# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1570814'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba4 Ga4 S12 Sn'
_chemical_formula_weight         1331.65

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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           tetragonal
_symmetry_space_group_name_H-M   p_-4_21_c

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

_cell_length_a                   13.0665(6)
_cell_length_b                   13.0665(6)
_cell_length_c                   6.3040(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1076.30(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3278
_cell_measurement_theta_min      3.1181
_cell_measurement_theta_max      27.5399

_exptl_crystal_description       block
_exptl_crystal_colour            'light Yellow'
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    14.400
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5494
_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  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7986
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1214
_reflns_number_gt                1175
_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)+(0.0516P)²+86.1673P] 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     SHELXL
_refine_ls_extinction_coef       0.0149(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_number_reflns         1214
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   0.330
_refine_ls_restrained_S_all      0.330
_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 0.02346(2) 0.30237(2) 0.04514(6) 0.01720(12) Uani 1 1 d . . .
Sn1 Sn -0.26034(4) 0.35857(4) 0.04917(10) 0.01135(19) Uani 0.167(2) 1 d P . 1
Ga1 Ga -0.26034(4) 0.35857(4) 0.04917(10) 0.01135(19) Uani 0.83 1 d P . 2
Sn2 Sn 0.0000 0.0000 0.5000 0.0118(4) Uani 0.312(4) 4 d SP . 1
Ga2 Ga 0.0000 0.0000 0.5000 0.0118(4) Uani 0.69 4 d SP . 2
S1 S -0.14247(9) 0.48432(9) 0.0428(2) 0.0133(2) Uani 1 1 d . . .
S2 S -0.19940(11) 0.20909(10) 0.2096(2) 0.0149(3) Uani 1 1 d . . .
S3 S 0.09989(10) 0.09023(11) 0.2615(2) 0.0155(3) 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 3.1917(12) 2_565 ?
Ba1 S2 3.2049(13) 3 ?
Ba1 S1 3.2177(12) . ?
Ba1 S3 3.2466(14) . ?
Ba1 S1 3.2591(16) 8_455 ?
Ba1 S1 3.2881(16) 8_454 ?
Ba1 S2 3.3226(14) . ?
Ba1 S3 3.5977(14) 4 ?
Ba1 Sn1 3.7804(6) . ?
Ba1 Sn1 3.8845(7) 8_454 ?
Ba1 Ga1 3.8845(7) 8_454 ?
Sn1 S1 2.2524(13) . ?
Sn1 S3 2.2820(15) 6_455 ?
Sn1 S2 2.3058(15) 8_454 ?
Sn1 S2 2.3391(14) . ?
Sn1 Ba1 3.8845(7) 8_455 ?
Sn1 Ba1 3.9254(7) 8_454 ?
Sn2 S3 2.3140(14) 2 ?
Sn2 S3 2.3140(14) 4_556 ?
Sn2 S3 2.3140(14) . ?
Sn2 S3 2.3140(14) 3_556 ?
S1 Ba1 3.1917(12) 2_565 ?
S1 Ba1 3.2591(16) 8_454 ?
S1 Ba1 3.2881(16) 8_455 ?
S2 Ga1 2.3058(15) 8_455 ?
S2 Sn1 2.3058(15) 8_455 ?
S2 Ba1 3.2049(13) 4 ?
S3 Ga1 2.2820(15) 6 ?
S3 Sn1 2.2820(15) 6 ?
S3 Ba1 3.5977(14) 3 ?

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 S2 89.74(3) 2_565 3 ?
S1 Ba1 S1 71.52(4) 2_565 . ?
S2 Ba1 S1 144.86(4) 3 . ?
S1 Ba1 S3 126.71(4) 2_565 . ?
S2 Ba1 S3 67.62(4) 3 . ?
S1 Ba1 S3 147.15(4) . . ?
S1 Ba1 S1 83.56(3) 2_565 8_455 ?
S2 Ba1 S1 133.94(3) 3 8_455 ?
S1 Ba1 S1 74.65(3) . 8_455 ?
S3 Ba1 S1 80.37(3) . 8_455 ?
S1 Ba1 S1 83.10(3) 2_565 8_454 ?
S2 Ba1 S1 74.17(3) 3 8_454 ?
S1 Ba1 S1 74.26(3) . 8_454 ?
S3 Ba1 S1 129.76(3) . 8_454 ?
S1 Ba1 S1 148.67(4) 8_455 8_454 ?
S1 Ba1 S2 138.49(3) 2_565 . ?
S2 Ba1 S2 131.73(4) 3 . ?
S1 Ba1 S2 71.45(3) . . ?
S3 Ba1 S2 79.94(3) . . ?
S1 Ba1 S2 69.10(3) 8_455 . ?
S1 Ba1 S2 104.16(3) 8_454 . ?
S1 Ba1 S3 147.23(4) 2_565 4 ?
S2 Ba1 S3 74.61(3) 3 4 ?
S1 Ba1 S3 105.22(3) . 4 ?
S3 Ba1 S3 74.03(5) . 4 ?
S1 Ba1 S3 127.95(3) 8_455 4 ?
S1 Ba1 S3 65.13(3) 8_454 4 ?
S2 Ba1 S3 62.35(3) . 4 ?
S1 Ba1 Sn1 107.96(2) 2_565 . ?
S2 Ba1 Sn1 145.82(3) 3 . ?
S1 Ba1 Sn1 36.44(2) . . ?
S3 Ba1 Sn1 117.69(3) . . ?
S1 Ba1 Sn1 78.27(2) 8_455 . ?
S1 Ba1 Sn1 79.12(2) 8_454 . ?
S2 Ba1 Sn1 37.76(2) . . ?
S3 Ba1 Sn1 75.01(2) 4 . ?
S1 Ba1 Sn1 116.78(3) 2_565 8_454 ?
S2 Ba1 Sn1 85.87(3) 3 8_454 ?
S1 Ba1 Sn1 77.19(3) . 8_454 ?
S3 Ba1 Sn1 109.19(3) . 8_454 ?
S1 Ba1 Sn1 137.25(2) 8_455 8_454 ?
S1 Ba1 Sn1 35.38(2) 8_454 8_454 ?
S2 Ba1 Sn1 71.80(3) . 8_454 ?
S3 Ba1 Sn1 35.25(2) 4 8_454 ?
Sn1 Ba1 Sn1 60.153(11) . 8_454 ?
S1 Ba1 Ga1 116.78(3) 2_565 8_454 ?
S2 Ba1 Ga1 85.87(3) 3 8_454 ?
S1 Ba1 Ga1 77.19(3) . 8_454 ?
S3 Ba1 Ga1 109.19(3) . 8_454 ?
S1 Ba1 Ga1 137.25(2) 8_455 8_454 ?
S1 Ba1 Ga1 35.38(2) 8_454 8_454 ?
S2 Ba1 Ga1 71.80(3) . 8_454 ?
S3 Ba1 Ga1 35.25(2) 4 8_454 ?
Sn1 Ba1 Ga1 60.153(11) . 8_454 ?
Sn1 Ba1 Ga1 0.000(16) 8_454 8_454 ?
S1 Sn1 S3 110.05(5) . 6_455 ?
S1 Sn1 S2 109.96(6) . 8_454 ?
S3 Sn1 S2 116.31(5) 6_455 8_454 ?
S1 Sn1 S2 112.59(5) . . ?
S3 Sn1 S2 106.92(5) 6_455 . ?
S2 Sn1 S2 100.72(4) 8_454 . ?
S1 Sn1 Ba1 58.05(3) . . ?
S3 Sn1 Ba1 147.73(4) 6_455 . ?
S2 Sn1 Ba1 95.73(4) 8_454 . ?
S2 Sn1 Ba1 60.45(4) . . ?
S1 Sn1 Ba1 57.70(4) . 8_455 ?
S3 Sn1 Ba1 65.50(4) 6_455 8_455 ?
S2 Sn1 Ba1 165.03(4) 8_454 8_455 ?
S2 Sn1 Ba1 92.49(4) . 8_455 ?
Ba1 Sn1 Ba1 84.621(14) . 8_455 ?
S1 Sn1 Ba1 56.11(4) . 8_454 ?
S3 Sn1 Ba1 115.44(4) 6_455 8_454 ?
S2 Sn1 Ba1 57.65(4) 8_454 8_454 ?
S2 Sn1 Ba1 137.49(4) . 8_454 ?
Ba1 Sn1 Ba1 84.056(14) . 8_454 ?
Ba1 Sn1 Ba1 107.641(14) 8_455 8_454 ?
S3 Sn2 S3 114.97(4) 2 4_556 ?
S3 Sn2 S3 98.95(7) 2 . ?
S3 Sn2 S3 114.97(4) 4_556 . ?
S3 Sn2 S3 114.97(4) 2 3_556 ?
S3 Sn2 S3 98.95(7) 4_556 3_556 ?
S3 Sn2 S3 114.97(4) . 3_556 ?
Sn1 S1 Ba1 165.95(5) . 2_565 ?
Sn1 S1 Ba1 85.51(4) . . ?
Ba1 S1 Ba1 108.48(4) 2_565 . ?
Sn1 S1 Ba1 88.88(5) . 8_454 ?
Ba1 S1 Ba1 88.58(3) 2_565 8_454 ?
Ba1 S1 Ba1 105.63(4) . 8_454 ?
Sn1 S1 Ba1 86.92(5) . 8_455 ?
Ba1 S1 Ba1 88.08(3) 2_565 8_455 ?
Ba1 S1 Ba1 104.96(4) . 8_455 ?
Ba1 S1 Ba1 148.67(4) 8_454 8_455 ?
Ga1 S2 Sn1 0.000(12) 8_455 8_455 ?
Ga1 S2 Sn1 111.62(6) 8_455 . ?
Sn1 S2 Sn1 111.62(6) 8_455 . ?
Ga1 S2 Ba1 137.24(5) 8_455 4 ?
Sn1 S2 Ba1 137.24(5) 8_455 4 ?
Sn1 S2 Ba1 105.81(5) . 4 ?
Ga1 S2 Ba1 86.46(4) 8_455 . ?
Sn1 S2 Ba1 86.46(4) 8_455 . ?
Sn1 S2 Ba1 81.79(4) . . ?
Ba1 S2 Ba1 119.29(4) 4 . ?
Ga1 S3 Sn1 0.00(3) 6 6 ?
Ga1 S3 Sn2 105.12(6) 6 . ?
Sn1 S3 Sn2 105.12(6) 6 . ?
Ga1 S3 Ba1 102.45(5) 6 . ?
Sn1 S3 Ba1 102.45(5) 6 . ?
Sn2 S3 Ba1 122.31(5) . . ?
Ga1 S3 Ba1 79.25(4) 6 3 ?
Sn1 S3 Ba1 79.25(4) 6 3 ?
Sn2 S3 Ba1 123.61(5) . 3 ?
Ba1 S3 Ba1 110.67(4) . 3 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.168
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1570820'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba7 S13 Sn3'
_chemical_formula_weight         1734.23

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'
Sn Sn -0.6537 1.4246 '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   p_n_m_a

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                   12.386(5)
_cell_length_b                   24.173(11)
_cell_length_c                   8.872(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2656(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7750
_cell_measurement_theta_min      2.2956
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            'light Yellow'
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    13.973
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4670
_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  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21134
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3091
_reflns_number_gt                2813
_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)+(0.0390P)²+150.0000P] 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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3091
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 1.31172(7) 0.53498(3) 0.11907(10) 0.0189(2) Uani 1 1 d . . .
Ba2 Ba 1.0230(3) 0.65943(16) 0.0814(12) 0.0208(8) Uani 0.88(5) 1 d P . .
Ba3 Ba 0.86149(11) 0.7500 0.60360(14) 0.0236(3) Uani 1 2 d S . .
Ba4 Ba 0.66075(15) 0.65341(18) -0.1025(7) 0.0262(8) Uani 0.93(2) 1 d P . .
Ba4' Ba 0.6550(14) 0.637(2) -0.048(6) 0.012(9) Uani 0.06(2) 1 d P . .
Ba2' Ba 1.016(4) 0.650(4) 0.124(11) 0.028(12) Uani 0.11(5) 1 d P . .
Sn1 Sn 0.74284(10) 0.7500 0.19572(15) 0.0152(3) Uani 1 2 d S . .
Sn2 Sn 1.04898(7) 0.44948(4) 0.20116(11) 0.0170(2) Uani 1 1 d . . .
S1 S 0.8435(4) 0.7500 -0.0342(6) 0.0187(10) Uani 1 2 d S . .
S2 S 1.1092(5) 0.7500 -0.1696(7) 0.0320(13) Uani 1 2 d S . .
S3 S 1.5786(3) 0.53747(14) 0.1855(4) 0.0191(7) Uani 1 1 d . . .
S4 S 0.5520(4) 0.7500 0.1427(6) 0.0221(10) Uani 1 2 d S . .
S5 S 1.1367(3) 0.56904(14) -0.1416(4) 0.0194(7) Uani 1 1 d . . .
S6 S 0.7799(3) 0.66749(15) 0.3230(5) 0.0277(8) Uani 1 1 d . . .
S7 S 1.1613(3) 0.43037(15) -0.0104(4) 0.0214(7) Uani 1 1 d . . .
S8 S 1.4097(3) 0.62152(15) -0.1216(5) 0.0273(8) 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 S8 3.227(4) . ?
Ba1 S6 3.268(4) 6_656 ?
Ba1 S5 3.275(4) . ?
Ba1 S7 3.344(4) . ?
Ba1 S5 3.352(4) 2_765 ?
Ba1 S3 3.359(4) . ?
Ba1 S3 3.368(4) 6_556 ?
Ba1 S7 3.409(4) 2_765 ?
Ba1 S3 3.494(4) 5_865 ?
Ba1 Sn2 3.9233(18) . ?
Ba1 Sn2 3.9307(16) 6_656 ?
Ba1 Ba4' 4.24(4) 5_765 ?
Ba2 S7 3.212(5) 5_765 ?
Ba2 S5 3.267(7) . ?
Ba2 S1 3.284(7) . ?
Ba2 S6 3.299(6) 6_656 ?
Ba2 S2 3.300(10) . ?
Ba2 S4 3.304(9) 6_656 ?
Ba2 S3 3.667(9) 6_556 ?
Ba2 Sn2 3.743(7) 5_765 ?
Ba2 Sn1 4.015(6) 6_656 ?
Ba2 Ba2 4.379(8) 7_575 ?
Ba2 Ba4' 4.48(5) 6_656 ?
Ba2 Ba4 4.582(11) 6_655 ?
Ba3 S8 3.167(4) 6_556 ?
Ba3 S8 3.167(4) 4_465 ?
Ba3 S2 3.179(7) 6_556 ?
Ba3 S4 3.216(5) 6_656 ?
Ba3 S1 3.221(5) 1_556 ?
Ba3 S6 3.346(5) . ?
Ba3 S6 3.346(5) 7_575 ?
Ba3 S2 3.669(7) 1_556 ?
Ba3 Sn1 3.906(2) . ?
Ba3 Ba4 4.294(7) 1_556 ?
Ba3 Ba4 4.294(7) 7_576 ?
Ba3 Ba4 4.381(3) 6_656 ?
Ba4 Ba4' 0.62(7) . ?
Ba4 S5 3.067(4) 6 ?
Ba4 S2 3.155(8) 6 ?
Ba4 S7 3.156(5) 5_765 ?
Ba4 S8 3.208(5) 1_455 ?
Ba4 S1 3.308(5) . ?
Ba4 S4 3.463(4) . ?
Ba4 Sn1 3.672(2) . ?
Ba4 Sn2 3.996(2) 2_664 ?
Ba4 Ba3 4.294(7) 1_554 ?
Ba4 Ba3 4.381(3) 6_556 ?
Ba4 Ba1 4.569(5) 5_765 ?
Ba4' S7 2.85(4) 5_765 ?
Ba4' S8 3.131(17) 1_455 ?
Ba4' S5 3.22(3) 6 ?
Ba4' S3 3.32(7) 1_455 ?
Ba4' S4 3.45(2) . ?
Ba4' S1 3.59(4) . ?
Ba4' Sn1 3.643(16) . ?
Ba4' Sn2 3.968(16) 2_664 ?
Ba4' Ba2' 4.15(9) 6_556 ?
Ba4' Ba1 4.24(4) 5_765 ?
Ba4' Ba2 4.48(5) 6_556 ?
Ba2' S7 3.10(6) 5_765 ?
Ba2' S4 3.21(3) 6_656 ?
Ba2' S3 3.30(11) 6_556 ?
Ba2' S6 3.33(5) 6_656 ?
Ba2' S5 3.41(4) . ?
Ba2' S6 3.44(8) . ?
Ba2' S1 3.52(7) . ?
Ba2' Sn2 3.84(3) 5_765 ?
Ba2' Sn1 4.04(6) 6_656 ?
Ba2' Ba4' 4.15(9) 6_656 ?
Ba2' Ba1 4.39(13) 6_556 ?
Sn1 S6 2.338(4) . ?
Sn1 S6 2.338(4) 7_575 ?
Sn1 S1 2.391(5) . ?
Sn1 S4 2.410(5) . ?
Sn1 Ba4' 3.643(16) 7_575 ?
Sn1 Ba4 3.672(2) 7_575 ?
Sn1 Ba2 4.015(6) 6_556 ?
Sn1 Ba2 4.015(6) 4_465 ?
Sn1 Ba2' 4.04(6) 6_556 ?
Sn2 S3 2.381(3) 6_556 ?
Sn2 S7 2.381(4) . ?
Sn2 S8 2.383(4) 2_765 ?
Sn2 S5 2.402(4) 5_765 ?
Sn2 Ba2 3.743(7) 5_765 ?
Sn2 Ba2' 3.84(3) 5_765 ?
Sn2 Ba1 3.9307(16) 6_556 ?
Sn2 Ba4' 3.968(16) 2_665 ?
Sn2 Ba4 3.996(2) 2_665 ?
S1 Ba3 3.221(5) 1_554 ?
S1 Ba2 3.284(7) 7_575 ?
S1 Ba4 3.308(5) 7_575 ?
S1 Ba2' 3.52(7) 7_575 ?
S1 Ba4' 3.59(4) 7_575 ?
S2 Ba4 3.155(8) 6_655 ?
S2 Ba4 3.155(8) 4_564 ?
S2 Ba3 3.179(7) 6_656 ?
S2 Ba2 3.300(10) 7_575 ?
S2 Ba3 3.669(7) 1_554 ?
S3 Sn2 2.381(3) 6_656 ?
S3 Ba2' 3.30(11) 6_656 ?
S3 Ba4' 3.32(7) 1_655 ?
S3 Ba1 3.368(4) 6_656 ?
S3 Ba1 3.494(4) 5_865 ?
S3 Ba2 3.667(9) 6_656 ?
S4 Ba2' 3.21(3) 6_556 ?
S4 Ba2' 3.21(3) 4_465 ?
S4 Ba3 3.216(5) 6_556 ?
S4 Ba2 3.304(9) 6_556 ?
S4 Ba2 3.304(9) 4_465 ?
S4 Ba4' 3.45(2) 7_575 ?
S4 Ba4 3.463(4) 7_575 ?
S5 Sn2 2.402(4) 5_765 ?
S5 Ba4 3.067(4) 6_655 ?
S5 Ba4' 3.22(3) 6_655 ?
S5 Ba1 3.352(4) 2_764 ?
S6 Ba1 3.268(4) 6_556 ?
S6 Ba2 3.299(6) 6_556 ?
S6 Ba2' 3.33(5) 6_556 ?
S7 Ba4' 2.85(4) 5_765 ?
S7 Ba2' 3.10(6) 5_765 ?
S7 Ba4 3.156(5) 5_765 ?
S7 Ba2 3.212(5) 5_765 ?
S7 Ba1 3.409(4) 2_764 ?
S8 Sn2 2.383(4) 2_764 ?
S8 Ba4' 3.131(17) 1_655 ?
S8 Ba3 3.167(4) 6_656 ?
S8 Ba4 3.208(5) 1_655 ?

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
S8 Ba1 S6 60.91(10) . 6_656 ?
S8 Ba1 S5 67.58(10) . . ?
S6 Ba1 S5 77.58(10) 6_656 . ?
S8 Ba1 S7 118.21(10) . . ?
S6 Ba1 S7 136.72(10) 6_656 . ?
S5 Ba1 S7 65.10(9) . . ?
S8 Ba1 S5 146.49(10) . 2_765 ?
S6 Ba1 S5 131.19(10) 6_656 2_765 ?
S5 Ba1 S5 139.64(4) . 2_765 ?
S7 Ba1 S5 75.91(9) . 2_765 ?
S8 Ba1 S3 74.58(10) . . ?
S6 Ba1 S3 94.21(9) 6_656 . ?
S5 Ba1 S3 140.43(9) . . ?
S7 Ba1 S3 128.47(9) . . ?
S5 Ba1 S3 73.43(8) 2_765 . ?
S8 Ba1 S3 130.66(10) . 6_556 ?
S6 Ba1 S3 78.36(10) 6_656 6_556 ?
S5 Ba1 S3 77.99(9) . 6_556 ?
S7 Ba1 S3 73.31(9) . 6_556 ?
S5 Ba1 S3 81.41(9) 2_765 6_556 ?
S3 Ba1 S3 138.85(4) . 6_556 ?
S8 Ba1 S7 116.23(10) . 2_765 ?
S6 Ba1 S7 67.62(10) 6_656 2_765 ?
S5 Ba1 S7 133.17(9) . 2_765 ?
S7 Ba1 S7 124.86(9) . 2_765 ?
S5 Ba1 S7 63.57(9) 2_765 2_765 ?
S3 Ba1 S7 74.34(9) . 2_765 ?
S3 Ba1 S7 65.36(9) 6_556 2_765 ?
S8 Ba1 S3 70.55(9) . 5_865 ?
S6 Ba1 S3 131.27(10) 6_656 5_865 ?
S5 Ba1 S3 80.63(9) . 5_865 ?
S7 Ba1 S3 64.66(9) . 5_865 ?
S5 Ba1 S3 92.28(9) 2_765 5_865 ?
S3 Ba1 S3 76.24(10) . 5_865 ?
S3 Ba1 S3 137.74(6) 6_556 5_865 ?
S7 Ba1 S3 146.17(9) 2_765 5_865 ?
S8 Ba1 Sn2 140.94(8) . . ?
S6 Ba1 Sn2 112.78(8) 6_656 . ?
S5 Ba1 Sn2 73.42(7) . . ?
S7 Ba1 Sn2 37.19(7) . . ?
S5 Ba1 Sn2 69.23(6) 2_765 . ?
S3 Ba1 Sn2 142.50(7) . . ?
S3 Ba1 Sn2 37.15(6) 6_556 . ?
S7 Ba1 Sn2 91.81(7) 2_765 . ?
S3 Ba1 Sn2 101.65(6) 5_865 . ?
S8 Ba1 Sn2 109.16(8) . 6_656 ?
S6 Ba1 Sn2 122.79(8) 6_656 6_656 ?
S5 Ba1 Sn2 156.00(7) . 6_656 ?
S7 Ba1 Sn2 99.10(7) . 6_656 ?
S5 Ba1 Sn2 37.46(6) 2_765 6_656 ?
S3 Ba1 Sn2 37.09(6) . 6_656 ?
S3 Ba1 Sn2 116.18(7) 6_556 6_656 ?
S7 Ba1 Sn2 70.41(6) 2_765 6_656 ?
S3 Ba1 Sn2 76.10(7) 5_865 6_656 ?
Sn2 Ba1 Sn2 105.53(4) . 6_656 ?
S8 Ba1 Ba4' 120.2(8) . 5_765 ?
S6 Ba1 Ba4' 178.6(5) 6_656 5_765 ?
S5 Ba1 Ba4' 101.9(6) . 5_765 ?
S7 Ba1 Ba4' 42.2(3) . 5_765 ?
S5 Ba1 Ba4' 48.5(8) 2_765 5_765 ?
S3 Ba1 Ba4' 87.0(2) . 5_765 ?
S3 Ba1 Ba4' 100.2(6) 6_556 5_765 ?
S7 Ba1 Ba4' 112.1(8) 2_765 5_765 ?
S3 Ba1 Ba4' 49.8(8) 5_865 5_765 ?
Sn2 Ba1 Ba4' 65.8(4) . 5_765 ?
Sn2 Ba1 Ba4' 58.0(5) 6_656 5_765 ?
S7 Ba2 S5 74.67(14) 5_765 . ?
S7 Ba2 S1 84.74(16) 5_765 . ?
S5 Ba2 S1 123.3(4) . . ?
S7 Ba2 S6 140.87(17) 5_765 6_656 ?
S5 Ba2 S6 77.24(12) . 6_656 ?
S1 Ba2 S6 133.93(15) . 6_656 ?
S7 Ba2 S2 123.1(3) 5_765 . ?
S5 Ba2 S2 84.0(2) . . ?
S1 Ba2 S2 64.3(2) . . ?
S6 Ba2 S2 79.75(17) 6_656 . ?
S7 Ba2 S4 132.1(3) 5_765 6_656 ?
S5 Ba2 S4 147.66(19) . 6_656 ?
S1 Ba2 S4 82.15(14) . 6_656 ?
S6 Ba2 S4 70.45(18) 6_656 6_656 ?
S2 Ba2 S4 91.44(14) . 6_656 ?
S7 Ba2 S3 72.60(14) 5_765 6_556 ?
S5 Ba2 S3 73.91(12) . 6_556 ?
S1 Ba2 S3 147.1(2) . 6_556 ?
S6 Ba2 S3 73.81(18) 6_656 6_556 ?
S2 Ba2 S3 148.55(16) . 6_556 ?
S4 Ba2 S3 95.4(3) 6_656 6_556 ?
S7 Ba2 Sn2 39.11(10) 5_765 5_765 ?
S5 Ba2 Sn2 39.34(10) . 5_765 ?
S1 Ba2 Sn2 95.7(2) . 5_765 ?
S6 Ba2 Sn2 116.31(14) 6_656 5_765 ?
S2 Ba2 Sn2 95.3(3) . 5_765 ?
S4 Ba2 Sn2 171.2(2) 6_656 5_765 ?
S3 Ba2 Sn2 81.78(10) 6_556 5_765 ?
S7 Ba2 Sn1 161.3(3) 5_765 6_656 ?
S5 Ba2 Sn1 111.74(12) . 6_656 ?
S1 Ba2 Sn1 104.44(11) . 6_656 ?
S6 Ba2 Sn1 35.61(9) 6_656 6_656 ?
S2 Ba2 Sn1 75.59(13) . 6_656 ?
S4 Ba2 Sn1 36.85(11) 6_656 6_656 ?
S3 Ba2 Sn1 91.9(2) 6_556 6_656 ?
Sn2 Ba2 Sn1 151.03(13) 5_765 6_656 ?
S7 Ba2 Ba2 132.51(11) 5_765 7_575 ?
S5 Ba2 Ba2 131.97(15) . 7_575 ?
S1 Ba2 Ba2 48.19(9) . 7_575 ?
S6 Ba2 Ba2 86.62(9) 6_656 7_575 ?
S2 Ba2 Ba2 48.44(12) . 7_575 ?
S4 Ba2 Ba2 48.49(17) 6_656 7_575 ?
S3 Ba2 Ba2 143.52(14) 6_556 7_575 ?
Sn2 Ba2 Ba2 134.70(14) 5_765 7_575 ?
Sn1 Ba2 Ba2 56.95(9) 6_656 7_575 ?
S7 Ba2 Ba4' 111.1(5) 5_765 6_656 ?
S5 Ba2 Ba4' 108.8(7) . 6_656 ?
S1 Ba2 Ba4' 127.9(7) . 6_656 ?
S6 Ba2 Ba4' 54.4(3) 6_656 6_656 ?
S2 Ba2 Ba4' 125.7(4) . 6_656 ?
S4 Ba2 Ba4' 49.8(8) 6_656 6_656 ?
S3 Ba2 Ba4' 46.8(7) 6_556 6_656 ?
Sn2 Ba2 Ba4' 128.5(8) 5_765 6_656 ?
Sn1 Ba2 Ba4' 50.4(5) 6_656 6_656 ?
Ba2 Ba2 Ba4' 96.8(7) 7_575 6_656 ?
S7 Ba2 Ba4 93.5(2) 5_765 6_655 ?
S5 Ba2 Ba4 41.96(14) . 6_655 ?
S1 Ba2 Ba4 89.1(3) . 6_655 ?
S6 Ba2 Ba4 83.16(17) 6_656 6_655 ?
S2 Ba2 Ba4 43.51(15) . 6_655 ?
S4 Ba2 Ba4 131.89(18) 6_656 6_655 ?
S3 Ba2 Ba4 115.31(13) 6_556 6_655 ?
Sn2 Ba2 Ba4 56.29(15) 5_765 6_655 ?
Sn1 Ba2 Ba4 102.79(14) 6_656 6_655 ?
Ba2 Ba2 Ba4 91.82(7) 7_575 6_655 ?
Ba4' Ba2 Ba4 135.8(4) 6_656 6_655 ?
S8 Ba3 S8 157.47(15) 6_556 4_465 ?
S8 Ba3 S2 100.15(8) 6_556 6_556 ?
S8 Ba3 S2 100.15(8) 4_465 6_556 ?
S8 Ba3 S4 84.02(8) 6_556 6_656 ?
S8 Ba3 S4 84.02(8) 4_465 6_656 ?
S2 Ba3 S4 147.82(15) 6_556 6_656 ?
S8 Ba3 S1 87.86(8) 6_556 1_556 ?
S8 Ba3 S1 87.86(8) 4_465 1_556 ?
S2 Ba3 S1 75.43(14) 6_556 1_556 ?
S4 Ba3 S1 136.75(14) 6_656 1_556 ?
S8 Ba3 S6 60.65(10) 6_556 . ?
S8 Ba3 S6 132.77(11) 4_465 . ?
S2 Ba3 S6 80.81(12) 6_556 . ?
S4 Ba3 S6 73.51(11) 6_656 . ?
S1 Ba3 S6 136.17(9) 1_556 . ?
S8 Ba3 S6 132.77(11) 6_556 7_575 ?
S8 Ba3 S6 60.65(10) 4_465 7_575 ?
S2 Ba3 S6 80.81(11) 6_556 7_575 ?
S4 Ba3 S6 73.51(11) 6_656 7_575 ?
S1 Ba3 S6 136.17(9) 1_556 7_575 ?
S6 Ba3 S6 73.18(13) . 7_575 ?
S8 Ba3 S2 79.31(7) 6_556 1_556 ?
S8 Ba3 S2 79.31(7) 4_465 1_556 ?
S2 Ba3 S2 136.13(6) 6_556 1_556 ?
S4 Ba3 S2 76.06(14) 6_656 1_556 ?
S1 Ba3 S2 60.70(13) 1_556 1_556 ?
S6 Ba3 S2 131.34(9) . 1_556 ?
S6 Ba3 S2 131.34(9) 7_575 1_556 ?
S8 Ba3 Sn1 96.76(8) 6_556 . ?
S8 Ba3 Sn1 96.76(8) 4_465 . ?
S2 Ba3 Sn1 78.51(12) 6_556 . ?
S4 Ba3 Sn1 69.31(10) 6_656 . ?
S1 Ba3 Sn1 153.94(10) 1_556 . ?
S6 Ba3 Sn1 36.59(7) . . ?
S6 Ba3 Sn1 36.59(7) 7_575 . ?
S2 Ba3 Sn1 145.36(10) 1_556 . ?
S8 Ba3 Ba4 62.95(9) 6_556 1_556 ?
S8 Ba3 Ba4 127.73(9) 4_465 1_556 ?
S2 Ba3 Ba4 47.08(9) 6_556 1_556 ?
S4 Ba3 Ba4 146.88(3) 6_656 1_556 ?
S1 Ba3 Ba4 49.76(7) 1_556 1_556 ?
S6 Ba3 Ba4 87.30(8) . 1_556 ?
S6 Ba3 Ba4 126.96(9) 7_575 1_556 ?
S2 Ba3 Ba4 98.69(10) 1_556 1_556 ?
Sn1 Ba3 Ba4 110.18(6) . 1_556 ?
S8 Ba3 Ba4 127.73(9) 6_556 7_576 ?
S8 Ba3 Ba4 62.95(9) 4_465 7_576 ?
S2 Ba3 Ba4 47.08(9) 6_556 7_576 ?
S4 Ba3 Ba4 146.88(3) 6_656 7_576 ?
S1 Ba3 Ba4 49.76(7) 1_556 7_576 ?
S6 Ba3 Ba4 126.96(9) . 7_576 ?
S6 Ba3 Ba4 87.30(8) 7_575 7_576 ?
S2 Ba3 Ba4 98.69(10) 1_556 7_576 ?
Sn1 Ba3 Ba4 110.18(6) . 7_576 ?
Ba4 Ba3 Ba4 65.89(5) 1_556 7_576 ?
S8 Ba3 Ba4 46.98(9) 6_556 6_656 ?
S8 Ba3 Ba4 111.30(10) 4_465 6_656 ?
S2 Ba3 Ba4 146.31(5) 6_556 6_656 ?
S4 Ba3 Ba4 51.50(8) 6_656 6_656 ?
S1 Ba3 Ba4 93.48(11) 1_556 6_656 ?
S6 Ba3 Ba4 86.33(12) . 6_656 ?
S6 Ba3 Ba4 124.85(9) 7_575 6_656 ?
S2 Ba3 Ba4 45.07(11) 1_556 6_656 ?
Sn1 Ba3 Ba4 108.43(9) . 6_656 ?
Ba4 Ba3 Ba4 101.63(5) 1_556 6_656 ?
Ba4 Ba3 Ba4 141.37(6) 7_576 6_656 ?
Ba4' Ba4 S5 98.6(15) . 6 ?
Ba4' Ba4 S2 159.0(19) . 6 ?
S5 Ba4 S2 89.88(19) 6 6 ?
Ba4' Ba4 S7 55.6(18) . 5_765 ?
S5 Ba4 S7 82.87(11) 6 5_765 ?
S2 Ba4 S7 145.1(2) 6 5_765 ?
Ba4' Ba4 S8 77.4(17) . 1_455 ?
S5 Ba4 S8 72.95(10) 6 1_455 ?
S2 Ba4 S8 87.00(16) 6 1_455 ?
S7 Ba4 S8 122.6(2) 5_765 1_455 ?
Ba4' Ba4 S1 112.0(15) . . ?
S5 Ba4 S1 132.2(2) 6 . ?
S2 Ba4 S1 74.54(17) 6 . ?
S7 Ba4 S1 85.24(10) 5_765 . ?
S8 Ba4 S1 147.42(11) 1_455 . ?
Ba4' Ba4 S4 83.6(18) . . ?
S5 Ba4 S4 151.11(11) 6 . ?
S2 Ba4 S4 79.91(15) 6 . ?
S7 Ba4 S4 120.33(19) 5_765 . ?
S8 Ba4 S4 79.54(11) 1_455 . ?
S1 Ba4 S4 71.05(11) . . ?
Ba4' Ba4 Sn1 82.4(15) . . ?
S5 Ba4 Sn1 169.49(9) 6 . ?
S2 Ba4 Sn1 92.71(13) 6 . ?
S7 Ba4 Sn1 89.21(11) 5_765 . ?
S8 Ba4 Sn1 117.34(11) 1_455 . ?
S1 Ba4 Sn1 39.63(9) . . ?
S4 Ba4 Sn1 39.34(9) . . ?
Ba4' Ba4 Sn2 82.9(15) . 2_664 ?
S5 Ba4 Sn2 36.88(7) 6 2_664 ?
S2 Ba4 Sn2 92.84(12) 6 2_664 ?
S7 Ba4 Sn2 101.12(12) 5_765 2_664 ?
S8 Ba4 Sn2 36.61(7) 1_455 2_664 ?
S1 Ba4 Sn2 164.6(2) . 2_664 ?
S4 Ba4 Sn2 116.15(10) . 2_664 ?
Sn1 Ba4 Sn2 152.85(14) . 2_664 ?
Ba4' Ba4 Ba3 151.0(17) . 1_554 ?
S5 Ba4 Ba3 88.17(16) 6 1_554 ?
S2 Ba4 Ba3 47.57(15) 6 1_554 ?
S7 Ba4 Ba3 97.89(11) 5_765 1_554 ?
S8 Ba4 Ba3 131.28(19) 1_455 1_554 ?
S1 Ba4 Ba3 48.01(12) . 1_554 ?
S4 Ba4 Ba3 103.88(13) . 1_554 ?
Sn1 Ba4 Ba3 86.07(9) . 1_554 ?
Sn2 Ba4 Ba3 116.75(14) 2_664 1_554 ?
Ba4' Ba4 Ba3 103.7(19) . 6_556 ?
S5 Ba4 Ba3 105.70(9) 6 6_556 ?
S2 Ba4 Ba3 55.44(13) 6 6_556 ?
S7 Ba4 Ba3 159.0(2) 5_765 6_556 ?
S8 Ba4 Ba3 46.20(7) 1_455 6_556 ?
S1 Ba4 Ba3 101.73(11) . 6_556 ?
S4 Ba4 Ba3 46.62(9) . 6_556 ?
Sn1 Ba4 Ba3 84.09(4) . 6_556 ?
Sn2 Ba4 Ba3 77.33(4) 2_664 6_556 ?
Ba3 Ba4 Ba3 101.46(13) 1_554 6_556 ?
Ba4' Ba4 Ba1 54.1(16) . 5_765 ?
S5 Ba4 Ba1 47.20(9) 6 5_765 ?
S2 Ba4 Ba1 137.07(13) 6 5_765 ?
S7 Ba4 Ba1 47.04(9) 5_765 5_765 ?
S8 Ba4 Ba1 80.28(11) 1_455 5_765 ?
S1 Ba4 Ba1 131.17(9) . 5_765 ?
S4 Ba4 Ba1 136.2(2) . 5_765 ?
Sn1 Ba4 Ba1 129.52(16) . 5_765 ?
Sn2 Ba4 Ba1 54.13(5) 2_664 5_765 ?
Ba3 Ba4 Ba1 118.63(6) 1_554 5_765 ?
Ba3 Ba4 Ba1 126.46(8) 6_556 5_765 ?
Ba4 Ba4' S7 114(2) . 5_765 ?
Ba4 Ba4' S8 91(2) . 1_455 ?
S7 Ba4' S8 137.9(17) 5_765 1_455 ?
Ba4 Ba4' S5 70.4(18) . 6 ?
S7 Ba4' S5 85.2(5) 5_765 6 ?
S8 Ba4' S5 72.0(5) 1_455 6 ?
Ba4 Ba4' S3 165.5(18) . 1_455 ?
S7 Ba4' S3 72.3(16) 5_765 1_455 ?
S8 Ba4' S3 76.4(11) 1_455 1_455 ?
S5 Ba4' S3 98.0(11) 6 1_455 ?
Ba4 Ba4' S4 86(2) . . ?
S7 Ba4' S4 131.2(11) 5_765 . ?
S8 Ba4' S4 80.8(5) 1_455 . ?
S5 Ba4' S4 143.0(18) 6 . ?
S3 Ba4' S4 99.3(13) 1_455 . ?
Ba4 Ba4' S1 58.8(16) . . ?
S7 Ba4' S1 84.9(5) 5_765 . ?
S8 Ba4' S1 137.0(18) 1_455 . ?
S5 Ba4' S1 117.7(17) 6 . ?
S3 Ba4' S1 135.7(14) 1_455 . ?
S4 Ba4' S1 68.0(6) . . ?
Ba4 Ba4' Sn1 88(2) . . ?
S7 Ba4' Sn1 94.8(7) 5_765 . ?
S8 Ba4' Sn1 120.3(6) 1_455 . ?
S5 Ba4' Sn1 156(2) 6 . ?
S3 Ba4' Sn1 104.9(14) 1_455 . ?
S4 Ba4' Sn1 39.6(2) . . ?
S1 Ba4' Sn1 38.6(3) . . ?
Ba4 Ba4' Sn2 88.1(19) . 2_664 ?
S7 Ba4' Sn2 107.8(8) 5_765 2_664 ?
S8 Ba4' Sn2 36.91(19) 1_455 2_664 ?
S5 Ba4' Sn2 37.24(18) 6 2_664 ?
S3 Ba4' Sn2 77.5(8) 1_455 2_664 ?
S4 Ba4' Sn2 117.2(6) . 2_664 ?
S1 Ba4' Sn2 147(2) . 2_664 ?
Sn1 Ba4' Sn2 156.7(8) . 2_664 ?
Ba4 Ba4' Ba2' 135(2) . 6_556 ?
S7 Ba4' Ba2' 102.1(19) 5_765 6_556 ?
S8 Ba4' Ba2' 78.1(15) 1_455 6_556 ?
S5 Ba4' Ba2' 142(2) 6 6_556 ?
S3 Ba4' Ba2' 50.9(15) 1_455 6_556 ?
S4 Ba4' Ba2' 48.9(11) . 6_556 ?
S1 Ba4' Ba2' 100.6(17) . 6_556 ?
Sn1 Ba4' Ba2' 62.0(17) . 6_556 ?
Sn2 Ba4' Ba2' 106.4(19) 2_664 6_556 ?
Ba4 Ba4' Ba1 119.0(18) . 5_765 ?
S7 Ba4' Ba1 52.0(7) 5_765 5_765 ?
S8 Ba4' Ba1 86.7(7) 1_455 5_765 ?
S5 Ba4' Ba1 51.3(5) 6 5_765 ?
S3 Ba4' Ba1 53.4(8) 1_455 5_765 ?
S4 Ba4' Ba1 152.3(19) . 5_765 ?
S1 Ba4' Ba1 133.5(5) . 5_765 ?
Sn1 Ba4' Ba1 142.6(16) . 5_765 ?
Sn2 Ba4' Ba1 57.2(4) 2_664 5_765 ?
Ba2' Ba4' Ba1 104(2) 6_556 5_765 ?
Ba4 Ba4' Ba2 133(2) . 6_556 ?
S7 Ba4' Ba2 101.0(17) 5_765 6_556 ?
S8 Ba4' Ba2 81.5(8) 1_455 6_556 ?
S5 Ba4' Ba2 145.6(13) 6 6_556 ?
S3 Ba4' Ba2 53.6(8) 1_455 6_556 ?
S4 Ba4' Ba2 47.0(5) . 6_556 ?
S1 Ba4' Ba2 96.6(4) . 6_556 ?
Sn1 Ba4' Ba2 58.1(5) . 6_556 ?
Sn2 Ba4' Ba2 110.4(9) 2_664 6_556 ?
Ba2' Ba4' Ba2 4.0(16) 6_556 6_556 ?
Ba1 Ba4' Ba2 106.8(16) 5_765 6_556 ?
S7 Ba2' S4 141(2) 5_765 6_656 ?
S7 Ba2' S3 79(3) 5_765 6_556 ?
S4 Ba2' S3 105(2) 6_656 6_556 ?
S7 Ba2' S6 145.0(12) 5_765 6_656 ?
S4 Ba2' S6 71.2(9) 6_656 6_656 ?
S3 Ba2' S6 78.5(11) 6_556 6_656 ?
S7 Ba2' S5 74.0(6) 5_765 . ?
S4 Ba2' S5 145(3) 6_656 . ?
S3 Ba2' S5 77.0(11) 6_556 . ?
S6 Ba2' S5 74.8(11) 6_656 . ?
S7 Ba2' S6 69.1(17) 5_765 . ?
S4 Ba2' S6 72.4(10) 6_656 . ?
S3 Ba2' S6 92(3) 6_556 . ?
S6 Ba2' S6 138.4(17) 6_656 . ?
S5 Ba2' S6 143(2) . . ?
S7 Ba2' S1 82.6(7) 5_765 . ?
S4 Ba2' S1 80.0(14) 6_656 . ?
S3 Ba2' S1 156(3) 6_556 . ?
S6 Ba2' S1 124(4) 6_656 . ?
S5 Ba2' S1 113(3) . . ?
S6 Ba2' S1 66.8(5) . . ?
S7 Ba2' Sn2 38.2(3) 5_765 5_765 ?
S4 Ba2' Sn2 170(3) 6_656 5_765 ?
S3 Ba2' Sn2 85.2(15) 6_556 5_765 ?
S6 Ba2' Sn2 112.9(13) 6_656 5_765 ?
S5 Ba2' Sn2 38.1(3) . 5_765 ?
S6 Ba2' Sn2 106.5(16) . 5_765 ?
S1 Ba2' Sn2 90.2(13) . 5_765 ?
S7 Ba2' Sn1 176(4) 5_765 6_656 ?
S4 Ba2' Sn1 36.7(6) 6_656 6_656 ?
S3 Ba2' Sn1 97.3(11) 6_556 6_656 ?
S6 Ba2' Sn1 35.4(6) 6_656 6_656 ?
S5 Ba2' Sn1 108.1(19) . 6_656 ?
S6 Ba2' Sn1 108.5(8) . 6_656 ?
S1 Ba2' Sn1 100(2) . 6_656 ?
Sn2 Ba2' Sn1 145(3) 5_765 6_656 ?
S7 Ba2' Ba4' 123(4) 5_765 6_656 ?
S4 Ba2' Ba4' 54.1(12) 6_656 6_656 ?
S3 Ba2' Ba4' 51.5(15) 6_556 6_656 ?
S6 Ba2' Ba4' 58.3(8) 6_656 6_656 ?
S5 Ba2' Ba4' 113.7(14) . 6_656 ?
S6 Ba2' Ba4' 84(2) . 6_656 ?
S1 Ba2' Ba4' 131.8(11) . 6_656 ?
Sn2 Ba2' Ba4' 136(3) 5_765 6_656 ?
Sn1 Ba2' Ba4' 52.8(6) 6_656 6_656 ?
S7 Ba2' Ba1 50.6(19) 5_765 6_556 ?
S4 Ba2' Ba1 103(3) 6_656 6_556 ?
S3 Ba2' Ba1 49.3(18) 6_556 6_556 ?
S6 Ba2' Ba1 125(3) 6_656 6_556 ?
S5 Ba2' Ba1 104(2) . 6_556 ?
S6 Ba2' Ba1 47.4(16) . 6_556 ?
S1 Ba2' Ba1 107.1(16) . 6_556 ?
Sn2 Ba2' Ba1 82.7(18) 5_765 6_556 ?
Sn1 Ba2' Ba1 125(2) 6_656 6_556 ?
Ba4' Ba2' Ba1 74(2) 6_656 6_556 ?
S7 Ba2' Ba1 100.4(14) 5_765 . ?
S4 Ba2' Ba1 110.5(7) 6_656 . ?
S3 Ba2' Ba1 47.0(4) 6_556 . ?
S6 Ba2' Ba1 45.2(4) 6_656 . ?
S5 Ba2' Ba1 45.3(3) . . ?
S6 Ba2' Ba1 139(4) . . ?
S1 Ba2' Ba1 153(3) . . ?
Sn2 Ba2' Ba1 77.3(5) 5_765 . ?
Sn1 Ba2' Ba1 79.1(5) 6_656 . ?
Ba4' Ba2' Ba1 68.5(11) 6_656 . ?
Ba1 Ba2' Ba1 95(2) 6_556 . ?
S6 Sn1 S6 117.1(2) . 7_575 ?
S6 Sn1 S1 108.04(12) . . ?
S6 Sn1 S1 108.04(12) 7_575 . ?
S6 Sn1 S4 106.68(12) . . ?
S6 Sn1 S4 106.68(12) 7_575 . ?
S1 Sn1 S4 110.17(19) . . ?
S6 Sn1 Ba4' 73.0(11) . . ?
S6 Sn1 Ba4' 169.4(10) 7_575 . ?
S1 Sn1 Ba4' 69.4(9) . . ?
S4 Sn1 Ba4' 65.9(3) . . ?
S6 Sn1 Ba4' 169.4(10) . 7_575 ?
S6 Sn1 Ba4' 73.0(11) 7_575 7_575 ?
S1 Sn1 Ba4' 69.4(9) . 7_575 ?
S4 Sn1 Ba4' 65.9(3) . 7_575 ?
Ba4' Sn1 Ba4' 97(2) . 7_575 ?
S6 Sn1 Ba4 81.95(15) . . ?
S6 Sn1 Ba4 160.91(16) 7_575 . ?
S1 Sn1 Ba4 61.95(13) . . ?
S4 Sn1 Ba4 65.65(10) . . ?
Ba4' Sn1 Ba4 9.7(11) . . ?
Ba4' Sn1 Ba4 88.0(12) 7_575 . ?
S6 Sn1 Ba4 160.91(16) . 7_575 ?
S6 Sn1 Ba4 81.95(15) 7_575 7_575 ?
S1 Sn1 Ba4 61.95(13) . 7_575 ?
S4 Sn1 Ba4 65.65(10) . 7_575 ?
Ba4' Sn1 Ba4 88.0(12) . 7_575 ?
Ba4' Sn1 Ba4 9.7(11) 7_575 7_575 ?
Ba4 Sn1 Ba4 79.0(2) . 7_575 ?
S6 Sn1 Ba3 58.56(11) . . ?
S6 Sn1 Ba3 58.56(11) 7_575 . ?
S1 Sn1 Ba3 126.46(13) . . ?
S4 Sn1 Ba3 123.37(14) . . ?
Ba4' Sn1 Ba3 131.5(11) . . ?
Ba4' Sn1 Ba3 131.5(11) 7_575 . ?
Ba4 Sn1 Ba3 140.50(10) . . ?
Ba4 Sn1 Ba3 140.50(10) 7_575 . ?
S6 Sn1 Ba2 55.26(12) . 6_556 ?
S6 Sn1 Ba2 111.14(18) 7_575 6_556 ?
S1 Sn1 Ba2 140.71(15) . 6_556 ?
S4 Sn1 Ba2 55.32(13) . 6_556 ?
Ba4' Sn1 Ba2 71.5(10) . 6_556 ?
Ba4' Sn1 Ba2 119.8(3) 7_575 6_556 ?
Ba4 Sn1 Ba2 79.64(18) . 6_556 ?
Ba4 Sn1 Ba2 120.91(10) 7_575 6_556 ?
Ba3 Sn1 Ba2 78.40(14) . 6_556 ?
S6 Sn1 Ba2 111.14(18) . 4_465 ?
S6 Sn1 Ba2 55.26(12) 7_575 4_465 ?
S1 Sn1 Ba2 140.71(15) . 4_465 ?
S4 Sn1 Ba2 55.32(13) . 4_465 ?
Ba4' Sn1 Ba2 119.8(3) . 4_465 ?
Ba4' Sn1 Ba2 71.5(9) 7_575 4_465 ?
Ba4 Sn1 Ba2 120.91(10) . 4_465 ?
Ba4 Sn1 Ba2 79.64(18) 7_575 4_465 ?
Ba3 Sn1 Ba2 78.40(14) . 4_465 ?
Ba2 Sn1 Ba2 66.09(18) 6_556 4_465 ?
S6 Sn1 Ba2' 55.6(4) . 6_556 ?
S6 Sn1 Ba2' 117.1(18) 7_575 6_556 ?
S1 Sn1 Ba2' 134.5(18) . 6_556 ?
S4 Sn1 Ba2' 52.7(7) . 6_556 ?
Ba4' Sn1 Ba2' 65(2) . 6_556 ?
Ba4' Sn1 Ba2' 118.3(6) 7_575 6_556 ?
Ba4 Sn1 Ba2' 73.2(18) . 6_556 ?
Ba4 Sn1 Ba2' 118.2(8) 7_575 6_556 ?
Ba3 Sn1 Ba2' 84.0(16) . 6_556 ?
Ba2 Sn1 Ba2' 6.4(17) 6_556 6_556 ?
Ba2 Sn1 Ba2' 70.0(13) 4_465 6_556 ?
S3 Sn2 S7 114.59(13) 6_556 . ?
S3 Sn2 S8 109.36(14) 6_556 2_765 ?
S7 Sn2 S8 104.76(14) . 2_765 ?
S3 Sn2 S5 114.02(13) 6_556 5_765 ?
S7 Sn2 S5 110.48(13) . 5_765 ?
S8 Sn2 S5 102.49(13) 2_765 5_765 ?
S3 Sn2 Ba2 161.42(17) 6_556 5_765 ?
S7 Sn2 Ba2 58.32(13) . 5_765 ?
S8 Sn2 Ba2 89.22(17) 2_765 5_765 ?
S5 Sn2 Ba2 59.58(11) 5_765 5_765 ?
S3 Sn2 Ba2' 155.3(19) 6_556 5_765 ?
S7 Sn2 Ba2' 53.7(15) . 5_765 ?
S8 Sn2 Ba2' 95.1(18) 2_765 5_765 ?
S5 Sn2 Ba2' 61.2(8) 5_765 5_765 ?
Ba2 Sn2 Ba2' 6.6(19) 5_765 5_765 ?
S3 Sn2 Ba1 58.67(9) 6_556 . ?
S7 Sn2 Ba1 58.08(9) . . ?
S8 Sn2 Ba1 108.90(10) 2_765 . ?
S5 Sn2 Ba1 148.39(9) 5_765 . ?
Ba2 Sn2 Ba1 116.33(11) 5_765 . ?
Ba2' Sn2 Ba1 111.3(17) 5_765 . ?
S3 Sn2 Ba1 58.28(9) 6_556 6_556 ?
S7 Sn2 Ba1 149.15(10) . 6_556 ?
S8 Sn2 Ba1 105.75(11) 2_765 6_556 ?
S5 Sn2 Ba1 58.09(9) 5_765 6_556 ?
Ba2 Sn2 Ba1 117.62(7) 5_765 6_556 ?
Ba2' Sn2 Ba1 118.6(6) 5_765 6_556 ?
Ba1 Sn2 Ba1 114.74(4) . 6_556 ?
S3 Sn2 Ba4' 109.5(11) 6_556 2_665 ?
S7 Sn2 Ba4' 135.3(10) . 2_665 ?
S8 Sn2 Ba4' 52.1(3) 2_765 2_665 ?
S5 Sn2 Ba4' 54.2(5) 5_765 2_665 ?
Ba2 Sn2 Ba4' 81.5(11) 5_765 2_665 ?
Ba2' Sn2 Ba4' 88(2) 5_765 2_665 ?
Ba1 Sn2 Ba4' 155.7(8) . 2_665 ?
Ba1 Sn2 Ba4' 64.8(8) 6_556 2_665 ?
S3 Sn2 Ba4 118.16(14) 6_556 2_665 ?
S7 Sn2 Ba4 127.06(13) . 2_665 ?
S8 Sn2 Ba4 53.39(11) 2_765 2_665 ?
S5 Sn2 Ba4 50.02(10) 5_765 2_665 ?
Ba2 Sn2 Ba4 72.52(17) 5_765 2_665 ?
Ba2' Sn2 Ba4 79(2) 5_765 2_665 ?
Ba1 Sn2 Ba4 161.44(7) . 2_665 ?
Ba1 Sn2 Ba4 70.39(7) 6_556 2_665 ?
Ba4' Sn2 Ba4 8.9(10) 2_665 2_665 ?
Sn1 S1 Ba3 152.5(2) . 1_554 ?
Sn1 S1 Ba2 95.0(2) . 7_575 ?
Ba3 S1 Ba2 105.4(2) 1_554 7_575 ?
Sn1 S1 Ba2 95.0(2) . . ?
Ba3 S1 Ba2 105.4(2) 1_554 . ?
Ba2 S1 Ba2 83.62(18) 7_575 . ?
Sn1 S1 Ba4 78.42(14) . . ?
Ba3 S1 Ba4 82.22(15) 1_554 . ?
Ba2 S1 Ba4 172.2(3) 7_575 . ?
Ba2 S1 Ba4 92.85(10) . . ?
Sn1 S1 Ba4 78.42(14) . 7_575 ?
Ba3 S1 Ba4 82.22(15) 1_554 7_575 ?
Ba2 S1 Ba4 92.85(10) 7_575 7_575 ?
Ba2 S1 Ba4 172.2(3) . 7_575 ?
Ba4 S1 Ba4 89.79(18) . 7_575 ?
Sn1 S1 Ba2' 88.6(17) . 7_575 ?
Ba3 S1 Ba2' 110.9(13) 1_554 7_575 ?
Ba2 S1 Ba2' 6.5(17) 7_575 7_575 ?
Ba2 S1 Ba2' 85.5(11) . 7_575 ?
Ba4 S1 Ba2' 166.7(15) . 7_575 ?
Ba4 S1 Ba2' 90.2(13) 7_575 7_575 ?
Sn1 S1 Ba2' 88.6(17) . . ?
Ba3 S1 Ba2' 110.9(13) 1_554 . ?
Ba2 S1 Ba2' 85.5(11) 7_575 . ?
Ba2 S1 Ba2' 6.5(17) . . ?
Ba4 S1 Ba2' 90.2(13) . . ?
Ba4 S1 Ba2' 166.7(15) 7_575 . ?
Ba2' S1 Ba2' 87(2) 7_575 . ?
Sn1 S1 Ba4' 71.9(7) . . ?
Ba3 S1 Ba4' 90.6(9) 1_554 . ?
Ba2 S1 Ba4' 163.1(11) 7_575 . ?
Ba2 S1 Ba4' 86.9(8) . . ?
Ba4 S1 Ba4' 9.2(9) . . ?
Ba4 S1 Ba4' 94.8(8) 7_575 . ?
Ba2' S1 Ba4' 158.4(15) 7_575 . ?
Ba2' S1 Ba4' 83.6(17) . . ?
Sn1 S1 Ba4' 71.9(7) . 7_575 ?
Ba3 S1 Ba4' 90.6(9) 1_554 7_575 ?
Ba2 S1 Ba4' 86.9(8) 7_575 7_575 ?
Ba2 S1 Ba4' 163.1(11) . 7_575 ?
Ba4 S1 Ba4' 94.8(8) . 7_575 ?
Ba4 S1 Ba4' 9.2(9) 7_575 7_575 ?
Ba2' S1 Ba4' 83.6(17) 7_575 7_575 ?
Ba2' S1 Ba4' 158.4(15) . 7_575 ?
Ba4' S1 Ba4' 98.7(12) . 7_575 ?
Ba4 S2 Ba4 95.49(17) 6_655 4_564 ?
Ba4 S2 Ba3 85.35(14) 6_655 6_656 ?
Ba4 S2 Ba3 85.35(14) 4_564 6_656 ?
Ba4 S2 Ba2 90.41(12) 6_655 . ?
Ba4 S2 Ba2 171.56(19) 4_564 . ?
Ba3 S2 Ba2 101.17(18) 6_656 . ?
Ba4 S2 Ba2 171.56(19) 6_655 7_575 ?
Ba4 S2 Ba2 90.41(12) 4_564 7_575 ?
Ba3 S2 Ba2 101.17(18) 6_656 7_575 ?
Ba2 S2 Ba2 83.1(2) . 7_575 ?
Ba4 S2 Ba3 79.49(15) 6_655 1_554 ?
Ba4 S2 Ba3 79.49(15) 4_564 1_554 ?
Ba3 S2 Ba3 157.3(2) 6_656 1_554 ?
Ba2 S2 Ba3 95.71(18) . 1_554 ?
Ba2 S2 Ba3 95.71(18) 7_575 1_554 ?
Sn2 S3 Ba2' 119.0(5) 6_656 6_656 ?
Sn2 S3 Ba4' 163.2(3) 6_656 1_655 ?
Ba2' S3 Ba4' 77.6(6) 6_656 1_655 ?
Sn2 S3 Ba1 84.62(10) 6_656 . ?
Ba2' S3 Ba1 82.6(14) 6_656 . ?
Ba4' S3 Ba1 100.6(5) 1_655 . ?
Sn2 S3 Ba1 84.19(10) 6_656 6_656 ?
Ba2' S3 Ba1 87.4(15) 6_656 6_656 ?
Ba4' S3 Ba1 95.2(5) 1_655 6_656 ?
Ba1 S3 Ba1 159.01(12) . 6_656 ?
Sn2 S3 Ba1 86.50(10) 6_656 5_865 ?
Ba2' S3 Ba1 154.3(5) 6_656 5_865 ?
Ba4' S3 Ba1 76.8(3) 1_655 5_865 ?
Ba1 S3 Ba1 103.76(10) . 5_865 ?
Ba1 S3 Ba1 93.21(9) 6_656 5_865 ?
Sn2 S3 Ba2 116.80(18) 6_656 6_656 ?
Ba2' S3 Ba2 4.3(13) 6_656 6_656 ?
Ba4' S3 Ba2 79.7(3) 1_655 6_656 ?
Ba1 S3 Ba2 85.89(10) . 6_656 ?
Ba1 S3 Ba2 83.40(12) 6_656 6_656 ?
Ba1 S3 Ba2 155.80(15) 5_865 6_656 ?
Sn1 S4 Ba2' 90.7(12) . 6_556 ?
Sn1 S4 Ba2' 90.7(12) . 4_465 ?
Ba2' S4 Ba2' 98(4) 6_556 4_465 ?
Sn1 S4 Ba3 148.5(2) . 6_556 ?
Ba2' S4 Ba3 110(2) 6_556 6_556 ?
Ba2' S4 Ba3 110(2) 4_465 6_556 ?
Sn1 S4 Ba2 87.83(15) . 6_556 ?
Ba2' S4 Ba2 8(2) 6_556 6_556 ?
Ba2' S4 Ba2 90(2) 4_465 6_556 ?
Ba3 S4 Ba2 115.05(15) 6_556 6_556 ?
Sn1 S4 Ba2 87.83(15) . 4_465 ?
Ba2' S4 Ba2 90(2) 6_556 4_465 ?
Ba2' S4 Ba2 8(2) 4_465 4_465 ?
Ba3 S4 Ba2 115.05(15) 6_556 4_465 ?
Ba2 S4 Ba2 83.0(3) 6_556 4_465 ?
Sn1 S4 Ba4' 74.5(3) . . ?
Ba2' S4 Ba4' 77(2) 6_556 . ?
Ba2' S4 Ba4' 164(2) 4_465 . ?
Ba3 S4 Ba4' 86.4(7) 6_556 . ?
Ba2 S4 Ba4' 83.2(12) 6_556 . ?
Ba2 S4 Ba4' 157.9(9) 4_465 . ?
Sn1 S4 Ba4' 74.5(3) . 7_575 ?
Ba2' S4 Ba4' 164(2) 6_556 7_575 ?
Ba2' S4 Ba4' 77(2) 4_465 7_575 ?
Ba3 S4 Ba4' 86.4(7) 6_556 7_575 ?
Ba2 S4 Ba4' 157.9(9) 6_556 7_575 ?
Ba2 S4 Ba4' 83.2(12) 4_465 7_575 ?
Ba4' S4 Ba4' 104(2) . 7_575 ?
Sn1 S4 Ba4 75.01(11) . . ?
Ba2' S4 Ba4 87.2(18) 6_556 . ?
Ba2' S4 Ba4 165.0(7) 4_465 . ?
Ba3 S4 Ba4 81.88(12) 6_556 . ?
Ba2 S4 Ba4 93.49(19) 6_556 . ?
Ba2 S4 Ba4 162.63(18) 4_465 . ?
Ba4' S4 Ba4 10.3(11) . . ?
Ba4' S4 Ba4 94.6(13) 7_575 . ?
Sn1 S4 Ba4 75.01(11) . 7_575 ?
Ba2' S4 Ba4 165.0(7) 6_556 7_575 ?
Ba2' S4 Ba4 87.2(18) 4_465 7_575 ?
Ba3 S4 Ba4 81.88(12) 6_556 7_575 ?
Ba2 S4 Ba4 162.63(18) 6_556 7_575 ?
Ba2 S4 Ba4 93.49(19) 4_465 7_575 ?
Ba4' S4 Ba4 94.6(13) . 7_575 ?
Ba4' S4 Ba4 10.3(11) 7_575 7_575 ?
Ba4 S4 Ba4 84.8(3) . 7_575 ?
Sn2 S5 Ba4 93.10(13) 5_765 6_655 ?
Sn2 S5 Ba4' 88.6(5) 5_765 6_655 ?
Ba4 S5 Ba4' 11.0(11) 6_655 6_655 ?
Sn2 S5 Ba2 81.08(13) 5_765 . ?
Ba4 S5 Ba2 92.6(2) 6_655 . ?
Ba4' S5 Ba2 101.8(12) 6_655 . ?
Sn2 S5 Ba1 137.92(14) 5_765 . ?
Ba4 S5 Ba1 128.75(14) 6_655 . ?
Ba4' S5 Ba1 133.3(5) 6_655 . ?
Ba2 S5 Ba1 91.48(19) . . ?
Sn2 S5 Ba1 84.45(10) 5_765 2_764 ?
Ba4 S5 Ba1 90.65(16) 6_655 2_764 ?
Ba4' S5 Ba1 80.2(13) 6_655 2_764 ?
Ba2 S5 Ba1 165.32(14) . 2_764 ?
Ba1 S5 Ba1 97.62(9) . 2_764 ?
Sn2 S5 Ba2' 80.7(8) 5_765 . ?
Ba4 S5 Ba2' 100(2) 6_655 . ?
Ba4' S5 Ba2' 109(2) 6_655 . ?
Ba2 S5 Ba2' 7(2) . . ?
Ba1 S5 Ba2' 86.9(10) . . ?
Ba1 S5 Ba2' 162.2(18) 2_764 . ?
Sn1 S6 Ba1 159.38(18) . 6_556 ?
Sn1 S6 Ba2 89.14(15) . 6_556 ?
Ba1 S6 Ba2 91.03(12) 6_556 6_556 ?
Sn1 S6 Ba2' 89.0(6) . 6_556 ?
Ba1 S6 Ba2' 88.4(12) 6_556 6_556 ?
Ba2 S6 Ba2' 8(2) 6_556 6_556 ?
Sn1 S6 Ba3 84.84(12) . . ?
Ba1 S6 Ba3 115.53(12) 6_556 . ?
Ba2 S6 Ba3 97.8(2) 6_556 . ?
Ba2' S6 Ba3 106(2) 6_556 . ?
Sn1 S6 Ba2' 91.3(19) . . ?
Ba1 S6 Ba2' 81.9(18) 6_556 . ?
Ba2 S6 Ba2' 160.8(5) 6_556 . ?
Ba2' S6 Ba2' 153(2) 6_556 . ?
Ba3 S6 Ba2' 101.4(5) . . ?
Sn2 S7 Ba4' 115.7(12) . 5_765 ?
Sn2 S7 Ba2' 88.0(16) . 5_765 ?
Ba4' S7 Ba2' 105.2(12) 5_765 5_765 ?
Sn2 S7 Ba4 106.41(17) . 5_765 ?
Ba4' S7 Ba4 10.4(12) 5_765 5_765 ?
Ba2' S7 Ba4 101.2(13) 5_765 5_765 ?
Sn2 S7 Ba2 82.57(18) . 5_765 ?
Ba4' S7 Ba2 102.4(7) 5_765 5_765 ?
Ba2' S7 Ba2 8(2) 5_765 5_765 ?
Ba4 S7 Ba2 97.17(16) 5_765 5_765 ?
Sn2 S7 Ba1 84.73(11) . . ?
Ba4' S7 Ba1 85.9(6) 5_765 . ?
Ba2' S7 Ba1 168.6(6) 5_765 . ?
Ba4 S7 Ba1 89.27(11) 5_765 . ?
Ba2 S7 Ba1 166.95(18) 5_765 . ?
Sn2 S7 Ba1 140.31(14) . 2_764 ?
Ba4' S7 Ba1 103.8(12) 5_765 2_764 ?
Ba2' S7 Ba1 85(2) 5_765 2_764 ?
Ba4 S7 Ba1 113.27(15) 5_765 2_764 ?
Ba2 S7 Ba1 92.7(2) 5_765 2_764 ?
Ba1 S7 Ba1 95.21(9) . 2_764 ?
Sn2 S8 Ba4' 91.0(3) 2_764 1_655 ?
Sn2 S8 Ba3 141.27(17) 2_764 6_656 ?
Ba4' S8 Ba3 93.0(9) 1_655 6_656 ?
Sn2 S8 Ba4 90.00(12) 2_764 1_655 ?
Ba4' S8 Ba4 11.2(13) 1_655 1_655 ?
Ba3 S8 Ba4 86.82(12) 6_656 1_655 ?
Sn2 S8 Ba1 92.89(12) 2_764 . ?
Ba4' S8 Ba1 107.9(14) 1_655 . ?
Ba3 S8 Ba1 122.11(12) 6_656 . ?
Ba4 S8 Ba1 119.04(18) 1_655 . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.275
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.601
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1570819'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba12 S23 Sn4'
_chemical_formula_weight         2860.22

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'
Sn Sn -0.6537 1.4246 '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   ' p_1_21/n_1'

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

_cell_length_a                   13.406(5)
_cell_length_b                   12.423(6)
_cell_length_c                   26.849(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.820(3)
_cell_angle_gamma                90.00
_cell_volume                     4448(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10800
_cell_measurement_theta_min      2.0448
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4960
_exptl_absorpt_coefficient_mu    13.711
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5308
_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  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31978
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10080
_reflns_number_gt                9068
_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)+(0.0052P)²+322.9826P] 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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10080
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.002
_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 0.44212(5) 0.44106(6) 0.09213(3) 0.01420(14) Uani 1 1 d . . .
Ba2 Ba 0.58219(5) -0.47636(6) 0.41276(3) 0.01805(15) Uani 1 1 d . . .
Ba3 Ba 0.43316(5) 0.04582(6) 0.34135(3) 0.01792(15) Uani 1 1 d . . .
Ba4 Ba 0.69096(5) -0.17378(6) 0.34043(3) 0.01847(15) Uani 1 1 d . . .
Ba5 Ba 0.25056(6) 0.18198(7) 0.15254(3) 0.02083(16) Uani 1 1 d . . .
Ba6 Ba 0.56826(5) 1.00086(6) 0.16007(3) 0.01325(14) Uani 1 1 d . . .
Ba7 Ba 0.42692(6) -0.32679(6) 0.21241(3) 0.01739(15) Uani 1 1 d . . .
Ba8 Ba 0.7308(4) 0.6777(3) 0.09904(9) 0.0199(7) Uani 0.86(3) 1 d P . .
Ba9 Ba -0.06304(5) -0.16836(6) 0.22577(3) 0.01915(16) Uani 1 1 d . . .
Ba10 Ba 0.18927(7) -0.15751(7) 0.09825(3) 0.02798(19) Uani 1 1 d . . .
Ba11 Ba 0.44493(7) 0.82042(7) 0.00066(3) 0.02766(19) Uani 1 1 d . . .
Ba12 Ba -0.04792(7) 0.6707(3) -0.00576(15) 0.0191(7) Uani 0.904(15) 1 d P . .
Sn1 Sn 0.21914(6) -0.09320(6) 0.23993(3) 0.01209(15) Uani 1 1 d . . .
Sn2 Sn 0.22755(6) 0.60198(6) -0.01414(3) 0.01175(15) Uani 1 1 d . . .
Sn3 Sn 0.71900(6) -0.39427(6) 0.23556(3) 0.01093(15) Uani 1 1 d . . .
Sn4 Sn 0.77531(6) -0.60241(6) 0.51462(3) 0.01345(16) Uani 1 1 d . . .
S1 S 0.4822(2) 0.2374(2) 0.16670(12) 0.0182(6) Uani 1 1 d . . .
S2 S 0.5896(2) 0.2356(3) 0.11474(12) 0.0178(6) Uani 1 1 d . . .
S3 S 0.6128(2) 0.4971(3) 0.18058(12) 0.0218(7) Uani 1 1 d . . .
S4 S 0.3690(2) 0.6847(3) 0.09736(12) 0.0199(6) Uani 1 1 d . . .
S5 S 0.6979(2) -0.2066(2) 0.21985(12) 0.0196(6) Uani 1 1 d . . .
S6 S 0.6930(2) -0.4368(3) 0.31904(11) 0.0179(6) Uani 1 1 d . . .
S7 S 0.6150(2) 0.0642(3) 0.27931(13) 0.0212(6) Uani 1 1 d . . .
S8 S 0.2891(2) 0.4571(3) 0.17576(12) 0.0184(6) Uani 1 1 d . . .
S9 S 0.6089(2) 0.4585(3) 0.01947(12) 0.0233(7) Uani 1 1 d . . .
S10 S 0.4551(2) -0.1911(3) 0.31069(12) 0.0207(6) Uani 1 1 d . . .
S11 S 0.6213(2) -0.0085(3) 0.42301(11) 0.0188(6) Uani 1 1 d . . .
S12 S 0.3898(3) -0.4426(3) 0.47049(15) 0.0286(8) Uani 1 1 d . . .
S13 S 0.4723(3) -0.2544(3) 0.38305(13) 0.0267(7) Uani 1 1 d . . .
S14 S 0.3514(3) 0.0592(3) 0.44216(13) 0.0300(8) Uani 1 1 d . . .
S15 S 0.4063(2) -0.4918(2) 0.30994(12) 0.0182(6) Uani 1 1 d . . .
S16 S 0.8137(3) -0.5631(3) 0.43329(16) 0.0387(10) Uani 1 1 d . . .
S17 S 0.3176(2) 0.2196(3) 0.27113(13) 0.0210(6) Uani 1 1 d . . .
S18 S 0.5097(2) 0.7568(3) 0.11145(13) 0.0247(7) Uani 1 1 d . . .
S19 S 0.2923(3) 0.2913(3) 0.02509(15) 0.0289(8) Uani 1 1 d . . .
S20 S 0.5403(3) -0.7257(3) 0.39225(16) 0.0331(8) Uani 1 1 d . . .
S21 S 0.7053(3) -0.2903(3) 0.47624(14) 0.0285(8) Uani 1 1 d . . .
S22 S 0.3649(3) -0.0632(3) 0.20150(19) 0.0425(11) Uani 1 1 d . . .
S23 S 0.8831(4) -0.5067(3) 0.57267(17) 0.0460(12) Uani 1 1 d . . .
Ba8' Ba 0.696(5) 0.657(3) 0.0916(12) 0.037(8) Uani 0.13(3) 1 d P . .
Ba' Ba -0.0532(10) 0.638(2) -0.0229(10) 0.013(4) Uani 0.086(15) 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 S9 3.120(3) . ?
Ba1 S19 3.163(3) . ?
Ba1 S4 3.189(4) . ?
Ba1 S8 3.197(3) . ?
Ba1 S3 3.203(3) . ?
Ba1 S1 3.237(3) . ?
Ba1 S2 3.248(3) . ?
Ba1 S9 3.254(3) 3_665 ?
Ba1 Ba8' 4.33(7) . ?
Ba1 Ba7 4.3498(16) 1_565 ?
Ba1 Ba11 4.4515(17) 3_665 ?
Ba1 Ba5 4.5198(17) . ?
Ba2 S6 3.089(3) . ?
Ba2 S12 3.169(3) . ?
Ba2 S20 3.186(4) . ?
Ba2 S13 3.189(4) . ?
Ba2 S21 3.225(3) . ?
Ba2 S12 3.277(4) 3_646 ?
Ba2 S16 3.279(5) . ?
Ba2 S15 3.449(3) . ?
Ba2 Sn4 3.8985(14) . ?
Ba2 Ba10 4.2636(16) 2_545 ?
Ba2 Ba9 4.4041(17) 2_545 ?
Ba2 Ba4 4.539(2) . ?
Ba3 S14 3.026(4) . ?
Ba3 S10 3.078(4) . ?
Ba3 S7 3.097(3) . ?
Ba3 S17 3.166(3) . ?
Ba3 S8 3.167(3) 2_545 ?
Ba3 S11 3.241(3) . ?
Ba3 S20 3.404(4) 1_565 ?
Ba3 Ba' 4.29(3) 4_666 ?
Ba3 Ba4 4.4051(16) . ?
Ba3 Ba10 4.410(2) 2 ?
Ba3 Ba9 4.4184(18) 2 ?
Ba3 Ba12 4.784(3) 2_545 ?
Ba4 S10 3.189(3) . ?
Ba4 S11 3.229(3) . ?
Ba4 S2 3.264(3) 2_645 ?
Ba4 S5 3.274(4) . ?
Ba4 S6 3.318(4) . ?
Ba4 S13 3.404(4) . ?
Ba4 S3 3.471(4) 2_645 ?
Ba4 S7 3.483(4) . ?
Ba4 Sn3 3.9733(16) . ?
Ba4 Sn2 3.9867(17) 4_666 ?
Ba5 S13 3.144(4) 2 ?
Ba5 S1 3.166(3) . ?
Ba5 S15 3.245(3) 2 ?
Ba5 S17 3.253(4) . ?
Ba5 S10 3.408(3) 2 ?
Ba5 S8 3.503(4) . ?
Ba5 S22 3.598(4) . ?
Ba5 S23 3.643(5) 4 ?
Ba5 Sn4 3.8791(17) 4 ?
Ba5 Sn1 4.0079(17) 2 ?
Ba5 Ba10 4.510(2) . ?
Ba6 S22 3.149(4) 1_565 ?
Ba6 S1 3.169(3) 1_565 ?
Ba6 S2 3.184(4) 1_565 ?
Ba6 S16 3.197(4) 2_665 ?
Ba6 S23 3.239(4) 4_565 ?
Ba6 S6 3.285(3) 2_665 ?
Ba6 S7 3.295(4) 1_565 ?
Ba6 S18 3.362(4) . ?
Ba6 S5 3.417(3) 1_565 ?
Ba6 Sn3 4.0079(13) 2_665 ?
Ba6 Ba7 4.762(2) 1_565 ?
Ba6 Ba5 4.8030(17) 1_565 ?
Ba7 S4 3.111(3) 1_545 ?
Ba7 S10 3.122(3) . ?
Ba7 S18 3.204(4) 1_545 ?
Ba7 S8 3.350(4) 1_545 ?
Ba7 S15 3.359(3) . ?
Ba7 S22 3.384(5) . ?
Ba7 S17 3.401(4) 2_545 ?
Ba7 S3 3.487(4) 1_545 ?
Ba7 Sn3 3.9910(16) . ?
Ba7 Ba1 4.3498(16) 1_545 ?
Ba7 Ba5 4.5356(16) 2_545 ?
Ba7 Ba10 4.6890(15) . ?
Ba8 Ba8' 0.55(7) . ?
Ba8 S11 3.141(4) 2_655 ?
Ba8 S18 3.173(5) . ?
Ba8 S20 3.280(7) 2_665 ?
Ba8 S19 3.338(5) 3_665 ?
Ba8 S16 3.372(5) 2_665 ?
Ba8 S3 3.610(5) . ?
Ba8 S5 3.616(4) 1_565 ?
Ba8 Sn3 3.792(2) 1_565 ?
Ba8 Ba12 4.291(4) 1_655 ?
Ba8 Ba9 4.578(6) 1_665 ?
Ba8 Ba' 4.612(19) 1_655 ?
Ba9 S1 3.201(3) 2_545 ?
Ba9 S5 3.228(3) 1_455 ?
Ba9 S15 3.249(3) 2 ?
Ba9 S20 3.292(4) 2 ?
Ba9 S3 3.367(4) 2_545 ?
Ba9 S7 3.394(4) 2_545 ?
Ba9 S6 3.512(3) 2 ?
Ba9 S17 3.566(4) 2_545 ?
Ba9 Sn1 3.8775(16) . ?
Ba9 Ba2 4.4041(17) 2 ?
Ba9 Ba3 4.4184(18) 2_545 ?
Ba9 Ba8 4.578(6) 1_445 ?
Ba10 S4 3.108(3) 1_545 ?
Ba10 S20 3.228(4) 2 ?
Ba10 S12 3.355(4) 2 ?
Ba10 S21 3.368(4) 4 ?
Ba10 S23 3.428(5) 4 ?
Ba10 S15 3.549(4) 2 ?
Ba10 S22 3.644(6) . ?
Ba10 Sn1 3.8678(18) . ?
Ba10 Ba2 4.2636(16) 2 ?
Ba10 Ba3 4.410(2) 2_545 ?
Ba10 Ba11 4.5285(17) 1_545 ?
Ba11 S18 3.115(4) . ?
Ba11 S2 3.163(3) 3_665 ?
Ba11 S23 3.179(5) 4_565 ?
Ba11 S21 3.235(4) 4_565 ?
Ba11 S4 3.340(4) . ?
Ba11 S9 3.569(4) 3_665 ?
Ba11 Sn4 3.9327(17) 2_665 ?
Ba11 Sn2 3.9724(16) . ?
Ba11 Ba8' 4.45(5) . ?
Ba11 Ba1 4.4515(18) 3_665 ?
Ba11 Ba10 4.5285(17) 1_565 ?
Ba11 Ba11 4.701(3) 3_675 ?
Ba12 Ba' 0.61(3) . ?
Ba12 S13 3.199(4) 4_565 ?
Ba12 S14 3.296(4) 2 ?
Ba12 S19 3.298(4) 3_565 ?
Ba12 S20 3.300(6) 2_565 ?
Ba12 S11 3.362(3) 2 ?
Ba12 S14 3.399(6) 4_565 ?
Ba12 S12 3.523(5) 4_565 ?
Ba12 Sn2 3.819(2) . ?
Ba12 Ba' 4.11(2) 3_565 ?
Ba12 Ba8 4.291(4) 1_455 ?
Ba12 Ba12 4.433(7) 3_565 ?
Sn1 S22 2.331(4) . ?
Sn1 S8 2.362(3) 2_545 ?
Sn1 S17 2.389(3) 2_545 ?
Sn1 S15 2.398(3) 2 ?
Sn1 Ba5 4.0079(16) 2_545 ?
Sn2 S9 2.336(3) 3_665 ?
Sn2 S14 2.356(4) 2 ?
Sn2 S21 2.369(4) 4_565 ?
Sn2 S11 2.395(3) 4_565 ?
Sn2 Ba' 3.773(11) . ?
Sn2 Ba' 3.977(18) 3_565 ?
Sn2 Ba4 3.9867(17) 4_565 ?
Sn2 Ba8' 4.02(2) 3_665 ?
Sn3 S7 2.357(3) 2_645 ?
Sn3 S6 2.363(3) . ?
Sn3 S3 2.367(3) 1_545 ?
Sn3 S5 2.381(3) . ?
Sn3 Ba8 3.792(2) 1_545 ?
Sn3 Ba8' 3.90(3) 1_545 ?
Sn3 Ba6 4.0079(13) 2_635 ?
Sn4 S23 2.340(4) . ?
Sn4 S16 2.345(4) . ?
Sn4 S12 2.356(3) 3_646 ?
Sn4 S19 2.371(4) 4_656 ?
Sn4 Ba5 3.8791(17) 4_656 ?
Sn4 Ba11 3.9327(17) 2_635 ?
S1 S2 2.104(4) . ?
S1 Ba6 3.169(3) 1_545 ?
S1 Ba9 3.201(3) 2 ?
S2 Ba11 3.163(3) 3_665 ?
S2 Ba6 3.184(3) 1_545 ?
S2 Ba4 3.264(3) 2_655 ?
S3 Sn3 2.367(3) 1_565 ?
S3 Ba9 3.367(4) 2 ?
S3 Ba8' 3.38(3) . ?
S3 Ba4 3.471(4) 2_655 ?
S3 Ba7 3.487(4) 1_565 ?
S4 S18 2.089(5) . ?
S4 Ba10 3.108(3) 1_565 ?
S4 Ba7 3.111(3) 1_565 ?
S5 Ba9 3.228(3) 1_655 ?
S5 Ba6 3.417(3) 1_545 ?
S5 Ba8 3.616(4) 1_545 ?
S6 Ba6 3.285(3) 2_635 ?
S6 Ba9 3.512(3) 2_545 ?
S7 Sn3 2.357(3) 2_655 ?
S7 Ba6 3.295(4) 1_545 ?
S7 Ba9 3.394(4) 2 ?
S8 Sn1 2.362(3) 2 ?
S8 Ba3 3.167(3) 2 ?
S8 Ba7 3.350(4) 1_565 ?
S9 Sn2 2.336(3) 3_665 ?
S9 Ba1 3.254(3) 3_665 ?
S9 Ba8' 3.27(6) . ?
S9 Ba11 3.569(4) 3_665 ?
S10 S13 2.087(5) . ?
S10 Ba5 3.408(3) 2_545 ?
S11 Sn2 2.395(3) 4_666 ?
S11 Ba8 3.141(4) 2_645 ?
S11 Ba8' 3.25(3) 2_645 ?
S11 Ba' 3.30(2) 4_666 ?
S11 Ba12 3.362(3) 2_545 ?
S11 Ba' 3.440(13) 2_545 ?
S12 Sn4 2.356(3) 3_646 ?
S12 Ba2 3.277(4) 3_646 ?
S12 Ba10 3.355(4) 2_545 ?
S12 Ba12 3.523(5) 4_666 ?
S13 Ba' 2.960(15) 4_666 ?
S13 Ba5 3.144(4) 2_545 ?
S13 Ba12 3.199(4) 4_666 ?
S14 Sn2 2.356(4) 2_545 ?
S14 Ba' 2.88(3) 4_666 ?
S14 Ba12 3.296(4) 2_545 ?
S14 Ba12 3.399(6) 4_666 ?
S14 Ba' 3.433(17) 2_545 ?
S15 Sn1 2.398(3) 2_545 ?
S15 Ba5 3.245(3) 2_545 ?
S15 Ba9 3.249(3) 2_545 ?
S15 Ba10 3.549(4) 2_545 ?
S16 Ba6 3.197(4) 2_635 ?
S16 Ba8 3.372(6) 2_635 ?
S16 Ba8' 3.54(3) 2_635 ?
S17 Sn1 2.389(3) 2 ?
S17 Ba7 3.401(4) 2 ?
S17 Ba9 3.566(4) 2 ?
S18 Ba8' 2.89(4) . ?
S18 Ba7 3.204(4) 1_565 ?
S19 Sn4 2.371(4) 4 ?
S19 Ba8' 3.219(19) 3_665 ?
S19 Ba12 3.298(4) 3_565 ?
S19 Ba' 3.318(11) 3_565 ?
S19 Ba8 3.338(5) 3_665 ?
S20 Ba10 3.228(4) 2_545 ?
S20 Ba8 3.280(7) 2_635 ?
S20 Ba9 3.292(4) 2_545 ?
S20 Ba12 3.300(6) 2_535 ?
S20 Ba3 3.404(4) 1_545 ?
S21 Sn2 2.369(4) 4_666 ?
S21 Ba11 3.235(4) 4_666 ?
S21 Ba10 3.368(4) 4_656 ?
S22 Ba6 3.149(4) 1_545 ?
S23 Ba11 3.179(5) 4_666 ?
S23 Ba6 3.239(4) 4_666 ?
S23 Ba10 3.428(5) 4_656 ?
S23 Ba5 3.643(5) 4_656 ?
Ba8' S19 3.219(19) 3_665 ?
Ba8' S11 3.25(3) 2_655 ?
Ba8' S16 3.54(3) 2_665 ?
Ba8' Sn3 3.90(3) 1_565 ?
Ba8' Sn2 4.02(2) 3_665 ?
Ba8' Ba12 4.53(4) 1_655 ?
Ba' S14 2.88(3) 4_565 ?
Ba' S13 2.960(15) 4_565 ?
Ba' S11 3.30(2) 4_565 ?
Ba' S19 3.318(11) 3_565 ?
Ba' S14 3.433(17) 2 ?
Ba' S11 3.440(13) 2 ?
Ba' Ba' 3.87(3) 3_565 ?
Ba' Sn2 3.977(17) 3_565 ?
Ba' Ba12 4.11(2) 3_565 ?
Ba' Ba3 4.29(3) 4_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
S9 Ba1 S19 98.00(11) . . ?
S9 Ba1 S4 101.81(9) . . ?
S19 Ba1 S4 113.76(9) . . ?
S9 Ba1 S8 170.44(10) . . ?
S19 Ba1 S8 91.18(10) . . ?
S4 Ba1 S8 71.81(8) . . ?
S9 Ba1 S3 86.86(10) . . ?
S19 Ba1 S3 156.15(9) . . ?
S4 Ba1 S3 87.75(8) . . ?
S8 Ba1 S3 85.79(9) . . ?
S9 Ba1 S1 110.89(9) . . ?
S19 Ba1 S1 87.03(9) . . ?
S4 Ba1 S1 138.32(9) . . ?
S8 Ba1 S1 72.08(8) . . ?
S3 Ba1 S1 69.52(9) . . ?
S9 Ba1 S2 73.16(9) . . ?
S19 Ba1 S2 89.06(9) . . ?
S4 Ba1 S2 157.18(8) . . ?
S8 Ba1 S2 109.84(8) . . ?
S3 Ba1 S2 69.93(8) . . ?
S1 Ba1 S2 37.87(8) . . ?
S9 Ba1 S9 59.63(9) . 3_665 ?
S19 Ba1 S9 68.87(10) . 3_665 ?
S4 Ba1 S9 68.89(9) . 3_665 ?
S8 Ba1 S9 122.21(8) . 3_665 ?
S3 Ba1 S9 131.84(9) . 3_665 ?
S1 Ba1 S9 151.10(9) . 3_665 ?
S2 Ba1 S9 122.72(8) . 3_665 ?
S9 Ba1 Ba8' 48.9(3) . . ?
S19 Ba1 Ba8' 144.7(4) . . ?
S4 Ba1 Ba8' 70.0(2) . . ?
S8 Ba1 Ba8' 121.6(3) . . ?
S3 Ba1 Ba8' 50.6(5) . . ?
S1 Ba1 Ba8' 113.8(4) . . ?
S2 Ba1 Ba8' 91.3(3) . . ?
S9 Ba1 Ba8' 81.5(5) 3_665 . ?
S9 Ba1 Ba7 120.57(8) . 1_565 ?
S19 Ba1 Ba7 137.53(8) . 1_565 ?
S4 Ba1 Ba7 45.60(6) . 1_565 ?
S8 Ba1 Ba7 49.88(6) . 1_565 ?
S3 Ba1 Ba7 52.34(6) . 1_565 ?
S1 Ba1 Ba7 94.37(7) . 1_565 ?
S2 Ba1 Ba7 117.11(6) . 1_565 ?
S9 Ba1 Ba7 114.09(8) 3_665 1_565 ?
Ba8' Ba1 Ba7 71.8(2) . 1_565 ?
S9 Ba1 Ba11 52.76(7) . 3_665 ?
S19 Ba1 Ba11 58.99(8) . 3_665 ?
S4 Ba1 Ba11 147.22(6) . 3_665 ?
S8 Ba1 Ba11 135.84(6) . 3_665 ?
S3 Ba1 Ba11 108.40(7) . 3_665 ?
S1 Ba1 Ba11 74.42(7) . 3_665 ?
S2 Ba1 Ba11 45.25(6) . 3_665 ?
S9 Ba1 Ba11 79.40(7) 3_665 3_665 ?
Ba8' Ba1 Ba11 97.91(17) . 3_665 ?
Ba7 Ba1 Ba11 160.65(2) 1_565 3_665 ?
S9 Ba1 Ba5 137.99(8) . . ?
S19 Ba1 Ba5 55.53(8) . . ?
S4 Ba1 Ba5 118.13(7) . . ?
S8 Ba1 Ba5 50.51(6) . . ?
S3 Ba1 Ba5 106.14(7) . . ?
S1 Ba1 Ba5 44.46(6) . . ?
S2 Ba1 Ba5 74.37(7) . . ?
S9 Ba1 Ba5 121.97(7) 3_665 . ?
Ba8' Ba1 Ba5 156.4(5) . . ?
Ba7 Ba1 Ba5 97.73(3) 1_565 . ?
Ba11 Ba1 Ba5 85.36(4) 3_665 . ?
S6 Ba2 S12 149.33(10) . . ?
S6 Ba2 S20 96.02(10) . . ?
S12 Ba2 S20 94.31(10) . . ?
S6 Ba2 S13 84.64(9) . . ?
S12 Ba2 S13 68.28(10) . . ?
S20 Ba2 S13 136.77(10) . . ?
S6 Ba2 S21 93.07(10) . . ?
S12 Ba2 S21 92.59(11) . . ?
S20 Ba2 S21 149.31(10) . . ?
S13 Ba2 S21 73.21(9) . . ?
S6 Ba2 S12 144.10(9) . 3_646 ?
S12 Ba2 S12 65.98(11) . 3_646 ?
S20 Ba2 S12 82.41(10) . 3_646 ?
S13 Ba2 S12 120.66(9) . 3_646 ?
S21 Ba2 S12 73.24(10) . 3_646 ?
S6 Ba2 S16 70.36(9) . . ?
S12 Ba2 S16 139.89(10) . . ?
S20 Ba2 S16 81.76(11) . . ?
S13 Ba2 S16 137.01(10) . . ?
S21 Ba2 S16 73.85(11) . . ?
S12 Ba2 S16 73.95(9) 3_646 . ?
S6 Ba2 S15 72.73(9) . . ?
S12 Ba2 S15 82.79(10) . . ?
S20 Ba2 S15 73.36(9) . . ?
S13 Ba2 S15 65.60(8) . . ?
S21 Ba2 S15 137.25(8) . . ?
S12 Ba2 S15 138.71(9) 3_646 . ?
S16 Ba2 S15 132.44(10) . . ?
S6 Ba2 Sn4 107.18(7) . . ?
S12 Ba2 Sn4 103.04(8) . . ?
S20 Ba2 Sn4 79.84(8) . . ?
S13 Ba2 Sn4 141.24(7) . . ?
S21 Ba2 Sn4 69.47(7) . . ?
S12 Ba2 Sn4 37.07(6) 3_646 . ?
S16 Ba2 Sn4 36.88(7) . . ?
S15 Ba2 Sn4 152.95(6) . . ?
S6 Ba2 Ba10 120.36(6) . 2_545 ?
S12 Ba2 Ba10 51.11(8) . 2_545 ?
S20 Ba2 Ba10 48.75(8) . 2_545 ?
S13 Ba2 Ba10 93.99(8) . 2_545 ?
S21 Ba2 Ba10 143.36(8) . 2_545 ?
S12 Ba2 Ba10 85.33(7) 3_646 2_545 ?
S16 Ba2 Ba10 128.68(9) . 2_545 ?
S15 Ba2 Ba10 53.55(6) . 2_545 ?
Sn4 Ba2 Ba10 109.76(3) . 2_545 ?
S6 Ba2 Ba9 52.40(6) . 2_545 ?
S12 Ba2 Ba9 120.26(8) . 2_545 ?
S20 Ba2 Ba9 48.19(8) . 2_545 ?
S13 Ba2 Ba9 105.73(7) . 2_545 ?
S21 Ba2 Ba9 144.82(8) . 2_545 ?
S12 Ba2 Ba9 129.25(8) 3_646 2_545 ?
S16 Ba2 Ba9 86.39(8) . 2_545 ?
S15 Ba2 Ba9 46.95(6) . 2_545 ?
Sn4 Ba2 Ba9 110.65(3) . 2_545 ?
Ba10 Ba2 Ba9 71.30(2) 2_545 2_545 ?
S6 Ba2 Ba4 46.96(6) . . ?
S12 Ba2 Ba4 114.37(7) . . ?
S20 Ba2 Ba4 142.17(8) . . ?
S13 Ba2 Ba4 48.49(7) . . ?
S21 Ba2 Ba4 57.53(7) . . ?
S12 Ba2 Ba4 130.75(7) 3_646 . ?
S16 Ba2 Ba4 90.25(8) . . ?
S15 Ba2 Ba4 85.80(6) . . ?
Sn4 Ba2 Ba4 114.42(3) . . ?
Ba10 Ba2 Ba4 135.76(3) 2_545 . ?
Ba9 Ba2 Ba4 94.64(4) 2_545 . ?
S14 Ba3 S10 110.18(11) . . ?
S14 Ba3 S7 148.56(10) . . ?
S10 Ba3 S7 79.93(9) . . ?
S14 Ba3 S17 107.17(10) . . ?
S10 Ba3 S17 123.16(9) . . ?
S7 Ba3 S17 89.64(9) . . ?
S14 Ba3 S8 74.22(9) . 2_545 ?
S10 Ba3 S8 75.07(9) . 2_545 ?
S7 Ba3 S8 136.73(9) . 2_545 ?
S17 Ba3 S8 75.79(9) . 2_545 ?
S14 Ba3 S11 74.57(9) . . ?
S10 Ba3 S11 83.87(8) . . ?
S7 Ba3 S11 77.18(9) . . ?
S17 Ba3 S11 147.67(9) . . ?
S8 Ba3 S11 133.01(9) 2_545 . ?
S14 Ba3 S20 76.78(11) . 1_565 ?
S10 Ba3 S20 148.94(9) . 1_565 ?
S7 Ba3 S20 80.28(10) . 1_565 ?
S17 Ba3 S20 80.31(10) . 1_565 ?
S8 Ba3 S20 134.51(9) 2_545 1_565 ?
S11 Ba3 S20 68.52(9) . 1_565 ?
S14 Ba3 Ba' 42.0(2) . 4_666 ?
S10 Ba3 Ba' 73.81(18) . 4_666 ?
S7 Ba3 Ba' 121.88(19) . 4_666 ?
S17 Ba3 Ba' 147.69(19) . 4_666 ?
S8 Ba3 Ba' 84.05(16) 2_545 4_666 ?
S11 Ba3 Ba' 49.54(17) . 4_666 ?
S20 Ba3 Ba' 97.05(17) 1_565 4_666 ?
S14 Ba3 Ba4 113.24(8) . . ?
S10 Ba3 Ba4 46.38(6) . . ?
S7 Ba3 Ba4 51.83(7) . . ?
S17 Ba3 Ba4 139.10(7) . . ?
S8 Ba3 Ba4 120.73(7) 2_545 . ?
S11 Ba3 Ba4 46.97(6) . . ?
S20 Ba3 Ba4 102.65(8) 1_565 . ?
Ba' Ba3 Ba4 73.09(18) 4_666 . ?
S14 Ba3 Ba10 56.15(8) . 2 ?
S10 Ba3 Ba10 161.19(7) . 2 ?
S7 Ba3 Ba10 118.60(7) . 2 ?
S17 Ba3 Ba10 58.07(7) . 2 ?
S8 Ba3 Ba10 87.95(6) 2_545 2 ?
S11 Ba3 Ba10 102.60(6) . 2 ?
S20 Ba3 Ba10 46.63(7) 1_565 2 ?
Ba' Ba3 Ba10 96.77(18) 4_666 2 ?
Ba4 Ba3 Ba10 147.26(3) . 2 ?
S14 Ba3 Ba9 120.93(9) . 2 ?
S10 Ba3 Ba9 127.37(7) . 2 ?
S7 Ba3 Ba9 49.99(7) . 2 ?
S17 Ba3 Ba9 53.02(7) . 2 ?
S8 Ba3 Ba9 128.65(6) 2_545 2 ?
S11 Ba3 Ba9 97.54(6) . 2 ?
S20 Ba3 Ba9 47.63(7) 1_565 2 ?
Ba' Ba3 Ba9 142.16(15) 4_666 2 ?
Ba4 Ba3 Ba9 98.83(4) . 2 ?
Ba10 Ba3 Ba9 69.83(4) 2 2 ?
S14 Ba3 Ba12 42.99(8) . 2_545 ?
S10 Ba3 Ba12 121.76(8) . 2_545 ?
S7 Ba3 Ba12 105.98(7) . 2_545 ?
S17 Ba3 Ba12 114.86(8) . 2_545 ?
S8 Ba3 Ba12 117.16(6) 2_545 2_545 ?
S11 Ba3 Ba12 44.58(6) . 2_545 ?
S20 Ba3 Ba12 43.61(9) 1_565 2_545 ?
Ba' Ba3 Ba12 53.59(18) 4_666 2_545 ?
Ba4 Ba3 Ba12 91.54(3) . 2_545 ?
Ba10 Ba3 Ba12 59.10(4) 2 2_545 ?
Ba9 Ba3 Ba12 90.72(6) 2 2_545 ?
S10 Ba4 S11 82.32(8) . . ?
S10 Ba4 S2 154.53(9) . 2_645 ?
S11 Ba4 S2 106.18(8) . 2_645 ?
S10 Ba4 S5 82.59(8) . . ?
S11 Ba4 S5 142.89(8) . . ?
S2 Ba4 S5 101.93(8) 2_645 . ?
S10 Ba4 S6 85.18(8) . . ?
S11 Ba4 S6 138.88(8) . . ?
S2 Ba4 S6 72.60(8) 2_645 . ?
S5 Ba4 S6 72.82(8) . . ?
S10 Ba4 S13 36.73(9) . . ?
S11 Ba4 S13 68.75(9) . . ?
S2 Ba4 S13 123.31(9) 2_645 . ?
S5 Ba4 S13 114.06(8) . . ?
S6 Ba4 S13 77.94(8) . . ?
S10 Ba4 S3 138.52(8) . 2_645 ?
S11 Ba4 S3 89.95(9) . 2_645 ?
S2 Ba4 S3 66.50(8) 2_645 2_645 ?
S5 Ba4 S3 79.48(8) . 2_645 ?
S6 Ba4 S3 123.66(8) . 2_645 ?
S13 Ba4 S3 158.04(9) . 2_645 ?
S10 Ba4 S7 72.79(8) . . ?
S11 Ba4 S7 72.09(8) . . ?
S2 Ba4 S7 132.54(8) 2_645 . ?
S5 Ba4 S7 71.10(8) . . ?
S6 Ba4 S7 139.60(8) . . ?
S13 Ba4 S7 100.81(8) . . ?
S3 Ba4 S7 66.08(8) 2_645 . ?
S10 Ba4 Sn3 86.49(6) . . ?
S11 Ba4 Sn3 168.48(6) . . ?
S2 Ba4 Sn3 82.94(6) 2_645 . ?
S5 Ba4 Sn3 36.79(6) . . ?
S6 Ba4 Sn3 36.43(5) . . ?
S13 Ba4 Sn3 100.48(7) . . ?
S3 Ba4 Sn3 100.30(7) 2_645 . ?
S7 Ba4 Sn3 107.19(7) . . ?
S10 Ba4 Sn2 106.30(6) . 4_666 ?
S11 Ba4 Sn2 36.92(5) . 4_666 ?
S2 Ba4 Sn2 72.50(6) 2_645 4_666 ?
S5 Ba4 Sn2 169.55(6) . 4_666 ?
S6 Ba4 Sn2 112.80(6) . 4_666 ?
S13 Ba4 Sn2 76.18(6) . 4_666 ?
S3 Ba4 Sn2 90.13(6) 2_645 4_666 ?
S7 Ba4 Sn2 105.82(6) . 4_666 ?
Sn3 Ba4 Sn2 146.85(3) . 4_666 ?
S10 Ba4 Ba3 44.32(6) . . ?
S11 Ba4 Ba3 47.21(6) . . ?
S2 Ba4 Ba3 152.86(6) 2_645 . ?
S5 Ba4 Ba3 100.58(6) . . ?
S6 Ba4 Ba3 129.14(6) . . ?
S13 Ba4 Ba3 58.50(7) . . ?
S3 Ba4 Ba3 103.31(7) 2_645 . ?
S7 Ba4 Ba3 44.35(5) . . ?
Sn3 Ba4 Ba3 124.16(3) . . ?
Sn2 Ba4 Ba3 82.80(2) 4_666 . ?
S10 Ba4 Ba2 72.42(6) . . ?
S11 Ba4 Ba2 96.04(7) . . ?
S2 Ba4 Ba2 82.71(6) 2_645 . ?
S5 Ba4 Ba2 111.26(6) . . ?
S6 Ba4 Ba2 42.89(6) . . ?
S13 Ba4 Ba2 44.56(6) . . ?
S3 Ba4 Ba2 149.06(5) 2_645 . ?
S7 Ba4 Ba2 144.42(6) . . ?
Sn3 Ba4 Ba2 77.87(4) . . ?
Sn2 Ba4 Ba2 77.24(3) 4_666 . ?
Ba3 Ba4 Ba2 102.95(3) . . ?
S13 Ba5 S1 150.71(9) 2 . ?
S13 Ba5 S15 68.63(9) 2 2 ?
S1 Ba5 S15 140.02(8) . 2 ?
S13 Ba5 S17 114.89(9) 2 . ?
S1 Ba5 S17 71.40(8) . . ?
S15 Ba5 S17 85.14(8) 2 . ?
S13 Ba5 S10 36.87(9) 2 2 ?
S1 Ba5 S10 132.60(9) . 2 ?
S15 Ba5 S10 69.45(8) 2 2 ?
S17 Ba5 S10 78.53(8) . 2 ?
S13 Ba5 S8 85.84(9) 2 . ?
S1 Ba5 S8 68.96(8) . . ?
S15 Ba5 S8 133.04(8) 2 . ?
S17 Ba5 S8 70.39(8) . . ?
S10 Ba5 S8 66.80(8) 2 . ?
S13 Ba5 S22 132.87(10) 2 . ?
S1 Ba5 S22 76.34(9) . . ?
S15 Ba5 S22 65.74(8) 2 . ?
S17 Ba5 S22 72.48(10) . . ?
S10 Ba5 S22 127.82(8) 2 . ?
S8 Ba5 S22 135.32(10) . . ?
S13 Ba5 S23 118.47(9) 2 4 ?
S1 Ba5 S23 70.71(9) . 4 ?
S15 Ba5 S23 98.94(11) 2 4 ?
S17 Ba5 S23 124.00(8) . 4 ?
S10 Ba5 S23 154.74(9) 2 4 ?
S8 Ba5 S23 128.02(10) . 4 ?
S22 Ba5 S23 59.59(10) . 4 ?
S13 Ba5 Sn4 86.83(7) 2 4 ?
S1 Ba5 Sn4 89.56(6) . 4 ?
S15 Ba5 Sn4 104.34(6) 2 4 ?
S17 Ba5 Sn4 158.28(7) . 4 ?
S10 Ba5 Sn4 122.99(6) 2 4 ?
S8 Ba5 Sn4 113.15(6) . 4 ?
S22 Ba5 Sn4 93.36(8) . 4 ?
S23 Ba5 Sn4 36.08(6) 4 4 ?
S13 Ba5 Sn1 93.87(7) 2 2 ?
S1 Ba5 Sn1 74.65(6) . 2 ?
S15 Ba5 Sn1 105.16(7) 2 2 ?
S17 Ba5 Sn1 36.58(6) . 2 ?
S10 Ba5 Sn1 59.65(6) 2 2 ?
S8 Ba5 Sn1 35.87(5) . 2 ?
S22 Ba5 Sn1 108.56(9) . 2 ?
S23 Ba5 Sn1 145.15(7) 4 2 ?
Sn4 Ba5 Sn1 148.54(3) 4 2 ?
S13 Ba5 Ba10 90.02(7) 2 . ?
S1 Ba5 Ba10 112.74(6) . . ?
S15 Ba5 Ba10 51.37(6) 2 . ?
S17 Ba5 Ba10 118.29(6) . . ?
S10 Ba5 Ba10 113.59(6) 2 . ?
S8 Ba5 Ba10 171.32(6) . . ?
S22 Ba5 Ba10 51.94(9) . . ?
S23 Ba5 Ba10 48.29(8) 4 . ?
Sn4 Ba5 Ba10 58.91(2) 4 . ?
Sn1 Ba5 Ba10 152.40(3) 2 . ?
S13 Ba5 Ba1 105.61(7) 2 . ?
S1 Ba5 Ba1 45.74(6) . . ?
S15 Ba5 Ba1 174.22(6) 2 . ?
S17 Ba5 Ba1 97.94(6) . . ?
S10 Ba5 Ba1 106.27(7) 2 . ?
S8 Ba5 Ba1 44.78(5) . . ?
S22 Ba5 Ba1 119.82(7) . . ?
S23 Ba5 Ba1 83.43(9) 4 . ?
Sn4 Ba5 Ba1 74.47(3) 4 . ?
Sn1 Ba5 Ba1 75.08(3) 2 . ?
Ba10 Ba5 Ba1 129.89(3) . . ?
S22 Ba6 S1 83.19(10) 1_565 1_565 ?
S22 Ba6 S2 118.75(10) 1_565 1_565 ?
S1 Ba6 S2 38.69(8) 1_565 1_565 ?
S22 Ba6 S16 136.81(13) 1_565 2_665 ?
S1 Ba6 S16 119.11(10) 1_565 2_665 ?
S2 Ba6 S16 81.79(10) 1_565 2_665 ?
S22 Ba6 S23 68.56(14) 1_565 4_565 ?
S1 Ba6 S23 76.31(9) 1_565 4_565 ?
S2 Ba6 S23 78.14(10) 1_565 4_565 ?
S16 Ba6 S23 80.87(14) 2_665 4_565 ?
S22 Ba6 S6 149.59(11) 1_565 2_665 ?
S1 Ba6 S6 97.21(8) 1_565 2_665 ?
S2 Ba6 S6 74.07(8) 1_565 2_665 ?
S16 Ba6 S6 69.00(10) 2_665 2_665 ?
S23 Ba6 S6 141.27(12) 4_565 2_665 ?
S22 Ba6 S7 78.65(11) 1_565 1_565 ?
S1 Ba6 S7 76.01(8) 1_565 1_565 ?
S2 Ba6 S7 97.87(8) 1_565 1_565 ?
S16 Ba6 S7 139.53(11) 2_665 1_565 ?
S23 Ba6 S7 139.02(11) 4_565 1_565 ?
S6 Ba6 S7 72.04(7) 2_665 1_565 ?
S22 Ba6 S18 74.51(11) 1_565 . ?
S1 Ba6 S18 141.83(8) 1_565 . ?
S2 Ba6 S18 134.75(9) 1_565 . ?
S16 Ba6 S18 65.55(10) 2_665 . ?
S23 Ba6 S18 66.88(9) 4_565 . ?
S6 Ba6 S18 117.65(8) 2_665 . ?
S7 Ba6 S18 127.35(9) 1_565 . ?
S22 Ba6 S5 93.49(10) 1_565 1_565 ?
S1 Ba6 S5 147.56(8) 1_565 1_565 ?
S2 Ba6 S5 144.02(8) 1_565 1_565 ?
S16 Ba6 S5 84.96(11) 2_665 1_565 ?
S23 Ba6 S5 132.31(9) 4_565 1_565 ?
S6 Ba6 S5 69.96(8) 2_665 1_565 ?
S7 Ba6 S5 71.71(8) 1_565 1_565 ?
S18 Ba6 S5 65.78(8) . 1_565 ?
S22 Ba6 Sn3 114.53(10) 1_565 2_665 ?
S1 Ba6 Sn3 84.06(6) 1_565 2_665 ?
S2 Ba6 Sn3 83.36(6) 1_565 2_665 ?
S16 Ba6 Sn3 104.79(9) 2_665 2_665 ?
S23 Ba6 Sn3 159.72(8) 4_565 2_665 ?
S6 Ba6 Sn3 36.11(5) 2_665 2_665 ?
S7 Ba6 Sn3 36.02(5) 1_565 2_665 ?
S18 Ba6 Sn3 133.32(6) . 2_665 ?
S5 Ba6 Sn3 67.95(6) 1_565 2_665 ?
S22 Ba6 Ba7 45.18(8) 1_565 1_565 ?
S1 Ba6 Ba7 128.18(7) 1_565 1_565 ?
S2 Ba6 Ba7 161.73(6) 1_565 1_565 ?
S16 Ba6 Ba7 105.21(8) 2_665 1_565 ?
S23 Ba6 Ba7 86.23(9) 4_565 1_565 ?
S6 Ba6 Ba7 124.14(6) 2_665 1_565 ?
S7 Ba6 Ba7 87.69(6) 1_565 1_565 ?
S18 Ba6 Ba7 42.23(7) . 1_565 ?
S5 Ba6 Ba7 54.22(6) 1_565 1_565 ?
Sn3 Ba6 Ba7 110.35(3) 2_665 1_565 ?
S22 Ba6 Ba5 48.51(8) 1_565 1_565 ?
S1 Ba6 Ba5 40.67(6) 1_565 1_565 ?
S2 Ba6 Ba5 70.64(6) 1_565 1_565 ?
S16 Ba6 Ba5 126.20(9) 2_665 1_565 ?
S23 Ba6 Ba5 49.30(9) 4_565 1_565 ?
S6 Ba6 Ba5 137.82(6) 2_665 1_565 ?
S7 Ba6 Ba5 90.54(6) 1_565 1_565 ?
S18 Ba6 Ba5 103.59(6) . 1_565 ?
S5 Ba6 Ba5 141.25(6) 1_565 1_565 ?
Sn3 Ba6 Ba5 116.25(3) 2_665 1_565 ?
Ba7 Ba6 Ba5 92.02(3) 1_565 1_565 ?
S4 Ba7 S10 144.20(9) 1_545 . ?
S4 Ba7 S18 38.59(9) 1_545 1_545 ?
S10 Ba7 S18 121.15(10) . 1_545 ?
S4 Ba7 S8 70.75(8) 1_545 1_545 ?
S10 Ba7 S8 134.19(8) . 1_545 ?
S18 Ba7 S8 103.85(9) 1_545 1_545 ?
S4 Ba7 S15 140.37(8) 1_545 . ?
S10 Ba7 S15 71.52(9) . . ?
S18 Ba7 S15 156.96(9) 1_545 . ?
S8 Ba7 S15 69.73(8) 1_545 . ?
S4 Ba7 S22 80.51(11) 1_545 . ?
S10 Ba7 S22 63.77(11) . . ?
S18 Ba7 S22 73.51(10) 1_545 . ?
S8 Ba7 S22 128.82(10) 1_545 . ?
S15 Ba7 S22 128.25(10) . . ?
S4 Ba7 S17 88.53(8) 1_545 2_545 ?
S10 Ba7 S17 80.45(8) . 2_545 ?
S18 Ba7 S17 118.43(8) 1_545 2_545 ?
S8 Ba7 S17 70.37(8) 1_545 2_545 ?
S15 Ba7 S17 81.12(8) . 2_545 ?
S22 Ba7 S17 67.39(8) . 2_545 ?
S4 Ba7 S3 84.16(8) 1_545 1_545 ?
S10 Ba7 S3 121.19(8) . 1_545 ?
S18 Ba7 S3 71.25(9) 1_545 1_545 ?
S8 Ba7 S3 79.15(8) 1_545 1_545 ?
S15 Ba7 S3 85.73(8) . 1_545 ?
S22 Ba7 S3 139.58(9) . 1_545 ?
S17 Ba7 S3 149.37(8) 2_545 1_545 ?
S4 Ba7 Sn3 107.85(6) 1_545 . ?
S10 Ba7 Sn3 87.09(6) . . ?
S18 Ba7 Sn3 77.36(6) 1_545 . ?
S8 Ba7 Sn3 112.37(6) 1_545 . ?
S15 Ba7 Sn3 84.68(6) . . ?
S22 Ba7 Sn3 116.44(7) . . ?
S17 Ba7 Sn3 163.48(6) 2_545 . ?
S3 Ba7 Sn3 36.11(5) 1_545 . ?
S4 Ba7 Ba1 47.09(6) 1_545 1_545 ?
S10 Ba7 Ba1 167.12(6) . 1_545 ?
S18 Ba7 Ba1 62.65(7) 1_545 1_545 ?
S8 Ba7 Ba1 46.88(6) 1_545 1_545 ?
S15 Ba7 Ba1 100.84(7) . 1_545 ?
S22 Ba7 Ba1 127.37(9) . 1_545 ?
S17 Ba7 Ba1 109.10(6) 2_545 1_545 ?
S3 Ba7 Ba1 46.65(5) 1_545 1_545 ?
Sn3 Ba7 Ba1 81.79(2) . 1_545 ?
S4 Ba7 Ba5 133.96(7) 1_545 2_545 ?
S10 Ba7 Ba5 48.67(6) . 2_545 ?
S18 Ba7 Ba5 157.41(7) 1_545 2_545 ?
S8 Ba7 Ba5 86.32(6) 1_545 2_545 ?
S15 Ba7 Ba5 45.58(6) . 2_545 ?
S22 Ba7 Ba5 84.36(7) . 2_545 ?
S17 Ba7 Ba5 45.68(6) 2_545 2_545 ?
S3 Ba7 Ba5 131.07(6) 1_545 2_545 ?
Sn3 Ba7 Ba5 117.81(3) . 2_545 ?
Ba1 Ba7 Ba5 132.64(3) 1_545 2_545 ?
S4 Ba7 Ba10 41.03(6) 1_545 . ?
S10 Ba7 Ba10 109.04(7) . . ?
S18 Ba7 Ba10 64.68(6) 1_545 . ?
S8 Ba7 Ba10 81.34(6) 1_545 . ?
S15 Ba7 Ba10 132.78(6) . . ?
S22 Ba7 Ba10 50.56(9) . . ?
S17 Ba7 Ba10 53.77(6) 2_545 . ?
S3 Ba7 Ba10 125.19(6) 1_545 . ?
Sn3 Ba7 Ba10 141.89(3) . . ?
Ba1 Ba7 Ba10 83.80(3) 1_545 . ?
Ba5 Ba7 Ba10 97.76(3) 2_545 . ?
Ba8' Ba8 S11 96.4(15) . 2_655 ?
Ba8' Ba8 S18 54.5(13) . . ?
S11 Ba8 S18 149.5(2) 2_655 . ?
Ba8' Ba8 S20 161.2(14) . 2_665 ?
S11 Ba8 S20 71.29(13) 2_655 2_665 ?
S18 Ba8 S20 139.14(16) . 2_665 ?
Ba8' Ba8 S19 72.9(16) . 3_665 ?
S11 Ba8 S19 83.87(10) 2_655 3_665 ?
S18 Ba8 S19 94.36(13) . 3_665 ?
S20 Ba8 S19 91.17(13) 2_665 3_665 ?
Ba8' Ba8 S16 103.6(16) . 2_665 ?
S11 Ba8 S16 138.87(15) 2_655 2_665 ?
S18 Ba8 S16 65.68(10) . 2_665 ?
S20 Ba8 S16 79.00(15) 2_665 2_665 ?
S19 Ba8 S16 68.70(9) 3_665 2_665 ?
Ba8' Ba8 S3 61.3(16) . . ?
S11 Ba8 S3 88.89(11) 2_655 . ?
S18 Ba8 S3 69.94(12) . . ?
S20 Ba8 S3 130.42(13) 2_665 . ?
S19 Ba8 S3 132.5(2) 3_665 . ?
S16 Ba8 S3 132.24(11) 2_665 . ?
Ba8' Ba8 S5 109.5(14) . 1_565 ?
S11 Ba8 S5 126.77(12) 2_655 1_565 ?
S18 Ba8 S5 65.30(9) . 1_565 ?
S20 Ba8 S5 89.37(16) 2_665 1_565 ?
S19 Ba8 S5 147.39(10) 3_665 1_565 ?
S16 Ba8 S5 79.44(11) 2_665 1_565 ?
S3 Ba8 S5 66.55(8) . 1_565 ?
Ba8' Ba8 Sn3 96.9(16) . 1_565 ?
S11 Ba8 Sn3 95.61(7) 2_655 1_565 ?
S18 Ba8 Sn3 80.81(8) . 1_565 ?
S20 Ba8 Sn3 98.50(14) 2_665 1_565 ?
S19 Ba8 Sn3 169.6(2) 3_665 1_565 ?
S16 Ba8 Sn3 116.76(10) 2_665 1_565 ?
S3 Ba8 Sn3 37.19(5) . 1_565 ?
S5 Ba8 Sn3 37.41(6) 1_565 1_565 ?
Ba8' Ba8 Ba12 111.7(14) . 1_655 ?
S11 Ba8 Ba12 50.96(8) 2_655 1_655 ?
S18 Ba8 Ba12 142.23(9) . 1_655 ?
S20 Ba8 Ba12 49.50(10) 2_665 1_655 ?
S19 Ba8 Ba12 49.31(8) 3_665 1_655 ?
S16 Ba8 Ba12 88.10(10) 2_665 1_655 ?
S3 Ba8 Ba12 139.44(9) . 1_655 ?
S5 Ba8 Ba12 138.74(19) 1_565 1_655 ?
Sn3 Ba8 Ba12 136.76(11) 1_565 1_655 ?
Ba8' Ba8 Ba9 152.4(15) . 1_665 ?
S11 Ba8 Ba9 95.91(13) 2_655 1_665 ?
S18 Ba8 Ba9 107.01(10) . 1_665 ?
S20 Ba8 Ba9 45.95(10) 2_665 1_665 ?
S19 Ba8 Ba9 132.98(16) 3_665 1_665 ?
S16 Ba8 Ba9 82.55(14) 2_665 1_665 ?
S3 Ba8 Ba9 94.45(8) . 1_665 ?
S5 Ba8 Ba9 44.49(8) 1_565 1_665 ?
Sn3 Ba8 Ba9 57.41(6) 1_565 1_665 ?
Ba12 Ba8 Ba9 95.20(13) 1_655 1_665 ?
Ba8' Ba8 Ba' 105.2(15) . 1_655 ?
S11 Ba8 Ba' 48.23(19) 2_655 1_655 ?
S18 Ba8 Ba' 140.2(2) . 1_655 ?
S20 Ba8 Ba' 55.9(4) 2_665 1_655 ?
S19 Ba8 Ba' 46.0(2) 3_665 1_655 ?
S16 Ba8 Ba' 91.5(2) 2_665 1_655 ?
S3 Ba8 Ba' 135.2(3) . 1_655 ?
S5 Ba8 Ba' 145.3(4) 1_565 1_655 ?
Sn3 Ba8 Ba' 138.75(19) 1_565 1_655 ?
Ba12 Ba8 Ba' 6.7(3) 1_655 1_655 ?
Ba9 Ba8 Ba' 101.4(4) 1_665 1_655 ?
S1 Ba9 S5 103.55(8) 2_545 1_455 ?
S1 Ba9 S15 110.07(8) 2_545 2 ?
S5 Ba9 S15 138.89(8) 1_455 2 ?
S1 Ba9 S20 137.15(9) 2_545 2 ?
S5 Ba9 S20 96.26(9) 1_455 2 ?
S15 Ba9 S20 74.72(9) 2 2 ?
S1 Ba9 S3 67.92(8) 2_545 2_545 ?
S5 Ba9 S3 81.70(8) 1_455 2_545 ?
S15 Ba9 S3 89.49(9) 2 2_545 ?
S20 Ba9 S3 153.61(9) 2 2_545 ?
S1 Ba9 S7 74.20(8) 2_545 2_545 ?
S5 Ba9 S7 69.84(8) 1_455 2_545 ?
S15 Ba9 S7 141.74(8) 2 2_545 ?
S20 Ba9 S7 77.76(9) 2 2_545 ?
S3 Ba9 S7 124.91(8) 2_545 2_545 ?
S1 Ba9 S6 136.00(8) 2_545 2 ?
S5 Ba9 S6 69.39(8) 1_455 2 ?
S15 Ba9 S6 70.07(8) 2 2 ?
S20 Ba9 S6 86.49(9) 2 2 ?
S3 Ba9 S6 68.08(8) 2_545 2 ?
S7 Ba9 S6 134.05(8) 2_545 2 ?
S1 Ba9 S17 66.98(8) 2_545 2_545 ?
S5 Ba9 S17 148.55(8) 1_455 2_545 ?
S15 Ba9 S17 69.36(8) 2 2_545 ?
S20 Ba9 S17 76.28(9) 2 2_545 ?
S3 Ba9 S17 118.23(8) 2_545 2_545 ?
S7 Ba9 S17 78.71(8) 2_545 2_545 ?
S6 Ba9 S17 138.79(8) 2 2_545 ?
S1 Ba9 Sn1 76.22(6) 2_545 . ?
S5 Ba9 Sn1 173.82(6) 1_455 . ?
S15 Ba9 Sn1 38.06(5) 2 . ?
S20 Ba9 Sn1 87.82(7) 2 . ?
S3 Ba9 Sn1 92.58(6) 2_545 . ?
S7 Ba9 Sn1 115.71(6) 2_545 . ?
S6 Ba9 Sn1 106.36(6) 2 . ?
S17 Ba9 Sn1 37.14(6) 2_545 . ?
S1 Ba9 Ba2 160.95(6) 2_545 2 ?
S5 Ba9 Ba2 93.76(6) 1_455 2 ?
S15 Ba9 Ba2 50.88(5) 2 2 ?
S20 Ba9 Ba2 46.17(7) 2 2 ?
S3 Ba9 Ba2 107.52(7) 2_545 2 ?
S7 Ba9 Ba2 120.13(6) 2_545 2 ?
S6 Ba9 Ba2 44.17(5) 2 2 ?
S17 Ba9 Ba2 101.87(6) 2_545 2 ?
Sn1 Ba9 Ba2 85.71(2) . 2 ?
S1 Ba9 Ba3 87.86(6) 2_545 2_545 ?
S5 Ba9 Ba3 106.98(6) 1_455 2_545 ?
S15 Ba9 Ba3 97.40(7) 2 2_545 ?
S20 Ba9 Ba3 49.81(7) 2 2_545 ?
S3 Ba9 Ba3 155.70(6) 2_545 2_545 ?
S7 Ba9 Ba3 44.35(6) 2_545 2_545 ?
S6 Ba9 Ba3 136.13(6) 2 2_545 ?
S17 Ba9 Ba3 45.18(5) 2_545 2_545 ?
Sn1 Ba9 Ba3 79.20(3) . 2_545 ?
Ba2 Ba9 Ba3 94.73(3) 2 2_545 ?
S1 Ba9 Ba8 129.89(7) 2_545 1_445 ?
S5 Ba9 Ba8 51.73(7) 1_455 1_445 ?
S15 Ba9 Ba8 114.98(8) 2 1_445 ?
S20 Ba9 Ba8 45.73(8) 2 1_445 ?
S3 Ba9 Ba8 131.28(7) 2_545 1_445 ?
S7 Ba9 Ba8 57.00(7) 2_545 1_445 ?
S6 Ba9 Ba8 81.17(6) 2 1_445 ?
S17 Ba9 Ba8 109.90(6) 2_545 1_445 ?
Sn1 Ba9 Ba8 133.05(5) . 1_445 ?
Ba2 Ba9 Ba8 67.63(5) 2 1_445 ?
Ba3 Ba9 Ba8 66.07(3) 2_545 1_445 ?
S4 Ba10 S20 125.54(10) 1_545 2 ?
S4 Ba10 S12 134.38(9) 1_545 2 ?
S20 Ba10 S12 90.11(9) 2 2 ?
S4 Ba10 S21 75.23(8) 1_545 4 ?
S20 Ba10 S21 100.47(10) 2 4 ?
S12 Ba10 S21 70.49(9) 2 4 ?
S4 Ba10 S23 76.69(10) 1_545 4 ?
S20 Ba10 S23 157.02(10) 2 4 ?
S12 Ba10 S23 67.66(9) 2 4 ?
S21 Ba10 S23 78.19(10) 4 4 ?
S4 Ba10 S15 134.91(8) 1_545 2 ?
S20 Ba10 S15 71.52(9) 2 2 ?
S12 Ba10 S15 78.72(9) 2 2 ?
S21 Ba10 S15 148.26(8) 4 2 ?
S23 Ba10 S15 97.38(10) 4 2 ?
S4 Ba10 S22 76.52(9) 1_545 . ?
S20 Ba10 S22 124.90(10) 2 . ?
S12 Ba10 S22 107.84(10) 2 . ?
S21 Ba10 S22 134.58(9) 4 . ?
S23 Ba10 S22 61.08(9) 4 . ?
S15 Ba10 S22 62.37(8) 2 . ?
S4 Ba10 Sn1 97.75(6) 1_545 . ?
S20 Ba10 Sn1 88.91(8) 2 . ?
S12 Ba10 Sn1 111.84(7) 2 . ?
S21 Ba10 Sn1 170.41(7) 4 . ?
S23 Ba10 Sn1 93.97(8) 4 . ?
S15 Ba10 Sn1 37.42(5) 2 . ?
S22 Ba10 Sn1 36.00(6) . . ?
S4 Ba10 Ba2 171.60(7) 1_545 2 ?
S20 Ba10 Ba2 47.92(7) 2 2 ?
S12 Ba10 Ba2 47.33(6) 2 2 ?
S21 Ba10 Ba2 99.93(6) 4 2 ?
S23 Ba10 Ba2 109.34(8) 4 2 ?
S15 Ba10 Ba2 51.41(5) 2 2 ?
S22 Ba10 Ba2 111.36(7) . 2 ?
Sn1 Ba10 Ba2 87.80(2) . 2 ?
S4 Ba10 Ba3 78.08(7) 1_545 2_545 ?
S20 Ba10 Ba3 50.06(7) 2 2_545 ?
S12 Ba10 Ba3 139.34(7) 2 2_545 ?
S21 Ba10 Ba3 105.05(7) 4 2_545 ?
S23 Ba10 Ba3 152.76(7) 4 2_545 ?
S15 Ba10 Ba3 93.17(6) 2 2_545 ?
S22 Ba10 Ba3 102.99(7) . 2_545 ?
Sn1 Ba10 Ba3 79.41(3) . 2_545 ?
Ba2 Ba10 Ba3 96.87(4) 2 2_545 ?
S4 Ba10 Ba5 118.44(7) 1_545 . ?
S20 Ba10 Ba5 111.34(7) 2 . ?
S12 Ba10 Ba5 58.05(7) 2 . ?
S21 Ba10 Ba5 117.84(6) 4 . ?
S23 Ba10 Ba5 52.51(8) 4 . ?
S15 Ba10 Ba5 45.57(5) 2 . ?
S22 Ba10 Ba5 51.02(7) . . ?
Sn1 Ba10 Ba5 59.45(2) . . ?
Ba2 Ba10 Ba5 69.83(3) 2 . ?
Ba3 Ba10 Ba5 136.47(3) 2_545 . ?
S4 Ba10 Ba11 47.52(6) 1_545 1_545 ?
S20 Ba10 Ba11 144.45(8) 2 1_545 ?
S12 Ba10 Ba11 86.86(6) 2 1_545 ?
S21 Ba10 Ba11 45.48(7) 4 1_545 ?
S23 Ba10 Ba11 44.47(8) 4 1_545 ?
S15 Ba10 Ba11 141.69(6) 2 1_545 ?
S22 Ba10 Ba11 89.48(7) . 1_545 ?
Sn1 Ba10 Ba11 124.93(3) . 1_545 ?
Ba2 Ba10 Ba11 133.05(3) 2 1_545 ?
Ba3 Ba10 Ba11 119.60(3) 2_545 1_545 ?
Ba5 Ba10 Ba11 96.88(2) . 1_545 ?
S18 Ba11 S2 151.45(9) . 3_665 ?
S18 Ba11 S23 70.64(10) . 4_565 ?
S2 Ba11 S23 137.27(9) 3_665 4_565 ?
S18 Ba11 S21 109.83(10) . 4_565 ?
S2 Ba11 S21 74.47(9) 3_665 4_565 ?
S23 Ba11 S21 83.85(11) 4_565 4_565 ?
S18 Ba11 S4 37.55(8) . . ?
S2 Ba11 S4 128.64(9) 3_665 . ?
S23 Ba11 S4 77.04(11) 4_565 . ?
S21 Ba11 S4 74.00(9) 4_565 . ?
S18 Ba11 S9 86.04(9) . 3_665 ?
S2 Ba11 S9 68.34(8) 3_665 3_665 ?
S23 Ba11 S9 137.54(11) 4_565 3_665 ?
S21 Ba11 S9 71.07(8) 4_565 3_665 ?
S4 Ba11 S9 63.57(8) . 3_665 ?
S18 Ba11 Sn4 89.13(7) . 2_665 ?
S2 Ba11 Sn4 89.87(6) 3_665 2_665 ?
S23 Ba11 Sn4 101.31(10) 4_565 2_665 ?
S21 Ba11 Sn4 160.93(7) 4_565 2_665 ?
S4 Ba11 Sn4 124.98(6) . 2_665 ?
S9 Ba11 Sn4 113.64(5) 3_665 2_665 ?
S18 Ba11 Sn2 93.04(7) . . ?
S2 Ba11 Sn2 73.67(6) 3_665 . ?
S23 Ba11 Sn2 108.92(10) 4_565 . ?
S21 Ba11 Sn2 36.60(6) 4_565 . ?
S4 Ba11 Sn2 56.94(6) . . ?
S9 Ba11 Sn2 35.59(5) 3_665 . ?
Sn4 Ba11 Sn2 148.63(3) 2_665 . ?
S18 Ba11 Ba8' 40.27(18) . . ?
S2 Ba11 Ba8' 117.7(3) 3_665 . ?
S23 Ba11 Ba8' 103.2(4) 4_565 . ?
S21 Ba11 Ba8' 137.7(7) 4_565 . ?
S4 Ba11 Ba8' 67.4(5) . . ?
S9 Ba11 Ba8' 76.7(8) 3_665 . ?
Sn4 Ba11 Ba8' 59.5(6) 2_665 . ?
Sn2 Ba11 Ba8' 104.4(8) . . ?
S18 Ba11 Ba1 105.76(7) . 3_665 ?
S2 Ba11 Ba1 46.82(6) 3_665 3_665 ?
S23 Ba11 Ba1 174.90(7) 4_565 3_665 ?
S21 Ba11 Ba1 100.91(7) 4_565 3_665 ?
S4 Ba11 Ba1 102.39(7) . 3_665 ?
S9 Ba11 Ba1 44.10(5) 3_665 3_665 ?
Sn4 Ba11 Ba1 74.77(3) 2_665 3_665 ?
Sn2 Ba11 Ba1 74.53(3) . 3_665 ?
Ba8' Ba11 Ba1 72.1(4) . 3_665 ?
S18 Ba11 Ba10 67.48(7) . 1_565 ?
S2 Ba11 Ba10 122.40(6) 3_665 1_565 ?
S23 Ba11 Ba10 49.06(10) 4_565 1_565 ?
S21 Ba11 Ba10 47.93(7) 4_565 1_565 ?
S4 Ba11 Ba10 43.33(6) . 1_565 ?
S9 Ba11 Ba10 89.61(5) 3_665 1_565 ?
Sn4 Ba11 Ba10 146.24(3) 2_665 1_565 ?
Sn2 Ba11 Ba10 60.57(3) . 1_565 ?
Ba8' Ba11 Ba10 106.6(3) . 1_565 ?
Ba1 Ba11 Ba10 133.50(3) 3_665 1_565 ?
S18 Ba11 Ba11 100.98(7) . 3_675 ?
S2 Ba11 Ba11 102.49(6) 3_665 3_675 ?
S23 Ba11 Ba11 54.21(10) 4_565 3_675 ?
S21 Ba11 Ba11 114.50(7) 4_565 3_675 ?
S4 Ba11 Ba11 127.28(6) . 3_675 ?
S9 Ba11 Ba11 168.25(6) 3_665 3_675 ?
Sn4 Ba11 Ba11 57.60(2) 2_665 3_675 ?
Sn2 Ba11 Ba11 151.10(4) . 3_675 ?
Ba8' Ba11 Ba11 102.6(8) . 3_675 ?
Ba1 Ba11 Ba11 124.29(4) 3_665 3_675 ?
Ba10 Ba11 Ba11 101.75(3) 1_565 3_675 ?
Ba' Ba12 S13 61.9(11) . 4_565 ?
Ba' Ba12 S14 97.8(11) . 2 ?
S13 Ba12 S14 118.76(11) 4_565 2 ?
Ba' Ba12 S19 86.6(11) . 3_565 ?
S13 Ba12 S19 89.05(11) 4_565 3_565 ?
S14 Ba12 S19 150.55(10) 2 3_565 ?
Ba' Ba12 S20 160.5(11) . 2_565 ?
S13 Ba12 S20 137.52(15) 4_565 2_565 ?
S14 Ba12 S20 74.76(12) 2 2_565 ?
S19 Ba12 S20 91.53(13) 3_565 2_565 ?
Ba' Ba12 S11 92.2(11) . 2 ?
S13 Ba12 S11 152.91(18) 4_565 2 ?
S14 Ba12 S11 69.62(9) 2 2 ?
S19 Ba12 S11 81.15(9) 3_565 2 ?
S20 Ba12 S11 68.37(11) 2_565 2 ?
Ba' Ba12 S14 28.7(11) . 4_565 ?
S13 Ba12 S14 87.54(15) 4_565 4_565 ?
S14 Ba12 S14 97.08(12) 2 4_565 ?
S19 Ba12 S14 73.08(11) 3_565 4_565 ?
S20 Ba12 S14 132.94(10) 2_565 4_565 ?
S11 Ba12 S14 65.47(9) 2 4_565 ?
Ba' Ba12 S12 119.5(11) . 4_565 ?
S13 Ba12 S12 63.91(9) 4_565 4_565 ?
S14 Ba12 S12 131.24(15) 2 4_565 ?
S19 Ba12 S12 67.70(9) 3_565 4_565 ?
S20 Ba12 S12 77.17(14) 2_565 4_565 ?
S11 Ba12 S12 132.42(14) 2 4_565 ?
S14 Ba12 S12 130.88(12) 4_565 4_565 ?
Ba' Ba12 Sn2 81.1(11) . . ?
S13 Ba12 Sn2 81.00(9) 4_565 . ?
S14 Ba12 Sn2 37.78(6) 2 . ?
S19 Ba12 Sn2 166.81(17) 3_565 . ?
S20 Ba12 Sn2 101.66(10) 2_565 . ?
S11 Ba12 Sn2 103.92(6) 2 . ?
S14 Ba12 Sn2 97.70(12) 4_565 . ?
S12 Ba12 Sn2 114.63(7) 4_565 . ?
Ba' Ba12 Ba' 62.2(13) . 3_565 ?
S13 Ba12 Ba' 114.8(5) 4_565 3_565 ?
S14 Ba12 Ba' 44.0(4) 2 3_565 ?
S19 Ba12 Ba' 117.8(3) 3_565 3_565 ?
S20 Ba12 Ba' 102.2(5) 2_565 3_565 ?
S11 Ba12 Ba' 51.1(2) 2 3_565 ?
S14 Ba12 Ba' 53.4(5) 4_565 3_565 ?
S12 Ba12 Ba' 174.5(3) 4_565 3_565 ?
Sn2 Ba12 Ba' 60.03(16) . 3_565 ?
Ba' Ba12 Ba8 118.2(11) . 1_455 ?
S13 Ba12 Ba8 137.31(8) 4_565 1_455 ?
S14 Ba12 Ba8 103.78(10) 2 1_455 ?
S19 Ba12 Ba8 50.12(10) 3_565 1_455 ?
S20 Ba12 Ba8 49.09(11) 2_565 1_455 ?
S11 Ba12 Ba8 46.52(7) 2 1_455 ?
S14 Ba12 Ba8 90.85(10) 4_565 1_455 ?
S12 Ba12 Ba8 86.12(10) 4_565 1_455 ?
Sn2 Ba12 Ba8 141.25(8) . 1_455 ?
Ba' Ba12 Ba8 97.6(2) 3_565 1_455 ?
Ba' Ba12 Ba12 55.1(11) . 3_565 ?
S13 Ba12 Ba12 108.95(18) 4_565 3_565 ?
S14 Ba12 Ba12 49.54(8) 2 3_565 ?
S19 Ba12 Ba12 115.10(11) 3_565 3_565 ?
S20 Ba12 Ba12 109.08(11) 2_565 3_565 ?
S11 Ba12 Ba12 54.74(6) 2 3_565 ?
S14 Ba12 Ba12 47.54(11) 4_565 3_565 ?
S12 Ba12 Ba12 172.67(16) 4_565 3_565 ?
Sn2 Ba12 Ba12 60.99(4) . 3_565 ?
Ba' Ba12 Ba12 7.0(4) 3_565 3_565 ?
Ba8 Ba12 Ba12 100.86(5) 1_455 3_565 ?
S22 Sn1 S8 120.32(16) . 2_545 ?
S22 Sn1 S17 105.79(14) . 2_545 ?
S8 Sn1 S17 110.33(12) 2_545 2_545 ?
S22 Sn1 S15 103.94(14) . 2 ?
S8 Sn1 S15 107.32(12) 2_545 2 ?
S17 Sn1 S15 108.54(11) 2_545 2 ?
S22 Sn1 Ba10 66.77(14) . . ?
S8 Sn1 Ba10 170.78(8) 2_545 . ?
S17 Sn1 Ba10 71.17(8) 2_545 . ?
S15 Sn1 Ba10 64.07(8) 2 . ?
S22 Sn1 Ba9 148.07(14) . . ?
S8 Sn1 Ba9 91.00(8) 2_545 . ?
S17 Sn1 Ba9 64.33(8) 2_545 . ?
S15 Sn1 Ba9 56.62(8) 2 . ?
Ba10 Sn1 Ba9 81.44(2) . . ?
S22 Sn1 Ba5 113.71(11) . 2_545 ?
S8 Sn1 Ba5 60.33(9) 2_545 2_545 ?
S17 Sn1 Ba5 54.26(8) 2_545 2_545 ?
S15 Sn1 Ba5 141.47(8) 2 2_545 ?
Ba10 Sn1 Ba5 123.88(4) . 2_545 ?
Ba9 Sn1 Ba5 85.95(2) . 2_545 ?
S9 Sn2 S14 118.71(13) 3_665 2 ?
S9 Sn2 S21 114.80(14) 3_665 4_565 ?
S14 Sn2 S21 104.47(15) 2 4_565 ?
S9 Sn2 S11 107.19(13) 3_665 4_565 ?
S14 Sn2 S11 100.61(13) 2 4_565 ?
S21 Sn2 S11 110.06(12) 4_565 4_565 ?
S9 Sn2 Ba' 166.1(5) 3_665 . ?
S14 Sn2 Ba' 63.2(3) 2 . ?
S21 Sn2 Ba' 76.3(4) 4_565 . ?
S11 Sn2 Ba' 59.7(5) 4_565 . ?
S9 Sn2 Ba12 174.15(11) 3_665 . ?
S14 Sn2 Ba12 58.97(10) 2 . ?
S21 Sn2 Ba12 70.97(11) 4_565 . ?
S11 Sn2 Ba12 68.94(11) 4_565 . ?
Ba' Sn2 Ba12 9.2(5) . . ?
S9 Sn2 Ba11 62.75(10) 3_665 . ?
S14 Sn2 Ba11 117.25(10) 2 . ?
S21 Sn2 Ba11 54.50(9) 4_565 . ?
S11 Sn2 Ba11 141.22(8) 4_565 . ?
Ba' Sn2 Ba11 130.0(4) . . ?
Ba12 Sn2 Ba11 123.05(7) . . ?
S9 Sn2 Ba' 110.7(2) 3_665 3_565 ?
S14 Sn2 Ba' 45.7(5) 2 3_565 ?
S21 Sn2 Ba' 134.2(3) 4_565 3_565 ?
S11 Sn2 Ba' 59.3(4) 4_565 3_565 ?
Ba' Sn2 Ba' 59.8(4) . 3_565 ?
Ba12 Sn2 Ba' 63.7(2) . 3_565 ?
Ba11 Sn2 Ba' 158.6(4) . 3_565 ?
S9 Sn2 Ba4 92.00(8) 3_665 4_565 ?
S14 Sn2 Ba4 146.39(9) 2 4_565 ?
S21 Sn2 Ba4 70.77(9) 4_565 4_565 ?
S11 Sn2 Ba4 54.07(8) 4_565 4_565 ?
Ba' Sn2 Ba4 83.7(3) . 4_565 ?
Ba12 Sn2 Ba4 89.09(5) . 4_565 ?
Ba11 Sn2 Ba4 87.78(2) . 4_565 ?
Ba' Sn2 Ba4 113.3(4) 3_565 4_565 ?
S9 Sn2 Ba8' 54.6(10) 3_665 3_665 ?
S14 Sn2 Ba8' 113.8(4) 2 3_665 ?
S21 Sn2 Ba8' 140.3(2) 4_565 3_665 ?
S11 Sn2 Ba8' 54.0(10) 4_565 3_665 ?
Ba' Sn2 Ba8' 111.6(12) . 3_665 ?
Ba12 Sn2 Ba8' 120.6(10) . 3_665 ?
Ba11 Sn2 Ba8' 112.0(9) . 3_665 ?
Ba' Sn2 Ba8' 73.6(8) 3_565 3_665 ?
Ba4 Sn2 Ba8' 71.6(3) 4_565 3_665 ?
S7 Sn3 S6 110.13(12) 2_645 . ?
S7 Sn3 S3 106.76(12) 2_645 1_545 ?
S6 Sn3 S3 109.10(12) . 1_545 ?
S7 Sn3 S5 106.34(12) 2_645 . ?
S6 Sn3 S5 111.13(12) . . ?
S3 Sn3 S5 113.24(12) 1_545 . ?
S7 Sn3 Ba8 75.82(11) 2_645 1_545 ?
S6 Sn3 Ba8 173.93(11) . 1_545 ?
S3 Sn3 Ba8 67.23(13) 1_545 1_545 ?
S5 Sn3 Ba8 67.28(10) . 1_545 ?
S7 Sn3 Ba8' 81.3(8) 2_645 1_545 ?
S6 Sn3 Ba8' 166.5(10) . 1_545 ?
S3 Sn3 Ba8' 59.5(10) 1_545 1_545 ?
S5 Sn3 Ba8' 70.7(5) . 1_545 ?
Ba8 Sn3 Ba8' 8.1(10) 1_545 1_545 ?
S7 Sn3 Ba4 115.44(9) 2_645 . ?
S6 Sn3 Ba4 56.50(8) . . ?
S3 Sn3 Ba4 137.81(9) 1_545 . ?
S5 Sn3 Ba4 55.42(8) . . ?
Ba8 Sn3 Ba4 122.60(6) 1_545 . ?
Ba8' Sn3 Ba4 125.9(4) 1_545 . ?
S7 Sn3 Ba7 161.38(9) 2_645 . ?
S6 Sn3 Ba7 87.60(8) . . ?
S3 Sn3 Ba7 60.25(9) 1_545 . ?
S5 Sn3 Ba7 70.72(8) . . ?
Ba8 Sn3 Ba7 86.36(7) 1_545 . ?
Ba8' Sn3 Ba7 80.4(8) 1_545 . ?
Ba4 Sn3 Ba7 78.68(2) . . ?
S7 Sn3 Ba6 55.27(9) 2_645 2_635 ?
S6 Sn3 Ba6 55.03(8) . 2_635 ?
S3 Sn3 Ba6 126.25(9) 1_545 2_635 ?
S5 Sn3 Ba6 120.36(8) . 2_635 ?
Ba8 Sn3 Ba6 130.99(7) 1_545 2_635 ?
Ba8' Sn3 Ba6 136.5(7) 1_545 2_635 ?
Ba4 Sn3 Ba6 80.81(3) . 2_635 ?
Ba7 Sn3 Ba6 142.61(3) . 2_635 ?
S23 Sn4 S16 109.59(18) . . ?
S23 Sn4 S12 107.08(18) . 3_646 ?
S16 Sn4 S12 114.03(15) . 3_646 ?
S23 Sn4 S19 112.25(13) . 4_656 ?
S16 Sn4 S19 106.79(15) . 4_656 ?
S12 Sn4 S19 107.18(14) 3_646 4_656 ?
S23 Sn4 Ba5 66.46(13) . 4_656 ?
S16 Sn4 Ba5 171.88(11) . 4_656 ?
S12 Sn4 Ba5 74.09(10) 3_646 4_656 ?
S19 Sn4 Ba5 69.58(10) 4_656 4_656 ?
S23 Sn4 Ba2 125.77(10) . . ?
S16 Sn4 Ba2 57.05(11) . . ?
S12 Sn4 Ba2 56.99(10) 3_646 . ?
S19 Sn4 Ba2 121.97(9) 4_656 . ?
Ba5 Sn4 Ba2 131.07(3) 4_656 . ?
S23 Sn4 Ba11 70.25(14) . 2_635 ?
S16 Sn4 Ba11 69.63(11) . 2_635 ?
S12 Sn4 Ba11 176.23(10) 3_646 2_635 ?
S19 Sn4 Ba11 71.96(10) 4_656 2_635 ?
Ba5 Sn4 Ba11 102.26(2) 4_656 2_635 ?
Ba2 Sn4 Ba11 126.67(3) . 2_635 ?
S2 S1 Ba5 130.30(15) . . ?
S2 S1 Ba6 71.04(12) . 1_545 ?
Ba5 S1 Ba6 98.61(9) . 1_545 ?
S2 S1 Ba9 114.21(14) . 2 ?
Ba5 S1 Ba9 115.23(10) . 2 ?
Ba6 S1 Ba9 107.33(9) 1_545 2 ?
S2 S1 Ba1 71.35(12) . . ?
Ba5 S1 Ba1 89.80(8) . . ?
Ba6 S1 Ba1 136.76(11) 1_545 . ?
Ba9 S1 Ba1 106.98(10) 2 . ?
S1 S2 Ba11 127.57(15) . 3_665 ?
S1 S2 Ba6 70.27(12) . 1_545 ?
Ba11 S2 Ba6 99.39(9) 3_665 1_545 ?
S1 S2 Ba1 70.78(12) . . ?
Ba11 S2 Ba1 87.93(8) 3_665 . ?
Ba6 S2 Ba1 135.61(11) 1_545 . ?
S1 S2 Ba4 113.80(14) . 2_655 ?
Ba11 S2 Ba4 118.29(10) 3_665 2_655 ?
Ba6 S2 Ba4 106.71(9) 1_545 2_655 ?
Ba1 S2 Ba4 107.86(9) . 2_655 ?
Sn3 S3 Ba1 157.80(14) 1_565 . ?
Sn3 S3 Ba9 91.98(11) 1_565 2 ?
Ba1 S3 Ba9 103.90(9) . 2 ?
Sn3 S3 Ba8' 83.4(12) 1_565 . ?
Ba1 S3 Ba8' 82.3(12) . . ?
Ba9 S3 Ba8' 172.2(10) 2 . ?
Sn3 S3 Ba4 91.83(10) 1_565 2_655 ?
Ba1 S3 Ba4 104.05(9) . 2_655 ?
Ba9 S3 Ba4 87.63(8) 2 2_655 ?
Ba8' S3 Ba4 86.2(4) . 2_655 ?
Sn3 S3 Ba7 83.64(10) 1_565 1_565 ?
Ba1 S3 Ba7 81.00(7) . 1_565 ?
Ba9 S3 Ba7 89.97(9) 2 1_565 ?
Ba8' S3 Ba7 95.8(4) . 1_565 ?
Ba4 S3 Ba7 174.80(10) 2_655 1_565 ?
Sn3 S3 Ba8 75.58(12) 1_565 . ?
Ba1 S3 Ba8 90.55(12) . . ?
Ba9 S3 Ba8 164.71(12) 2 . ?
Ba8' S3 Ba8 8.3(11) . . ?
Ba4 S3 Ba8 84.00(9) 2_655 . ?
Ba7 S3 Ba8 97.29(9) 1_565 . ?
S18 S4 Ba10 114.52(16) . 1_565 ?
S18 S4 Ba7 73.13(13) . 1_565 ?
Ba10 S4 Ba7 97.88(9) 1_565 1_565 ?
S18 S4 Ba1 97.98(15) . . ?
Ba10 S4 Ba1 147.25(12) 1_565 . ?
Ba7 S4 Ba1 87.32(8) 1_565 . ?
S18 S4 Ba11 65.37(13) . . ?
Ba10 S4 Ba11 89.15(9) 1_565 . ?
Ba7 S4 Ba11 136.87(11) 1_565 . ?
Ba1 S4 Ba11 108.99(10) . . ?
Sn3 S5 Ba9 92.06(10) . 1_655 ?
Sn3 S5 Ba4 87.80(10) . . ?
Ba9 S5 Ba4 93.48(8) 1_655 . ?
Sn3 S5 Ba6 150.16(13) . 1_545 ?
Ba9 S5 Ba6 111.56(9) 1_655 1_545 ?
Ba4 S5 Ba6 107.85(9) . 1_545 ?
Sn3 S5 Ba8 75.32(10) . 1_545 ?
Ba9 S5 Ba8 83.78(12) 1_655 1_545 ?
Ba4 S5 Ba8 162.74(11) . 1_545 ?
Ba6 S5 Ba8 88.91(8) 1_545 1_545 ?
Sn3 S6 Ba2 159.68(14) . . ?
Sn3 S6 Ba6 88.86(9) . 2_635 ?
Ba2 S6 Ba6 111.35(10) . 2_635 ?
Sn3 S6 Ba4 87.07(10) . . ?
Ba2 S6 Ba4 90.15(8) . . ?
Ba6 S6 Ba4 103.17(9) 2_635 . ?
Sn3 S6 Ba9 88.50(9) . 2_545 ?
Ba2 S6 Ba9 83.43(8) . 2_545 ?
Ba6 S6 Ba9 107.83(9) 2_635 2_545 ?
Ba4 S6 Ba9 148.57(11) . 2_545 ?
Sn3 S7 Ba3 156.23(15) 2_655 . ?
Sn3 S7 Ba6 88.71(10) 2_655 1_545 ?
Ba3 S7 Ba6 114.98(10) . 1_545 ?
Sn3 S7 Ba9 88.43(10) 2_655 2 ?
Ba3 S7 Ba9 85.66(8) . 2 ?
Ba6 S7 Ba9 100.18(9) 1_545 2 ?
Sn3 S7 Ba4 91.69(10) 2_655 . ?
Ba3 S7 Ba4 83.82(8) . . ?
Ba6 S7 Ba4 105.82(10) 1_545 . ?
Ba9 S7 Ba4 153.99(11) 2 . ?
Sn1 S8 Ba3 95.51(10) 2 2 ?
Sn1 S8 Ba1 138.80(12) 2 . ?
Ba3 S8 Ba1 125.53(10) 2 . ?
Sn1 S8 Ba7 90.49(10) 2 1_565 ?
Ba3 S8 Ba7 104.27(9) 2 1_565 ?
Ba1 S8 Ba7 83.24(8) . 1_565 ?
Sn1 S8 Ba5 83.80(9) 2 . ?
Ba3 S8 Ba5 101.19(9) 2 . ?
Ba1 S8 Ba5 84.71(8) . . ?
Ba7 S8 Ba5 154.33(10) 1_565 . ?
Sn2 S9 Ba1 138.80(13) 3_665 . ?
Sn2 S9 Ba1 100.24(11) 3_665 3_665 ?
Ba1 S9 Ba1 120.37(9) . 3_665 ?
Sn2 S9 Ba8' 89.9(8) 3_665 . ?
Ba1 S9 Ba8' 85.3(7) . . ?
Ba1 S9 Ba8' 106.6(3) 3_665 . ?
Sn2 S9 Ba11 81.66(10) 3_665 3_665 ?
Ba1 S9 Ba11 83.15(8) . 3_665 ?
Ba1 S9 Ba11 102.26(10) 3_665 3_665 ?
Ba8' S9 Ba11 150.9(3) . 3_665 ?
S13 S10 Ba3 96.67(15) . . ?
S13 S10 Ba7 125.14(17) . . ?
Ba3 S10 Ba7 137.38(12) . . ?
S13 S10 Ba4 77.23(14) . . ?
Ba3 S10 Ba4 89.30(8) . . ?
Ba7 S10 Ba4 106.25(10) . . ?
S13 S10 Ba5 64.68(13) . 2_545 ?
Ba3 S10 Ba5 105.25(10) . 2_545 ?
Ba7 S10 Ba5 87.87(8) . 2_545 ?
Ba4 S10 Ba5 140.29(11) . 2_545 ?
Sn2 S11 Ba8 98.55(15) 4_666 2_645 ?
Sn2 S11 Ba4 89.01(10) 4_666 . ?
Ba8 S11 Ba4 96.15(11) 2_645 . ?
Sn2 S11 Ba3 160.70(14) 4_666 . ?
Ba8 S11 Ba3 100.49(14) 2_645 . ?
Ba4 S11 Ba3 85.82(8) . . ?
Sn2 S11 Ba8' 89.4(12) 4_666 2_645 ?
Ba8 S11 Ba8' 9.8(11) 2_645 2_645 ?
Ba4 S11 Ba8' 92.6(5) . 2_645 ?
Ba3 S11 Ba8' 109.4(12) . 2_645 ?
Sn2 S11 Ba' 81.4(5) 4_666 4_666 ?
Ba8 S11 Ba' 158.8(2) 2_645 4_666 ?
Ba4 S11 Ba' 105.0(2) . 4_666 ?
Ba3 S11 Ba' 82.0(5) . 4_666 ?
Ba8' S11 Ba' 159.9(4) 2_645 4_666 ?
Sn2 S11 Ba12 92.78(12) 4_666 2_545 ?
Ba8 S11 Ba12 82.52(12) 2_645 2_545 ?
Ba4 S11 Ba12 177.91(14) . 2_545 ?
Ba3 S11 Ba12 92.83(10) . 2_545 ?
Ba8' S11 Ba12 86.4(5) 2_645 2_545 ?
Ba' S11 Ba12 76.3(2) 4_666 2_545 ?
Sn2 S11 Ba' 83.9(5) 4_666 2_545 ?
Ba8 S11 Ba' 88.9(4) 2_645 2_545 ?
Ba4 S11 Ba' 171.8(6) . 2_545 ?
Ba3 S11 Ba' 99.6(5) . 2_545 ?
Ba8' S11 Ba' 91.3(4) 2_645 2_545 ?
Ba' S11 Ba' 70.0(4) 4_666 2_545 ?
Ba12 S11 Ba' 10.3(5) 2_545 2_545 ?
Sn4 S12 Ba2 159.99(17) 3_646 . ?
Sn4 S12 Ba2 85.94(11) 3_646 3_646 ?
Ba2 S12 Ba2 114.02(11) . 3_646 ?
Sn4 S12 Ba10 91.87(12) 3_646 2_545 ?
Ba2 S12 Ba10 81.56(9) . 2_545 ?
Ba2 S12 Ba10 106.32(11) 3_646 2_545 ?
Sn4 S12 Ba12 87.19(11) 3_646 4_666 ?
Ba2 S12 Ba12 91.46(9) . 4_666 ?
Ba2 S12 Ba12 96.84(13) 3_646 4_666 ?
Ba10 S12 Ba12 156.70(15) 2_545 4_666 ?
S10 S13 Ba' 126.8(7) . 4_666 ?
S10 S13 Ba5 78.45(14) . 2_545 ?
Ba' S13 Ba5 101.2(2) 4_666 2_545 ?
S10 S13 Ba2 124.31(17) . . ?
Ba' S13 Ba2 107.4(7) 4_666 . ?
Ba5 S13 Ba2 105.03(11) 2_545 . ?
S10 S13 Ba12 137.2(2) . 4_666 ?
Ba' S13 Ba12 10.5(6) 4_666 4_666 ?
Ba5 S13 Ba12 101.38(10) 2_545 4_666 ?
Ba2 S13 Ba12 97.37(12) . 4_666 ?
S10 S13 Ba4 66.04(13) . . ?
Ba' S13 Ba4 108.7(3) 4_666 . ?
Ba5 S13 Ba4 142.76(12) 2_545 . ?
Ba2 S13 Ba4 86.96(9) . . ?
Ba12 S13 Ba4 112.06(11) 4_666 . ?
Sn2 S14 Ba' 98.4(4) 2_545 4_666 ?
Sn2 S14 Ba3 168.41(18) 2_545 . ?
Ba' S14 Ba3 93.2(4) 4_666 . ?
Sn2 S14 Ba12 83.25(12) 2_545 2_545 ?
Ba' S14 Ba12 83.3(2) 4_666 2_545 ?
Ba3 S14 Ba12 98.25(12) . 2_545 ?
Sn2 S14 Ba12 92.56(13) 2_545 4_666 ?
Ba' S14 Ba12 5.9(4) 4_666 4_666 ?
Ba3 S14 Ba12 99.03(11) . 4_666 ?
Ba12 S14 Ba12 82.92(12) 2_545 4_666 ?
Sn2 S14 Ba' 79.0(3) 2_545 2_545 ?
Ba' S14 Ba' 75.0(5) 4_666 2_545 ?
Ba3 S14 Ba' 104.3(3) . 2_545 ?
Ba12 S14 Ba' 10.2(5) 2_545 2_545 ?
Ba12 S14 Ba' 74.0(5) 4_666 2_545 ?
Sn1 S15 Ba5 94.75(10) 2_545 2_545 ?
Sn1 S15 Ba9 85.32(9) 2_545 2_545 ?
Ba5 S15 Ba9 178.94(12) 2_545 2_545 ?
Sn1 S15 Ba7 89.64(10) 2_545 . ?
Ba5 S15 Ba7 86.74(8) 2_545 . ?
Ba9 S15 Ba7 94.31(9) 2_545 . ?
Sn1 S15 Ba2 149.29(13) 2_545 . ?
Ba5 S15 Ba2 97.27(8) 2_545 . ?
Ba9 S15 Ba2 82.17(7) 2_545 . ?
Ba7 S15 Ba2 119.12(9) . . ?
Sn1 S15 Ba10 78.51(9) 2_545 2_545 ?
Ba5 S15 Ba10 83.06(8) 2_545 2_545 ?
Ba9 S15 Ba10 95.92(8) 2_545 2_545 ?
Ba7 S15 Ba10 163.62(10) . 2_545 ?
Ba2 S15 Ba10 75.05(7) . 2_545 ?
Sn4 S16 Ba6 162.7(2) . 2_635 ?
Sn4 S16 Ba2 86.07(11) . . ?
Ba6 S16 Ba2 108.77(12) 2_635 . ?
Sn4 S16 Ba8 89.49(13) . 2_635 ?
Ba6 S16 Ba8 97.14(11) 2_635 2_635 ?
Ba2 S16 Ba8 97.50(16) . 2_635 ?
Sn4 S16 Ba8' 87.9(3) . 2_635 ?
Ba6 S16 Ba8' 96.2(3) 2_635 2_635 ?
Ba2 S16 Ba8' 106.0(11) . 2_635 ?
Ba8 S16 Ba8' 8.7(11) 2_635 2_635 ?
Sn1 S17 Ba3 145.08(13) 2 . ?
Sn1 S17 Ba5 89.16(10) 2 . ?
Ba3 S17 Ba5 123.68(11) . . ?
Sn1 S17 Ba7 89.55(10) 2 2 ?
Ba3 S17 Ba7 103.11(9) . 2 ?
Ba5 S17 Ba7 85.91(8) . 2 ?
Sn1 S17 Ba9 78.53(9) 2 2 ?
Ba3 S17 Ba9 81.80(8) . 2 ?
Ba5 S17 Ba9 103.98(9) . 2 ?
Ba7 S17 Ba9 164.25(11) 2 2 ?
S4 S18 Ba8' 124.4(13) . . ?
S4 S18 Ba11 77.08(13) . . ?
Ba8' S18 Ba11 95.5(6) . . ?
S4 S18 Ba8 133.2(2) . . ?
Ba8' S18 Ba8 9.0(12) . . ?
Ba11 S18 Ba8 98.70(11) . . ?
S4 S18 Ba7 68.29(13) . 1_565 ?
Ba8' S18 Ba7 113.4(3) . 1_565 ?
Ba11 S18 Ba7 143.42(12) . 1_565 ?
Ba8 S18 Ba7 113.33(11) . 1_565 ?
S4 S18 Ba6 128.91(17) . . ?
Ba8' S18 Ba6 106.7(13) . . ?
Ba11 S18 Ba6 99.99(10) . . ?
Ba8 S18 Ba6 97.84(13) . . ?
Ba7 S18 Ba6 92.93(10) 1_565 . ?
Sn4 S19 Ba1 134.20(14) 4 . ?
Sn4 S19 Ba8' 95.5(8) 4 3_665 ?
Ba1 S19 Ba8' 110.2(13) . 3_665 ?
Sn4 S19 Ba12 92.37(13) 4 3_565 ?
Ba1 S19 Ba12 124.66(15) . 3_565 ?
Ba8' S19 Ba12 87.9(11) 3_665 3_565 ?
Sn4 S19 Ba' 100.3(5) 4 3_565 ?
Ba1 S19 Ba' 114.3(6) . 3_565 ?
Ba8' S19 Ba' 94.1(10) 3_665 3_565 ?
Ba12 S19 Ba' 10.6(5) 3_565 3_565 ?
Sn4 S19 Ba8 89.87(13) 4 3_665 ?
Ba1 S19 Ba8 119.31(16) . 3_665 ?
Ba8' S19 Ba8 9.5(12) 3_665 3_665 ?
Ba12 S19 Ba8 80.57(13) 3_565 3_665 ?
Ba' S19 Ba8 87.7(4) 3_565 3_665 ?
Ba2 S20 Ba10 83.32(10) . 2_545 ?
Ba2 S20 Ba8 101.31(12) . 2_635 ?
Ba10 S20 Ba8 169.40(15) 2_545 2_635 ?
Ba2 S20 Ba9 85.64(10) . 2_545 ?
Ba10 S20 Ba9 101.61(11) 2_545 2_545 ?
Ba8 S20 Ba9 88.32(11) 2_635 2_545 ?
Ba2 S20 Ba12 103.36(12) . 2_535 ?
Ba10 S20 Ba12 88.27(11) 2_545 2_535 ?
Ba8 S20 Ba12 81.41(10) 2_635 2_535 ?
Ba9 S20 Ba12 167.45(14) 2_545 2_535 ?
Ba2 S20 Ba3 160.00(14) . 1_545 ?
Ba10 S20 Ba3 83.31(10) 2_545 1_545 ?
Ba8 S20 Ba3 94.44(11) 2_635 1_545 ?
Ba9 S20 Ba3 82.56(10) 2_545 1_545 ?
Ba12 S20 Ba3 91.03(10) 2_535 1_545 ?
Sn2 S21 Ba2 144.82(14) 4_666 . ?
Sn2 S21 Ba11 88.91(11) 4_666 4_666 ?
Ba2 S21 Ba11 117.94(12) . 4_666 ?
Sn2 S21 Ba10 95.97(12) 4_666 4_656 ?
Ba2 S21 Ba10 107.23(11) . 4_656 ?
Ba11 S21 Ba10 86.59(8) 4_666 4_656 ?
Sn1 S22 Ba6 172.6(2) . 1_545 ?
Sn1 S22 Ba7 90.95(12) . . ?
Ba6 S22 Ba7 93.51(10) 1_545 . ?
Sn1 S22 Ba5 87.23(12) . . ?
Ba6 S22 Ba5 90.52(10) 1_545 . ?
Ba7 S22 Ba5 160.49(18) . . ?
Sn1 S22 Ba10 77.24(13) . . ?
Ba6 S22 Ba10 109.16(14) 1_545 . ?
Ba7 S22 Ba10 83.61(11) . . ?
Ba5 S22 Ba10 77.04(10) . . ?
Sn4 S23 Ba11 98.41(14) . 4_666 ?
Sn4 S23 Ba6 150.47(17) . 4_666 ?
Ba11 S23 Ba6 101.34(12) 4_666 4_666 ?
Sn4 S23 Ba10 90.35(14) . 4_656 ?
Ba11 S23 Ba10 86.47(10) 4_666 4_656 ?
Ba6 S23 Ba10 112.49(14) 4_666 4_656 ?
Sn4 S23 Ba5 77.47(12) . 4_656 ?
Ba11 S23 Ba5 165.01(16) 4_666 4_656 ?
Ba6 S23 Ba5 88.32(10) 4_666 4_656 ?
Ba10 S23 Ba5 79.21(12) 4_656 4_656 ?
Ba8 Ba8' S18 116.4(18) . . ?
Ba8 Ba8' S19 97.6(18) . 3_665 ?
S18 Ba8' S19 102.8(12) . 3_665 ?
Ba8 Ba8' S11 74(2) . 2_655 ?
S18 Ba8' S11 166.2(18) . 2_655 ?
S19 Ba8' S11 84.1(3) 3_665 2_655 ?
Ba8 Ba8' S9 143.4(18) . . ?
S18 Ba8' S9 100(2) . . ?
S19 Ba8' S9 68.0(9) 3_665 . ?
S11 Ba8' S9 71.4(5) 2_655 . ?
Ba8 Ba8' S3 110(2) . . ?
S18 Ba8' S3 76.6(9) . . ?
S19 Ba8' S3 149(2) 3_665 . ?
S11 Ba8' S3 91.2(3) 2_655 . ?
S9 Ba8' S3 81.6(12) . . ?
Ba8 Ba8' S16 67.6(15) . 2_665 ?
S18 Ba8' S16 66.2(3) . 2_665 ?
S19 Ba8' S16 67.9(3) 3_665 2_665 ?
S11 Ba8' S16 127.7(17) 2_655 2_665 ?
S9 Ba8' S16 128.5(13) . 2_665 ?
S3 Ba8' S16 134.5(4) . 2_665 ?
Ba8 Ba8' Sn3 75(2) . 1_565 ?
S18 Ba8' Sn3 82.5(3) . 1_565 ?
S19 Ba8' Sn3 172(2) 3_665 1_565 ?
S11 Ba8' Sn3 91.9(8) 2_655 1_565 ?
S9 Ba8' Sn3 116.9(9) . 1_565 ?
S3 Ba8' Sn3 37.1(2) . 1_565 ?
S16 Ba8' Sn3 110.2(11) 2_665 1_565 ?
Ba8 Ba8' Sn2 108.1(19) . 3_665 ?
S18 Ba8' Sn2 135(2) . 3_665 ?
S19 Ba8' Sn2 67.4(4) 3_665 3_665 ?
S11 Ba8' Sn2 36.6(2) 2_655 3_665 ?
S9 Ba8' Sn2 35.6(2) . 3_665 ?
S3 Ba8' Sn2 90.9(7) . 3_665 ?
S16 Ba8' Sn2 134.0(4) 2_665 3_665 ?
Sn3 Ba8' Sn2 112.6(3) 1_565 3_665 ?
Ba8 Ba8' Ba1 157.5(19) . . ?
S18 Ba8' Ba1 64.6(12) . . ?
S19 Ba8' Ba1 104.1(17) 3_665 . ?
S11 Ba8' Ba1 102.2(10) 2_655 . ?
S9 Ba8' Ba1 45.9(9) . . ?
S3 Ba8' Ba1 47.1(8) . . ?
S16 Ba8' Ba1 126.5(14) 2_665 . ?
Sn3 Ba8' Ba1 83.1(7) 1_565 . ?
Sn2 Ba8' Ba1 75.4(10) 3_665 . ?
Ba8 Ba8' Ba11 123.1(16) . . ?
S18 Ba8' Ba11 44.2(6) . . ?
S19 Ba8' Ba11 58.8(7) 3_665 . ?
S11 Ba8' Ba11 139.5(10) 2_655 . ?
S9 Ba8' Ba11 79.3(13) . . ?
S3 Ba8' Ba11 111.8(15) . . ?
S16 Ba8' Ba11 55.7(4) 2_665 . ?
Sn3 Ba8' Ba11 126.8(7) 1_565 . ?
Sn2 Ba8' Ba11 107.5(13) 3_665 . ?
Ba1 Ba8' Ba11 74.5(11) . . ?
Ba8 Ba8' Ba12 61.8(15) . 1_655 ?
S18 Ba8' Ba12 144.2(4) . 1_655 ?
S19 Ba8' Ba12 46.7(5) 3_665 1_655 ?
S11 Ba8' Ba12 47.8(5) 2_655 1_655 ?
S9 Ba8' Ba12 86.2(3) . 1_655 ?
S3 Ba8' Ba12 139.0(6) . 1_655 ?
S16 Ba8' Ba12 82.5(8) 2_665 1_655 ?
Sn3 Ba8' Ba12 126.2(16) 1_565 1_655 ?
Sn2 Ba8' Ba12 58.9(2) 3_665 1_655 ?
Ba1 Ba8' Ba12 131.9(10) . 1_655 ?
Ba11 Ba8' Ba12 104.0(3) . 1_655 ?
Ba12 Ba' S14 145.4(12) . 4_565 ?
Ba12 Ba' S13 107.6(14) . 4_565 ?
S14 Ba' S13 103.0(10) 4_565 4_565 ?
Ba12 Ba' S11 128.5(15) . 4_565 ?
S14 Ba' S11 75.7(7) 4_565 4_565 ?
S13 Ba' S11 73.4(4) 4_565 4_565 ?
Ba12 Ba' S19 82.8(10) . 3_565 ?
S14 Ba' S19 79.8(5) 4_565 3_565 ?
S13 Ba' S19 92.9(3) 4_565 3_565 ?
S11 Ba' S19 148.1(11) 4_565 3_565 ?
Ba12 Ba' S14 72.0(13) . 2 ?
S14 Ba' S14 105.0(5) 4_565 2 ?
S13 Ba' S14 121.8(4) 4_565 2 ?
S11 Ba' S14 65.8(2) 4_565 2 ?
S19 Ba' S14 141.7(7) 3_565 2 ?
Ba12 Ba' S11 77.5(11) . 2 ?
S14 Ba' S11 70.1(3) 4_565 2 ?
S13 Ba' S11 170.5(9) 4_565 2 ?
S11 Ba' S11 110.0(4) 4_565 2 ?
S19 Ba' S11 79.7(3) 3_565 2 ?
S14 Ba' S11 67.1(3) 2 2 ?
Ba12 Ba' Sn2 89.6(14) . . ?
S14 Ba' Sn2 109.1(6) 4_565 . ?
S13 Ba' Sn2 84.9(3) 4_565 . ?
S11 Ba' Sn2 38.87(12) 4_565 . ?
S19 Ba' Sn2 171.1(10) 3_565 . ?
S14 Ba' Sn2 37.80(14) 2 . ?
S11 Ba' Sn2 103.3(3) 2 . ?
Ba12 Ba' Ba' 109.8(16) . 3_565 ?
S14 Ba' Ba' 59.1(8) 4_565 3_565 ?
S13 Ba' Ba' 129.4(11) 4_565 3_565 ?
S11 Ba' Ba' 56.8(5) 4_565 3_565 ?
S19 Ba' Ba' 124.4(6) 3_565 3_565 ?
S14 Ba' Ba' 46.0(5) 2 3_565 ?
S11 Ba' Ba' 53.2(3) 2 3_565 ?
Sn2 Ba' Ba' 62.7(3) . 3_565 ?
Ba12 Ba' Sn2 109.6(11) . 3_565 ?
S14 Ba' Sn2 35.88(18) 4_565 3_565 ?
S13 Ba' Sn2 134.5(10) 4_565 3_565 ?
S11 Ba' Sn2 101.9(7) 4_565 3_565 ?
S19 Ba' Sn2 67.1(3) 3_565 3_565 ?
S14 Ba' Sn2 94.2(3) 2 3_565 ?
S11 Ba' Sn2 36.79(16) 2 3_565 ?
Sn2 Ba' Sn2 120.2(4) . 3_565 ?
Ba' Ba' Sn2 57.5(4) 3_565 3_565 ?
Ba12 Ba' Ba12 117.8(13) . 3_565 ?
S14 Ba' Ba12 52.7(4) 4_565 3_565 ?
S13 Ba' Ba12 123.4(8) 4_565 3_565 ?
S11 Ba' Ba12 52.6(3) 4_565 3_565 ?
S19 Ba' Ba12 123.3(5) 3_565 3_565 ?
S14 Ba' Ba12 52.60(17) 2 3_565 ?
S11 Ba' Ba12 57.97(19) 2 3_565 ?
Sn2 Ba' Ba12 64.55(19) . 3_565 ?
Ba' Ba' Ba12 8.1(5) 3_565 3_565 ?
Sn2 Ba' Ba12 56.3(3) 3_565 3_565 ?
Ba12 Ba' Ba3 169.5(12) . 4_565 ?
S14 Ba' Ba3 44.8(5) 4_565 4_565 ?
S13 Ba' Ba3 62.2(6) 4_565 4_565 ?
S11 Ba' Ba3 48.4(4) 4_565 4_565 ?
S19 Ba' Ba3 99.7(7) 3_565 4_565 ?
S14 Ba' Ba3 110.4(5) 2 4_565 ?
S11 Ba' Ba3 112.9(7) 2 4_565 ?
Sn2 Ba' Ba3 86.9(5) . 4_565 ?
Ba' Ba' Ba3 77.3(10) 3_565 4_565 ?
Sn2 Ba' Ba3 80.7(6) 3_565 4_565 ?
Ba12 Ba' Ba3 69.4(5) 3_565 4_565 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         3.886
_refine_diff_density_min         -3.032
_refine_diff_density_rms         0.468
