 
data_compd1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba18 F18 In8 S21' 
_chemical_formula_weight          4405.97 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'In'  'In'  -0.7276   1.3100 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            tetragonal 
_symmetry_space_group_name_H-M    P42/ncm 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y+1/2, x, z+1/2' 
 '-x+1/2, -y+1/2, z' 
 'y, -x+1/2, z+1/2' 
 'x+1/2, -y, -z+1/2' 
 'y+1/2, x+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 '-y, -x, -z' 
 '-x, -y, -z' 
 'y-1/2, -x, -z-1/2' 
 'x-1/2, y-1/2, -z' 
 '-y, x-1/2, -z-1/2' 
 '-x-1/2, y, z-1/2' 
 '-y-1/2, -x-1/2, z' 
 'x, -y-1/2, z-1/2' 
 'y, x, z' 
 
_cell_length_a                    22.0703(8) 
_cell_length_b                    22.0703(8) 
_cell_length_c                    12.6143(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      6144.4(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     14801 
_cell_measurement_theta_min       2.0634 
_cell_measurement_theta_max       27.5010 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_max           0.2000 
_exptl_crystal_size_mid           0.1600 
_exptl_crystal_size_min           0.1200 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.763 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              7592 
_exptl_absorpt_coefficient_mu     15.028 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.070  
_exptl_absorpt_correction_T_max   0.165 
_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   Saturn70 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  28.5714 
_diffrn_standards_number          7219 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             40380 
_diffrn_reflns_av_R_equivalents   0.0393 
_diffrn_reflns_av_sigmaI/netI     0.0156 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        27 
_diffrn_reflns_limit_k_min        -27 
_diffrn_reflns_limit_k_max        27 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          2.62 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              3151  
_reflns_number_gt                 2908 
_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)+(0.0658P)²+177.5827P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3079 
_refine_ls_number_parameters      166 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0474 
_refine_ls_R_factor_gt            0.0443 
_refine_ls_wR_factor_ref          0.1454 
_refine_ls_wR_factor_gt           0.1426 
_refine_ls_goodness_of_fit_ref    1.166 
_refine_ls_restrained_S_all       1.166 
_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 0.15494(3) 0.55481(3) 0.13084(5) 0.0096(2) Uani 1 1 d . . . 
Ba2 Ba 0.35218(3) 0.55390(3) 0.12456(4) 0.0092(2) Uani 1 1 d . . . 
Ba3 Ba 0.65035(3) 0.25019(2) 0.37599(4) 0.0092(2) Uani 1 1 d . . . 
Ba4 Ba 0.24971(2) 0.04058(3) 0.37985(5) 0.0102(2) Uani 1 1 d . . . 
Ba5 Ba 0.0000 0.0000 0.5000 0.0537(5) Uani 1 4 d S . . 
Ba6 Ba 0.2500 0.2500 0.29520(11) 0.0165(3) Uani 1 4 d S . . 
In1 In 0.16044(4) 0.16044(4) 0.07367(8) 0.0165(3) Uani 1 2 d S . . 
In2 In 0.07442(3) 0.07442(3) -0.16767(8) 0.0121(3) Uani 1 2 d S . . 
In3 In 0.08051(3) 0.08051(3) 0.31438(8) 0.0124(3) Uani 1 2 d S . . 
In4 In 0.34350(4) 0.15650(4) 0.07953(9) 0.0181(3) Uani 1 2 d SU . . 
S1 S 0.08185(12) 0.08185(12) 0.1217(3) 0.0143(7) Uani 1 2 d S . . 
S2 S 0.07793(12) 0.07793(12) -0.3684(3) 0.0146(7) Uani 1 2 d S . . 
S3 S 0.15417(11) 0.15417(11) -0.1222(3) 0.0105(7) Uani 1 2 d S . . 
S4 S 0.15516(11) 0.15516(11) 0.3824(3) 0.0113(7) Uani 1 2 d S . . 
S5 S 0.25102(11) 0.10048(17) 0.1361(2) 0.0236(7) Uani 1 1 d . . . 
S6 S 0.2500 0.2500 0.0506(6) 0.0346(16) Uani 1 4 d SU . . 
S7 S -0.01832(11) 0.11123(12) 0.3801(2) 0.0145(5) Uani 1 1 d . . . 
S8 S -0.02010(11) 0.12017(11) -0.12375(18) 0.0110(5) Uani 1 1 d . . . 
F1 F 0.2500 0.7500 0.2500 0.016(3) Uani 1 4 d S . . 
F2 F 0.6525(3) 0.1525(3) 0.5000 0.0139(18) Uani 1 2 d S . . 
F3 F 0.2544(2) 0.5511(3) 0.2464(5) 0.0133(13) Uani 1 1 d . . . 
F4 F 0.2507(2) 0.5521(3) 0.0088(5) 0.0138(13) Uani 1 1 d . . . 
F5 F 0.1521(3) 0.6521(3) 0.0000 0.0140(18) Uani 1 2 d S . . 
F6 F 0.6528(3) 0.1534(3) 0.2501(4) 0.0145(14) Uani 1 1 d . . . 
F7 F 0.2500 0.7500 0.0000 0.015(3) Uani 1 4 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ba1 F4 2.616(6) . ? 
Ba1 F6 2.634(6) 16 ? 
Ba1 F3 2.636(6) . ? 
Ba1 F5 2.709(4) . ? 
Ba1 S7 3.265(3) 7 ? 
Ba1 S8 3.280(2) 4 ? 
Ba1 S2 3.3869(11) 4 ? 
Ba1 S7 3.403(3) 4_554 ? 
Ba1 Ba5 3.9850(6) 4_554 ? 
Ba1 Ba3 4.2928(8) 16 ? 
Ba1 Ba3 4.3058(8) 5_465 ? 
Ba1 Ba2 4.3252(8) 10_566 ? 
Ba2 F3 2.650(6) . ? 
Ba2 F4 2.674(6) . ? 
Ba2 F2 2.685(5) 2_554 ? 
Ba2 F6 2.708(6) 7_655 ? 
Ba2 S8 3.176(2) 11_665 ? 
Ba2 S8 3.277(2) 14_665 ? 
Ba2 S1 3.3312(14) 3 ? 
Ba2 S7 3.415(3) 14_665 ? 
Ba2 In3 4.0915(9) 3 ? 
Ba2 Ba2 4.2975(11) 8_665 ? 
Ba2 Ba1 4.3252(8) 12_666 ? 
Ba2 Ba3 4.3326(8) 7_655 ? 
Ba3 F6 2.663(6) . ? 
Ba3 F5 2.665(5) 4 ? 
Ba3 F2 2.665(4) . ? 
Ba3 F6 2.669(6) 10_666 ? 
Ba3 F7 2.6990(6) 2_655 ? 
Ba3 F1 2.7135(6) 5_565 ? 
Ba3 F3 2.735(6) 16 ? 
Ba3 F4 2.740(6) 4 ? 
Ba3 Ba4 4.2141(9) 14_665 ? 
Ba3 Ba1 4.2928(8) 16 ? 
Ba3 Ba1 4.3058(8) 5_565 ? 
Ba3 Ba2 4.3326(8) 7_645 ? 
Ba4 F4 2.613(6) 15_566 ? 
Ba4 F3 2.633(6) 3 ? 
Ba4 S8 3.169(2) 2 ? 
Ba4 S4 3.279(3) . ? 
Ba4 S3 3.284(3) 2 ? 
Ba4 S7 3.321(3) 16 ? 
Ba4 S5 3.348(3) . ? 
Ba4 S5 3.492(3) 13_656 ? 
Ba4 In3 3.9247(8) . ? 
Ba4 In2 3.9979(8) 2 ? 
Ba4 Ba3 4.2141(9) 14_665 ? 
Ba4 Ba1 4.3275(8) 3 ? 
Ba5 S7 2.911(3) 16 ? 
Ba5 S7 2.911(3) 9_556 ? 
Ba5 S7 2.911(3) . ? 
Ba5 S7 2.911(3) 8_556 ? 
Ba5 S2 2.945(4) 1_556 ? 
Ba5 S2 2.945(4) 9 ? 
Ba5 In3 3.4348(10) . ? 
Ba5 In3 3.4348(10) 9_556 ? 
Ba5 Ba1 3.9850(6) 15_566 ? 
Ba5 Ba1 3.9850(6) 10_556 ? 
Ba5 Ba1 3.9850(6) 2 ? 
Ba5 Ba1 3.9850(6) 7_545 ? 
Ba6 S6 3.086(7) . ? 
Ba6 S4 3.158(3) 3 ? 
Ba6 S4 3.158(3) . ? 
Ba6 S3 3.167(3) 2 ? 
Ba6 S3 3.167(3) 4 ? 
Ba6 S6 3.221(7) 2 ? 
Ba6 In1 3.9525(15) . ? 
Ba6 In1 3.9525(15) 3 ? 
Ba6 In4 3.9897(15) . ? 
Ba6 In4 3.9897(15) 3 ? 
Ba6 Ba4 4.7437(8) 14_665 ? 
Ba6 Ba4 4.7437(8) 3 ? 
In1 S3 2.479(4) . ? 
In1 S5 2.523(3) . ? 
In1 S5 2.523(3) 16 ? 
In1 S1 2.527(4) . ? 
In1 S6 2.8105(13) . ? 
In2 S8 2.383(2) 16 ? 
In2 S8 2.383(2) . ? 
In2 S2 2.534(4) . ? 
In2 S3 2.554(4) . ? 
In2 Ba4 3.9979(8) 13_655 ? 
In2 Ba4 3.9979(8) 4_554 ? 
In3 S7 2.430(3) 16 ? 
In3 S7 2.430(3) . ? 
In3 S1 2.431(4) . ? 
In3 S4 2.483(4) . ? 
In3 Ba4 3.9247(8) 16 ? 
In3 Ba2 4.0915(9) 3 ? 
In3 Ba2 4.0915(9) 14_665 ? 
In4 S4 2.487(4) 2_554 ? 
In4 S5 2.491(3) 14_665 ? 
In4 S5 2.491(3) . ? 
In4 S2 2.539(4) 2 ? 
In4 S6 2.9411(15) . ? 
S1 Ba2 3.3312(14) 3 ? 
S1 Ba2 3.3312(14) 14_665 ? 
S2 In4 2.539(4) 4_554 ? 
S2 Ba5 2.945(4) 1_554 ? 
S2 Ba1 3.3869(11) 15_565 ? 
S2 Ba1 3.3869(11) 2_554 ? 
S3 Ba6 3.167(3) 2_554 ? 
S3 Ba4 3.284(3) 13_655 ? 
S3 Ba4 3.284(3) 4_554 ? 
S4 In4 2.487(4) 4 ? 
S4 Ba4 3.279(3) 16 ? 
S5 Ba4 3.492(3) 13_655 ? 
S6 In1 2.8105(13) 3 ? 
S6 In4 2.9411(15) 3 ? 
S6 Ba6 3.221(7) 2_554 ? 
S7 Ba1 3.265(3) 7_545 ? 
S7 Ba4 3.321(3) 16 ? 
S7 Ba1 3.403(3) 2 ? 
S7 Ba2 3.415(3) 14_665 ? 
S8 Ba4 3.169(2) 4_554 ? 
S8 Ba2 3.176(2) 11 ? 
S8 Ba2 3.277(2) 14_665 ? 
S8 Ba1 3.280(2) 2_554 ? 
F1 Ba3 2.7135(6) 14_675 ? 
F1 Ba3 2.7135(6) 16 ? 
F1 Ba3 2.7135(6) 7_655 ? 
F1 Ba3 2.7135(6) 5_465 ? 
F2 Ba3 2.665(4) 6_546 ? 
F2 Ba2 2.685(5) 7_645 ? 
F2 Ba2 2.685(5) 4 ? 
F3 Ba4 2.633(6) 3 ? 
F3 Ba3 2.735(6) 16 ? 
F4 Ba4 2.613(6) 15_565 ? 
F4 Ba3 2.740(6) 2_554 ? 
F5 Ba3 2.665(5) 5_465 ? 
F5 Ba3 2.665(5) 2_554 ? 
F5 Ba1 2.709(4) 6_455 ? 
F6 Ba1 2.634(6) 16 ? 
F6 Ba3 2.669(6) 12_656 ? 
F6 Ba2 2.708(6) 7_645 ? 
F7 Ba3 2.6990(6) 7_655 ? 
F7 Ba3 2.6990(6) 2_554 ? 
F7 Ba3 2.6990(6) 5_465 ? 
F7 Ba3 2.6990(6) 4_564 ? 
 
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 
F4 Ba1 F6 111.4(2) . 16 ? 
F4 Ba1 F3 69.63(19) . . ? 
F6 Ba1 F3 73.79(18) 16 . ? 
F4 Ba1 F5 71.23(15) . . ? 
F6 Ba1 F5 72.37(14) 16 . ? 
F3 Ba1 F5 112.4(2) . . ? 
F4 Ba1 S7 136.88(14) . 7 ? 
F6 Ba1 S7 72.49(13) 16 7 ? 
F3 Ba1 S7 143.54(14) . 7 ? 
F5 Ba1 S7 69.54(11) . 7 ? 
F4 Ba1 S8 137.67(14) . 4 ? 
F6 Ba1 S8 69.49(13) 16 4 ? 
F3 Ba1 S8 70.47(14) . 4 ? 
F5 Ba1 S8 139.00(5) . 4 ? 
S7 Ba1 S8 85.02(6) 7 4 ? 
F4 Ba1 S2 112.79(15) . 4 ? 
F6 Ba1 S2 134.57(14) 16 4 ? 
F3 Ba1 S2 112.90(15) . 4 ? 
F5 Ba1 S2 132.51(15) . 4 ? 
S7 Ba1 S2 82.34(8) 7 4 ? 
S8 Ba1 S2 71.21(8) 4 4 ? 
F4 Ba1 S7 71.13(14) . 4_554 ? 
F6 Ba1 S7 136.16(12) 16 4_554 ? 
F3 Ba1 S7 137.94(14) . 4_554 ? 
F5 Ba1 S7 67.34(11) . 4_554 ? 
S7 Ba1 S7 77.82(8) 7 4_554 ? 
S8 Ba1 S7 139.07(7) 4 4_554 ? 
S2 Ba1 S7 69.86(7) 4 4_554 ? 
F4 Ba1 Ba5 116.27(13) . 4_554 ? 
F6 Ba1 Ba5 118.32(13) 16 4_554 ? 
F3 Ba1 Ba5 159.07(13) . 4_554 ? 
F5 Ba1 Ba5 88.19(14) . 4_554 ? 
S7 Ba1 Ba5 46.03(5) 7 4_554 ? 
S8 Ba1 Ba5 96.85(5) 4 4_554 ? 
S2 Ba1 Ba5 46.22(6) 4 4_554 ? 
S7 Ba1 Ba5 45.57(5) 4_554 4_554 ? 
F4 Ba1 Ba3 92.27(13) . 16 ? 
F6 Ba1 Ba3 36.08(12) 16 16 ? 
F3 Ba1 Ba3 37.75(13) . 16 ? 
F5 Ba1 Ba3 93.49(13) . 16 ? 
S7 Ba1 Ba3 107.19(5) 7 16 ? 
S8 Ba1 Ba3 63.22(5) 4 16 ? 
S2 Ba1 Ba3 131.96(6) 4 16 ? 
S7 Ba1 Ba3 157.60(5) 4_554 16 ? 
Ba5 Ba1 Ba3 150.189(16) 4_554 16 ? 
F4 Ba1 Ba3 91.72(14) . 5_465 ? 
F6 Ba1 Ba3 35.98(12) 16 5_465 ? 
F3 Ba1 Ba3 93.55(13) . 5_465 ? 
F5 Ba1 Ba3 36.39(7) . 5_465 ? 
S7 Ba1 Ba3 66.19(5) 7 5_465 ? 
S8 Ba1 Ba3 104.29(4) 4 5_465 ? 
S2 Ba1 Ba3 148.52(6) 4 5_465 ? 
S7 Ba1 Ba3 102.20(4) 4_554 5_465 ? 
Ba5 Ba1 Ba3 105.957(16) 4_554 5_465 ? 
Ba3 Ba1 Ba3 62.289(17) 16 5_465 ? 
F4 Ba1 Ba2 147.93(14) . 10_566 ? 
F6 Ba1 Ba2 36.51(13) 16 10_566 ? 
F3 Ba1 Ba2 92.85(13) . 10_566 ? 
F5 Ba1 Ba2 92.665(17) . 10_566 ? 
S7 Ba1 Ba2 51.18(5) 7 10_566 ? 
S8 Ba1 Ba2 46.92(4) 4 10_566 ? 
S2 Ba1 Ba2 98.62(6) 4 10_566 ? 
S7 Ba1 Ba2 128.98(5) 4_554 10_566 ? 
Ba5 Ba1 Ba2 89.834(13) 4_554 10_566 ? 
Ba3 Ba1 Ba2 60.362(13) 16 10_566 ? 
Ba3 Ba1 Ba2 61.819(14) 5_465 10_566 ? 
F3 Ba2 F4 68.56(18) . . ? 
F3 Ba2 F2 109.1(2) . 2_554 ? 
F4 Ba2 F2 70.15(15) . 2_554 ? 
F3 Ba2 F6 69.37(17) . 7_655 ? 
F4 Ba2 F6 107.30(19) . 7_655 ? 
F2 Ba2 F6 71.54(14) 2_554 7_655 ? 
F3 Ba2 S8 137.35(13) . 11_665 ? 
F4 Ba2 S8 138.46(14) . 11_665 ? 
F2 Ba2 S8 70.05(10) 2_554 11_665 ? 
F6 Ba2 S8 70.37(13) 7_655 11_665 ? 
F3 Ba2 S8 134.47(13) . 14_665 ? 
F4 Ba2 S8 68.31(13) . 14_665 ? 
F2 Ba2 S8 68.42(10) 2_554 14_665 ? 
F6 Ba2 S8 138.60(12) 7_655 14_665 ? 
S8 Ba2 S8 86.36(7) 11_665 14_665 ? 
F3 Ba2 S1 109.94(15) . 3 ? 
F4 Ba2 S1 110.29(15) . 3 ? 
F2 Ba2 S1 137.64(14) 2_554 3 ? 
F6 Ba2 S1 138.86(14) 7_655 3 ? 
S8 Ba2 S1 91.51(8) 11_665 3 ? 
S8 Ba2 S1 72.75(8) 14_665 3 ? 
F3 Ba2 S7 68.88(13) . 14_665 ? 
F4 Ba2 S7 135.26(14) . 14_665 ? 
F2 Ba2 S7 138.38(5) 2_554 14_665 ? 
F6 Ba2 S7 69.19(12) 7_655 14_665 ? 
S8 Ba2 S7 84.21(6) 11_665 14_665 ? 
S8 Ba2 S7 143.70(7) 14_665 14_665 ? 
S1 Ba2 S7 72.55(7) 3 14_665 ? 
F3 Ba2 In3 86.52(13) . 3 ? 
F4 Ba2 In3 127.81(14) . 3 ? 
F2 Ba2 In3 160.67(11) 2_554 3 ? 
F6 Ba2 In3 105.11(12) 7_655 3 ? 
S8 Ba2 In3 90.78(5) 11_665 3 ? 
S8 Ba2 In3 109.07(5) 14_665 3 ? 
S1 Ba2 In3 36.45(6) 3 3 ? 
S7 Ba2 In3 36.38(4) 14_665 3 ? 
F3 Ba2 Ba2 145.91(13) . 8_665 ? 
F4 Ba2 Ba2 90.67(13) . 8_665 ? 
F2 Ba2 Ba2 36.86(13) 2_554 8_665 ? 
F6 Ba2 Ba2 93.17(11) 7_655 8_665 ? 
S8 Ba2 Ba2 49.26(4) 11_665 8_665 ? 
S8 Ba2 Ba2 47.24(4) 14_665 8_665 ? 
S1 Ba2 Ba2 102.42(6) 3 8_665 ? 
S7 Ba2 Ba2 133.40(5) 14_665 8_665 ? 
In3 Ba2 Ba2 127.051(15) 3 8_665 ? 
F3 Ba2 Ba1 89.14(12) . 12_666 ? 
F4 Ba2 Ba1 142.64(13) . 12_666 ? 
F2 Ba2 Ba1 91.021(18) 2_554 12_666 ? 
F6 Ba2 Ba1 35.36(12) 7_655 12_666 ? 
S8 Ba2 Ba1 48.97(4) 11_665 12_666 ? 
S8 Ba2 Ba1 135.30(5) 14_665 12_666 ? 
S1 Ba2 Ba1 105.31(6) 3 12_666 ? 
S7 Ba2 Ba1 48.15(4) 14_665 12_666 ? 
In3 Ba2 Ba1 77.526(19) 3 12_666 ? 
Ba2 Ba2 Ba1 92.521(19) 8_665 12_666 ? 
F3 Ba2 Ba3 90.80(13) . 7_655 ? 
F4 Ba2 Ba3 90.18(14) . 7_655 ? 
F2 Ba2 Ba3 35.76(7) 2_554 7_655 ? 
F6 Ba2 Ba3 35.87(11) 7_655 7_655 ? 
S8 Ba2 Ba3 63.31(5) 11_665 7_655 ? 
S8 Ba2 Ba3 103.21(4) 14_665 7_655 ? 
S1 Ba2 Ba3 154.81(6) 3 7_655 ? 
S7 Ba2 Ba3 103.56(4) 14_665 7_655 ? 
In3 Ba2 Ba3 136.93(2) 3 7_655 ? 
Ba2 Ba2 Ba3 61.493(13) 8_665 7_655 ? 
Ba1 Ba2 Ba3 59.449(13) 12_666 7_655 ? 
F6 Ba3 F5 177.92(16) . 4 ? 
F6 Ba3 F2 72.56(14) . . ? 
F5 Ba3 F2 108.07(11) 4 . ? 
F6 Ba3 F6 106.75(12) . 10_666 ? 
F5 Ba3 F6 72.53(13) 4 10_666 ? 
F2 Ba3 F6 177.48(16) . 10_666 ? 
F6 Ba3 F7 109.16(12) . 2_655 ? 
F5 Ba3 F7 69.46(14) 4 2_655 ? 
F2 Ba3 F7 69.16(14) . 2_655 ? 
F6 Ba3 F7 109.04(12) 10_666 2_655 ? 
F6 Ba3 F1 68.49(13) . 5_565 ? 
F5 Ba3 F1 109.47(7) 4 5_565 ? 
F2 Ba3 F1 109.17(7) . 5_565 ? 
F6 Ba3 F1 68.40(13) 10_666 5_565 ? 
F7 Ba3 F1 71.274(16) 2_655 5_565 ? 
F6 Ba3 F3 71.74(17) . 16 ? 
F5 Ba3 F3 109.57(19) 4 16 ? 
F2 Ba3 F3 113.10(19) . 16 ? 
F6 Ba3 F3 68.70(17) 10_666 16 ? 
F7 Ba3 F3 177.73(12) 2_655 16 ? 
F1 Ba3 F3 107.41(13) 5_565 16 ? 
F6 Ba3 F4 112.00(17) . 4 ? 
F5 Ba3 F4 70.03(13) 4 4 ? 
F2 Ba3 F4 69.46(13) . 4 ? 
F6 Ba3 F4 112.95(18) 10_666 4 ? 
F7 Ba3 F4 106.90(13) 2_655 4 ? 
F1 Ba3 F4 178.10(13) 5_565 4 ? 
F3 Ba3 F4 74.43(19) 16 4 ? 
F6 Ba3 Ba4 91.56(12) . 14_665 ? 
F5 Ba3 Ba4 90.41(12) 4 14_665 ? 
F2 Ba3 Ba4 90.64(12) . 14_665 ? 
F6 Ba3 Ba4 91.81(13) 10_666 14_665 ? 
F7 Ba3 Ba4 143.91(2) 2_655 14_665 ? 
F1 Ba3 Ba4 144.81(2) 5_565 14_665 ? 
F3 Ba3 Ba4 37.43(13) 16 14_665 ? 
F4 Ba3 Ba4 37.02(13) 4 14_665 ? 
F6 Ba3 Ba1 35.63(12) . 16 ? 
F5 Ba3 Ba1 145.73(14) 4 16 ? 
F2 Ba3 Ba1 92.01(12) . 16 ? 
F6 Ba3 Ba1 88.63(11) 10_666 16 ? 
F7 Ba3 Ba1 144.789(19) 2_655 16 ? 
F1 Ba3 Ba1 88.595(16) 5_565 16 ? 
F3 Ba3 Ba1 36.16(12) 16 16 ? 
F4 Ba3 Ba1 92.75(12) 4 16 ? 
Ba4 Ba3 Ba1 61.146(13) 14_665 16 ? 
F6 Ba3 Ba1 142.15(12) . 5_565 ? 
F5 Ba3 Ba1 37.10(7) 4 5_565 ? 
F2 Ba3 Ba1 145.12(8) . 5_565 ? 
F6 Ba3 Ba1 35.44(11) 10_666 5_565 ? 
F7 Ba3 Ba1 89.655(16) 2_655 5_565 ? 
F1 Ba3 Ba1 88.324(16) 5_565 5_565 ? 
F3 Ba3 Ba1 88.45(12) 16 5_565 ? 
F4 Ba3 Ba1 92.18(11) 4 5_565 ? 
Ba4 Ba3 Ba1 91.331(15) 14_665 5_565 ? 
Ba1 Ba3 Ba1 119.119(14) 16 5_565 ? 
F6 Ba3 Ba2 36.58(12) . 7_645 ? 
F5 Ba3 Ba2 144.14(7) 4 7_645 ? 
F2 Ba3 Ba2 36.08(8) . 7_645 ? 
F6 Ba3 Ba2 143.32(12) 10_666 7_645 ? 
F7 Ba3 Ba2 90.565(15) 2_655 7_645 ? 
F1 Ba3 Ba2 90.456(15) 5_565 7_645 ? 
F3 Ba3 Ba2 91.30(12) 16 7_645 ? 
F4 Ba3 Ba2 89.06(11) 4 7_645 ? 
Ba4 Ba3 Ba2 89.294(15) 14_665 7_645 ? 
Ba1 Ba3 Ba2 60.189(13) 16 7_645 ? 
Ba1 Ba3 Ba2 178.619(19) 5_565 7_645 ? 
F4 Ba4 F3 78.28(19) 15_566 3 ? 
F4 Ba4 S8 70.76(12) 15_566 2 ? 
F3 Ba4 S8 72.38(13) 3 2 ? 
F4 Ba4 S4 127.09(14) 15_566 . ? 
F3 Ba4 S4 125.23(14) 3 . ? 
S8 Ba4 S4 154.53(8) 2 . ? 
F4 Ba4 S3 126.66(14) 15_566 2 ? 
F3 Ba4 S3 127.12(13) 3 2 ? 
S8 Ba4 S3 74.76(8) 2 2 ? 
S4 Ba4 S3 79.77(9) . 2 ? 
F4 Ba4 S7 72.59(13) 15_566 16 ? 
F3 Ba4 S7 70.64(13) 3 16 ? 
S8 Ba4 S7 131.95(7) 2 16 ? 
S4 Ba4 S7 73.51(7) . 16 ? 
S3 Ba4 S7 153.28(8) 2 16 ? 
F4 Ba4 S5 151.73(15) 15_566 . ? 
F3 Ba4 S5 73.52(15) 3 . ? 
S8 Ba4 S5 98.39(7) 2 . ? 
S4 Ba4 S5 73.13(8) . . ? 
S3 Ba4 S5 71.68(8) 2 . ? 
S7 Ba4 S5 99.41(7) 16 . ? 
F4 Ba4 S5 73.77(15) 15_566 13_656 ? 
F3 Ba4 S5 151.93(14) 3 13_656 ? 
S8 Ba4 S5 100.22(6) 2 13_656 ? 
S4 Ba4 S5 72.31(8) . 13_656 ? 
S3 Ba4 S5 73.82(8) 2 13_656 ? 
S7 Ba4 S5 98.22(6) 16 13_656 ? 
S5 Ba4 S5 134.49(12) . 13_656 ? 
F4 Ba4 In3 108.35(12) 15_566 . ? 
F3 Ba4 In3 90.30(12) 3 . ? 
S8 Ba4 In3 162.57(5) 2 . ? 
S4 Ba4 In3 39.04(6) . . ? 
S3 Ba4 In3 116.20(6) 2 . ? 
S7 Ba4 In3 38.05(5) 16 . ? 
S5 Ba4 In3 74.11(5) . . ? 
S5 Ba4 In3 96.05(5) 13_656 . ? 
F4 Ba4 In2 103.37(12) 15_566 2 ? 
F3 Ba4 In2 94.65(12) 3 2 ? 
S8 Ba4 In2 36.58(5) 2 2 ? 
S4 Ba4 In2 118.38(6) . 2 ? 
S3 Ba4 In2 39.56(6) 2 2 ? 
S7 Ba4 In2 165.18(5) 16 2 ? 
S5 Ba4 In2 77.30(5) . 2 ? 
S5 Ba4 In2 94.16(5) 13_656 2 ? 
In3 Ba4 In2 148.24(3) . 2 ? 
F4 Ba4 Ba3 39.15(14) 15_566 14_665 ? 
F3 Ba4 Ba3 39.15(13) 3 14_665 ? 
S8 Ba4 Ba3 64.96(5) 2 14_665 ? 
S4 Ba4 Ba3 140.50(6) . 14_665 ? 
S3 Ba4 Ba3 139.72(6) 2 14_665 ? 
S7 Ba4 Ba3 66.99(5) 16 14_665 ? 
S5 Ba4 Ba3 112.60(7) . 14_665 ? 
S5 Ba4 Ba3 112.91(6) 13_656 14_665 ? 
In3 Ba4 Ba3 102.863(19) . 14_665 ? 
In2 Ba4 Ba3 100.634(18) 2 14_665 ? 
F4 Ba4 Ba1 93.83(13) 15_566 3 ? 
F3 Ba4 Ba1 34.81(12) 3 3 ? 
S8 Ba4 Ba1 48.95(4) 2 3 ? 
S4 Ba4 Ba1 133.77(6) . 3 ? 
S3 Ba4 Ba1 92.95(6) 2 3 ? 
S7 Ba4 Ba1 104.95(5) 16 3 ? 
S5 Ba4 Ba1 61.39(6) . 3 ? 
S5 Ba4 Ba1 149.12(5) 13_656 3 ? 
In3 Ba4 Ba1 114.78(2) . 3 ? 
In2 Ba4 Ba1 60.653(17) 2 3 ? 
Ba3 Ba4 Ba1 60.324(13) 14_665 3 ? 
S7 Ba5 S7 92.04(10) 16 9_556 ? 
S7 Ba5 S7 87.96(10) 16 . ? 
S7 Ba5 S7 180.0 9_556 . ? 
S7 Ba5 S7 180.00(6) 16 8_556 ? 
S7 Ba5 S7 87.96(10) 9_556 8_556 ? 
S7 Ba5 S7 92.04(10) . 8_556 ? 
S7 Ba5 S2 83.19(7) 16 1_556 ? 
S7 Ba5 S2 96.81(7) 9_556 1_556 ? 
S7 Ba5 S2 83.19(7) . 1_556 ? 
S7 Ba5 S2 96.81(7) 8_556 1_556 ? 
S7 Ba5 S2 96.81(7) 16 9 ? 
S7 Ba5 S2 83.19(7) 9_556 9 ? 
S7 Ba5 S2 96.81(7) . 9 ? 
S7 Ba5 S2 83.19(7) 8_556 9 ? 
S2 Ba5 S2 180.00(8) 1_556 9 ? 
S7 Ba5 In3 44.08(5) 16 . ? 
S7 Ba5 In3 135.92(5) 9_556 . ? 
S7 Ba5 In3 44.08(5) . . ? 
S7 Ba5 In3 135.92(5) 8_556 . ? 
S2 Ba5 In3 77.29(7) 1_556 . ? 
S2 Ba5 In3 102.71(7) 9 . ? 
S7 Ba5 In3 135.92(5) 16 9_556 ? 
S7 Ba5 In3 44.08(5) 9_556 9_556 ? 
S7 Ba5 In3 135.92(5) . 9_556 ? 
S7 Ba5 In3 44.08(5) 8_556 9_556 ? 
S2 Ba5 In3 102.71(7) 1_556 9_556 ? 
S2 Ba5 In3 77.29(7) 9 9_556 ? 
In3 Ba5 In3 180.00(4) . 9_556 ? 
S7 Ba5 Ba1 56.59(5) 16 15_566 ? 
S7 Ba5 Ba1 53.83(5) 9_556 15_566 ? 
S7 Ba5 Ba1 126.17(5) . 15_566 ? 
S7 Ba5 Ba1 123.41(5) 8_556 15_566 ? 
S2 Ba5 Ba1 56.126(13) 1_556 15_566 ? 
S2 Ba5 Ba1 123.874(13) 9 15_566 ? 
In3 Ba5 Ba1 89.739(13) . 15_566 ? 
In3 Ba5 Ba1 90.261(13) 9_556 15_566 ? 
S7 Ba5 Ba1 53.83(5) 16 10_556 ? 
S7 Ba5 Ba1 56.59(5) 9_556 10_556 ? 
S7 Ba5 Ba1 123.41(5) . 10_556 ? 
S7 Ba5 Ba1 126.17(5) 8_556 10_556 ? 
S2 Ba5 Ba1 123.874(13) 1_556 10_556 ? 
S2 Ba5 Ba1 56.126(13) 9 10_556 ? 
In3 Ba5 Ba1 90.261(13) . 10_556 ? 
In3 Ba5 Ba1 89.739(13) 9_556 10_556 ? 
Ba1 Ba5 Ba1 69.550(17) 15_566 10_556 ? 
S7 Ba5 Ba1 126.17(5) 16 2 ? 
S7 Ba5 Ba1 123.41(5) 9_556 2 ? 
S7 Ba5 Ba1 56.59(5) . 2 ? 
S7 Ba5 Ba1 53.83(5) 8_556 2 ? 
S2 Ba5 Ba1 56.126(13) 1_556 2 ? 
S2 Ba5 Ba1 123.874(13) 9 2 ? 
In3 Ba5 Ba1 89.739(13) . 2 ? 
In3 Ba5 Ba1 90.261(13) 9_556 2 ? 
Ba1 Ba5 Ba1 110.450(17) 15_566 2 ? 
Ba1 Ba5 Ba1 180.000(16) 10_556 2 ? 
S7 Ba5 Ba1 123.41(5) 16 7_545 ? 
S7 Ba5 Ba1 126.17(5) 9_556 7_545 ? 
S7 Ba5 Ba1 53.83(5) . 7_545 ? 
S7 Ba5 Ba1 56.59(5) 8_556 7_545 ? 
S2 Ba5 Ba1 123.874(13) 1_556 7_545 ? 
S2 Ba5 Ba1 56.126(13) 9 7_545 ? 
In3 Ba5 Ba1 90.261(13) . 7_545 ? 
In3 Ba5 Ba1 89.739(13) 9_556 7_545 ? 
Ba1 Ba5 Ba1 180.0 15_566 7_545 ? 
Ba1 Ba5 Ba1 110.450(17) 10_556 7_545 ? 
Ba1 Ba5 Ba1 69.550(17) 2 7_545 ? 
S6 Ba6 S4 110.38(7) . 3 ? 
S6 Ba6 S4 110.38(7) . . ? 
S4 Ba6 S4 139.24(13) 3 . ? 
S6 Ba6 S3 109.20(6) . 2 ? 
S4 Ba6 S3 83.42(3) 3 2 ? 
S4 Ba6 S3 83.42(3) . 2 ? 
S6 Ba6 S3 109.20(6) . 4 ? 
S4 Ba6 S3 83.42(3) 3 4 ? 
S4 Ba6 S3 83.42(3) . 4 ? 
S3 Ba6 S3 141.60(13) 2 4 ? 
S6 Ba6 S6 180.0 . 2 ? 
S4 Ba6 S6 69.62(7) 3 2 ? 
S4 Ba6 S6 69.62(7) . 2 ? 
S3 Ba6 S6 70.80(6) 2 2 ? 
S3 Ba6 S6 70.80(6) 4 2 ? 
S6 Ba6 In1 45.01(2) . . ? 
S4 Ba6 In1 155.39(7) 3 . ? 
S4 Ba6 In1 65.37(7) . . ? 
S3 Ba6 In1 103.44(4) 2 . ? 
S3 Ba6 In1 103.44(4) 4 . ? 
S6 Ba6 In1 134.99(2) 2 . ? 
S6 Ba6 In1 45.01(2) . 3 ? 
S4 Ba6 In1 65.37(7) 3 3 ? 
S4 Ba6 In1 155.39(7) . 3 ? 
S3 Ba6 In1 103.44(4) 2 3 ? 
S3 Ba6 In1 103.44(4) 4 3 ? 
S6 Ba6 In1 134.99(2) 2 3 ? 
In1 Ba6 In1 90.02(4) . 3 ? 
S6 Ba6 In4 47.01(2) . . ? 
S4 Ba6 In4 103.74(4) 3 . ? 
S4 Ba6 In4 103.74(4) . . ? 
S3 Ba6 In4 62.19(6) 2 . ? 
S3 Ba6 In4 156.21(7) 4 . ? 
S6 Ba6 In4 132.99(2) 2 . ? 
In1 Ba6 In4 61.18(2) . . ? 
In1 Ba6 In4 61.18(2) 3 . ? 
S6 Ba6 In4 47.01(2) . 3 ? 
S4 Ba6 In4 103.74(4) 3 3 ? 
S4 Ba6 In4 103.74(4) . 3 ? 
S3 Ba6 In4 156.21(7) 2 3 ? 
S3 Ba6 In4 62.19(6) 4 3 ? 
S6 Ba6 In4 132.99(2) 2 3 ? 
In1 Ba6 In4 61.18(2) . 3 ? 
In1 Ba6 In4 61.18(2) 3 3 ? 
In4 Ba6 In4 94.02(5) . 3 ? 
S6 Ba6 Ba4 103.009(18) . 14_665 ? 
S4 Ba6 Ba4 43.521(8) 3 14_665 ? 
S4 Ba6 Ba4 124.63(4) . 14_665 ? 
S3 Ba6 Ba4 43.634(8) 2 14_665 ? 
S3 Ba6 Ba4 125.15(4) 4 14_665 ? 
S6 Ba6 Ba4 76.991(18) 2 14_665 ? 
In1 Ba6 Ba4 130.32(2) . 14_665 ? 
In1 Ba6 Ba4 70.806(14) 3 14_665 ? 
In4 Ba6 Ba4 69.528(14) . 14_665 ? 
In4 Ba6 Ba4 131.05(2) 3 14_665 ? 
S6 Ba6 Ba4 103.009(18) . 3 ? 
S4 Ba6 Ba4 43.521(8) 3 3 ? 
S4 Ba6 Ba4 124.63(4) . 3 ? 
S3 Ba6 Ba4 125.15(4) 2 3 ? 
S3 Ba6 Ba4 43.634(8) 4 3 ? 
S6 Ba6 Ba4 76.991(18) 2 3 ? 
In1 Ba6 Ba4 130.32(2) . 3 ? 
In1 Ba6 Ba4 70.806(14) 3 3 ? 
In4 Ba6 Ba4 131.05(2) . 3 ? 
In4 Ba6 Ba4 69.528(14) 3 3 ? 
Ba4 Ba6 Ba4 86.944(15) 14_665 3 ? 
S3 In1 S5 109.02(8) . . ? 
S3 In1 S5 109.02(8) . 16 ? 
S5 In1 S5 137.20(17) . 16 ? 
S3 In1 S1 99.34(12) . . ? 
S5 In1 S1 96.26(8) . . ? 
S5 In1 S1 96.26(8) 16 . ? 
S3 In1 S6 88.57(17) . . ? 
S5 In1 S6 81.03(9) . . ? 
S5 In1 S6 81.03(9) 16 . ? 
S1 In1 S6 172.09(18) . . ? 
S3 In1 Ba6 139.52(9) . . ? 
S5 In1 Ba6 69.24(8) . . ? 
S5 In1 Ba6 69.24(8) 16 . ? 
S1 In1 Ba6 121.14(9) . . ? 
S6 In1 Ba6 50.95(15) . . ? 
S8 In2 S8 133.46(12) 16 . ? 
S8 In2 S2 104.25(7) 16 . ? 
S8 In2 S2 104.25(7) . . ? 
S8 In2 S3 105.01(7) 16 . ? 
S8 In2 S3 105.01(7) . . ? 
S2 In2 S3 100.49(12) . . ? 
S8 In2 Ba4 52.42(6) 16 13_655 ? 
S8 In2 Ba4 153.41(7) . 13_655 ? 
S2 In2 Ba4 97.23(5) . 13_655 ? 
S3 In2 Ba4 54.975(15) . 13_655 ? 
S8 In2 Ba4 153.41(7) 16 4_554 ? 
S8 In2 Ba4 52.42(6) . 4_554 ? 
S2 In2 Ba4 97.23(5) . 4_554 ? 
S3 In2 Ba4 54.975(15) . 4_554 ? 
Ba4 In2 Ba4 109.89(3) 13_655 4_554 ? 
S7 In3 S7 112.59(13) 16 . ? 
S7 In3 S1 110.42(8) 16 . ? 
S7 In3 S1 110.42(8) . . ? 
S7 In3 S4 107.01(8) 16 . ? 
S7 In3 S4 107.01(8) . . ? 
S1 In3 S4 109.23(12) . . ? 
S7 In3 Ba5 56.44(7) 16 . ? 
S7 In3 Ba5 56.44(7) . . ? 
S1 In3 Ba5 133.96(10) . . ? 
S4 In3 Ba5 116.81(9) . . ? 
S7 In3 Ba4 57.40(6) 16 . ? 
S7 In3 Ba4 147.65(7) . . ? 
S1 In3 Ba4 101.63(5) . . ? 
S4 In3 Ba4 56.286(15) . . ? 
Ba5 In3 Ba4 103.45(2) . . ? 
S7 In3 Ba4 147.65(7) 16 16 ? 
S7 In3 Ba4 57.40(6) . 16 ? 
S1 In3 Ba4 101.63(5) . 16 ? 
S4 In3 Ba4 56.286(15) . 16 ? 
Ba5 In3 Ba4 103.45(2) . 16 ? 
Ba4 In3 Ba4 112.52(3) . 16 ? 
S7 In3 Ba2 56.48(6) 16 3 ? 
S7 In3 Ba2 136.71(7) . 3 ? 
S1 In3 Ba2 54.50(3) . 3 ? 
S4 In3 Ba2 116.26(5) . 3 ? 
Ba5 In3 Ba2 102.22(2) . 3 ? 
Ba4 In3 Ba2 67.349(13) . 3 ? 
Ba4 In3 Ba2 153.45(3) 16 3 ? 
S7 In3 Ba2 136.71(7) 16 14_665 ? 
S7 In3 Ba2 56.48(6) . 14_665 ? 
S1 In3 Ba2 54.50(3) . 14_665 ? 
S4 In3 Ba2 116.26(5) . 14_665 ? 
Ba5 In3 Ba2 102.22(2) . 14_665 ? 
Ba4 In3 Ba2 153.45(3) . 14_665 ? 
Ba4 In3 Ba2 67.349(13) 16 14_665 ? 
Ba2 In3 Ba2 100.60(3) 3 14_665 ? 
S4 In4 S5 106.87(8) 2_554 14_665 ? 
S4 In4 S5 106.87(8) 2_554 . ? 
S5 In4 S5 137.03(17) 14_665 . ? 
S4 In4 S2 104.03(12) 2_554 2 ? 
S5 In4 S2 98.43(8) 14_665 2 ? 
S5 In4 S2 98.43(8) . 2 ? 
S4 In4 S6 83.83(16) 2_554 . ? 
S5 In4 S6 78.98(9) 14_665 . ? 
S5 In4 S6 78.98(9) . . ? 
S2 In4 S6 172.14(17) 2 . ? 
S4 In4 Ba6 133.96(9) 2_554 . ? 
S5 In4 Ba6 68.76(9) 14_665 . ? 
S5 In4 Ba6 68.76(9) . . ? 
S2 In4 Ba6 122.01(9) 2 . ? 
S6 In4 Ba6 50.13(14) . . ? 
In3 S1 In1 104.85(14) . . ? 
In3 S1 Ba2 89.05(7) . 3 ? 
In1 S1 Ba2 108.66(6) . 3 ? 
In3 S1 Ba2 89.05(7) . 14_665 ? 
In1 S1 Ba2 108.66(6) . 14_665 ? 
Ba2 S1 Ba2 141.82(12) 3 14_665 ? 
In2 S2 In4 107.48(14) . 4_554 ? 
In2 S2 Ba5 121.83(14) . 1_554 ? 
In4 S2 Ba5 130.69(14) 4_554 1_554 ? 
In2 S2 Ba1 89.53(7) . 15_565 ? 
In4 S2 Ba1 104.32(6) 4_554 15_565 ? 
Ba5 S2 Ba1 77.66(6) 1_554 15_565 ? 
In2 S2 Ba1 89.53(7) . 2_554 ? 
In4 S2 Ba1 104.32(6) 4_554 2_554 ? 
Ba5 S2 Ba1 77.66(6) 1_554 2_554 ? 
Ba1 S2 Ba1 150.23(12) 15_565 2_554 ? 
In1 S3 In2 107.50(13) . . ? 
In1 S3 Ba6 104.67(12) . 2_554 ? 
In2 S3 Ba6 147.83(13) . 2_554 ? 
In1 S3 Ba4 89.92(6) . 13_655 ? 
In2 S3 Ba4 85.46(6) . 13_655 ? 
Ba6 S3 Ba4 94.65(6) 2_554 13_655 ? 
In1 S3 Ba4 89.92(6) . 4_554 ? 
In2 S3 Ba4 85.46(6) . 4_554 ? 
Ba6 S3 Ba4 94.65(6) 2_554 4_554 ? 
Ba4 S3 Ba4 170.43(12) 13_655 4_554 ? 
In3 S4 In4 111.18(14) . 4 ? 
In3 S4 Ba6 139.41(14) . . ? 
In4 S4 Ba6 109.41(12) 4 . ? 
In3 S4 Ba4 84.68(6) . . ? 
In4 S4 Ba4 90.65(6) 4 . ? 
Ba6 S4 Ba4 94.93(6) . . ? 
In3 S4 Ba4 84.68(6) . 16 ? 
In4 S4 Ba4 90.65(6) 4 16 ? 
Ba6 S4 Ba4 94.93(6) . 16 ? 
Ba4 S4 Ba4 169.01(12) . 16 ? 
In4 S5 In1 107.44(13) . . ? 
In4 S5 Ba4 117.79(10) . . ? 
In1 S5 Ba4 119.13(10) . . ? 
In4 S5 Ba4 85.80(8) . 13_655 ? 
In1 S5 Ba4 84.62(8) . 13_655 ? 
Ba4 S5 Ba4 134.48(12) . 13_655 ? 
In1 S6 In1 168.1(3) 3 . ? 
In1 S6 In4 89.26(3) 3 . ? 
In1 S6 In4 89.26(3) . . ? 
In1 S6 In4 89.26(3) 3 3 ? 
In1 S6 In4 89.26(3) . 3 ? 
In4 S6 In4 165.7(3) . 3 ? 
In1 S6 Ba6 84.04(15) 3 . ? 
In1 S6 Ba6 84.04(15) . . ? 
In4 S6 Ba6 82.86(14) . . ? 
In4 S6 Ba6 82.86(14) 3 . ? 
In1 S6 Ba6 95.96(15) 3 2_554 ? 
In1 S6 Ba6 95.96(15) . 2_554 ? 
In4 S6 Ba6 97.14(14) . 2_554 ? 
In4 S6 Ba6 97.14(14) 3 2_554 ? 
Ba6 S6 Ba6 180.0 . 2_554 ? 
In3 S7 Ba5 79.48(8) . . ? 
In3 S7 Ba1 135.07(10) . 7_545 ? 
Ba5 S7 Ba1 80.14(6) . 7_545 ? 
In3 S7 Ba4 84.55(7) . 16 ? 
Ba5 S7 Ba4 136.24(8) . 16 ? 
Ba1 S7 Ba4 135.42(9) 7_545 16 ? 
In3 S7 Ba1 127.50(9) . 2 ? 
Ba5 S7 Ba1 77.84(6) . 2 ? 
Ba1 S7 Ba1 85.93(6) 7_545 2 ? 
Ba4 S7 Ba1 80.37(6) 16 2 ? 
In3 S7 Ba2 87.14(7) . 14_665 ? 
Ba5 S7 Ba2 136.19(9) . 14_665 ? 
Ba1 S7 Ba2 80.66(6) 7_545 14_665 ? 
Ba4 S7 Ba2 82.61(6) 16 14_665 ? 
Ba1 S7 Ba2 139.10(8) 2 14_665 ? 
In2 S8 Ba4 91.00(7) . 4_554 ? 
In2 S8 Ba2 125.53(10) . 11 ? 
Ba4 S8 Ba2 142.43(9) 4_554 11 ? 
In2 S8 Ba2 120.02(9) . 14_665 ? 
Ba4 S8 Ba2 85.05(6) 4_554 14_665 ? 
Ba2 S8 Ba2 83.50(6) 11 14_665 ? 
In2 S8 Ba1 94.83(8) . 2_554 ? 
Ba4 S8 Ba1 84.27(6) 4_554 2_554 ? 
Ba2 S8 Ba1 84.11(6) 11 2_554 ? 
Ba2 S8 Ba1 143.65(9) 14_665 2_554 ? 
Ba3 F1 Ba3 108.30(2) 14_675 16 ? 
Ba3 F1 Ba3 110.062(13) 14_675 7_655 ? 
Ba3 F1 Ba3 110.062(13) 16 7_655 ? 
Ba3 F1 Ba3 110.062(13) 14_675 5_465 ? 
Ba3 F1 Ba3 110.062(13) 16 5_465 ? 
Ba3 F1 Ba3 108.30(2) 7_655 5_465 ? 
Ba3 F2 Ba3 111.9(3) 6_546 . ? 
Ba3 F2 Ba2 111.11(2) 6_546 7_645 ? 
Ba3 F2 Ba2 108.15(2) . 7_645 ? 
Ba3 F2 Ba2 108.15(2) 6_546 4 ? 
Ba3 F2 Ba2 111.11(2) . 4 ? 
Ba2 F2 Ba2 106.3(3) 7_645 4 ? 
Ba4 F3 Ba1 110.4(2) 3 . ? 
Ba4 F3 Ba2 114.6(2) 3 . ? 
Ba1 F3 Ba2 110.9(2) . . ? 
Ba4 F3 Ba3 103.4(2) 3 16 ? 
Ba1 F3 Ba3 106.1(2) . 16 ? 
Ba2 F3 Ba3 110.8(2) . 16 ? 
Ba4 F4 Ba1 112.2(2) 15_565 . ? 
Ba4 F4 Ba2 111.0(2) 15_565 . ? 
Ba1 F4 Ba2 110.8(2) . . ? 
Ba4 F4 Ba3 103.8(2) 15_565 2_554 ? 
Ba1 F4 Ba3 109.6(2) . 2_554 ? 
Ba2 F4 Ba3 109.2(2) . 2_554 ? 
Ba3 F5 Ba3 111.6(3) 5_465 2_554 ? 
Ba3 F5 Ba1 109.116(19) 5_465 6_455 ? 
Ba3 F5 Ba1 106.509(18) 2_554 6_455 ? 
Ba3 F5 Ba1 106.509(17) 5_465 . ? 
Ba3 F5 Ba1 109.116(19) 2_554 . ? 
Ba1 F5 Ba1 114.1(3) 6_455 . ? 
Ba1 F6 Ba3 108.28(19) 16 . ? 
Ba1 F6 Ba3 108.59(18) 16 12_656 ? 
Ba3 F6 Ba3 113.1(2) . 12_656 ? 
Ba1 F6 Ba2 108.1(2) 16 7_645 ? 
Ba3 F6 Ba2 107.55(18) . 7_645 ? 
Ba3 F6 Ba2 111.10(19) 12_656 7_645 ? 
Ba3 F7 Ba3 109.78(2) 7_655 2_554 ? 
Ba3 F7 Ba3 109.16(3) 7_655 5_465 ? 
Ba3 F7 Ba3 109.48(2) 2_554 5_465 ? 
Ba3 F7 Ba3 109.48(2) 7_655 4_564 ? 
Ba3 F7 Ba3 109.15(3) 2_554 4_564 ? 
Ba3 F7 Ba3 109.78(2) 5_465 4_564 ? 
 
_diffrn_measured_fraction_theta_max    0.977 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.977 
_refine_diff_density_max    2.235 
_refine_diff_density_min   -7.496 
_refine_diff_density_rms    0.374  

#===end

data_compd2

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba9 F10 In4 S10' 
_chemical_formula_weight          2205.95 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'In'  'In'  -0.7276   1.3100 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    Pnma 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
 
_cell_length_a                    12.5686(8) 
_cell_length_b                    19.2822(12) 
_cell_length_c                    12.5835(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3049.6(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     6771 
_cell_measurement_theta_min       2.1124 
_cell_measurement_theta_max       27.4779 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Red' 
_exptl_crystal_size_max           0.2000 
_exptl_crystal_size_mid           0.1500 
_exptl_crystal_size_min           0.1000 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.805 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3800 
_exptl_absorpt_coefficient_mu     15.111 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.082 
_exptl_absorpt_correction_T_max   0.221 
_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   Mercury70 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  14.6306 
_diffrn_standards_number          3907 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             18461 
_diffrn_reflns_av_R_equivalents   0.0215 
_diffrn_reflns_av_sigmaI/netI     0.0112 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.11 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              2776 
_reflns_number_gt                 2408 
_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)+(0.0708P)²+102.2169P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2755 
_refine_ls_number_parameters      163 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0586 
_refine_ls_R_factor_gt            0.0523 
_refine_ls_wR_factor_ref          0.1477 
_refine_ls_wR_factor_gt           0.1418 
_refine_ls_goodness_of_fit_ref    1.049 
_refine_ls_restrained_S_all       1.049 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ba1 Ba 0.36885(5) 0.57586(3) 0.25625(5) 0.0117(2) Uani 1 1 d . . . 
Ba2 Ba 0.12194(5) 0.57744(3) 0.00371(4) 0.0117(2) Uani 1 1 d . . . 
Ba3 Ba 0.11884(5) 0.42432(3) 0.25010(5) 0.0122(2) Uani 1 1 d . . . 
Ba4 Ba 0.62837(5) 0.57533(3) -0.00569(5) 0.0120(2) Uani 1 1 d . . . 
Ba5 Ba -0.12693(9) 0.7500 -0.00078(9) 0.0351(3) Uani 1 2 d S . . 
In1 In 0.17567(9) 0.7500 0.19732(9) 0.0186(3) Uani 1 2 d S . . 
In2 In 0.08008(9) 0.7500 -0.29526(9) 0.0193(3) Uani 1 2 d S . . 
In3 In 0.29400(13) 0.7500 -0.08340(13) 0.0475(5) Uani 1 2 d S . . 
In4 In 0.48106(14) 0.7500 0.10556(14) 0.0540(5) Uani 1 2 d S . . 
S1 S 0.3622(3) 0.7500 0.2595(3) 0.0171(9) Uani 1 2 d S . . 
S2 S 0.1072(2) 0.64187(17) 0.2663(2) 0.0229(7) Uani 1 1 d . . . 
S3 S 0.3798(2) 0.64759(17) 0.0057(2) 0.0246(7) Uani 1 1 d . . . 
S4 S 0.1389(2) 0.63757(18) -0.2377(2) 0.0242(7) Uani 1 1 d . . . 
S5 S 0.1351(3) 0.7500 -0.4875(3) 0.0174(9) Uani 1 2 d S . . 
S6 S 0.1217(3) 0.7500 0.0075(3) 0.0171(9) Uani 1 2 d S . . 
S7 S 0.3858(3) 0.7500 -0.2544(3) 0.0194(9) Uani 1 2 d S . . 
F1 F -0.1242(4) 0.6265(3) -0.0014(4) 0.0167(15) Uani 1 1 d . . . 
F2 F 0.5030(4) 0.4983(3) -0.1244(5) 0.0134(14) Uani 1 1 d . . . 
F3 F 0.4971(4) 0.5003(3) 0.3763(5) 0.0151(15) Uani 1 1 d . . . 
F4 F 0.7463(4) 0.4974(3) 0.1203(5) 0.0136(14) Uani 1 1 d . . . 
F5 F 0.2458(4) 0.5026(3) 0.1297(5) 0.0151(14) 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 F5 2.631(6) . ? 
Ba1 F3 2.647(6) . ? 
Ba1 F4 2.660(6) 6_556 ? 
Ba1 F2 2.718(6) 5_665 ? 
Ba1 F1 3.237(6) 6_656 ? 
Ba1 S2 3.267(3) 6_656 ? 
Ba1 S1 3.3591(7) . ? 
Ba1 S3 3.446(3) . ? 
Ba1 S2 3.529(3) . ? 
Ba1 In4 4.1060(10) . ? 
Ba1 Ba3 4.2915(9) 6_656 ? 
Ba1 Ba3 4.2916(9) . ? 
Ba2 F3 2.638(6) 6_556 ? 
Ba2 F5 2.650(6) . ? 
Ba2 F3 2.656(6) 2_564 ? 
Ba2 F4 2.694(6) 5_665 ? 
Ba2 F1 3.236(6) . ? 
Ba2 S4 3.258(3) . ? 
Ba2 S6 3.3276(7) . ? 
Ba2 S3 3.512(3) . ? 
Ba2 S2 3.535(3) . ? 
Ba2 Ba2 4.2807(12) 5_565 ? 
Ba2 Ba3 4.2816(9) . ? 
Ba2 Ba1 4.2951(9) 2_564 ? 
Ba3 F3 2.649(6) 6_556 ? 
Ba3 F2 2.658(6) 2_565 ? 
Ba3 F5 2.668(6) . ? 
Ba3 F4 2.685(6) 6_556 ? 
Ba3 S4 3.274(3) 2_565 ? 
Ba3 F1 3.279(6) 5_565 ? 
Ba3 S7 3.3623(7) 2_565 ? 
Ba3 S4 3.455(3) 5_565 ? 
Ba3 S3 3.502(3) 2_565 ? 
Ba3 In3 4.1095(10) 2_565 ? 
Ba3 Ba1 4.2915(9) 6_556 ? 
Ba4 F2 2.631(6) . ? 
Ba4 F4 2.640(6) . ? 
Ba4 F5 2.682(6) 5_665 ? 
Ba4 F2 2.724(6) 5_665 ? 
Ba4 F1 3.262(6) 1_655 ? 
Ba4 S2 3.285(3) 6_656 ? 
Ba4 S5 3.3701(7) 6_655 ? 
Ba4 S3 3.424(3) . ? 
Ba4 S4 3.448(3) 6_655 ? 
Ba4 In4 4.0904(10) . ? 
Ba4 Ba1 4.2944(9) 5_665 ? 
Ba4 Ba2 4.3043(9) 5_665 ? 
Ba5 F1 2.382(7) 7_575 ? 
Ba5 F1 2.382(7) . ? 
Ba5 S5 2.994(4) 6 ? 
Ba5 S1 3.039(4) 6_556 ? 
Ba5 S7 3.084(4) 6 ? 
Ba5 S6 3.126(4) . ? 
Ba5 Ba1 4.5548(10) 4_465 ? 
Ba5 Ba1 4.5548(10) 6_556 ? 
Ba5 Ba4 4.5613(10) 1_455 ? 
Ba5 Ba4 4.5613(10) 7_475 ? 
Ba5 Ba2 4.5670(10) 7_575 ? 
In1 S2 2.417(3) 7_575 ? 
In1 S2 2.417(3) . ? 
In1 S1 2.471(4) . ? 
In1 S6 2.483(4) . ? 
In2 S4 2.402(3) 7_575 ? 
In2 S4 2.402(3) . ? 
In2 S5 2.516(4) . ? 
In2 S7 2.521(4) 6 ? 
In3 S7 2.442(4) . ? 
In3 S6 2.449(4) . ? 
In3 S3 2.514(3) 7_575 ? 
In3 S3 2.514(3) . ? 
In3 In4 3.344(3) . ? 
In3 Ba3 4.1095(10) 2_564 ? 
In3 Ba3 4.1095(10) 8_665 ? 
In4 S5 2.441(4) 6_655 ? 
In4 S1 2.446(4) . ? 
In4 S3 2.664(4) . ? 
In4 S3 2.664(4) 7_575 ? 
In4 Ba4 4.0904(10) 7_575 ? 
In4 Ba1 4.1060(10) 7_575 ? 
S1 Ba5 3.039(4) 6_656 ? 
S1 Ba1 3.3591(7) 7_575 ? 
S2 Ba1 3.267(3) 6_556 ? 
S2 Ba4 3.285(3) 6_556 ? 
S3 Ba3 3.502(3) 2_564 ? 
S4 Ba3 3.274(3) 2_564 ? 
S4 Ba4 3.448(3) 6 ? 
S4 Ba3 3.455(3) 5_565 ? 
S5 In4 2.441(4) 6 ? 
S5 Ba5 2.994(4) 6_655 ? 
S5 Ba4 3.3701(7) 6 ? 
S5 Ba4 3.3701(7) 4_464 ? 
S6 Ba2 3.3276(7) 7_575 ? 
S7 In2 2.521(4) 6_655 ? 
S7 Ba5 3.084(4) 6_655 ? 
S7 Ba3 3.3623(7) 8_665 ? 
S7 Ba3 3.3623(7) 2_564 ? 
F1 Ba1 3.237(6) 6_556 ? 
F1 Ba4 3.262(6) 1_455 ? 
F1 Ba3 3.279(6) 5_565 ? 
F2 Ba3 2.658(6) 2_564 ? 
F2 Ba1 2.718(6) 5_665 ? 
F2 Ba4 2.724(6) 5_665 ? 
F3 Ba2 2.638(6) 6_656 ? 
F3 Ba3 2.649(6) 6_656 ? 
F3 Ba2 2.656(6) 2_565 ? 
F4 Ba1 2.660(6) 6_656 ? 
F4 Ba3 2.685(6) 6_656 ? 
F4 Ba2 2.694(6) 5_665 ? 
F5 Ba4 2.682(6) 5_665 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
F5 Ba1 F3 114.05(17) . . ? 
F5 Ba1 F4 73.00(18) . 6_556 ? 
F3 Ba1 F4 72.89(16) . 6_556 ? 
F5 Ba1 F2 72.34(16) . 5_665 ? 
F3 Ba1 F2 72.41(18) . 5_665 ? 
F4 Ba1 F2 113.59(16) 6_556 5_665 ? 
F5 Ba1 F1 138.98(17) . 6_656 ? 
F3 Ba1 F1 66.77(17) . 6_656 ? 
F4 Ba1 F1 68.31(16) 6_556 6_656 ? 
F2 Ba1 F1 136.40(16) 5_665 6_656 ? 
F5 Ba1 S2 134.07(14) . 6_656 ? 
F3 Ba1 S2 72.89(14) . 6_656 ? 
F4 Ba1 S2 143.44(14) 6_556 6_656 ? 
F2 Ba1 S2 66.96(13) 5_665 6_656 ? 
F1 Ba1 S2 86.60(12) 6_656 6_656 ? 
F5 Ba1 S1 121.97(14) . . ? 
F3 Ba1 S1 123.97(14) . . ? 
F4 Ba1 S1 123.17(14) 6_556 . ? 
F2 Ba1 S1 123.22(14) 5_665 . ? 
F1 Ba1 S1 71.81(14) 6_656 . ? 
S2 Ba1 S1 68.56(9) 6_656 . ? 
F5 Ba1 S3 71.65(14) . . ? 
F3 Ba1 S3 135.99(13) . . ? 
F4 Ba1 S3 141.80(13) 6_556 . ? 
F2 Ba1 S3 68.23(13) 5_665 . ? 
F1 Ba1 S3 138.59(13) 6_656 . ? 
S2 Ba1 S3 74.19(8) 6_656 . ? 
S1 Ba1 S3 67.10(9) . . ? 
F5 Ba1 S2 70.58(13) . . ? 
F3 Ba1 S2 138.22(13) . . ? 
F4 Ba1 S2 69.18(13) 6_556 . ? 
F2 Ba1 S2 139.80(13) 5_665 . ? 
F1 Ba1 S2 83.23(11) 6_656 . ? 
S2 Ba1 S2 135.82(10) 6_656 . ? 
S1 Ba1 S2 67.41(8) . . ? 
S3 Ba1 S2 85.71(7) . . ? 
F5 Ba1 In4 111.19(13) . . ? 
F3 Ba1 In4 120.33(12) . . ? 
F4 Ba1 In4 159.04(12) 6_556 . ? 
F2 Ba1 In4 86.84(12) 5_665 . ? 
F1 Ba1 In4 100.63(12) 6_656 . ? 
S2 Ba1 In4 47.65(7) 6_656 . ? 
S1 Ba1 In4 36.55(7) . . ? 
S3 Ba1 In4 40.13(6) . . ? 
S2 Ba1 In4 92.39(5) . . ? 
F5 Ba1 Ba3 93.06(12) . 6_656 ? 
F3 Ba1 Ba3 35.89(13) . 6_656 ? 
F4 Ba1 Ba3 92.72(12) 6_556 6_656 ? 
F2 Ba1 Ba3 36.55(12) 5_665 6_656 ? 
F1 Ba1 Ba3 101.73(11) 6_656 6_656 ? 
S2 Ba1 Ba3 65.94(6) 6_656 6_656 ? 
S1 Ba1 Ba3 134.35(7) . 6_656 ? 
S3 Ba1 Ba3 103.12(5) . 6_656 ? 
S2 Ba1 Ba3 158.22(5) . 6_656 ? 
In4 Ba1 Ba3 107.26(2) . 6_656 ? 
F5 Ba1 Ba3 36.21(13) . . ? 
F3 Ba1 Ba3 94.65(12) . . ? 
F4 Ba1 Ba3 36.80(12) 6_556 . ? 
F2 Ba1 Ba3 93.72(12) 5_665 . ? 
F1 Ba1 Ba3 104.01(11) 6_656 . ? 
S2 Ba1 Ba3 159.23(6) 6_656 . ? 
S1 Ba1 Ba3 131.50(7) . . ? 
S3 Ba1 Ba3 106.62(5) . . ? 
S2 Ba1 Ba3 64.14(5) . . ? 
In4 Ba1 Ba3 143.12(3) . . ? 
Ba3 Ba1 Ba3 94.14(2) 6_656 . ? 
F3 Ba2 F5 72.54(16) 6_556 . ? 
F3 Ba2 F3 72.1(2) 6_556 2_564 ? 
F5 Ba2 F3 112.64(18) . 2_564 ? 
F3 Ba2 F4 113.27(18) 6_556 5_665 ? 
F5 Ba2 F4 72.17(18) . 5_665 ? 
F3 Ba2 F4 72.21(16) 2_564 5_665 ? 
F3 Ba2 F1 66.88(16) 6_556 . ? 
F5 Ba2 F1 137.13(16) . . ? 
F3 Ba2 F1 67.31(16) 2_564 . ? 
F4 Ba2 F1 137.10(16) 5_665 . ? 
F3 Ba2 S4 140.64(14) 6_556 . ? 
F5 Ba2 S4 135.50(14) . . ? 
F3 Ba2 S4 71.02(14) 2_564 . ? 
F4 Ba2 S4 67.08(13) 5_665 . ? 
F1 Ba2 S4 86.55(12) . . ? 
F3 Ba2 S6 123.74(14) 6_556 . ? 
F5 Ba2 S6 122.45(14) . . ? 
F3 Ba2 S6 124.91(14) 2_564 . ? 
F4 Ba2 S6 122.98(14) 5_665 . ? 
F1 Ba2 S6 72.98(14) . . ? 
S4 Ba2 S6 69.98(9) . . ? 
F3 Ba2 S3 139.68(13) 6_556 . ? 
F5 Ba2 S3 70.32(13) . . ? 
F3 Ba2 S3 137.85(13) 2_564 . ? 
F4 Ba2 S3 69.09(13) 5_665 . ? 
F1 Ba2 S3 140.35(13) . . ? 
S4 Ba2 S3 79.01(8) . . ? 
S6 Ba2 S3 67.40(8) . . ? 
F3 Ba2 S2 68.41(14) 6_556 . ? 
F5 Ba2 S2 70.30(14) . . ? 
F3 Ba2 S2 137.13(13) 2_564 . ? 
F4 Ba2 S2 139.63(13) 5_665 . ? 
F1 Ba2 S2 82.29(11) . . ? 
S4 Ba2 S2 138.57(9) . . ? 
S6 Ba2 S2 68.60(8) . . ? 
S3 Ba2 S2 84.63(7) . . ? 
F3 Ba2 Ba2 36.17(13) 6_556 5_565 ? 
F5 Ba2 Ba2 93.09(12) . 5_565 ? 
F3 Ba2 Ba2 35.89(13) 2_564 5_565 ? 
F4 Ba2 Ba2 93.09(12) 5_665 5_565 ? 
F1 Ba2 Ba2 61.23(12) . 5_565 ? 
S4 Ba2 Ba2 105.94(7) . 5_565 ? 
S6 Ba2 Ba2 134.21(7) . 5_565 ? 
S3 Ba2 Ba2 158.39(6) . 5_565 ? 
S2 Ba2 Ba2 103.18(5) . 5_565 ? 
F3 Ba2 Ba3 36.01(12) 6_556 . ? 
F5 Ba2 Ba3 36.53(12) . . ? 
F3 Ba2 Ba3 92.46(13) 2_564 . ? 
F4 Ba2 Ba3 93.19(12) 5_665 . ? 
F1 Ba2 Ba3 101.96(11) . . ? 
S4 Ba2 Ba3 157.08(6) . . ? 
S6 Ba2 Ba3 132.77(7) . . ? 
S3 Ba2 Ba3 105.60(5) . . ? 
S2 Ba2 Ba3 64.21(5) . . ? 
Ba2 Ba2 Ba3 61.846(17) 5_565 . ? 
F3 Ba2 Ba1 92.44(13) 6_556 2_564 ? 
F5 Ba2 Ba1 92.48(13) . 2_564 ? 
F3 Ba2 Ba1 35.83(12) 2_564 2_564 ? 
F4 Ba2 Ba1 36.39(12) 5_665 2_564 ? 
F1 Ba2 Ba1 102.26(11) . 2_564 ? 
S4 Ba2 Ba1 64.36(6) . 2_564 ? 
S6 Ba2 Ba1 134.32(7) . 2_564 ? 
S3 Ba2 Ba1 104.20(5) . 2_564 ? 
S2 Ba2 Ba1 157.07(5) . 2_564 ? 
Ba2 Ba2 Ba1 61.531(17) 5_565 2_564 ? 
Ba3 Ba2 Ba1 92.90(2) . 2_564 ? 
F3 Ba3 F2 73.35(18) 6_556 2_565 ? 
F3 Ba3 F5 72.07(16) 6_556 . ? 
F2 Ba3 F5 111.36(17) 2_565 . ? 
F3 Ba3 F4 114.80(17) 6_556 6_556 ? 
F2 Ba3 F4 71.84(16) 2_565 6_556 ? 
F5 Ba3 F4 72.01(18) . 6_556 ? 
F3 Ba3 S4 140.09(14) 6_556 2_565 ? 
F2 Ba3 S4 135.44(13) 2_565 2_565 ? 
F5 Ba3 S4 71.13(14) . 2_565 ? 
F4 Ba3 S4 66.91(13) 6_556 2_565 ? 
F3 Ba3 F1 66.67(17) 6_556 5_565 ? 
F2 Ba3 F1 138.28(16) 2_565 5_565 ? 
F5 Ba3 F1 67.36(17) . 5_565 ? 
F4 Ba3 F1 136.37(16) 6_556 5_565 ? 
S4 Ba3 F1 85.22(12) 2_565 5_565 ? 
F3 Ba3 S7 122.17(14) 6_556 2_565 ? 
F2 Ba3 S7 124.16(14) 2_565 2_565 ? 
F5 Ba3 S7 124.49(14) . 2_565 ? 
F4 Ba3 S7 123.03(14) 6_556 2_565 ? 
S4 Ba3 S7 69.67(9) 2_565 2_565 ? 
F1 Ba3 S7 71.67(14) 5_565 2_565 ? 
F3 Ba3 S4 67.80(13) 6_556 5_565 ? 
F2 Ba3 S4 71.38(13) 2_565 5_565 ? 
F5 Ba3 S4 136.92(14) . 5_565 ? 
F4 Ba3 S4 140.16(13) 6_556 5_565 ? 
S4 Ba3 S4 138.42(11) 2_565 5_565 ? 
F1 Ba3 S4 82.71(11) 5_565 5_565 ? 
S7 Ba3 S4 68.76(9) 2_565 5_565 ? 
F3 Ba3 S3 140.64(13) 6_556 2_565 ? 
F2 Ba3 S3 71.32(14) 2_565 2_565 ? 
F5 Ba3 S3 137.93(14) . 2_565 ? 
F4 Ba3 S3 69.34(14) 6_556 2_565 ? 
S4 Ba3 S3 78.93(8) 2_565 2_565 ? 
F1 Ba3 S3 139.27(13) 5_565 2_565 ? 
S7 Ba3 S3 67.66(9) 2_565 2_565 ? 
S4 Ba3 S3 84.80(7) 5_565 2_565 ? 
F3 Ba3 In3 155.82(12) 6_556 2_565 ? 
F2 Ba3 In3 108.06(13) 2_565 2_565 ? 
F5 Ba3 In3 126.34(13) . 2_565 ? 
F4 Ba3 In3 87.73(13) 6_556 2_565 ? 
S4 Ba3 In3 55.25(7) 2_565 2_565 ? 
F1 Ba3 In3 103.69(12) 5_565 2_565 ? 
S7 Ba3 In3 36.45(7) 2_565 2_565 ? 
S4 Ba3 In3 89.45(6) 5_565 2_565 ? 
S3 Ba3 In3 37.50(6) 2_565 2_565 ? 
F3 Ba3 Ba2 35.83(12) 6_556 . ? 
F2 Ba3 Ba2 92.76(13) 2_565 . ? 
F5 Ba3 Ba2 36.24(12) . . ? 
F4 Ba3 Ba2 94.16(13) 6_556 . ? 
S4 Ba3 Ba2 106.07(6) 2_565 . ? 
F1 Ba3 Ba2 60.98(12) 5_565 . ? 
S7 Ba3 Ba2 132.63(7) 2_565 . ? 
S4 Ba3 Ba2 102.35(5) 5_565 . ? 
S3 Ba3 Ba2 159.71(6) 2_565 . ? 
In3 Ba3 Ba2 158.56(3) 2_565 . ? 
F3 Ba3 Ba1 35.85(13) 6_556 6_556 ? 
F2 Ba3 Ba1 37.53(12) 2_565 6_556 ? 
F5 Ba3 Ba1 92.42(12) . 6_556 ? 
F4 Ba3 Ba1 95.22(12) 6_556 6_556 ? 
S4 Ba3 Ba1 158.43(6) 2_565 6_556 ? 
F1 Ba3 Ba1 101.58(11) 5_565 6_556 ? 
S7 Ba3 Ba1 131.89(7) 2_565 6_556 ? 
S4 Ba3 Ba1 63.13(6) 5_565 6_556 ? 
S3 Ba3 Ba1 106.87(5) 2_565 6_556 ? 
In3 Ba3 Ba1 139.60(3) 2_565 6_556 ? 
Ba2 Ba3 Ba1 61.552(16) . 6_556 ? 
F2 Ba4 F4 110.85(18) . . ? 
F2 Ba4 F5 72.92(16) . 5_665 ? 
F4 Ba4 F5 72.51(18) . 5_665 ? 
F2 Ba4 F2 71.6(2) . 5_665 ? 
F4 Ba4 F2 71.50(16) . 5_665 ? 
F5 Ba4 F2 114.52(17) 5_665 5_665 ? 
F2 Ba4 F1 138.66(16) . 1_655 ? 
F4 Ba4 F1 68.11(16) . 1_655 ? 
F5 Ba4 F1 67.49(16) 5_665 1_655 ? 
F2 Ba4 F1 136.49(16) 5_665 1_655 ? 
F2 Ba4 S2 133.84(13) . 6_656 ? 
F4 Ba4 S2 73.57(14) . 6_656 ? 
F5 Ba4 S2 143.16(14) 5_665 6_656 ? 
F2 Ba4 S2 66.62(13) 5_665 6_656 ? 
F1 Ba4 S2 86.80(11) 1_655 6_656 ? 
F2 Ba4 S5 124.39(14) . 6_655 ? 
F4 Ba4 S5 124.76(14) . 6_655 ? 
F5 Ba4 S5 122.02(14) 5_665 6_655 ? 
F2 Ba4 S5 123.46(14) 5_665 6_655 ? 
F1 Ba4 S5 70.99(14) 1_655 6_655 ? 
S2 Ba4 S5 68.61(9) 6_656 6_655 ? 
F2 Ba4 S3 72.96(13) . . ? 
F4 Ba4 S3 135.97(13) . . ? 
F5 Ba4 S3 142.20(13) 5_665 . ? 
F2 Ba4 S3 68.53(12) 5_665 . ? 
F1 Ba4 S3 138.24(13) 1_655 . ? 
S2 Ba4 S3 74.26(8) 6_656 . ? 
S5 Ba4 S3 67.51(9) 6_655 . ? 
F2 Ba4 S4 71.79(14) . 6_655 ? 
F4 Ba4 S4 137.66(13) . 6_655 ? 
F5 Ba4 S4 68.12(14) 5_665 6_655 ? 
F2 Ba4 S4 140.14(13) 5_665 6_655 ? 
F1 Ba4 S4 82.74(11) 1_655 6_655 ? 
S2 Ba4 S4 136.56(9) 6_656 6_655 ? 
S5 Ba4 S4 68.11(9) 6_655 6_655 ? 
S3 Ba4 S4 86.12(7) . 6_655 ? 
F2 Ba4 In4 112.84(12) . . ? 
F4 Ba4 In4 121.16(13) . . ? 
F5 Ba4 In4 158.02(13) 5_665 . ? 
F2 Ba4 In4 87.08(12) 5_665 . ? 
F1 Ba4 In4 100.19(12) 1_655 . ? 
S2 Ba4 In4 47.77(7) 6_656 . ? 
S5 Ba4 In4 36.61(7) 6_655 . ? 
S3 Ba4 In4 40.32(6) . . ? 
S4 Ba4 In4 92.94(6) 6_655 . ? 
F2 Ba4 Ba1 37.31(12) . 5_665 ? 
F4 Ba4 Ba1 92.86(13) . 5_665 ? 
F5 Ba4 Ba1 35.67(12) 5_665 5_665 ? 
F2 Ba4 Ba1 95.31(12) 5_665 5_665 ? 
F1 Ba4 Ba1 102.09(10) 1_655 5_665 ? 
S2 Ba4 Ba1 159.89(6) 6_656 5_665 ? 
S5 Ba4 Ba1 131.26(7) 6_655 5_665 ? 
S3 Ba4 Ba1 108.32(5) . 5_665 ? 
S4 Ba4 Ba1 63.15(6) 6_655 5_665 ? 
In4 Ba4 Ba1 144.48(3) . 5_665 ? 
F2 Ba4 Ba2 93.07(12) . 5_665 ? 
F4 Ba4 Ba2 36.63(13) . 5_665 ? 
F5 Ba4 Ba2 35.92(13) 5_665 5_665 ? 
F2 Ba4 Ba2 94.69(12) 5_665 5_665 ? 
F1 Ba4 Ba2 60.78(12) 1_655 5_665 ? 
S2 Ba4 Ba2 108.73(6) 6_656 5_665 ? 
S5 Ba4 Ba2 131.74(7) 6_655 5_665 ? 
S3 Ba4 Ba2 160.66(6) . 5_665 ? 
S4 Ba4 Ba2 102.46(5) 6_655 5_665 ? 
In4 Ba4 Ba2 153.07(3) . 5_665 ? 
Ba1 Ba4 Ba2 62.206(15) 5_665 5_665 ? 
F1 Ba5 F1 178.3(3) 7_575 . ? 
F1 Ba5 S5 90.80(14) 7_575 6 ? 
F1 Ba5 S5 90.80(14) . 6 ? 
F1 Ba5 S1 90.24(14) 7_575 6_556 ? 
F1 Ba5 S1 90.24(14) . 6_556 ? 
S5 Ba5 S1 90.26(11) 6 6_556 ? 
F1 Ba5 S7 89.76(14) 7_575 6 ? 
F1 Ba5 S7 89.76(14) . 6 ? 
S5 Ba5 S7 90.14(11) 6 6 ? 
S1 Ba5 S7 179.61(11) 6_556 6 ? 
F1 Ba5 S6 89.19(14) 7_575 . ? 
F1 Ba5 S6 89.19(14) . . ? 
S5 Ba5 S6 179.08(11) 6 . ? 
S1 Ba5 S6 90.67(10) 6_556 . ? 
S7 Ba5 S6 88.94(10) 6 . ? 
F1 Ba5 Ba1 42.73(13) 7_575 4_465 ? 
F1 Ba5 Ba1 137.70(14) . 4_465 ? 
S5 Ba5 Ba1 91.25(6) 6 4_465 ? 
S1 Ba5 Ba1 47.514(14) 6_556 4_465 ? 
S7 Ba5 Ba1 132.475(14) 6 4_465 ? 
S6 Ba5 Ba1 89.38(5) . 4_465 ? 
F1 Ba5 Ba1 137.70(14) 7_575 6_556 ? 
F1 Ba5 Ba1 42.73(13) . 6_556 ? 
S5 Ba5 Ba1 91.25(6) 6 6_556 ? 
S1 Ba5 Ba1 47.514(14) 6_556 6_556 ? 
S7 Ba5 Ba1 132.475(14) 6 6_556 ? 
S6 Ba5 Ba1 89.38(5) . 6_556 ? 
Ba1 Ba5 Ba1 94.99(3) 4_465 6_556 ? 
F1 Ba5 Ba4 138.40(14) 7_575 1_455 ? 
F1 Ba5 Ba4 43.22(14) . 1_455 ? 
S5 Ba5 Ba4 47.616(14) 6 1_455 ? 
S1 Ba5 Ba4 89.04(6) 6_556 1_455 ? 
S7 Ba5 Ba4 91.23(6) 6 1_455 ? 
S6 Ba5 Ba4 132.402(14) . 1_455 ? 
Ba1 Ba5 Ba4 123.07(3) 4_465 1_455 ? 
Ba1 Ba5 Ba4 57.110(13) 6_556 1_455 ? 
F1 Ba5 Ba4 43.22(14) 7_575 7_475 ? 
F1 Ba5 Ba4 138.40(14) . 7_475 ? 
S5 Ba5 Ba4 47.616(14) 6 7_475 ? 
S1 Ba5 Ba4 89.04(6) 6_556 7_475 ? 
S7 Ba5 Ba4 91.23(6) 6 7_475 ? 
S6 Ba5 Ba4 132.402(14) . 7_475 ? 
Ba1 Ba5 Ba4 57.110(14) 4_465 7_475 ? 
Ba1 Ba5 Ba4 123.07(3) 6_556 7_475 ? 
Ba4 Ba5 Ba4 95.19(3) 1_455 7_475 ? 
F1 Ba5 Ba2 42.43(14) 7_575 7_575 ? 
F1 Ba5 Ba2 135.95(14) . 7_575 ? 
S5 Ba5 Ba2 133.210(13) 6 7_575 ? 
S1 Ba5 Ba2 91.06(6) 6_556 7_575 ? 
S7 Ba5 Ba2 88.67(6) 6 7_575 ? 
S6 Ba5 Ba2 46.770(13) . 7_575 ? 
Ba1 Ba5 Ba2 57.489(13) 4_465 7_575 ? 
Ba1 Ba5 Ba2 122.46(3) 6_556 7_575 ? 
Ba4 Ba5 Ba2 179.17(2) 1_455 7_575 ? 
Ba4 Ba5 Ba2 85.643(13) 7_475 7_575 ? 
F1 Ba5 Ba2 135.95(14) 7_575 . ? 
F1 Ba5 Ba2 42.43(14) . . ? 
S5 Ba5 Ba2 133.210(13) 6 . ? 
S1 Ba5 Ba2 91.06(6) 6_556 . ? 
S7 Ba5 Ba2 88.67(6) 6 . ? 
S6 Ba5 Ba2 46.770(13) . . ? 
Ba1 Ba5 Ba2 122.46(3) 4_465 . ? 
Ba1 Ba5 Ba2 57.489(13) 6_556 . ? 
Ba4 Ba5 Ba2 85.643(13) 1_455 . ? 
Ba4 Ba5 Ba2 179.17(2) 7_475 . ? 
Ba2 Ba5 Ba2 93.53(3) 7_575 . ? 
S2 In1 S2 119.23(17) 7_575 . ? 
S2 In1 S1 102.96(9) 7_575 . ? 
S2 In1 S1 102.96(9) . . ? 
S2 In1 S6 104.36(9) 7_575 . ? 
S2 In1 S6 104.36(9) . . ? 
S1 In1 S6 124.31(14) . . ? 
S4 In2 S4 128.97(17) 7_575 . ? 
S4 In2 S5 101.85(8) 7_575 . ? 
S4 In2 S5 101.85(8) . . ? 
S4 In2 S7 102.89(8) 7_575 6 ? 
S4 In2 S7 102.89(8) . 6 ? 
S5 In2 S7 120.33(14) . 6 ? 
S7 In3 S6 146.03(15) . . ? 
S7 In3 S3 100.97(9) . 7_575 ? 
S6 In3 S3 99.85(9) . 7_575 ? 
S7 In3 S3 100.97(9) . . ? 
S6 In3 S3 99.85(9) . . ? 
S3 In3 S3 103.54(16) 7_575 . ? 
S7 In3 In4 107.13(11) . . ? 
S6 In3 In4 106.83(10) . . ? 
S3 In3 In4 51.78(8) 7_575 . ? 
S3 In3 In4 51.78(8) . . ? 
S7 In3 Ba3 54.882(18) . 2_564 ? 
S6 In3 Ba3 118.28(4) . 2_564 ? 
S3 In3 Ba3 139.07(8) 7_575 2_564 ? 
S3 In3 Ba3 58.03(7) . 2_564 ? 
In4 In3 Ba3 100.08(3) . 2_564 ? 
S7 In3 Ba3 54.882(18) . 8_665 ? 
S6 In3 Ba3 118.28(4) . 8_665 ? 
S3 In3 Ba3 58.03(7) 7_575 8_665 ? 
S3 In3 Ba3 139.07(8) . 8_665 ? 
In4 In3 Ba3 100.08(3) . 8_665 ? 
Ba3 In3 Ba3 109.76(4) 2_564 8_665 ? 
S5 In4 S1 165.14(16) 6_655 . ? 
S5 In4 S3 95.27(10) 6_655 . ? 
S1 In4 S3 94.69(9) . . ? 
S5 In4 S3 95.27(10) 6_655 7_575 ? 
S1 In4 S3 94.69(9) . 7_575 ? 
S3 In4 S3 95.65(16) . 7_575 ? 
S5 In4 In3 97.17(11) 6_655 . ? 
S1 In4 In3 97.68(11) . . ? 
S3 In4 In3 47.83(8) . . ? 
S3 In4 In3 47.83(8) 7_575 . ? 
S5 In4 Ba4 55.426(17) 6_655 . ? 
S1 In4 Ba4 123.19(3) . . ? 
S3 In4 Ba4 56.26(6) . . ? 
S3 In4 Ba4 131.68(9) 7_575 . ? 
In3 In4 Ba4 94.30(4) . . ? 
S5 In4 Ba4 55.426(17) 6_655 7_575 ? 
S1 In4 Ba4 123.19(3) . 7_575 ? 
S3 In4 Ba4 131.68(9) . 7_575 ? 
S3 In4 Ba4 56.26(6) 7_575 7_575 ? 
In3 In4 Ba4 94.30(4) . 7_575 ? 
Ba4 In4 Ba4 110.85(3) . 7_575 ? 
S5 In4 Ba1 123.62(3) 6_655 7_575 ? 
S1 In4 Ba1 54.869(18) . 7_575 ? 
S3 In4 Ba1 131.29(8) . 7_575 ? 
S3 In4 Ba1 56.48(7) 7_575 7_575 ? 
In3 In4 Ba1 94.99(4) . 7_575 ? 
Ba4 In4 Ba1 170.71(6) . 7_575 ? 
Ba4 In4 Ba1 68.911(14) 7_575 7_575 ? 
S5 In4 Ba1 123.62(3) 6_655 . ? 
S1 In4 Ba1 54.869(18) . . ? 
S3 In4 Ba1 56.48(7) . . ? 
S3 In4 Ba1 131.29(8) 7_575 . ? 
In3 In4 Ba1 94.99(4) . . ? 
Ba4 In4 Ba1 68.911(14) . . ? 
Ba4 In4 Ba1 170.71(6) 7_575 . ? 
Ba1 In4 Ba1 109.72(4) 7_575 . ? 
In4 S1 In1 109.19(16) . . ? 
In4 S1 Ba5 139.78(16) . 6_656 ? 
In1 S1 Ba5 111.03(14) . 6_656 ? 
In4 S1 Ba1 88.58(7) . 7_575 ? 
In1 S1 Ba1 91.13(7) . 7_575 ? 
Ba5 S1 Ba1 90.63(7) 6_656 7_575 ? 
In4 S1 Ba1 88.58(7) . . ? 
In1 S1 Ba1 91.13(7) . . ? 
Ba5 S1 Ba1 90.63(7) 6_656 . ? 
Ba1 S1 Ba1 176.83(14) 7_575 . ? 
In1 S2 Ba1 129.16(12) . 6_556 ? 
In1 S2 Ba4 129.59(11) . 6_556 ? 
Ba1 S2 Ba4 90.10(7) 6_556 6_556 ? 
In1 S2 Ba1 88.07(9) . . ? 
Ba1 S2 Ba1 135.31(11) 6_556 . ? 
Ba4 S2 Ba1 79.42(7) 6_556 . ? 
In1 S2 Ba2 87.07(9) . . ? 
Ba1 S2 Ba2 80.22(7) 6_556 . ? 
Ba4 S2 Ba2 135.70(11) 6_556 . ? 
Ba1 S2 Ba2 77.93(7) . . ? 
In3 S3 In4 80.39(11) . . ? 
In3 S3 Ba4 133.83(11) . . ? 
In4 S3 Ba4 83.42(8) . . ? 
In3 S3 Ba1 134.93(11) . . ? 
In4 S3 Ba1 83.39(9) . . ? 
Ba4 S3 Ba1 84.91(7) . . ? 
In3 S3 Ba3 84.47(9) . 2_564 ? 
In4 S3 Ba3 136.41(11) . 2_564 ? 
Ba4 S3 Ba3 78.23(6) . 2_564 ? 
Ba1 S3 Ba3 132.96(10) . 2_564 ? 
In3 S3 Ba2 84.46(9) . . ? 
In4 S3 Ba2 136.86(10) . . ? 
Ba4 S3 Ba2 133.24(10) . . ? 
Ba1 S3 Ba2 79.34(6) . . ? 
Ba3 S3 Ba2 81.11(7) 2_564 . ? 
In2 S4 Ba2 125.61(12) . . ? 
In2 S4 Ba3 126.93(12) . 2_564 ? 
Ba2 S4 Ba3 88.56(8) . 2_564 ? 
In2 S4 Ba4 91.14(9) . 6 ? 
Ba2 S4 Ba4 138.32(11) . 6 ? 
Ba3 S4 Ba4 82.23(7) 2_564 6 ? 
In2 S4 Ba3 90.56(9) . 5_565 ? 
Ba2 S4 Ba3 81.84(7) . 5_565 ? 
Ba3 S4 Ba3 138.05(11) 2_564 5_565 ? 
Ba4 S4 Ba3 78.55(7) 6 5_565 ? 
In4 S5 In2 111.53(15) 6 . ? 
In4 S5 Ba5 139.67(17) 6 6_655 ? 
In2 S5 Ba5 108.80(14) . 6_655 ? 
In4 S5 Ba4 87.96(7) 6 6 ? 
In2 S5 Ba4 91.01(7) . 6 ? 
Ba5 S5 Ba4 91.37(7) 6_655 6 ? 
In4 S5 Ba4 87.96(7) 6 4_464 ? 
In2 S5 Ba4 91.01(7) . 4_464 ? 
Ba5 S5 Ba4 91.37(7) 6_655 4_464 ? 
Ba4 S5 Ba4 175.88(14) 6 4_464 ? 
In3 S6 In1 101.98(14) . . ? 
In3 S6 Ba5 150.25(16) . . ? 
In1 S6 Ba5 107.77(13) . . ? 
In3 S6 Ba2 89.57(7) . 7_575 ? 
In1 S6 Ba2 90.78(6) . 7_575 ? 
Ba5 S6 Ba2 90.03(6) . 7_575 ? 
In3 S6 Ba2 89.57(7) . . ? 
In1 S6 Ba2 90.78(6) . . ? 
Ba5 S6 Ba2 90.03(6) . . ? 
Ba2 S6 Ba2 178.35(13) 7_575 . ? 
In3 S7 In2 103.83(15) . 6_655 ? 
In3 S7 Ba5 148.84(17) . 6_655 ? 
In2 S7 Ba5 107.34(14) 6_655 6_655 ? 
In3 S7 Ba3 88.67(7) . 8_665 ? 
In2 S7 Ba3 90.72(7) 6_655 8_665 ? 
Ba5 S7 Ba3 90.92(7) 6_655 8_665 ? 
In3 S7 Ba3 88.67(7) . 2_564 ? 
In2 S7 Ba3 90.72(7) 6_655 2_564 ? 
Ba5 S7 Ba3 90.92(7) 6_655 2_564 ? 
Ba3 S7 Ba3 177.22(14) 8_665 2_564 ? 
Ba5 F1 Ba2 107.8(2) . . ? 
Ba5 F1 Ba1 107.3(2) . 6_556 ? 
Ba2 F1 Ba1 85.33(14) . 6_556 ? 
Ba5 F1 Ba4 106.8(2) . 1_455 ? 
Ba2 F1 Ba4 145.4(2) . 1_455 ? 
Ba1 F1 Ba4 84.20(14) 6_556 1_455 ? 
Ba5 F1 Ba3 107.6(2) . 5_565 ? 
Ba2 F1 Ba3 84.96(14) . 5_565 ? 
Ba1 F1 Ba3 145.1(2) 6_556 5_565 ? 
Ba4 F1 Ba3 85.05(14) 1_455 5_565 ? 
Ba4 F2 Ba3 111.4(2) . 2_564 ? 
Ba4 F2 Ba1 106.77(18) . 5_665 ? 
Ba3 F2 Ba1 105.9(2) 2_564 5_665 ? 
Ba4 F2 Ba4 108.4(2) . 5_665 ? 
Ba3 F2 Ba4 107.49(18) 2_564 5_665 ? 
Ba1 F2 Ba4 116.9(2) 5_665 5_665 ? 
Ba2 F3 Ba1 112.2(2) 6_656 . ? 
Ba2 F3 Ba3 108.17(19) 6_656 6_656 ? 
Ba1 F3 Ba3 108.3(2) . 6_656 ? 
Ba2 F3 Ba2 107.9(2) 6_656 2_565 ? 
Ba1 F3 Ba2 108.21(19) . 2_565 ? 
Ba3 F3 Ba2 112.1(2) 6_656 2_565 ? 
Ba4 F4 Ba1 110.6(2) . 6_656 ? 
Ba4 F4 Ba3 109.17(19) . 6_656 ? 
Ba1 F4 Ba3 106.8(2) 6_656 6_656 ? 
Ba4 F4 Ba2 107.6(2) . 5_665 ? 
Ba1 F4 Ba2 106.68(19) 6_656 5_665 ? 
Ba3 F4 Ba2 115.9(2) 6_656 5_665 ? 
Ba1 F5 Ba2 114.5(2) . . ? 
Ba1 F5 Ba3 108.2(2) . . ? 
Ba2 F5 Ba3 107.23(19) . . ? 
Ba1 F5 Ba4 107.86(19) . 5_665 ? 
Ba2 F5 Ba4 107.6(2) . 5_665 ? 
Ba3 F5 Ba4 111.5(2) . 5_665 ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    5.614 
_refine_diff_density_min   -6.033 
_refine_diff_density_rms    0.379 

#===end