#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7214225
loop_
_publ_author_name
'Luo, Zhong-Zhen'
'Lin, Chen-Sheng'
'Zhang, Wei-Long'
'Zhang, Hao'
'He, Zhang-Zhen'
'Cheng, Wen-Dan'
_publ_section_title
;
 Ba18F18In8S21 and Ba9F10In4S10: new kind of mixed anion compounds with
 the novel low-dimensional structure
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2788
_journal_paper_doi               10.1039/c3ce41954a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Ba9 F10 In4 S10'
_chemical_formula_weight         2205.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5686(8)
_cell_length_b                   19.2822(12)
_cell_length_c                   12.5835(9)
_cell_measurement_reflns_used    6771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4779
_cell_measurement_theta_min      2.1124
_cell_volume                     3049.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         3907
_exptl_absorpt_coefficient_mu    15.111
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    4.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         5.614
_refine_diff_density_min         -6.033
_refine_diff_density_rms         0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+102.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                2408
_reflns_number_total             2776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41954a.cif
_cod_data_source_block           compd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7214225
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'
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
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 .
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
