# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Ba5Cu8In2S12
_database_code_depnum_ccdc_archive 'CCDC 1504921'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba5 Cu8 In2 S12'
_chemical_formula_sum            'Ba5 Cu8 In2 S12'
_chemical_formula_weight         1809.38

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'
In In -0.7276 1.3100 '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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   14.584(15)
_cell_length_b                   16.369(17)
_cell_length_c                   10.509(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.14(2)
_cell_angle_gamma                90.00
_cell_volume                     2469(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3062
_cell_measurement_theta_min      2.8378
_cell_measurement_theta_max      27.5127

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.0800
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_exptl_absorpt_coefficient_mu    17.386
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7994
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       Mercury2
_diffrn_detector_area_resol_mean CCD_Profile_fitting
_diffrn_standards_number         13.6612
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7656
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2138
_reflns_number_gt                1921
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+129.0706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2138
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 0.0000 0.00079(6) 0.2500 0.0162(3) Uani 1 2 d S . .
Ba2 Ba 0.26154(6) 0.01105(5) 0.57285(7) 0.0219(2) Uani 1 1 d . . .
Ba3 Ba 0.35377(6) 0.22510(4) 0.32646(7) 0.0194(2) Uani 1 1 d . . .
Cu1 Cu 0.10730(12) 0.19129(9) 0.36553(15) 0.0231(4) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.51432(16) 0.2500 0.0287(6) Uani 1 2 d S . .
Cu3 Cu 0.16063(12) 0.36754(11) 0.14696(16) 0.0292(4) Uani 1 1 d . . .
Cu4 Cu 0.0000 0.33144(16) 0.2500 0.0404(7) Uani 1 2 d S . .
Cu5A Cu 0.0052(12) 0.4183(10) 0.4526(16) 0.014(4) Uiso 0.17 1 d P . .
Cu5B Cu 0.0088(3) 0.4338(3) 0.0104(5) 0.0250(13) Uiso 0.42 1 d P . .
Cu5C Cu 0.0201(5) 0.4067(4) 0.4657(7) 0.026(2) Uiso 0.41 1 d P . .
In1 In 0.09760(6) 0.17607(5) 0.01111(8) 0.0173(2) Uani 1 1 d . . .
S1 S 0.3225(2) 0.38890(18) 0.1520(3) 0.0164(7) Uani 1 1 d . . .
S2 S 0.4196(2) 0.18118(19) 0.0576(3) 0.0196(7) Uani 1 1 d . . .
S3 S 0.1732(2) 0.12036(19) 0.2191(3) 0.0186(7) Uani 1 1 d . . .
S4 S 0.0604(2) 0.11080(19) 0.5160(3) 0.0186(7) Uani 1 1 d . . .
S5 S 0.1402(3) 0.3245(2) 0.3634(3) 0.0285(8) Uani 1 1 d . . .
S6 S 0.3883(2) 0.01870(19) 0.3580(3) 0.0200(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 S1 3.191(4) 3_445 ?
Ba1 S1 3.191(4) 4_545 ?
Ba1 S3 3.257(4) . ?
Ba1 S3 3.257(4) 2 ?
Ba2 S3 3.057(4) 6_556 ?
Ba2 S5 3.068(4) 7_556 ?
Ba2 S6 3.162(4) . ?
Ba2 S1 3.172(4) 4_545 ?
Ba2 S6 3.268(4) 6_556 ?
Ba2 S4 3.318(4) . ?
Ba2 Cu5C 3.546(7) 7_556 ?
Ba2 Cu3 3.568(3) 7_556 ?
Ba2 Cu3 3.615(3) 4_545 ?
Ba2 Cu5A 3.647(16) 7_556 ?
Ba2 Cu2 3.668(3) 7_556 ?
Ba2 Cu5B 3.823(6) 4_545 ?
Ba3 S3 3.178(4) . ?
Ba3 S2 3.221(4) . ?
Ba3 S1 3.235(4) . ?
Ba3 S4 3.285(4) 7_556 ?
Cu1 S5 2.233(4) . ?
Cu1 S4 2.255(4) . ?
Cu1 S3 2.272(4) . ?
Cu1 Cu4 2.918(3) . ?
Cu1 Ba3 3.468(4) 7_556 ?
Cu2 S6 2.144(4) 4 ?
Cu2 S6 2.144(4) 3_455 ?
Cu2 Cu5A 2.636(15) 2 ?
Cu2 Cu5A 2.636(15) . ?
Cu2 Cu5C 2.845(7) 2 ?
Cu2 Cu5C 2.845(7) . ?
Cu2 Cu5B 2.846(6) 6_566 ?
Cu2 Cu5B 2.846(6) 5_565 ?
Cu2 Cu5B 2.865(6) . ?
Cu2 Cu5B 2.865(6) 2 ?
Cu2 Cu4 2.994(5) . ?
Cu2 Ba2 3.668(3) 8_455 ?
Cu3 S1 2.377(4) . ?
Cu3 S2 2.396(4) 7 ?
Cu3 S5 2.449(4) . ?
Cu3 S6 2.573(4) 4 ?
Cu3 Cu5A 2.596(15) 2 ?
Cu3 Cu5B 2.650(5) . ?
Cu3 Cu5C 2.768(7) 2 ?
Cu3 Cu4 2.811(3) . ?
Cu3 Ba2 3.568(3) 7_556 ?
Cu3 Ba2 3.615(3) 4 ?
Cu4 S5 2.180(4) . ?
Cu4 S5 2.180(4) 2 ?
Cu4 Cu5A 2.550(18) . ?
Cu4 Cu5A 2.550(18) 2 ?
Cu4 Cu5C 2.551(8) . ?
Cu4 Cu5C 2.551(8) 2 ?
Cu4 Cu3 2.811(3) 2 ?
Cu4 Cu1 2.918(3) 2 ?
Cu4 Cu5B 3.046(6) 2 ?
Cu5A Cu5B 0.534(18) 2 ?
Cu5A S2 2.432(15) 8_456 ?
Cu5A S6 2.449(18) 3_455 ?
Cu5A Cu5B 2.494(18) 6_566 ?
Cu5A S6 2.520(16) 7_556 ?
Cu5A Cu3 2.596(15) 2 ?
Cu5A S5 2.79(2) . ?
Cu5A Cu5A 2.87(4) 5_566 ?
Cu5A Cu5C 3.032(16) 5_566 ?
Cu5A Ba2 3.647(16) 7_556 ?
Cu5B Cu5A 0.534(18) 2 ?
Cu5B Cu5C 0.689(8) 2 ?
Cu5B Cu5B 2.188(10) 5_565 ?
Cu5B S6 2.294(6) 8_455 ?
Cu5B S6 2.317(6) 4 ?
Cu5B S2 2.326(6) 7 ?
Cu5B Cu5A 2.494(18) 6_565 ?
Cu5B Cu5C 2.663(9) 6_565 ?
Cu5B Cu2 2.846(6) 5_565 ?
Cu5C Cu5B 0.689(8) 2 ?
Cu5C S2 2.377(8) 8_456 ?
Cu5C S6 2.416(8) 7_556 ?
Cu5C S5 2.587(8) . ?
Cu5C Cu5B 2.663(9) 6_566 ?
Cu5C S6 2.752(8) 3_455 ?
Cu5C Cu3 2.768(7) 2 ?
Cu5C Cu5A 3.032(16) 5_566 ?
Cu5C Ba3 3.375(7) 7_556 ?
Cu5C Ba2 3.546(7) 7_556 ?
In1 S3 2.444(4) . ?
In1 S2 2.445(4) 7 ?
In1 S1 2.476(4) 7 ?
In1 S4 2.510(4) 2 ?
S1 In1 2.476(4) 7 ?
S1 Ba2 3.172(4) 4 ?
S1 Ba1 3.191(4) 3 ?
S2 Cu5B 2.326(6) 7 ?
S2 Cu5C 2.377(8) 8 ?
S2 Cu3 2.396(4) 7 ?
S2 Cu5A 2.432(15) 8 ?
S2 In1 2.445(4) 7 ?
S2 Ba3 3.393(5) 2_655 ?
S3 Ba2 3.057(4) 6 ?
S4 In1 2.510(4) 2 ?
S4 Ba3 3.285(4) 7_556 ?
S4 Ba1 3.305(4) 5_556 ?
S5 Ba2 3.068(4) 7_556 ?
S5 Ba3 3.345(5) 7_556 ?
S6 Cu2 2.144(4) 3_545 ?
S6 Cu5B 2.294(6) 8_556 ?
S6 Cu5B 2.317(6) 4_545 ?
S6 Cu5C 2.416(8) 7_556 ?
S6 Cu5A 2.449(18) 3_545 ?
S6 Cu5A 2.520(16) 7_556 ?
S6 Cu3 2.573(4) 4_545 ?
S6 Cu5C 2.752(8) 3_545 ?
S6 Ba2 3.268(4) 6 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ba1 S1 109.93(14) 3_445 4_545 ?
S1 Ba1 S3 155.83(8) 3_445 . ?
S1 Ba1 S3 77.15(11) 4_545 . ?
S1 Ba1 S3 77.15(11) 3_445 2 ?
S1 Ba1 S3 155.83(8) 4_545 2 ?
S3 Ba1 S3 106.13(14) . 2 ?
S3 Ba2 S5 136.87(10) 6_556 7_556 ?
S3 Ba2 S6 137.54(10) 6_556 . ?
S5 Ba2 S6 79.15(10) 7_556 . ?
S3 Ba2 S1 77.82(11) 6_556 4_545 ?
S5 Ba2 S1 145.09(9) 7_556 4_545 ?
S6 Ba2 S1 71.99(10) . 4_545 ?
S3 Ba2 S6 69.80(10) 6_556 6_556 ?
S5 Ba2 S6 76.32(9) 7_556 6_556 ?
S6 Ba2 S6 110.68(13) . 6_556 ?
S1 Ba2 S6 132.14(10) 4_545 6_556 ?
S3 Ba2 S4 89.97(11) 6_556 . ?
S5 Ba2 S4 88.38(12) 7_556 . ?
S6 Ba2 S4 117.47(10) . . ?
S1 Ba2 S4 87.87(9) 4_545 . ?
S6 Ba2 S4 125.29(9) 6_556 . ?
S3 Ba2 Cu5C 142.29(13) 6_556 7_556 ?
S5 Ba2 Cu5C 45.35(14) 7_556 7_556 ?
S6 Ba2 Cu5C 41.73(14) . 7_556 ?
S1 Ba2 Cu5C 113.03(14) 4_545 7_556 ?
S6 Ba2 Cu5C 77.70(14) 6_556 7_556 ?
S4 Ba2 Cu5C 125.15(14) . 7_556 ?
S3 Ba2 Cu3 94.48(10) 6_556 7_556 ?
S5 Ba2 Cu3 42.49(7) 7_556 7_556 ?
S6 Ba2 Cu3 115.22(9) . 7_556 ?
S1 Ba2 Cu3 172.22(7) 4_545 7_556 ?
S6 Ba2 Cu3 43.95(8) 6_556 7_556 ?
S4 Ba2 Cu3 90.98(8) . 7_556 ?
Cu5C Ba2 Cu3 73.81(13) 7_556 7_556 ?
S3 Ba2 Cu3 94.10(10) 6_556 4_545 ?
S5 Ba2 Cu3 121.50(9) 7_556 4_545 ?
S6 Ba2 Cu3 44.00(8) . 4_545 ?
S1 Ba2 Cu3 40.36(8) 4_545 4_545 ?
S6 Ba2 Cu3 107.37(9) 6_556 4_545 ?
S4 Ba2 Cu3 124.88(7) . 4_545 ?
Cu5C Ba2 Cu3 77.55(13) 7_556 4_545 ?
Cu3 Ba2 Cu3 143.06(7) 7_556 4_545 ?
S3 Ba2 Cu5A 137.8(3) 6_556 7_556 ?
S5 Ba2 Cu5A 48.1(3) 7_556 7_556 ?
S6 Ba2 Cu5A 42.7(3) . 7_556 ?
S1 Ba2 Cu5A 112.8(3) 4_545 7_556 ?
S6 Ba2 Cu5A 74.3(3) 6_556 7_556 ?
S4 Ba2 Cu5A 129.6(3) . 7_556 ?
Cu5C Ba2 Cu5A 4.6(3) 7_556 7_556 ?
Cu3 Ba2 Cu5A 73.7(3) 7_556 7_556 ?
Cu3 Ba2 Cu5A 76.0(3) 4_545 7_556 ?
S3 Ba2 Cu2 96.37(9) 6_556 7_556 ?
S5 Ba2 Cu2 67.90(9) 7_556 7_556 ?
S6 Ba2 Cu2 75.27(10) . 7_556 ?
S1 Ba2 Cu2 120.94(8) 4_545 7_556 ?
S6 Ba2 Cu2 35.42(6) 6_556 7_556 ?
S4 Ba2 Cu2 151.19(7) . 7_556 ?
Cu5C Ba2 Cu2 46.42(13) 7_556 7_556 ?
Cu3 Ba2 Cu2 60.58(5) 7_556 7_556 ?
Cu3 Ba2 Cu2 82.79(7) 4_545 7_556 ?
Cu5A Ba2 Cu2 42.2(3) 7_556 7_556 ?
S3 Ba2 Cu5B 110.25(11) 6_556 4_545 ?
S5 Ba2 Cu5B 86.88(12) 7_556 4_545 ?
S6 Ba2 Cu5B 37.24(10) . 4_545 ?
S1 Ba2 Cu5B 81.97(11) 4_545 4_545 ?
S6 Ba2 Cu5B 77.50(12) 6_556 4_545 ?
S4 Ba2 Cu5B 154.68(10) . 4_545 ?
Cu5C Ba2 Cu5B 42.16(15) 7_556 4_545 ?
Cu3 Ba2 Cu5B 102.05(10) 7_556 4_545 ?
Cu3 Ba2 Cu5B 41.63(8) 4_545 4_545 ?
Cu5A Ba2 Cu5B 38.9(3) 7_556 4_545 ?
Cu2 Ba2 Cu5B 44.60(10) 7_556 4_545 ?
S3 Ba3 S2 85.65(10) . . ?
S3 Ba3 S1 102.74(10) . . ?
S2 Ba3 S1 73.85(10) . . ?
S3 Ba3 S4 146.97(9) . 7_556 ?
S2 Ba3 S4 118.60(9) . 7_556 ?
S1 Ba3 S4 67.12(11) . 7_556 ?
S5 Cu1 S4 132.03(14) . . ?
S5 Cu1 S3 112.02(15) . . ?
S4 Cu1 S3 113.16(15) . . ?
S5 Cu1 Cu4 47.83(12) . . ?
S4 Cu1 Cu4 122.98(12) . . ?
S3 Cu1 Cu4 112.32(12) . . ?
S5 Cu1 Ba3 67.91(10) . 7_556 ?
S4 Cu1 Ba3 66.17(11) . 7_556 ?
S3 Cu1 Ba3 144.56(11) . 7_556 ?
Cu4 Cu1 Ba3 93.77(8) . 7_556 ?
S5 Cu1 Ba1 157.36(11) . . ?
S4 Cu1 Ba1 64.10(11) . . ?
S3 Cu1 Ba1 62.61(10) . . ?
Cu4 Cu1 Ba1 111.78(9) . . ?
Ba3 Cu1 Ba1 130.26(5) 7_556 . ?
S5 Cu1 Ba3 68.99(11) . . ?
S4 Cu1 Ba3 125.52(10) . . ?
S3 Cu1 Ba3 58.02(10) . . ?
Cu4 Cu1 Ba3 107.10(7) . . ?
Ba3 Cu1 Ba3 92.38(5) 7_556 . ?
Ba1 Cu1 Ba3 117.46(5) . . ?
S6 Cu2 S6 176.2(2) 4 3_455 ?
S6 Cu2 Cu5A 60.6(4) 4 2 ?
S6 Cu2 Cu5A 122.1(4) 3_455 2 ?
S6 Cu2 Cu5A 122.1(4) 4 . ?
S6 Cu2 Cu5A 60.6(4) 3_455 . ?
Cu5A Cu2 Cu5A 106.8(8) 2 . ?
S6 Cu2 Cu5C 65.19(17) 4 2 ?
S6 Cu2 Cu5C 117.45(18) 3_455 2 ?
Cu5A Cu2 Cu5C 4.6(5) 2 2 ?
Cu5A Cu2 Cu5C 105.0(3) . 2 ?
S6 Cu2 Cu5C 117.45(18) 4 . ?
S6 Cu2 Cu5C 65.19(18) 3_455 . ?
Cu5A Cu2 Cu5C 105.0(3) 2 . ?
Cu5A Cu2 Cu5C 4.6(5) . . ?
Cu5C Cu2 Cu5C 103.5(3) 2 . ?
S6 Cu2 Cu5B 126.10(14) 4 6_566 ?
S6 Cu2 Cu5B 52.48(14) 3_455 6_566 ?
Cu5A Cu2 Cu5B 160.8(4) 2 6_566 ?
Cu5A Cu2 Cu5B 53.9(4) . 6_566 ?
Cu5C Cu2 Cu5B 158.67(17) 2 6_566 ?
Cu5C Cu2 Cu5B 55.8(2) . 6_566 ?
S6 Cu2 Cu5B 52.48(14) 4 5_565 ?
S6 Cu2 Cu5B 126.10(14) 3_455 5_565 ?
Cu5A Cu2 Cu5B 53.9(4) 2 5_565 ?
Cu5A Cu2 Cu5B 160.8(4) . 5_565 ?
Cu5C Cu2 Cu5B 55.8(2) 2 5_565 ?
Cu5C Cu2 Cu5B 158.67(17) . 5_565 ?
Cu5B Cu2 Cu5B 145.3(2) 6_566 5_565 ?
S6 Cu2 Cu5B 52.74(14) 4 . ?
S6 Cu2 Cu5B 129.50(15) 3_455 . ?
Cu5A Cu2 Cu5B 10.1(4) 2 . ?
Cu5A Cu2 Cu5B 115.9(5) . . ?
Cu5C Cu2 Cu5B 13.86(16) 2 . ?
Cu5C Cu2 Cu5B 113.7(2) . . ?
Cu5B Cu2 Cu5B 168.76(14) 6_566 . ?
Cu5B Cu2 Cu5B 45.05(19) 5_565 . ?
S6 Cu2 Cu5B 129.50(15) 4 2 ?
S6 Cu2 Cu5B 52.74(14) 3_455 2 ?
Cu5A Cu2 Cu5B 115.9(5) 2 2 ?
Cu5A Cu2 Cu5B 10.1(4) . 2 ?
Cu5C Cu2 Cu5B 113.7(2) 2 2 ?
Cu5C Cu2 Cu5B 13.86(16) . 2 ?
Cu5B Cu2 Cu5B 45.05(19) 6_566 2 ?
Cu5B Cu2 Cu5B 168.76(14) 5_565 2 ?
Cu5B Cu2 Cu5B 125.2(2) . 2 ?
S6 Cu2 Cu4 91.91(11) 4 . ?
S6 Cu2 Cu4 91.91(11) 3_455 . ?
Cu5A Cu2 Cu4 53.4(4) 2 . ?
Cu5A Cu2 Cu4 53.4(4) . . ?
Cu5C Cu2 Cu4 51.73(15) 2 . ?
Cu5C Cu2 Cu4 51.73(15) . . ?
Cu5B Cu2 Cu4 107.35(11) 6_566 . ?
Cu5B Cu2 Cu4 107.35(11) 5_565 . ?
Cu5B Cu2 Cu4 62.62(12) . . ?
Cu5B Cu2 Cu4 62.62(12) 2 . ?
S6 Cu2 Ba2 118.43(11) 4 8_455 ?
S6 Cu2 Ba2 62.07(11) 3_455 8_455 ?
Cu5A Cu2 Ba2 68.5(4) 2 8_455 ?
Cu5A Cu2 Ba2 103.4(3) . 8_455 ?
Cu5C Cu2 Ba2 64.53(14) 2 8_455 ?
Cu5C Cu2 Ba2 106.84(14) . 8_455 ?
Cu5B Cu2 Ba2 113.56(11) 6_566 8_455 ?
Cu5B Cu2 Ba2 70.60(11) 5_565 8_455 ?
Cu5B Cu2 Ba2 71.75(11) . 8_455 ?
Cu5B Cu2 Ba2 102.07(11) 2 8_455 ?
Cu4 Cu2 Ba2 83.50(4) . 8_455 ?
S1 Cu3 S2 113.24(14) . 7 ?
S1 Cu3 S5 107.74(13) . . ?
S2 Cu3 S5 128.12(15) 7 . ?
S1 Cu3 S6 97.46(13) . 4 ?
S2 Cu3 S6 102.25(12) 7 4 ?
S5 Cu3 S6 102.53(13) . 4 ?
S1 Cu3 Cu5A 144.3(5) . 2 ?
S2 Cu3 Cu5A 58.1(4) 7 2 ?
S5 Cu3 Cu5A 102.1(4) . 2 ?
S6 Cu3 Cu5A 56.5(4) 4 2 ?
S1 Cu3 Cu5B 133.12(16) . . ?
S2 Cu3 Cu5B 54.62(14) 7 . ?
S5 Cu3 Cu5B 113.20(18) . . ?
S6 Cu3 Cu5B 52.63(13) 4 . ?
Cu5A Cu3 Cu5B 11.6(4) 2 . ?
S1 Cu3 Cu5C 147.39(19) . 2 ?
S2 Cu3 Cu5C 54.24(17) 7 2 ?
S5 Cu3 Cu5C 101.6(2) . 2 ?
S6 Cu3 Cu5C 61.90(16) 4 2 ?
Cu5A Cu3 Cu5C 5.4(4) 2 2 ?
Cu5B Cu3 Cu5C 14.40(18) . 2 ?
S1 Cu3 Cu4 156.03(11) . . ?
S2 Cu3 Cu4 88.13(12) 7 . ?
S5 Cu3 Cu4 48.37(10) . . ?
S6 Cu3 Cu4 87.88(11) 4 . ?
Cu5A Cu3 Cu4 56.1(4) 2 . ?
Cu5B Cu3 Cu4 67.73(15) . . ?
Cu5C Cu3 Cu4 54.41(17) 2 . ?
S1 Cu3 Ba2 74.31(9) . 7_556 ?
S2 Cu3 Ba2 163.74(11) 7 7_556 ?
S5 Cu3 Ba2 57.80(11) . 7_556 ?
S6 Cu3 Ba2 61.83(9) 4 7_556 ?
Cu5A Cu3 Ba2 107.0(3) 2 7_556 ?
Cu5B Cu3 Ba2 109.45(13) . 7_556 ?
Cu5C Cu3 Ba2 111.39(16) 2 7_556 ?
Cu4 Cu3 Ba2 87.98(8) . 7_556 ?
S1 Cu3 Ba2 59.76(8) . 4 ?
S2 Cu3 Ba2 78.55(12) 7 4 ?
S5 Cu3 Ba2 152.12(10) . 4 ?
S6 Cu3 Ba2 58.62(10) 4 4 ?
Cu5A Cu3 Ba2 84.8(4) 2 4 ?
Cu5B Cu3 Ba2 73.40(14) . 4 ?
Cu5C Cu3 Ba2 87.64(17) 2 4 ?
Cu4 Cu3 Ba2 139.42(7) . 4 ?
Ba2 Cu3 Ba2 94.32(9) 7_556 4 ?
S1 Cu3 Ba3 56.27(9) . . ?
S2 Cu3 Ba3 115.72(11) 7 . ?
S5 Cu3 Ba3 64.68(11) . . ?
S6 Cu3 Ba3 139.69(10) 4 . ?
Cu5A Cu3 Ba3 158.9(4) 2 . ?
Cu5B Cu3 Ba3 167.21(13) . . ?
Cu5C Cu3 Ba3 154.44(15) 2 . ?
Cu4 Cu3 Ba3 105.62(9) . . ?
Ba2 Cu3 Ba3 80.52(7) 7_556 . ?
Ba2 Cu3 Ba3 114.73(8) 4 . ?
S5 Cu4 S5 174.0(2) . 2 ?
S5 Cu4 Cu5A 71.7(4) . . ?
S5 Cu4 Cu5A 111.9(4) 2 . ?
S5 Cu4 Cu5A 111.9(4) . 2 ?
S5 Cu4 Cu5A 71.7(4) 2 2 ?
Cu5A Cu4 Cu5A 112.2(7) . 2 ?
S5 Cu4 Cu5C 65.77(18) . . ?
S5 Cu4 Cu5C 117.45(19) 2 . ?
Cu5A Cu4 Cu5C 6.8(4) . . ?
Cu5A Cu4 Cu5C 117.0(4) 2 . ?
S5 Cu4 Cu5C 117.45(19) . 2 ?
S5 Cu4 Cu5C 65.77(18) 2 2 ?
Cu5A Cu4 Cu5C 117.0(4) . 2 ?
Cu5A Cu4 Cu5C 6.8(4) 2 2 ?
Cu5C Cu4 Cu5C 122.3(3) . 2 ?
S5 Cu4 Cu3 57.11(12) . . ?
S5 Cu4 Cu3 124.41(12) 2 . ?
Cu5A Cu4 Cu3 107.5(4) . . ?
Cu5A Cu4 Cu3 57.7(4) 2 . ?
Cu5C Cu4 Cu3 105.52(17) . . ?
Cu5C Cu4 Cu3 61.93(16) 2 . ?
S5 Cu4 Cu3 124.41(12) . 2 ?
S5 Cu4 Cu3 57.11(12) 2 2 ?
Cu5A Cu4 Cu3 57.7(4) . 2 ?
Cu5A Cu4 Cu3 107.5(4) 2 2 ?
Cu5C Cu4 Cu3 61.93(16) . 2 ?
Cu5C Cu4 Cu3 105.52(17) 2 2 ?
Cu3 Cu4 Cu3 155.73(13) . 2 ?
S5 Cu4 Cu1 124.66(14) . 2 ?
S5 Cu4 Cu1 49.38(11) 2 2 ?
Cu5A Cu4 Cu1 136.1(3) . 2 ?
Cu5A Cu4 Cu1 99.0(4) 2 2 ?
Cu5C Cu4 Cu1 135.93(16) . 2 ?
Cu5C Cu4 Cu1 92.32(17) 2 2 ?
Cu3 Cu4 Cu1 115.29(8) . 2 ?
Cu3 Cu4 Cu1 84.45(8) 2 2 ?
S5 Cu4 Cu1 49.38(11) . . ?
S5 Cu4 Cu1 124.66(14) 2 . ?
Cu5A Cu4 Cu1 99.0(4) . . ?
Cu5A Cu4 Cu1 136.1(3) 2 . ?
Cu5C Cu4 Cu1 92.32(17) . . ?
Cu5C Cu4 Cu1 135.93(16) 2 . ?
Cu3 Cu4 Cu1 84.45(8) . . ?
Cu3 Cu4 Cu1 115.29(8) 2 . ?
Cu1 Cu4 Cu1 76.35(12) 2 . ?
S5 Cu4 Cu2 93.00(11) . . ?
S5 Cu4 Cu2 93.00(11) 2 . ?
Cu5A Cu4 Cu2 56.1(3) . . ?
Cu5A Cu4 Cu2 56.1(3) 2 . ?
Cu5C Cu4 Cu2 61.13(16) . . ?
Cu5C Cu4 Cu2 61.13(16) 2 . ?
Cu3 Cu4 Cu2 77.86(7) . . ?
Cu3 Cu4 Cu2 77.86(7) 2 . ?
Cu1 Cu4 Cu2 141.82(6) 2 . ?
Cu1 Cu4 Cu2 141.82(6) . . ?
S5 Cu4 Cu5B 75.44(14) . 2 ?
S5 Cu4 Cu5B 108.00(15) 2 2 ?
Cu5A Cu4 Cu5B 4.1(4) . 2 ?
Cu5A Cu4 Cu5B 112.6(3) 2 2 ?
Cu5C Cu4 Cu5B 9.86(16) . 2 ?
Cu5C Cu4 Cu5B 117.0(2) 2 2 ?
Cu3 Cu4 Cu5B 111.21(12) . 2 ?
Cu3 Cu4 Cu5B 53.62(11) 2 2 ?
Cu1 Cu4 Cu5B 132.76(10) 2 2 ?
Cu1 Cu4 Cu5B 100.72(12) . 2 ?
Cu2 Cu4 Cu5B 56.62(11) . 2 ?
Cu5B Cu5A S2 72.3(18) 2 8_456 ?
Cu5B Cu5A S6 70(2) 2 3_455 ?
S2 Cu5A S6 104.9(7) 8_456 3_455 ?
Cu5B Cu5A Cu5B 49.9(18) 2 6_566 ?
S2 Cu5A Cu5B 122.0(8) 8_456 6_566 ?
S6 Cu5A Cu5B 55.3(4) 3_455 6_566 ?
Cu5B Cu5A S6 59.3(17) 2 7_556 ?
S2 Cu5A S6 102.1(6) 8_456 7_556 ?
S6 Cu5A S6 109.5(7) 3_455 7_556 ?
Cu5B Cu5A S6 55.0(4) 6_566 7_556 ?
Cu5B Cu5A Cu4 156(2) 2 . ?
S2 Cu5A Cu4 93.6(5) 8_456 . ?
S6 Cu5A Cu4 96.8(5) 3_455 . ?
Cu5B Cu5A Cu4 137.8(6) 6_566 . ?
S6 Cu5A Cu4 144.2(8) 7_556 . ?
Cu5B Cu5A Cu3 90(2) 2 2 ?
S2 Cu5A Cu3 56.8(3) 8_456 2 ?
S6 Cu5A Cu3 61.2(4) 3_455 2 ?
Cu5B Cu5A Cu3 112.8(7) 6_566 2 ?
S6 Cu5A Cu3 148.2(8) 7_556 2 ?
Cu4 Cu5A Cu3 66.2(4) . 2 ?
Cu5B Cu5A Cu2 110(2) 2 . ?
S2 Cu5A Cu2 145.3(7) 8_456 . ?
S6 Cu5A Cu2 49.7(3) 3_455 . ?
Cu5B Cu5A Cu2 67.3(4) 6_566 . ?
S6 Cu5A Cu2 108.7(5) 7_556 . ?
Cu4 Cu5A Cu2 70.5(4) . . ?
Cu3 Cu5A Cu2 88.5(5) 2 . ?
Cu5B Cu5A S5 153(2) 2 . ?
S2 Cu5A S5 103.5(6) 8_456 . ?
S6 Cu5A S5 135.7(7) 3_455 . ?
Cu5B Cu5A S5 129.1(6) 6_566 . ?
S6 Cu5A S5 96.7(6) 7_556 . ?
Cu4 Cu5A S5 48.0(4) . . ?
Cu3 Cu5A S5 110.6(6) 2 . ?
Cu2 Cu5A S5 88.8(5) . . ?
Cu5B Cu5A Cu5A 41.7(16) 2 5_566 ?
S2 Cu5A Cu5A 113.8(10) 8_456 5_566 ?
S6 Cu5A Cu5A 55.9(6) 3_455 5_566 ?
Cu5B Cu5A Cu5A 8.2(3) 6_566 5_566 ?
S6 Cu5A Cu5A 53.6(5) 7_556 5_566 ?
Cu4 Cu5A Cu5A 144.6(9) . 5_566 ?
Cu3 Cu5A Cu5A 109.7(10) 2 5_566 ?
Cu2 Cu5A Cu5A 74.3(6) . 5_566 ?
S5 Cu5A Cu5A 135.6(9) . 5_566 ?
Cu5B Cu5A Cu5C 42.6(17) 2 5_566 ?
S2 Cu5A Cu5C 114.0(6) 8_456 5_566 ?
S6 Cu5A Cu5C 51.0(4) 3_455 5_566 ?
Cu5B Cu5A Cu5C 9.0(2) 6_566 5_566 ?
S6 Cu5A Cu5C 58.6(3) 7_556 5_566 ?
Cu4 Cu5A Cu5C 140.9(6) . 5_566 ?
Cu3 Cu5A Cu5C 105.4(6) 2 5_566 ?
Cu2 Cu5A Cu5C 71.2(4) . 5_566 ?
S5 Cu5A Cu5C 138.1(5) . 5_566 ?
Cu5A Cu5A Cu5C 5.0(4) 5_566 5_566 ?
Cu5B Cu5A Ba2 112.5(19) 2 7_556 ?
S2 Cu5A Ba2 143.7(6) 8_456 7_556 ?
S6 Cu5A Ba2 110.4(5) 3_455 7_556 ?
Cu5B Cu5A Ba2 74.4(3) 6_566 7_556 ?
S6 Cu5A Ba2 58.3(3) 7_556 7_556 ?
Cu4 Cu5A Ba2 90.4(5) . 7_556 ?
Cu3 Cu5A Ba2 152.4(6) 2 7_556 ?
Cu2 Cu5A Ba2 69.3(3) . 7_556 ?
S5 Cu5A Ba2 55.0(3) . 7_556 ?
Cu5A Cu5A Ba2 80.6(6) 5_566 7_556 ?
Cu5C Cu5A Ba2 83.3(3) 5_566 7_556 ?
Cu5A Cu5B Cu5C 24.9(19) 2 2 ?
Cu5A Cu5B Cu5B 119(2) 2 5_565 ?
Cu5C Cu5B Cu5B 127.4(8) 2 5_565 ?
Cu5A Cu5B S6 109(2) 2 8_455 ?
Cu5C Cu5B S6 91.8(7) 2 8_455 ?
Cu5B Cu5B S6 62.2(2) 5_565 8_455 ?
Cu5A Cu5B S6 98(2) 2 4 ?
Cu5C Cu5B S6 122.8(9) 2 4 ?
Cu5B Cu5B S6 61.2(3) 5_565 4 ?
S6 Cu5B S6 123.4(2) 8_455 4 ?
Cu5A Cu5B S2 95.1(18) 2 7 ?
Cu5C Cu5B S2 85.8(7) 2 7 ?
Cu5B Cu5B S2 145.3(4) 5_565 7 ?
S6 Cu5B S2 113.0(2) 8_455 7 ?
S6 Cu5B S2 112.9(2) 4 7 ?
Cu5A Cu5B Cu5A 130.1(18) 2 6_565 ?
Cu5C Cu5B Cu5A 136.6(9) 2 6_565 ?
Cu5B Cu5B Cu5A 10.8(4) 5_565 6_565 ?
S6 Cu5B Cu5A 61.3(4) 8_455 6_565 ?
S6 Cu5B Cu5A 63.1(4) 4 6_565 ?
S2 Cu5B Cu5A 134.6(5) 7 6_565 ?
Cu5A Cu5B Cu3 78.4(19) 2 . ?
Cu5C Cu5B Cu3 92.5(7) 2 . ?
Cu5B Cu5B Cu3 122.1(3) 5_565 . ?
S6 Cu5B Cu3 168.8(3) 8_455 . ?
S6 Cu5B Cu3 61.97(16) 4 . ?
S2 Cu5B Cu3 57.11(14) 7 . ?
Cu5A Cu5B Cu3 120.6(4) 6_565 . ?
Cu5A Cu5B Cu5C 130(2) 2 6_565 ?
Cu5C Cu5B Cu5C 139.2(6) 2 6_565 ?
Cu5B Cu5B Cu5C 11.9(2) 5_565 6_565 ?
S6 Cu5B Cu5C 67.0(2) 8_455 6_565 ?
S6 Cu5B Cu5C 57.6(2) 4 6_565 ?
S2 Cu5B Cu5C 134.0(3) 7 6_565 ?
Cu5A Cu5B Cu5C 5.6(4) 6_565 6_565 ?
Cu3 Cu5B Cu5C 115.1(2) . 6_565 ?
Cu5A Cu5B Cu2 152(2) 2 5_565 ?
Cu5C Cu5B Cu2 128.0(9) 2 5_565 ?
Cu5B Cu5B Cu2 67.9(3) 5_565 5_565 ?
S6 Cu5B Cu2 47.83(14) 8_455 5_565 ?
S6 Cu5B Cu2 108.1(2) 4 5_565 ?
S2 Cu5B Cu2 83.84(19) 7 5_565 ?
Cu5A Cu5B Cu2 58.7(4) 6_565 5_565 ?
Cu3 Cu5B Cu2 122.3(2) . 5_565 ?
Cu5C Cu5B Cu2 62.09(19) 6_565 5_565 ?
Cu5A Cu5B Cu2 60(2) 2 . ?
Cu5C Cu5B Cu2 81.5(8) 2 . ?
Cu5B Cu5B Cu2 67.0(3) 5_565 . ?
S6 Cu5B Cu2 108.1(2) 8_455 . ?
S6 Cu5B Cu2 47.45(13) 4 . ?
S2 Cu5B Cu2 137.2(2) 7 . ?
Cu5A Cu5B Cu2 76.4(4) 6_565 . ?
Cu3 Cu5B Cu2 82.80(16) . . ?
Cu5C Cu5B Cu2 73.61(19) 6_565 . ?
Cu2 Cu5B Cu2 134.95(19) 5_565 . ?
Cu5A Cu5B Cu4 19.8(19) 2 . ?
Cu5C Cu5B Cu4 39.3(7) 2 . ?
Cu5B Cu5B Cu4 127.3(4) 5_565 . ?
S6 Cu5B Cu4 128.7(2) 8_455 . ?
S6 Cu5B Cu4 87.3(2) 4 . ?
S2 Cu5B Cu4 83.98(18) 7 . ?
Cu5A Cu5B Cu4 137.2(4) 6_565 . ?
Cu3 Cu5B Cu4 58.65(12) . . ?
Cu5C Cu5B Cu4 134.3(2) 6_565 . ?
Cu2 Cu5B Cu4 163.2(2) 5_565 . ?
Cu2 Cu5B Cu4 60.76(15) . . ?
Cu5B Cu5C S2 77.4(7) 2 8_456 ?
Cu5B Cu5C S6 71.6(7) 2 7_556 ?
S2 Cu5C S6 107.0(3) 8_456 7_556 ?
Cu5B Cu5C Cu4 130.8(9) 2 . ?
S2 Cu5C Cu4 94.9(2) 8_456 . ?
S6 Cu5C Cu4 152.5(3) 7_556 . ?
Cu5B Cu5C S5 171.2(8) 2 . ?
S2 Cu5C S5 111.4(3) 8_456 . ?
S6 Cu5C S5 105.0(3) 7_556 . ?
Cu4 Cu5C S5 50.21(17) . . ?
Cu5B Cu5C Cu5B 40.8(6) 2 6_566 ?
S2 Cu5C Cu5B 117.4(3) 8_456 6_566 ?
S6 Cu5C Cu5B 54.01(17) 7_556 6_566 ?
Cu4 Cu5C Cu5B 129.0(3) . 6_566 ?
S5 Cu5C Cu5B 130.6(3) . 6_566 ?
Cu5B Cu5C S6 45.0(7) 2 3_455 ?
S2 Cu5C S6 97.7(3) 8_456 3_455 ?
S6 Cu5C S6 103.3(3) 7_556 3_455 ?
Cu4 Cu5C S6 89.6(2) . 3_455 ?
S5 Cu5C S6 130.6(3) . 3_455 ?
Cu5B Cu5C S6 50.11(19) 6_566 3_455 ?
Cu5B Cu5C Cu3 73.1(6) 2 2 ?
S2 Cu5C Cu3 54.87(17) 8_456 2 ?
S6 Cu5C Cu3 143.3(3) 7_556 2 ?
Cu4 Cu5C Cu3 63.66(16) . 2 ?
S5 Cu5C Cu3 111.4(3) . 2 ?
Cu5B Cu5C Cu3 102.6(3) 6_566 2 ?
S6 Cu5C Cu3 55.57(16) 3_455 2 ?
Cu5B Cu5C Cu2 84.7(8) 2 . ?
S2 Cu5C Cu2 135.6(3) 8_456 . ?
S6 Cu5C Cu2 105.3(2) 7_556 . ?
Cu4 Cu5C Cu2 67.1(2) . . ?
S5 Cu5C Cu2 88.5(2) . . ?
Cu5B Cu5C Cu2 62.12(19) 6_566 . ?
S6 Cu5C Cu2 45.01(13) 3_455 . ?
Cu3 Cu5C Cu2 81.12(19) 2 . ?
Cu5B Cu5C Cu5A 34.4(7) 2 5_566 ?
S2 Cu5C Cu5A 110.0(3) 8_456 5_566 ?
S6 Cu5C Cu5A 51.9(3) 7_556 5_566 ?
Cu4 Cu5C Cu5A 135.0(3) . 5_566 ?
S5 Cu5C Cu5A 137.2(3) . 5_566 ?
Cu5B Cu5C Cu5A 7.8(3) 6_566 5_566 ?
S6 Cu5C Cu5A 51.4(3) 3_455 5_566 ?
Cu3 Cu5C Cu5A 100.7(3) 2 5_566 ?
Cu2 Cu5C Cu5A 68.9(3) . 5_566 ?
Cu5B Cu5C Ba3 118.3(9) 2 7_556 ?
S2 Cu5C Ba3 69.84(19) 8_456 7_556 ?
S6 Cu5C Ba3 70.25(19) 7_556 7_556 ?
Cu4 Cu5C Ba3 103.3(2) . 7_556 ?
S5 Cu5C Ba3 66.73(18) . 7_556 ?
Cu5B Cu5C Ba3 123.8(2) 6_566 7_556 ?
S6 Cu5C Ba3 162.5(3) 3_455 7_556 ?
Cu3 Cu5C Ba3 119.9(2) 2 7_556 ?
Cu2 Cu5C Ba3 151.6(3) . 7_556 ?
Cu5A Cu5C Ba3 120.0(3) 5_566 7_556 ?
Cu5B Cu5C Ba2 114.5(7) 2 7_556 ?
S2 Cu5C Ba2 155.1(3) 8_456 7_556 ?
S6 Cu5C Ba2 60.61(17) 7_556 7_556 ?
Cu4 Cu5C Ba2 92.7(2) . 7_556 ?
S5 Cu5C Ba2 57.52(16) . 7_556 ?
Cu5B Cu5C Ba2 74.5(2) 6_566 7_556 ?
S6 Cu5C Ba2 106.0(2) 3_455 7_556 ?
Cu3 Cu5C Ba2 147.8(3) 2 7_556 ?
Cu2 Cu5C Ba2 69.04(15) . 7_556 ?
Cu5A Cu5C Ba2 80.2(3) 5_566 7_556 ?
Ba3 Cu5C Ba2 85.33(16) 7_556 7_556 ?
S3 In1 S2 128.83(11) . 7 ?
S3 In1 S1 105.38(13) . 7 ?
S2 In1 S1 104.02(12) 7 7 ?
S3 In1 S4 101.74(12) . 2 ?
S2 In1 S4 109.21(12) 7 2 ?
S1 In1 S4 105.86(12) 7 2 ?
Cu3 S1 In1 120.54(14) . 7 ?
Cu3 S1 Ba2 79.89(10) . 4 ?
In1 S1 Ba2 85.55(12) 7 4 ?
Cu3 S1 Ba1 146.88(13) . 3 ?
In1 S1 Ba1 90.91(11) 7 3 ?
Ba2 S1 Ba1 93.65(10) 4 3 ?
Cu3 S1 Ba3 86.05(10) . . ?
In1 S1 Ba3 89.98(11) 7 . ?
Ba2 S1 Ba3 160.41(11) 4 . ?
Ba1 S1 Ba3 105.50(10) 3 . ?
Cu5B S2 Cu5C 16.8(2) 7 8 ?
Cu5B S2 Cu3 68.27(16) 7 7 ?
Cu5C S2 Cu3 70.9(2) 8 7 ?
Cu5B S2 Cu5A 12.6(4) 7 8 ?
Cu5C S2 Cu5A 7.1(5) 8 8 ?
Cu3 S2 Cu5A 65.1(4) 7 8 ?
Cu5B S2 In1 135.3(2) 7 7 ?
Cu5C S2 In1 119.8(2) 8 7 ?
Cu3 S2 In1 92.57(13) 7 7 ?
Cu5A S2 In1 122.7(5) 8 7 ?
Cu5B S2 Ba3 132.02(18) 7 . ?
Cu5C S2 Ba3 142.3(2) 8 . ?
Cu3 S2 Ba3 133.45(15) 7 . ?
Cu5A S2 Ba3 143.5(4) 8 . ?
In1 S2 Ba3 90.85(11) 7 . ?
Cu5B S2 Ba3 79.60(16) 7 2_655 ?
Cu5C S2 Ba3 69.04(19) 8 2_655 ?
Cu3 S2 Ba3 133.13(14) 7 2_655 ?
Cu5A S2 Ba3 76.1(4) 8 2_655 ?
In1 S2 Ba3 86.91(10) 7 2_655 ?
Ba3 S2 Ba3 93.41(10) . 2_655 ?
Cu1 S3 In1 103.70(15) . . ?
Cu1 S3 Ba2 165.04(14) . 6 ?
In1 S3 Ba2 88.68(12) . 6 ?
Cu1 S3 Ba3 84.65(12) . . ?
In1 S3 Ba3 109.36(12) . . ?
Ba2 S3 Ba3 99.33(12) 6 . ?
Cu1 S3 Ba1 79.12(12) . . ?
In1 S3 Ba1 94.45(11) . . ?
Ba2 S3 Ba1 91.73(11) 6 . ?
Ba3 S3 Ba1 153.83(11) . . ?
Cu1 S4 In1 93.29(13) . 2 ?
Cu1 S4 Ba3 74.93(12) . 7_556 ?
In1 S4 Ba3 88.28(11) 2 7_556 ?
Cu1 S4 Ba1 176.55(14) . 5_556 ?
In1 S4 Ba1 87.72(11) 2 5_556 ?
Ba3 S4 Ba1 101.82(11) 7_556 5_556 ?
Cu1 S4 Ba1 78.12(12) . . ?
In1 S4 Ba1 91.90(10) 2 . ?
Ba3 S4 Ba1 153.01(11) 7_556 . ?
Ba1 S4 Ba1 105.15(12) 5_556 . ?
Cu1 S4 Ba2 92.64(12) . . ?
In1 S4 Ba2 174.05(13) 2 . ?
Ba3 S4 Ba2 93.74(10) 7_556 . ?
Ba1 S4 Ba2 86.39(9) 5_556 . ?
Ba1 S4 Ba2 88.84(9) . . ?
Cu4 S5 Cu1 82.78(15) . . ?
Cu4 S5 Cu3 74.52(12) . . ?
Cu1 S5 Cu3 110.60(15) . . ?
Cu4 S5 Cu5C 64.0(2) . . ?
Cu1 S5 Cu5C 110.0(2) . . ?
Cu3 S5 Cu5C 116.0(2) . . ?
Cu4 S5 Cu5A 60.3(3) . . ?
Cu1 S5 Cu5A 111.7(3) . . ?
Cu3 S5 Cu5A 111.2(3) . . ?
Cu5C S5 Cu5A 4.9(4) . . ?
Cu4 S5 Ba2 115.49(16) . 7_556 ?
Cu1 S5 Ba2 161.32(17) . 7_556 ?
Cu3 S5 Ba2 79.71(11) . 7_556 ?
Cu5C S5 Ba2 77.13(18) . 7_556 ?
Cu5A S5 Ba2 76.9(3) . 7_556 ?
Cu4 S5 Ba3 114.00(15) . 7_556 ?
Cu1 S5 Ba3 73.88(10) . 7_556 ?
Cu3 S5 Ba3 171.16(16) . 7_556 ?
Cu5C S5 Ba3 67.98(18) . 7_556 ?
Cu5A S5 Ba3 72.9(3) . 7_556 ?
Ba2 S5 Ba3 93.95(10) 7_556 7_556 ?
Cu4 S5 Ba3 135.35(15) . . ?
Cu1 S5 Ba3 75.58(12) . . ?
Cu3 S5 Ba3 77.31(11) . . ?
Cu5C S5 Ba3 160.5(2) . . ?
Cu5A S5 Ba3 164.3(3) . . ?
Ba2 S5 Ba3 92.30(12) 7_556 . ?
Ba3 S5 Ba3 96.93(10) 7_556 . ?
Cu2 S6 Cu5B 79.7(2) 3_545 8_556 ?
Cu2 S6 Cu5B 79.81(19) 3_545 4_545 ?
Cu5B S6 Cu5B 56.6(2) 8_556 4_545 ?
Cu2 S6 Cu5C 93.1(2) 3_545 7_556 ?
Cu5B S6 Cu5C 16.6(2) 8_556 7_556 ?
Cu5B S6 Cu5C 68.4(2) 4_545 7_556 ?
Cu2 S6 Cu5A 69.7(4) 3_545 3_545 ?
Cu5B S6 Cu5A 63.3(4) 8_556 3_545 ?
Cu5B S6 Cu5A 12.5(4) 4_545 3_545 ?
Cu5C S6 Cu5A 77.1(4) 7_556 3_545 ?
Cu2 S6 Cu5A 90.7(4) 3_545 7_556 ?
Cu5B S6 Cu5A 11.5(4) 8_556 7_556 ?
Cu5B S6 Cu5A 61.9(5) 4_545 7_556 ?
Cu5C S6 Cu5A 6.6(5) 7_556 7_556 ?
Cu5A S6 Cu5A 70.5(7) 3_545 7_556 ?
Cu2 S6 Cu3 101.01(15) 3_545 4_545 ?
Cu5B S6 Cu3 121.02(18) 8_556 4_545 ?
Cu5B S6 Cu3 65.40(15) 4_545 4_545 ?
Cu5C S6 Cu3 128.0(2) 7_556 4_545 ?
Cu5A S6 Cu3 62.2(4) 3_545 4_545 ?
Cu5A S6 Cu3 122.6(4) 7_556 4_545 ?
Cu2 S6 Cu5C 69.80(19) 3_545 3_545 ?
Cu5B S6 Cu5C 62.9(2) 8_556 3_545 ?
Cu5B S6 Cu5C 12.1(2) 4_545 3_545 ?
Cu5C S6 Cu5C 76.7(3) 7_556 3_545 ?
Cu5A S6 Cu5C 0.4(5) 3_545 3_545 ?
Cu5A S6 Cu5C 70.0(4) 7_556 3_545 ?
Cu3 S6 Cu5C 62.53(17) 4_545 3_545 ?
Cu2 S6 Ba2 166.07(14) 3_545 . ?
Cu5B S6 Ba2 89.26(18) 8_556 . ?
Cu5B S6 Ba2 87.06(18) 4_545 . ?
Cu5C S6 Ba2 77.7(2) 7_556 . ?
Cu5A S6 Ba2 97.8(4) 3_545 . ?
Cu5A S6 Ba2 79.0(4) 7_556 . ?
Cu3 S6 Ba2 77.38(10) 4_545 . ?
Cu5C S6 Ba2 97.68(19) 3_545 . ?
Cu2 S6 Ba2 82.51(12) 3_545 6 ?
Cu5B S6 Ba2 158.49(19) 8_556 6 ?
Cu5B S6 Ba2 131.35(18) 4_545 6 ?
Cu5C S6 Ba2 157.7(2) 7_556 6 ?
Cu5A S6 Ba2 120.9(4) 3_545 6 ?
Cu5A S6 Ba2 162.9(4) 7_556 6 ?
Cu3 S6 Ba2 74.23(9) 4_545 6 ?
Cu5C S6 Ba2 121.28(19) 3_545 6 ?
Ba2 S6 Ba2 109.96(13) . 6 ?
Cu2 S6 Ba3 95.41(13) 3_545 . ?
Cu5B S6 Ba3 79.32(15) 8_556 . ?
Cu5B S6 Ba3 135.93(17) 4_545 . ?
Cu5C S6 Ba3 68.12(18) 7_556 . ?
Cu5A S6 Ba3 141.4(4) 3_545 . ?
Cu5A S6 Ba3 74.5(4) 7_556 . ?
Cu3 S6 Ba3 155.72(14) 4_545 . ?
Cu5C S6 Ba3 141.04(18) 3_545 . ?
Ba2 S6 Ba3 90.78(9) . . ?
Ba2 S6 Ba3 90.49(8) 6 . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.308
