656 5_755 ?
Cu2 Cu1 Ba2 126.89(7) 2_654 5_755 ?
Cu1 Cu1 Ba2 65.86(2) 7 5_755 ?
Ba1 Cu1 Ba2 120.41(4) . 5_755 ?
S3 Cu2 S1 114.27(14) . 5_756 ?
S3 Cu2 S3 111.81(11) . 5_756 ?
S1 Cu2 S3 109.42(13) 5_756 5_756 ?
S3 Cu2 Cu1 139.59(11) . 2_655 ?
S1 Cu2 Cu1 106.13(12) 5_756 2_655 ?
S3 Cu2 Cu1 51.71(8) 5_756 2_655 ?
S3 Cu2 S4 113.58(14) . . ?
S1 Cu2 S4 106.98(11) 5_756 . ?
S3 Cu2 S4 99.71(10) 5_756 . ?
Cu1 Cu2 S4 50.39(8) 2_655 . ?
S3 Cu2 Cu2 108.78(9) . 7_565 ?
S1 Cu2 Cu2 54.87(8) 5_756 7_565 ?
S3 Cu2 Cu2 139.21(7) 5_756 7_565 ?
Cu1 Cu2 Cu2 93.50(6) 2_655 7_565 ?
S4 Cu2 Cu2 59.40(6) . 7_565 ?
S3 Cu2 Cu2 60.98(10) . 5_756 ?
S1 Cu2 Cu2 131.03(14) 5_756 5_756 ?
S3 Cu2 Cu2 50.82(9) 5_756 5_756 ?
Cu1 Cu2 Cu2 92.99(9) 2_655 5_756 ?
S4 Cu2 Cu2 119.53(11) . 5_756 ?
Cu2 Cu2 Cu2 169.11(8) 7_565 5_756 ?
S3 Cu2 Ba1 62.52(8) . . ?
S1 Cu2 Ba1 157.39(11) 5_756 . ?
S3 Cu2 Ba1 91.57(8) 5_756 . ?
Cu1 Cu2 Ba1 79.96(6) 2_655 . ?
S4 Cu2 Ba1 59.65(8) . . ?
Cu2 Cu2 Ba1 103.65(4) 7_565 . ?
Cu2 Cu2 Ba1 68.93(7) 5_756 . ?
S3 Cu2 Ba1 94.32(10) . 5_756 ?
S1 Cu2 Ba1 66.89(7) 5_756 5_756 ?
S3 Cu2 Ba1 59.14(8) 5_756 5_756 ?
Cu1 Cu2 Ba1 102.10(7) 2_655 5_756 ?
S4 Cu2 Ba1 150.54(10) . 5_756 ?
Cu2 Cu2 Ba1 121.76(3) 7_565 5_756 ?
Cu2 Cu2 Ba1 65.16(8) 5_756 5_756 ?
Ba1 Cu2 Ba1 134.09(7) . 5_756 ?
S3 Cu2 Ba2 55.28(8) . 6_656 ?
S1 Cu2 Ba2 60.13(10) 5_756 6_656 ?
S3 Cu2 Ba2 140.53(10) 5_756 6_656 ?
Cu1 Cu2 Ba2 162.25(8) 2_655 6_656 ?
S4 Cu2 Ba2 119.74(9) . 6_656 ?
Cu2 Cu2 Ba2 69.59(3) 7_565 6_656 ?
Cu2 Cu2 Ba2 104.56(8) 5_756 6_656 ?
Ba1 Cu2 Ba2 108.55(5) . 6_656 ?
Ba1 Cu2 Ba2 83.35(4) 5_756 6_656 ?
Cu2 S1 Cu2 70.26(16) 5_756 3_746 ?
Cu2 S1 Sb1 93.99(13) 5_756 6_656 ?
Cu2 S1 Sb1 93.99(13) 3_746 6_656 ?
Cu2 S1 Ba2 82.90(12) 5_756 2_655 ?
Cu2 S1 Ba2 82.90(12) 3_746 2_655 ?
Sb1 S1 Ba2 176.18(16) 6_656 2_655 ?
Cu2 S1 Ba1 143.75(13) 5_756 7 ?
Cu2 S1 Ba1 73.50(6) 3_746 7 ?
Sb1 S1 Ba1 87.78(7) 6_656 7 ?
Ba2 S1 Ba1 93.43(7) 2_655 7 ?
Cu2 S1 Ba1 73.50(6) 5_756 . ?
Cu2 S1 Ba1 143.75(13) 3_746 . ?
Sb1 S1 Ba1 87.78(7) 6_656 . ?
Ba2 S1 Ba1 93.43(7) 2_655 . ?
Ba1 S1 Ba1 142.72(12) 7 . ?
Cu1 S2 Sb1 115.08(12) 6_556 . ?
Cu1 S2 Ba1 80.56(9) 6_556 6_556 ?
Sb1 S2 Ba1 93.14(9) . 6_556 ?
Cu1 S2 Ba1 158.07(13) 6_556 . ?
Sb1 S2 Ba1 86.74(8) . . ?
Ba1 S2 Ba1 96.87(8) 6_556 . ?
Cu1 S2 Ba2 81.96(9) 6_556 2_655 ?
Sb1 S2 Ba2 90.48(9) . 2_655 ?
Ba1 S2 Ba2 162.02(10) 6_556 2_655 ?
Ba1 S2 Ba2 100.92(8) . 2_655 ?
Cu1 S3 Cu2 117.22(14) 6_656 . ?
Cu1 S3 Cu2 65.10(9) 6_656 5_756 ?
Cu2 S3 Cu2 68.19(11) . 5_756 ?
Cu1 S3 Ba1 126.03(12) 6_656 . ?
Cu2 S3 Ba1 77.33(9) . . ?
Cu2 S3 Ba1 76.12(8) 5_756 . ?
Cu1 S3 Ba1 80.51(9) 6_656 6_656 ?
Cu2 S3 Ba1 161.42(14) . 6_656 ?
Cu2 S3 Ba1 128.20(11) 5_756 6_656 ?
Ba1 S3 Ba1 97.09(8) . 6_656 ?
Cu1 S3 Ba2 93.14(10) 6_656 6_656 ?
Cu2 S3 Ba2 88.87(10) . 6_656 ?
Cu2 S3 Ba2 132.40(12) 5_756 6_656 ?
Ba1 S3 Ba2 140.62(10) . 6_656 ?
Ba1 S3 Ba2 84.40(7) 6_656 6_656 ?
Cu1 S4 Cu1 84.85(16) 8_766 2_655 ?
Cu1 S4 Cu2 63.59(10) 8_766 7_565 ?
Cu1 S4 Cu2 104.00(16) 2_655 7_565 ?
Cu1 S4 Cu2 104.00(16) 8_766 . ?
Cu1 S4 Cu2 63.59(9) 2_655 . ?
Cu2 S4 Cu2 61.20(12) 7_565 . ?
Cu1 S4 Ba1 176.76(17) 8_766 . ?
Cu1 S4 Ba1 93.35(4) 2_655 . ?
Cu2 S4 Ba1 114.39(13) 7_565 . ?
Cu2 S4 Ba1 72.76(7) . . ?
Cu1 S4 Ba1 93.35(5) 8_766 7_565 ?
Cu1 S4 Ba1 176.76(17) 2_655 7_565 ?
Cu2 S4 Ba1 72.76(7) 7_565 7_565 ?
Cu2 S4 Ba1 114.39(13) . 7_565 ?
Ba1 S4 Ba1 88.32(11) . 7_565 ?
Cu1 S4 Ba2 81.34(11) 8_766 6_556 ?
Cu1 S4 Ba2 81.34(11) 2_655 6_556 ?
Cu2 S4 Ba2 143.50(10) 7_565 6_556 ?
Cu2 S4 Ba2 143.50(10) . 6_556 ?
Ba1 S4 Ba2 101.07(10) . 6_556 ?
Ba1 S4 Ba2 101.07(10) 7_565 6_556 ?
Ba2 O1 Ba1 110.7(3) . 7_565 ?
Ba2 O1 Ba1 110.7(3) . . ?
Ba1 O1 Ba1 110.8(4) 7_565 . ?

_diffrn_measured_fraction_theta_max 0.883
_diffrn_reflns_theta_full        28.78
_diffrn_measured_fraction_theta_full 0.883
_refine_diff_density_max         1.920
_refine_diff_density_min         -2.734
_refine_diff_density_rms         0.413
_database_code_depnum_ccdc_archive 'CCDC 957373'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_m1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba1 Cu1 S3 Sb1'
_chemical_formula_weight         418.85

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'
Sb Sb -0.5866 1.5461 '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           orthorhombic
_symmetry_space_group_name_H-M   Pbam

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

_cell_length_a                   11.6427(6)
_cell_length_b                   12.3716(5)
_cell_length_c                   8.4326(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1214.62(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1211
_exptl_crystal_size_mid          0.1112
_exptl_crystal_size_min          0.1121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    15.179
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            2764
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         28.78
_reflns_number_total             1695
_reflns_number_gt                1078
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1478
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.82765(6) 1.02007(6) 1.0000 0.01261(19) Uani 1 2 d S . .
Ba2 Ba 0.49543(7) 0.83288(6) 0.5000 0.01238(18) Uani 1 2 d S . .
Sb1 Sb 0.19742(7) 0.96403(7) 0.5000 0.0139(2) Uani 1 2 d S . .
Sb2 Sb 1.00292(8) 1.28406(7) 1.0000 0.0135(2) Uani 1 2 d S . .
Cu1 Cu 0.76755(10) 0.81811(9) 0.74225(14) 0.0211(3) Uani 1 1 d . . .
S1 S 1.02920(18) 1.15478(18) 1.2161(3) 0.0134(5) Uani 1 1 d . . .
S2 S 0.2375(3) 0.7677(2) 0.5000 0.0107(7) Uani 1 2 d S . .
S3 S 0.66540(19) 0.99222(18) 0.7086(2) 0.0143(5) Uani 1 1 d . . .
S4 S 0.7074(3) 0.7694(3) 1.0000 0.0145(7) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 S4 3.111(3) 3_657 ?
Ba1 S3 3.119(2) . ?
Ba1 S3 3.119(2) 6_557 ?
Ba1 S1 3.283(2) 5_777 ?
Ba1 S1 3.283(2) 2_775 ?
Ba1 Cu1 3.3848(13) . ?
Ba1 Cu1 3.3848(13) 6_557 ?
Ba1 S4 3.403(3) . ?
Ba1 S1 3.406(2) . ?
Ba1 S1 3.406(2) 6_557 ?
Ba1 Sb2 3.8511(11) . ?
Ba1 Ba1 4.0439(15) 5_777 ?
Ba2 S2 3.080(3) 7_675 ?
Ba2 S2 3.110(3) . ?
Ba2 S1 3.267(2) 8_754 ?
Ba2 S1 3.267(2) 3_647 ?
Ba2 S3 3.301(2) . ?
Ba2 S3 3.301(2) 6_556 ?
Ba2 S3 3.359(2) 2_675 ?
Ba2 S3 3.359(2) 5_676 ?
Ba2 Cu1 3.7741(14) . ?
Ba2 Cu1 3.7741(14) 6_556 ?
Ba2 Sb1 3.8303(11) . ?
Ba2 Cu1 3.8343(13) 4_466 ?
Sb1 S3 2.437(2) 2_675 ?
Sb1 S3 2.437(2) 5_676 ?
Sb1 S2 2.474(3) . ?
Sb2 S1 2.444(2) 6_557 ?
Sb2 S1 2.444(2) . ?
Sb2 S4 2.455(3) 3_657 ?
Cu1 S2 2.3284(19) 7_675 ?
Cu1 S4 2.3618(18) . ?
Cu1 S1 2.416(2) 5_777 ?
Cu1 S3 2.477(2) . ?
Cu1 Ba2 3.8343(13) 7_675 ?
S1 Cu1 2.416(2) 5_777 ?
S1 Ba2 3.267(2) 3_657 ?
S1 Ba1 3.283(2) 5_777 ?
S2 Cu1 2.3284(19) 4_466 ?
S2 Cu1 2.3284(19) 7_575 ?
S2 Ba2 3.080(3) 7_575 ?
S3 Sb1 2.437(2) 5_676 ?
S3 Ba2 3.359(2) 5_676 ?
S4 Cu1 2.3618(18) 6_557 ?
S4 Sb2 2.455(3) 3_647 ?
S4 Ba1 3.111(3) 3_647 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Ba1 S3 91.72(6) 3_657 . ?
S4 Ba1 S3 91.72(6) 3_657 6_557 ?
S3 Ba1 S3 103.99(8) . 6_557 ?
S4 Ba1 S1 136.04(5) 3_657 5_777 ?
S3 Ba1 S1 78.31(6) . 5_777 ?
S3 Ba1 S1 132.23(6) 6_557 5_777 ?
S4 Ba1 S1 136.04(5) 3_657 2_775 ?
S3 Ba1 S1 132.23(6) . 2_775 ?
S3 Ba1 S1 78.31(6) 6_557 2_775 ?
S1 Ba1 S1 67.42(8) 5_777 2_775 ?
S4 Ba1 Cu1 134.80(4) 3_657 . ?
S3 Ba1 Cu1 44.54(5) . . ?
S3 Ba1 Cu1 107.41(5) 6_557 . ?
S1 Ba1 Cu1 42.45(4) 5_777 . ?
S1 Ba1 Cu1 88.56(5) 2_775 . ?
S4 Ba1 Cu1 134.80(4) 3_657 6_557 ?
S3 Ba1 Cu1 107.41(5) . 6_557 ?
S3 Ba1 Cu1 44.54(5) 6_557 6_557 ?
S1 Ba1 Cu1 88.56(5) 5_777 6_557 ?
S1 Ba1 Cu1 42.45(4) 2_775 6_557 ?
Cu1 Ba1 Cu1 79.90(4) . 6_557 ?
S4 Ba1 S4 148.17(3) 3_657 . ?
S3 Ba1 S4 69.52(5) . . ?
S3 Ba1 S4 69.52(5) 6_557 . ?
S1 Ba1 S4 66.94(6) 5_777 . ?
S1 Ba1 S4 66.94(6) 2_775 . ?
Cu1 Ba1 S4 40.72(2) . . ?
Cu1 Ba1 S4 40.72(2) 6_557 . ?
S4 Ba1 S1 66.75(6) 3_657 . ?
S3 Ba1 S1 153.22(6) . . ?
S3 Ba1 S1 92.86(6) 6_557 . ?
S1 Ba1 S1 105.63(5) 5_777 . ?
S1 Ba1 S1 71.08(7) 2_775 . ?
Cu1 Ba1 S1 147.89(5) . . ?
Cu1 Ba1 S1 99.21(4) 6_557 . ?
S4 Ba1 S1 136.83(5) . . ?
S4 Ba1 S1 66.75(6) 3_657 6_557 ?
S3 Ba1 S1 92.86(6) . 6_557 ?
S3 Ba1 S1 153.22(6) 6_557 6_557 ?
S1 Ba1 S1 71.08(7) 5_777 6_557 ?
S1 Ba1 S1 105.63(5) 2_775 6_557 ?
Cu1 Ba1 S1 99.21(4) . 6_557 ?
Cu1 Ba1 S1 147.89(5) 6_557 6_557 ?
S4 Ba1 S1 136.83(5) . 6_557 ?
S1 Ba1 S1 64.67(8) . 6_557 ?
S4 Ba1 Sb2 39.53(6) 3_657 . ?
S3 Ba1 Sb2 114.50(5) . . ?
S3 Ba1 Sb2 114.50(5) 6_557 . ?
S1 Ba1 Sb2 106.85(4) 5_777 . ?
S1 Ba1 Sb2 106.85(4) 2_775 . ?
Cu1 Ba1 Sb2 137.36(2) . . ?
Cu1 Ba1 Sb2 137.36(2) 6_557 . ?
S4 Ba1 Sb2 172.30(6) . . ?
S1 Ba1 Sb2 38.75(4) . . ?
S1 Ba1 Sb2 38.75(4) 6_557 . ?
S4 Ba1 Ba1 104.59(7) 3_657 5_777 ?
S3 Ba1 Ba1 125.98(4) . 5_777 ?
S3 Ba1 Ba1 125.98(4) 6_557 5_777 ?
S1 Ba1 Ba1 54.21(4) 5_777 5_777 ?
S1 Ba1 Ba1 54.21(4) 2_775 5_777 ?
Cu1 Ba1 Ba1 96.58(3) . 5_777 ?
Cu1 Ba1 Ba1 96.58(3) 6_557 5_777 ?
S4 Ba1 Ba1 107.24(6) . 5_777 ?
S1 Ba1 Ba1 51.42(4) . 5_777 ?
S1 Ba1 Ba1 51.42(4) 6_557 5_777 ?
Sb2 Ba1 Ba1 65.06(2) . 5_777 ?
S2 Ba2 S2 141.14(3) 7_675 . ?
S2 Ba2 S1 78.93(6) 7_675 8_754 ?
S2 Ba2 S1 74.94(5) . 8_754 ?
S2 Ba2 S1 78.93(6) 7_675 3_647 ?
S2 Ba2 S1 74.94(5) . 3_647 ?
S1 Ba2 S1 94.27(8) 8_754 3_647 ?
S2 Ba2 S3 72.10(6) 7_675 . ?
S2 Ba2 S3 137.22(5) . . ?
S1 Ba2 S3 147.78(6) 8_754 . ?
S1 Ba2 S3 93.72(5) 3_647 . ?
S2 Ba2 S3 72.10(6) 7_675 6_556 ?
S2 Ba2 S3 137.22(5) . 6_556 ?
S1 Ba2 S3 93.72(5) 8_754 6_556 ?
S1 Ba2 S3 147.78(6) 3_647 6_556 ?
S3 Ba2 S3 64.40(8) . 6_556 ?
S2 Ba2 S3 140.37(5) 7_675 2_675 ?
S2 Ba2 S3 68.21(6) . 2_675 ?
S1 Ba2 S3 140.30(6) 8_754 2_675 ?
S1 Ba2 S3 90.10(5) 3_647 2_675 ?
S3 Ba2 S3 70.76(7) . 2_675 ?
S3 Ba2 S3 103.21(5) 6_556 2_675 ?
S2 Ba2 S3 140.37(5) 7_675 5_676 ?
S2 Ba2 S3 68.21(6) . 5_676 ?
S1 Ba2 S3 90.10(5) 8_754 5_676 ?
S1 Ba2 S3 140.30(6) 3_647 5_676 ?
S3 Ba2 S3 103.21(5) . 5_676 ?
S3 Ba2 S3 70.76(7) 6_556 5_676 ?
S3 Ba2 S3 63.16(7) 2_675 5_676 ?
S2 Ba2 Cu1 38.04(3) 7_675 . ?
S2 Ba2 Cu1 142.95(3) . . ?
S1 Ba2 Cu1 115.96(5) 8_754 . ?
S1 Ba2 Cu1 69.16(4) 3_647 . ?
S3 Ba2 Cu1 40.29(4) . . ?
S3 Ba2 Cu1 79.28(5) 6_556 . ?
S3 Ba2 Cu1 102.46(4) 2_675 . ?
S3 Ba2 Cu1 141.50(5) 5_676 . ?
S2 Ba2 Cu1 38.04(3) 7_675 6_556 ?
S2 Ba2 Cu1 142.95(3) . 6_556 ?
S1 Ba2 Cu1 69.16(4) 8_754 6_556 ?
S1 Ba2 Cu1 115.96(5) 3_647 6_556 ?
S3 Ba2 Cu1 79.28(5) . 6_556 ?
S3 Ba2 Cu1 40.29(4) 6_556 6_556 ?
S3 Ba2 Cu1 141.50(5) 2_675 6_556 ?
S3 Ba2 Cu1 102.46(4) 5_676 6_556 ?
Cu1 Ba2 Cu1 65.54(4) . 6_556 ?
S2 Ba2 Sb1 178.76(6) 7_675 . ?
S2 Ba2 Sb1 40.10(6) . . ?
S1 Ba2 Sb1 101.90(4) 8_754 . ?
S1 Ba2 Sb1 101.90(4) 3_647 . ?
S3 Ba2 Sb1 106.86(4) . . ?
S3 Ba2 Sb1 106.86(4) 6_556 . ?
S3 Ba2 Sb1 38.93(4) 2_675 . ?
S3 Ba2 Sb1 38.93(4) 5_676 . ?
Cu1 Ba2 Sb1 141.35(2) . . ?
Cu1 Ba2 Sb1 141.35(2) 6_556 . ?
S2 Ba2 Cu1 115.87(5) 7_675 4_466 ?
S2 Ba2 Cu1 37.38(3) . 4_466 ?
S1 Ba2 Cu1 38.75(4) 8_754 4_466 ?
S1 Ba2 Cu1 90.06(4) 3_647 4_466 ?
S3 Ba2 Cu1 171.76(5) . 4_466 ?
S3 Ba2 Cu1 114.96(4) 6_556 4_466 ?
S3 Ba2 Cu1 101.95(5) 2_675 4_466 ?
S3 Ba2 Cu1 69.46(4) 5_676 4_466 ?
Cu1 Ba2 Cu1 147.74(2) . 4_466 ?
Cu1 Ba2 Cu1 105.60(3) 6_556 4_466 ?
Sb1 Ba2 Cu1 65.14(2) . 4_466 ?
S3 Sb1 S3 92.41(11) 2_675 5_676 ?
S3 Sb1 S2 95.43(8) 2_675 . ?
S3 Sb1 S2 95.43(8) 5_676 . ?
S3 Sb1 Ba2 60.02(5) 2_675 . ?
S3 Sb1 Ba2 60.02(5) 5_676 . ?
S2 Sb1 Ba2 54.08(8) . . ?
S1 Sb2 S1 96.42(11) 6_557 . ?
S1 Sb2 S4 94.39(8) 6_557 3_657 ?
S1 Sb2 S4 94.39(8) . 3_657 ?
S1 Sb2 Ba1 60.74(5) 6_557 . ?
S1 Sb2 Ba1 60.74(5) . . ?
S4 Sb2 Ba1 53.77(8) 3_657 . ?
S2 Cu1 S4 130.28(11) 7_675 . ?
S2 Cu1 S1 109.78(10) 7_675 5_777 ?
S4 Cu1 S1 101.07(10) . 5_777 ?
S2 Cu1 S3 102.91(10) 7_675 . ?
S4 Cu1 S3 100.66(10) . . ?
S1 Cu1 S3 111.48(9) 5_777 . ?
S2 Cu1 Ba1 158.57(8) 7_675 . ?
S4 Cu1 Ba1 70.04(8) . . ?
S1 Cu1 Ba1 66.52(6) 5_777 . ?
S3 Cu1 Ba1 62.02(6) . . ?
S2 Cu1 Ba2 54.61(8) 7_675 . ?
S4 Cu1 Ba2 105.16(8) . . ?
S1 Cu1 Ba2 153.42(7) 5_777 . ?
S3 Cu1 Ba2 59.52(6) . . ?
Ba1 Cu1 Ba2 119.04(4) . . ?
S2 Cu1 Ba2 54.18(8) 7_675 7_675 ?
S4 Cu1 Ba2 124.83(9) . 7_675 ?
S1 Cu1 Ba2 57.82(6) 5_777 7_675 ?
S3 Cu1 Ba2 134.02(7) . 7_675 ?
Ba1 Cu1 Ba2 123.97(4) . 7_675 ?
Ba2 Cu1 Ba2 108.43(3) . 7_675 ?
Cu1 S1 Sb2 98.06(9) 5_777 . ?
Cu1 S1 Ba2 83.43(7) 5_777 3_657 ?
Sb2 S1 Ba2 95.39(7) . 3_657 ?
Cu1 S1 Ba1 71.03(6) 5_777 5_777 ?
Sb2 S1 Ba1 94.65(7) . 5_777 ?
Ba2 S1 Ba1 153.62(7) 3_657 5_777 ?
Cu1 S1 Ba1 145.14(9) 5_777 . ?
Sb2 S1 Ba1 80.51(6) . . ?
Ba2 S1 Ba1 131.42(7) 3_657 . ?
Ba1 S1 Ba1 74.37(5) 5_777 . ?
Cu1 S2 Cu1 122.64(14) 4_466 7_575 ?
Cu1 S2 Sb1 118.42(7) 4_466 . ?
Cu1 S2 Sb1 118.42(7) 7_575 . ?
Cu1 S2 Ba2 87.34(8) 4_466 7_575 ?
Cu1 S2 Ba2 87.34(8) 7_575 7_575 ?
Sb1 S2 Ba2 102.96(10) . 7_575 ?
Cu1 S2 Ba2 88.45(9) 4_466 . ?
Cu1 S2 Ba2 88.45(9) 7_575 . ?
Sb1 S2 Ba2 85.82(9) . . ?
Ba2 S2 Ba2 171.22(11) 7_575 . ?
Sb1 S3 Cu1 87.78(8) 5_676 . ?
Sb1 S3 Ba1 98.47(7) 5_676 . ?
Cu1 S3 Ba1 73.44(6) . . ?
Sb1 S3 Ba2 98.10(7) 5_676 . ?
Cu1 S3 Ba2 80.19(7) . . ?
Ba1 S3 Ba2 148.10(8) . . ?
Sb1 S3 Ba2 81.05(6) 5_676 5_676 ?
Cu1 S3 Ba2 152.62(9) . 5_676 ?
Ba1 S3 Ba2 132.78(7) . 5_676 ?
Ba2 S3 Ba2 76.79(5) . 5_676 ?
Cu1 S4 Cu1 133.94(15) 6_557 . ?
Cu1 S4 Sb2 106.07(9) 6_557 3_647 ?
Cu1 S4 Sb2 106.07(9) . 3_647 ?
Cu1 S4 Ba1 106.97(9) 6_557 3_647 ?
Cu1 S4 Ba1 106.97(9) . 3_647 ?
Sb2 S4 Ba1 86.70(10) 3_647 3_647 ?
Cu1 S4 Ba1 69.23(8) 6_557 . ?
Cu1 S4 Ba1 69.23(8) . . ?
Sb2 S4 Ba1 110.06(12) 3_647 . ?
Ba1 S4 Ba1 163.24(11) 3_647 . ?

_diffrn_measured_fraction_theta_max 0.872
_diffrn_reflns_theta_full        28.78
_diffrn_measured_fraction_theta_full 0.872
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.319
_database_code_depnum_ccdc_archive 'CCDC 957374'
