# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_BaBiCoS
_database_code_depnum_ccdc_archive 'CCDC 1877665'
loop_
_audit_author_name
_audit_author_address
Ba5Bi2Co2S10
;Shanghai Institute of Ceramics?Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-08 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_chemical_name_systematic        Ba5Bi2Co2S10
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba1.25 Bi0.50 Co0.50 S2.50'
_chemical_formula_iupac          'Ba5 Bi2 Co2 S10'
_chemical_formula_weight         385.78

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.9913(5)
_cell_length_b                   12.5989(6)
_cell_length_c                   9.1253(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.664(2)
_cell_angle_gamma                90
_cell_volume                     1000.05(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6394
_cell_measurement_theta_min      2.8172
_cell_measurement_theta_max      27.4879
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.022
_exptl_crystal_density_diffrn    5.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320

_exptl_absorpt_coefficient_mu    29.837
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_T_max  0.519

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            20705
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             1841
_reflns_number_gt                1527
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0512
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         1841
_refine_ls_number_parameters     108
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0023P)²+23.2714P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.080
_refine_diff_density_min         -2.772
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00273(6)

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.6363(10) 0.25 0.4097(9) 0.0115(9) Uani d T P S 0.54(5) . .
Bi Bi01 0.598(3) 0.25 0.4141(10) 0.0233(18) Uani d T P S 0.46(5) . .
Bi Bi2 0.1284(6) 0.25 0.42826(18) 0.0212(5) Uani d T P S 0.788(15) . .
Bi Bi02 0.0792(13) 0.25 0.4225(8) 0.0212(5) Uani d T P S 0.212(15) . .
Ba Ba03 0.93311(6) 0.43389(4) 0.75556(6) 0.01288(15) Uani d . . . 1.0 . .
Ba Ba4 0.44890(6) 0.07018(4) 0.75621(6) 0.01218(15) Uani d . . . 1.0 . .
Ba Ba5 1.27928(12) 0.25 0.09706(15) 0.0444(3) Uani d T P S 1.0 . .
Co Co06 0.77967(14) 0.35816(10) 0.11630(13) 0.0140(3) Uani d . . . 1.0 . .
S S007 0.7505(3) 0.51656(17) -0.0028(3) 0.0119(5) Uani d . . . 1.0 . .
S S008 0.6845(4) 0.25 0.6946(4) 0.0129(7) Uani d T P S 1.0 . .
S S009 0.5731(4) 0.25 0.0371(4) 0.0181(7) Uani d T P S 1.0 . .
S S00A 0.1800(4) 0.25 0.7218(4) 0.0131(7) Uani d T P S 1.0 . .
S S00B 0.8365(3) 0.4019(2) 0.3787(3) 0.0223(6) Uani d . . . 1.0 . .
S S00C 0.9578(4) 0.25 0.0595(4) 0.0226(8) Uani d T P S 1.0 . .
S S0D 0.3403(3) 0.1041(2) 0.3941(3) 0.0259(6) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 S008 . 2.525(8) ?
Bi1 S00B . 2.691(7) ?
Bi1 S00B 4_565 2.691(7) ?
Bi1 Ba5 1_455 3.716(8) ?
Bi1 Ba03 4_565 4.264(6) ?
Bi1 Ba03 . 4.264(6) ?
Bi01 S008 . 2.480(9) ?
Bi01 S0D 4_565 2.93(2) ?
Bi01 S0D . 2.93(2) ?
Bi01 S00B . 2.95(2) ?
Bi01 S00B 4_565 2.95(2) ?
Bi01 Ba5 1_455 3.520(16) ?
Bi2 S00A . 2.600(4) ?
Bi2 S0D 4_565 2.721(5) ?
Bi2 S0D . 2.721(5) ?
Bi2 Ba5 1_455 3.612(3) ?
Bi2 Ba4 . 4.246(3) ?
Bi2 Ba4 4_565 4.246(3) ?
Bi02 S00A . 2.651(8) ?
Bi02 S00B 4_465 2.854(9) ?
Bi02 S00B 1_455 2.854(9) ?
Bi02 S0D 4_565 3.043(10) ?
Bi02 S0D . 3.043(10) ?
Bi02 Ba5 1_455 3.842(9) ?
Ba03 S008 . 3.169(2) ?
Ba03 S007 3_766 3.213(2) ?
Ba03 S007 1_556 3.237(2) ?
Ba03 S00A 1_655 3.277(2) ?
Ba03 S0D 2_656 3.288(3) ?
Ba03 S00B . 3.351(2) ?
Ba03 S00B 3_766 3.370(3) ?
Ba03 S00C 1_556 3.577(3) ?
Ba03 Co06 3_766 3.6567(14) ?
Ba03 Ba4 4_565 4.3555(8) ?
Ba03 Ba5 1_556 4.4560(12) ?
Ba4 S007 4_566 3.219(2) ?
Ba4 S0D . 3.229(3) ?
Ba4 S008 . 3.246(2) ?
Ba4 S00A . 3.270(2) ?
Ba4 S007 2_646 3.283(2) ?
Ba4 S00B 2_646 3.316(3) ?
Ba4 S009 1_556 3.391(3) ?
Ba4 S0D 3_656 3.408(3) ?
Ba4 Co06 2_646 3.7313(13) ?
Ba4 Ba03 4_565 4.3555(8) ?
Ba4 Ba5 1_456 4.4197(12) ?
Ba5 S00C . 2.823(3) ?
Ba5 S009 1_655 2.830(4) ?
Ba5 S007 2_745 3.057(2) ?
Ba5 S007 3_765 3.057(2) ?
Ba5 S0D 4_665 3.205(3) ?
Ba5 S0D 1_655 3.205(3) ?
Ba5 S00A 1_654 3.313(3) ?
Ba5 Bi01 1_655 3.520(16) ?
Ba5 Bi2 1_655 3.612(3) ?
Ba5 Bi1 1_655 3.716(8) ?
Ba5 Bi02 1_655 3.842(9) ?
Ba5 Ba4 1_654 4.4198(12) ?
Co06 S007 . 2.256(2) ?
Co06 S00C . 2.261(3) ?
Co06 S009 . 2.269(3) ?
Co06 S00B . 2.383(3) ?
Co06 Co06 4_565 2.725(3) ?
Co06 Ba03 3_766 3.6567(13) ?
Co06 Ba4 2_656 3.7313(13) ?
S007 Ba5 3_765 3.057(2) ?
S007 Ba03 3_766 3.213(2) ?
S007 Ba4 4_564 3.219(2) ?
S007 Ba03 1_554 3.237(2) ?
S007 Ba4 2_656 3.283(2) ?
S008 Ba03 4_565 3.169(2) ?
S008 Ba4 4_565 3.246(2) ?
S009 Co06 4_565 2.269(3) ?
S009 Ba5 1_455 2.830(4) ?
S009 Ba4 1_554 3.391(3) ?
S009 Ba4 4_564 3.391(3) ?
S00A Ba4 4_565 3.270(2) ?
S00A Ba03 4_465 3.277(2) ?
S00A Ba03 1_455 3.277(2) ?
S00A Ba5 1_456 3.313(3) ?
S00B Bi02 1_655 2.854(9) ?
S00B Ba4 2_656 3.316(3) ?
S00B Ba03 3_766 3.370(3) ?
S00C Co06 4_565 2.261(3) ?
S00C Ba03 4_564 3.577(3) ?
S00C Ba03 1_554 3.577(3) ?
S0D Ba5 1_455 3.205(3) ?
S0D Ba03 2_646 3.288(3) ?
S0D Ba4 3_656 3.408(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S008 Bi1 S00B . . 99.4(2) ?
S008 Bi1 S00B . 4_565 99.4(2) ?
S00B Bi1 S00B . 4_565 90.7(3) ?
S008 Bi1 Ba5 . 1_455 132.9(3) ?
S00B Bi1 Ba5 . 1_455 112.96(19) ?
S00B Bi1 Ba5 4_565 1_455 112.96(19) ?
S008 Bi1 Ba03 . 4_565 47.62(11) ?
S00B Bi1 Ba03 . 4_565 98.9(2) ?
S00B Bi1 Ba03 4_565 4_565 51.79(11) ?
Ba5 Bi1 Ba03 1_455 4_565 145.63(10) ?
S008 Bi1 Ba03 . . 47.62(11) ?
S00B Bi1 Ba03 . . 51.79(11) ?
S00B Bi1 Ba03 4_565 . 98.9(2) ?
Ba5 Bi1 Ba03 1_455 . 145.63(10) ?
Ba03 Bi1 Ba03 4_565 . 65.82(11) ?
S008 Bi01 S0D . 4_565 95.8(5) ?
S008 Bi01 S0D . . 95.8(5) ?
S0D Bi01 S0D 4_565 . 77.8(6) ?
S008 Bi01 S00B . . 93.8(5) ?
S0D Bi01 S00B 4_565 . 99.89(8) ?
S0D Bi01 S00B . . 170.3(4) ?
S008 Bi01 S00B . 4_565 93.8(5) ?
S0D Bi01 S00B 4_565 4_565 170.3(4) ?
S0D Bi01 S00B . 4_565 99.88(8) ?
S00B Bi01 S00B . 4_565 80.8(7) ?
S008 Bi01 Ba5 . 1_455 145.7(10) ?
S0D Bi01 Ba5 4_565 1_455 58.8(4) ?
S0D Bi01 Ba5 . 1_455 58.8(4) ?
S00B Bi01 Ba5 . 1_455 111.9(2) ?
S00B Bi01 Ba5 4_565 1_455 111.9(2) ?
S00A Bi2 S0D . 4_565 99.83(13) ?
S00A Bi2 S0D . . 99.83(13) ?
S0D Bi2 S0D 4_565 . 84.96(19) ?
S00A Bi2 Ba5 . 1_455 148.8(2) ?
S0D Bi2 Ba5 4_565 1_455 58.80(9) ?
S0D Bi2 Ba5 . 1_455 58.80(9) ?
S00A Bi2 Ba4 . . 50.33(8) ?
S0D Bi2 Ba4 4_565 . 94.09(14) ?
S0D Bi2 Ba4 . . 49.50(7) ?
Ba5 Bi2 Ba4 1_455 . 104.96(11) ?
S00A Bi2 Ba4 . 4_565 50.33(8) ?
S0D Bi2 Ba4 4_565 4_565 49.50(7) ?
S0D Bi2 Ba4 . 4_565 94.09(14) ?
Ba5 Bi2 Ba4 1_455 4_565 104.96(11) ?
Ba4 Bi2 Ba4 . 4_565 64.50(6) ?
S00A Bi02 S00B . 4_465 101.2(2) ?
S00A Bi02 S00B . 1_455 101.2(2) ?
S00B Bi02 S00B 4_465 1_455 84.2(3) ?
S00A Bi02 S0D . 4_565 91.0(3) ?
S00B Bi02 S0D 4_465 4_565 166.4(3) ?
S00B Bi02 S0D 1_455 4_565 99.33(8) ?
S00A Bi02 S0D . . 91.0(3) ?
S00B Bi02 S0D 4_465 . 99.33(8) ?
S00B Bi02 S0D 1_455 . 166.4(3) ?
S0D Bi02 S0D 4_565 . 74.3(3) ?
S00A Bi02 Ba5 . 1_455 133.8(4) ?
S00B Bi02 Ba5 4_465 1_455 112.51(17) ?
S00B Bi02 Ba5 1_455 1_455 112.51(17) ?
S0D Bi02 Ba5 4_565 1_455 53.98(16) ?
S0D Bi02 Ba5 . 1_455 53.98(16) ?
S008 Ba03 S007 . 3_766 136.47(6) ?
S008 Ba03 S007 . 1_556 84.13(7) ?
S007 Ba03 S007 3_766 1_556 88.33(6) ?
S008 Ba03 S00A . 1_655 86.05(6) ?
S007 Ba03 S00A 3_766 1_655 72.72(7) ?
S007 Ba03 S00A 1_556 1_655 139.83(7) ?
S008 Ba03 S0D . 2_656 89.09(7) ?
S007 Ba03 S0D 3_766 2_656 126.93(6) ?
S007 Ba03 S0D 1_556 2_656 67.55(6) ?
S00A Ba03 S0D 1_655 2_656 151.10(7) ?
S008 Ba03 S00B . . 75.17(7) ?
S007 Ba03 S00B 3_766 . 134.22(6) ?
S007 Ba03 S00B 1_556 . 133.90(6) ?
S00A Ba03 S00B 1_655 . 79.88(7) ?
S0D Ba03 S00B 2_656 . 71.34(6) ?
S008 Ba03 S00B . 3_766 148.89(7) ?
S007 Ba03 S00B 3_766 3_766 67.64(6) ?
S007 Ba03 S00B 1_556 3_766 120.97(6) ?
S00A Ba03 S00B 1_655 3_766 84.64(6) ?
S0D Ba03 S00B 2_656 3_766 84.97(7) ?
S00B Ba03 S00B . 3_766 74.00(7) ?
S008 Ba03 S00C . 1_556 64.23(7) ?
S007 Ba03 S00C 3_766 1_556 73.22(6) ?
S007 Ba03 S00C 1_556 1_556 67.85(6) ?
S00A Ba03 S00C 1_655 1_556 72.80(7) ?
S0D Ba03 S00C 2_656 1_556 129.62(7) ?
S00B Ba03 S00C . 1_556 131.81(6) ?
S00B Ba03 S00C 3_766 1_556 139.13(7) ?
S008 Ba03 Co06 . 3_766 171.69(6) ?
S007 Ba03 Co06 3_766 3_766 37.64(4) ?
S007 Ba03 Co06 1_556 3_766 89.46(4) ?
S00A Ba03 Co06 1_655 3_766 95.52(5) ?
S0D Ba03 Co06 2_656 3_766 93.36(5) ?
S00B Ba03 Co06 . 3_766 113.14(5) ?
S00B Ba03 Co06 3_766 3_766 39.38(5) ?
S00C Ba03 Co06 1_556 3_766 108.41(5) ?
S008 Ba03 Bi1 . . 36.05(12) ?
S007 Ba03 Bi1 3_766 . 154.45(10) ?
S007 Ba03 Bi1 1_556 . 110.40(14) ?
S00A Ba03 Bi1 1_655 . 81.85(11) ?
S0D Ba03 Bi1 2_656 . 77.59(9) ?
S00B Ba03 Bi1 . . 39.12(12) ?
S00B Ba03 Bi1 3_766 . 113.06(12) ?
S00C Ba03 Bi1 1_556 . 97.25(9) ?
Co06 Ba03 Bi1 3_766 . 152.24(11) ?
S008 Ba03 Ba4 . 4_565 47.99(5) ?
S007 Ba03 Ba4 3_766 4_565 135.15(4) ?
S007 Ba03 Ba4 1_556 4_565 47.41(4) ?
S00A Ba03 Ba4 1_655 4_565 133.87(4) ?
S0D Ba03 Ba4 2_656 4_565 50.63(5) ?
S00B Ba03 Ba4 . 4_565 90.03(5) ?
S00B Ba03 Ba4 3_766 4_565 135.59(5) ?
S00C Ba03 Ba4 1_556 4_565 81.80(5) ?
Co06 Ba03 Ba4 3_766 4_565 129.29(3) ?
Bi1 Ba03 Ba4 . 4_565 63.64(13) ?
S008 Ba03 Ba5 . 1_556 94.55(5) ?
S007 Ba03 Ba5 3_766 1_556 43.32(4) ?
S007 Ba03 Ba5 1_556 1_556 94.35(4) ?
S00A Ba03 Ba5 1_655 1_556 47.79(6) ?
S0D Ba03 Ba5 2_656 1_556 161.11(5) ?
S00B Ba03 Ba5 . 1_556 127.50(5) ?
S00B Ba03 Ba5 3_766 1_556 100.87(5) ?
S00C Ba03 Ba5 1_556 1_556 39.26(6) ?
Co06 Ba03 Ba5 3_766 1_556 80.63(2) ?
Bi1 Ba03 Ba5 . 1_556 115.50(6) ?
Ba4 Ba03 Ba5 4_565 1_556 120.96(2) ?
S007 Ba4 S0D 4_566 . 136.75(7) ?
S007 Ba4 S008 4_566 . 83.19(6) ?
S0D Ba4 S008 . . 76.81(7) ?
S007 Ba4 S00A 4_566 . 140.82(7) ?
S0D Ba4 S00A . . 77.60(7) ?
S008 Ba4 S00A . . 89.93(6) ?
S007 Ba4 S007 4_566 2_646 88.49(6) ?
S0D Ba4 S007 . 2_646 130.75(7) ?
S008 Ba4 S007 . 2_646 139.09(6) ?
S00A Ba4 S007 . 2_646 71.91(6) ?
S007 Ba4 S00B 4_566 2_646 118.39(6) ?
S0D Ba4 S00B . 2_646 72.52(6) ?
S008 Ba4 S00B . 2_646 149.26(7) ?
S00A Ba4 S00B . 2_646 85.61(6) ?
S007 Ba4 S00B 2_646 2_646 67.50(6) ?
S007 Ba4 S009 4_566 1_556 69.59(6) ?
S0D Ba4 S009 . 1_556 129.90(6) ?
S008 Ba4 S009 . 1_556 63.90(7) ?
S00A Ba4 S009 . 1_556 72.77(7) ?
S007 Ba4 S009 2_646 1_556 75.64(7) ?
S00B Ba4 S009 2_646 1_556 141.59(7) ?
S007 Ba4 S0D 4_566 3_656 66.30(6) ?
S0D Ba4 S0D . 3_656 74.24(8) ?
S008 Ba4 S0D . 3_656 85.78(6) ?
S00A Ba4 S0D . 3_656 151.76(7) ?
S007 Ba4 S0D 2_646 3_656 126.80(6) ?
S00B Ba4 S0D 2_646 3_656 84.00(6) ?
S009 Ba4 S0D 1_556 3_656 128.64(7) ?
S007 Ba4 Co06 4_566 2_646 88.81(5) ?
S0D Ba4 Co06 . 2_646 111.49(5) ?
S008 Ba4 Co06 . 2_646 171.35(6) ?
S00A Ba4 Co06 . 2_646 94.23(5) ?
S007 Ba4 Co06 2_646 2_646 36.82(4) ?
S00B Ba4 Co06 2_646 2_646 38.97(5) ?
S009 Ba4 Co06 1_556 2_646 110.16(6) ?
S0D Ba4 Co06 3_656 2_646 94.04(5) ?
S007 Ba4 Bi2 4_566 . 165.15(7) ?
S0D Ba4 Bi2 . . 39.86(6) ?
S008 Ba4 Bi2 . . 82.05(8) ?
S00A Ba4 Bi2 . . 37.74(7) ?
S007 Ba4 Bi2 2_646 . 101.65(7) ?
S00B Ba4 Bi2 2_646 . 75.89(6) ?
S009 Ba4 Bi2 1_556 . 102.19(4) ?
S0D Ba4 Bi2 3_656 . 114.06(6) ?
Co06 Ba4 Bi2 2_646 . 105.82(6) ?
S007 Ba4 Ba03 4_566 4_565 47.74(4) ?
S0D Ba4 Ba03 . 4_565 92.50(5) ?
S008 Ba4 Ba03 . 4_565 46.50(4) ?
S00A Ba4 Ba03 . 4_565 136.31(4) ?
S007 Ba4 Ba03 2_646 4_565 135.90(4) ?
S00B Ba4 Ba03 2_646 4_565 132.21(5) ?
S009 Ba4 Ba03 1_556 4_565 82.58(6) ?
S0D Ba4 Ba03 3_656 4_565 48.23(5) ?
Co06 Ba4 Ba03 2_646 4_565 128.44(2) ?
Bi2 Ba4 Ba03 . 4_565 120.37(6) ?
S007 Ba4 Ba5 4_566 1_456 94.26(4) ?
S0D Ba4 Ba5 . 1_456 125.70(5) ?
S008 Ba4 Ba5 . 1_456 96.93(5) ?
S00A Ba4 Ba5 . 1_456 48.24(6) ?
S007 Ba4 Ba5 2_646 1_456 43.74(4) ?
S00B Ba4 Ba5 2_646 1_456 102.51(5) ?
S009 Ba4 Ba5 1_556 1_456 39.82(6) ?
S0D Ba4 Ba5 3_656 1_456 160.00(5) ?
Co06 Ba4 Ba5 2_646 1_456 80.34(2) ?
Bi2 Ba4 Ba5 . 1_456 85.93(4) ?
Ba03 Ba4 Ba5 4_565 1_456 122.01(2) ?
S00C Ba5 S009 . 1_655 162.47(11) ?
S00C Ba5 S007 . 2_745 87.24(5) ?
S009 Ba5 S007 1_655 2_745 88.00(5) ?
S00C Ba5 S007 . 3_765 87.24(5) ?
S009 Ba5 S007 1_655 3_765 88.00(5) ?
S007 Ba5 S007 2_745 3_765 148.35(10) ?
S00C Ba5 S0D . 4_665 93.07(8) ?
S009 Ba5 S0D 1_655 4_665 101.26(8) ?
S007 Ba5 S0D 2_745 4_665 140.69(7) ?
S007 Ba5 S0D 3_765 4_665 70.75(6) ?
S00C Ba5 S0D . 1_655 93.07(8) ?
S009 Ba5 S0D 1_655 1_655 101.26(8) ?
S007 Ba5 S0D 2_745 1_655 70.75(6) ?
S007 Ba5 S0D 3_765 1_655 140.69(7) ?
S0D Ba5 S0D 4_665 1_655 69.97(9) ?
S00C Ba5 S00A . 1_654 82.80(10) ?
S009 Ba5 S00A 1_655 1_654 79.66(9) ?
S007 Ba5 S00A 2_745 1_654 74.20(5) ?
S007 Ba5 S00A 3_765 1_654 74.20(5) ?
S0D Ba5 S00A 4_665 1_654 144.86(5) ?
S0D Ba5 S00A 1_655 1_654 144.86(5) ?
S00C Ba5 Bi01 . 1_655 134.1(4) ?
S009 Ba5 Bi01 1_655 1_655 63.5(4) ?
S007 Ba5 Bi01 2_745 1_655 103.09(7) ?
S007 Ba5 Bi01 3_765 1_655 103.09(7) ?
S0D Ba5 Bi01 4_665 1_655 51.3(2) ?
S0D Ba5 Bi01 1_655 1_655 51.3(2) ?
S00A Ba5 Bi01 1_654 1_655 143.1(4) ?
S00C Ba5 Bi2 . 1_655 60.79(11) ?
S009 Ba5 Bi2 1_655 1_655 136.75(11) ?
S007 Ba5 Bi2 2_745 1_655 102.17(5) ?
S007 Ba5 Bi2 3_765 1_655 102.17(5) ?
S0D Ba5 Bi2 4_665 1_655 46.58(7) ?
S0D Ba5 Bi2 1_655 1_655 46.58(7) ?
S00A Ba5 Bi2 1_654 1_655 143.59(10) ?
Bi01 Ba5 Bi2 1_655 1_655 73.3(4) ?
S00C Ba5 Bi1 . 1_655 138.78(17) ?
S009 Ba5 Bi1 1_655 1_655 58.76(16) ?
S007 Ba5 Bi1 2_745 1_655 102.31(5) ?
S007 Ba5 Bi1 3_765 1_655 102.31(5) ?
S0D Ba5 Bi1 4_665 1_655 54.62(12) ?
S0D Ba5 Bi1 1_655 1_655 54.62(12) ?
S00A Ba5 Bi1 1_654 1_655 138.42(16) ?
Bi01 Ba5 Bi1 1_655 1_655 4.7(3) ?
Bi2 Ba5 Bi1 1_655 1_655 77.99(17) ?
S00C Ba5 Bi02 . 1_655 55.15(17) ?
S009 Ba5 Bi02 1_655 1_655 142.38(17) ?
S007 Ba5 Bi02 2_745 1_655 101.11(6) ?
S007 Ba5 Bi02 3_765 1_655 101.11(6) ?
S0D Ba5 Bi02 4_665 1_655 50.18(11) ?
S0D Ba5 Bi02 1_655 1_655 50.18(11) ?
S00A Ba5 Bi02 1_654 1_655 137.96(16) ?
Bi01 Ba5 Bi02 1_655 1_655 78.9(4) ?
Bi2 Ba5 Bi02 1_655 1_655 5.63(10) ?
Bi1 Ba5 Bi02 1_655 1_655 83.6(2) ?
S00C Ba5 Ba4 . 1_654 116.08(7) ?
S009 Ba5 Ba4 1_655 1_654 50.11(5) ?
S007 Ba5 Ba4 2_745 1_654 47.94(5) ?
S007 Ba5 Ba4 3_765 1_654 108.45(5) ?
S0D Ba5 Ba4 4_665 1_654 150.85(6) ?
S0D Ba5 Ba4 1_655 1_654 106.59(5) ?
S00A Ba5 Ba4 1_654 1_654 47.41(4) ?
Bi01 Ba5 Ba4 1_655 1_654 103.0(3) ?
Bi2 Ba5 Ba4 1_655 1_654 149.126(12) ?
Bi1 Ba5 Ba4 1_655 1_654 98.94(13) ?
Bi02 Ba5 Ba4 1_655 1_654 148.92(2) ?
S007 Co06 S00C . . 115.18(10) ?
S007 Co06 S009 . . 113.07(10) ?
S00C Co06 S009 . . 97.77(10) ?
S007 Co06 S00B . . 104.40(9) ?
S00C Co06 S00B . . 112.68(12) ?
S009 Co06 S00B . . 114.14(12) ?
S007 Co06 Co06 . 4_565 152.22(6) ?
S00C Co06 Co06 . 4_565 52.94(6) ?
S009 Co06 Co06 . 4_565 53.09(6) ?
S00B Co06 Co06 . 4_565 103.37(7) ?
S007 Co06 Ba03 . 3_766 60.45(6) ?
S00C Co06 Ba03 . 3_766 91.21(7) ?
S009 Co06 Ba03 . 3_766 170.73(7) ?
S00B Co06 Ba03 . 3_766 63.81(7) ?
Co06 Co06 Ba03 4_565 3_766 135.76(2) ?
S007 Co06 Ba4 . 2_656 60.71(6) ?
S00C Co06 Ba4 . 2_656 168.83(8) ?
S009 Co06 Ba4 . 2_656 93.34(7) ?
S00B Co06 Ba4 . 2_656 61.06(7) ?
Co06 Co06 Ba4 4_565 2_656 135.71(2) ?
Ba03 Co06 Ba4 3_766 2_656 77.73(3) ?
Co06 S007 Ba5 . 3_765 167.95(10) ?
Co06 S007 Ba03 . 3_766 81.91(7) ?
Ba5 S007 Ba03 3_765 3_766 90.55(6) ?
Co06 S007 Ba4 . 4_564 90.23(7) ?
Ba5 S007 Ba4 3_765 4_564 97.80(6) ?
Ba03 S007 Ba4 3_766 4_564 171.33(8) ?
Co06 S007 Ba03 . 1_554 91.51(8) ?
Ba5 S007 Ba03 3_765 1_554 98.12(7) ?
Ba03 S007 Ba03 3_766 1_554 91.67(6) ?
Ba4 S007 Ba03 4_564 1_554 84.85(5) ?
Co06 S007 Ba4 . 2_656 82.47(7) ?
Ba5 S007 Ba4 3_765 2_656 88.33(6) ?
Ba03 S007 Ba4 3_766 2_656 91.08(6) ?
Ba4 S007 Ba4 4_564 2_656 91.51(6) ?
Ba03 S007 Ba4 1_554 2_656 172.96(8) ?
Bi01 S008 Bi1 . . 8.1(4) ?
Bi01 S008 Ba03 . 4_565 101.8(4) ?
Bi1 S008 Ba03 . 4_565 96.33(16) ?
Bi01 S008 Ba03 . . 101.8(4) ?
Bi1 S008 Ba03 . . 96.33(16) ?
Ba03 S008 Ba03 4_565 . 93.94(9) ?
Bi01 S008 Ba4 . . 97.5(4) ?
Bi1 S008 Ba4 . . 103.22(17) ?
Ba03 S008 Ba4 4_565 . 85.51(2) ?
Ba03 S008 Ba4 . . 160.39(11) ?
Bi01 S008 Ba4 . 4_565 97.5(4) ?
Bi1 S008 Ba4 . 4_565 103.22(17) ?
Ba03 S008 Ba4 4_565 4_565 160.39(11) ?
Ba03 S008 Ba4 . 4_565 85.51(2) ?
Ba4 S008 Ba4 . 4_565 88.52(8) ?
Co06 S009 Co06 4_565 . 73.82(12) ?
Co06 S009 Ba5 4_565 1_455 131.84(11) ?
Co06 S009 Ba5 . 1_455 131.84(11) ?
Co06 S009 Ba4 4_565 1_554 85.75(6) ?
Co06 S009 Ba4 . 1_554 136.75(14) ?
Ba5 S009 Ba4 1_455 1_554 90.07(8) ?
Co06 S009 Ba4 4_565 4_564 136.75(14) ?
Co06 S009 Ba4 . 4_564 85.75(6) ?
Ba5 S009 Ba4 1_455 4_564 90.07(8) ?
Ba4 S009 Ba4 1_554 4_564 83.84(8) ?
Bi2 S00A Bi02 . . 9.37(15) ?
Bi2 S00A Ba4 . . 91.92(12) ?
Bi02 S00A Ba4 . . 98.65(19) ?
Bi2 S00A Ba4 . 4_565 91.92(12) ?
Bi02 S00A Ba4 . 4_565 98.65(19) ?
Ba4 S00A Ba4 . 4_565 87.71(8) ?
Bi2 S00A Ba03 . 4_465 98.54(12) ?
Bi02 S00A Ba03 . 4_465 91.94(19) ?
Ba4 S00A Ba03 . 4_465 90.180(17) ?
Ba4 S00A Ba03 4_565 4_465 169.39(11) ?
Bi2 S00A Ba03 . 1_455 98.54(11) ?
Bi02 S00A Ba03 . 1_455 91.94(19) ?
Ba4 S00A Ba03 . 1_455 169.39(11) ?
Ba4 S00A Ba03 4_565 1_455 90.180(17) ?
Ba03 S00A Ba03 4_465 1_455 89.99(8) ?
Bi2 S00A Ba5 . 1_456 174.82(17) ?
Bi02 S00A Ba5 . 1_456 175.8(3) ?
Ba4 S00A Ba5 . 1_456 84.35(7) ?
Ba4 S00A Ba5 4_565 1_456 84.35(7) ?
Ba03 S00A Ba5 4_465 1_456 85.10(7) ?
Ba03 S00A Ba5 1_455 1_456 85.10(7) ?
Co06 S00B Bi1 . . 87.84(18) ?
Co06 S00B Bi02 . 1_655 86.99(16) ?
Bi1 S00B Bi02 . 1_655 91.0(2) ?
Co06 S00B Bi01 . . 89.04(19) ?
Bi1 S00B Bi01 . . 4.9(2) ?
Bi02 S00B Bi01 1_655 . 95.8(4) ?
Co06 S00B Ba4 . 2_656 79.97(7) ?
Bi1 S00B Ba4 . 2_656 91.05(16) ?
Bi02 S00B Ba4 1_655 2_656 166.72(16) ?
Bi01 S00B Ba4 . 2_656 86.6(3) ?
Co06 S00B Ba03 . . 173.15(11) ?
Bi1 S00B Ba03 . . 89.09(17) ?
Bi02 S00B Ba03 1_655 . 86.94(15) ?
Bi01 S00B Ba03 . . 88.42(18) ?
Ba4 S00B Ba03 2_656 . 106.22(7) ?
Co06 S00B Ba03 . 3_766 76.81(7) ?
Bi1 S00B Ba03 . 3_766 164.57(18) ?
Bi02 S00B Ba03 1_655 3_766 86.78(17) ?
Bi01 S00B Ba03 . 3_766 165.49(19) ?
Ba4 S00B Ba03 2_656 3_766 87.80(6) ?
Ba03 S00B Ba03 . 3_766 106.00(7) ?
Co06 S00C Co06 . 4_565 74.12(12) ?
Co06 S00C Ba5 . . 137.32(10) ?
Co06 S00C Ba5 4_565 . 137.32(10) ?
Co06 S00C Ba03 . 4_564 131.26(14) ?
Co06 S00C Ba03 4_565 4_564 83.04(7) ?
Ba5 S00C Ba03 . 4_564 87.42(8) ?
Co06 S00C Ba03 . 1_554 83.04(7) ?
Co06 S00C Ba03 4_565 1_554 131.26(14) ?
Ba5 S00C Ba03 . 1_554 87.42(8) ?
Ba03 S00C Ba03 4_564 1_554 80.73(8) ?
Bi2 S0D Bi01 . . 97.8(3) ?
Bi2 S0D Bi02 . . 5.73(8) ?
Bi01 S0D Bi02 . . 103.4(4) ?
Bi2 S0D Ba5 . 1_455 74.62(7) ?
Bi01 S0D Ba5 . 1_455 69.89(19) ?
Bi02 S0D Ba5 . 1_455 75.84(14) ?
Bi2 S0D Ba4 . . 90.64(8) ?
Bi01 S0D Ba4 . . 89.41(18) ?
Bi02 S0D Ba4 . . 91.87(15) ?
Ba5 S0D Ba4 1_455 . 152.17(9) ?
Bi2 S0D Ba03 . 2_646 90.95(11) ?
Bi01 S0D Ba03 . 2_646 158.8(2) ?
Bi02 S0D Ba03 . 2_646 85.27(16) ?
Ba5 S0D Ba03 1_455 2_646 94.19(7) ?
Ba4 S0D Ba03 . 2_646 109.83(8) ?
Bi2 S0D Ba4 . 3_656 163.39(10) ?
Bi01 S0D Ba4 . 3_656 85.3(3) ?
Bi02 S0D Ba4 . 3_656 160.57(17) ?
Ba5 S0D Ba4 1_455 3_656 91.31(7) ?
Ba4 S0D Ba4 . 3_656 105.76(8) ?
Ba03 S0D Ba4 2_646 3_656 81.14(6) ?

