# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_bbc-last
_database_code_depnum_ccdc_archive 'CCDC 1971608'
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Ba6 Cl9 O3'
_chemical_formula_weight         1201.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   8.229(2)
_cell_length_b                   12.2589(17)
_cell_length_c                   19.080(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.203(12)
_cell_angle_gamma                90
_cell_volume                     1924.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9501
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      30.48

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.148
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    13.322
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24716
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.692
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4422
_reflns_number_gt                3716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.1515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4422
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_restrained_S_all      1.273
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba -0.05306(5) 0.17300(3) 0.50814(2) 0.01599(11) Uani 1 1 d . . . . .
Ba2 Ba -0.05169(5) 0.17482(3) 0.24224(2) 0.01613(11) Uani 1 1 d . . . . .
Ba3 Ba 0.41977(5) 0.32926(4) 0.49813(2) 0.01797(11) Uani 1 1 d . . . . .
Ba4 Ba 0.42142(6) 0.33020(4) 0.25311(2) 0.01806(11) Uani 1 1 d . . . . .
Ba5 Ba 0.45620(5) 0.03835(3) 0.37291(2) 0.01368(11) Uani 1 1 d . . . . .
Ba6 Ba -0.04858(5) 0.45692(3) 0.37668(2) 0.01377(11) Uani 1 1 d . . . . .
Cl1 Cl -0.0600(2) -0.01358(14) 0.62855(10) 0.0210(4) Uani 1 1 d . . . . .
Cl2 Cl -0.2055(2) 0.42506(15) 0.52102(10) 0.0226(4) Uani 1 1 d . . . . .
Cl3 Cl -0.1502(2) 0.70885(14) 0.36890(11) 0.0217(4) Uani 1 1 d . . . . .
Cl4 Cl -0.2127(2) 0.43920(17) 0.23094(10) 0.0242(4) Uani 1 1 d . . . . .
Cl5 Cl -0.0440(2) -0.00572(14) 0.12282(10) 0.0195(4) Uani 1 1 d . . . . .
Cl6 Cl 0.3074(2) 0.07542(15) 0.22670(10) 0.0222(4) Uani 1 1 d . . . . .
Cl7 Cl 0.7311(2) 0.22350(15) 0.37374(11) 0.0227(4) Uani 1 1 d . . . . .
Cl8 Cl 0.7048(2) -0.05664(17) 0.47985(10) 0.0251(4) Uani 1 1 d . . . . .
Cl9 Cl 0.3570(2) -0.20457(14) 0.38200(10) 0.0219(4) Uani 1 1 d . . . . .
B1 B 0.2039(10) 0.2759(6) 0.3754(5) 0.0152(17) Uani 1 1 d . . . . .
O1 O 0.1276(6) 0.2987(4) 0.4383(3) 0.0153(11) Uani 1 1 d . . . . .
O2 O 0.1282(6) 0.3022(4) 0.3131(3) 0.0150(11) Uani 1 1 d . . . . .
O3 O 0.3593(6) 0.2371(4) 0.3756(3) 0.0138(10) 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 O1 2.525(4) . ?
Ba1 Cl7 3.175(2) 1_455 ?
Ba1 Cl8 3.208(2) 3_656 ?
Ba1 Cl3 3.220(2) 3_566 ?
Ba1 Cl1 3.2425(19) . ?
Ba1 Cl9 3.2922(19) 3_556 ?
Ba1 Cl2 3.344(2) . ?
Ba1 Cl1 3.3916(19) 3_556 ?
Ba1 Cl8 3.490(2) 1_455 ?
Ba1 Ba6 4.2904(8) . ?
Ba1 Ba3 4.3417(12) . ?
Ba1 Ba1 4.3418(10) 3_556 ?
Ba2 O2 2.539(5) . ?
Ba2 Cl7 3.143(2) 1_455 ?
Ba2 Cl5 3.1772(19) . ?
Ba2 Cl6 3.211(2) . ?
Ba2 Cl9 3.2246(18) 2 ?
Ba2 Cl3 3.264(2) 2_445 ?
Ba2 Cl1 3.288(2) 3_556 ?
Ba2 Cl4 3.508(2) . ?
Ba2 Cl4 3.517(2) 2_445 ?
Ba2 Ba6 4.3057(8) . ?
Ba2 Ba4 4.3385(12) . ?
Ba2 Ba4 4.3593(8) 2_545 ?
Ba3 O3 2.643(5) . ?
Ba3 O1 2.684(5) . ?
Ba3 B1 3.006(9) . ?
Ba3 Cl5 3.2286(19) 4_666 ?
Ba3 Cl5 3.2373(18) 2 ?
Ba3 Cl9 3.303(2) 3_656 ?
Ba3 Cl2 3.327(2) 1_655 ?
Ba3 Cl3 3.408(2) 3_566 ?
Ba3 Cl2 3.509(2) 3_566 ?
Ba3 Cl8 3.521(2) 3_656 ?
Ba3 Ba5 4.3037(8) . ?
Ba4 O3 2.652(5) . ?
Ba4 O2 2.696(5) . ?
Ba4 B1 3.020(8) . ?
Ba4 Cl5 3.263(2) 2 ?
Ba4 Cl1 3.275(2) 4_665 ?
Ba4 Cl6 3.299(2) . ?
Ba4 Cl4 3.323(2) 1_655 ?
Ba4 Cl3 3.3477(19) 2_545 ?
Ba4 Cl9 3.469(2) 2 ?
Ba4 Cl6 3.569(2) 2 ?
Ba4 Ba5 4.2547(8) . ?
Ba5 O3 2.564(5) . ?
Ba5 Cl6 3.076(2) . ?
Ba5 Cl9 3.0926(18) . ?
Ba5 Cl8 3.111(2) . ?
Ba5 Cl8 3.1186(19) 3_656 ?
Ba5 Cl4 3.1442(19) 2_545 ?
Ba5 Cl7 3.2046(19) . ?
Ba5 Cl1 3.275(2) 3_556 ?
Ba6 O2 2.683(5) . ?
Ba6 O1 2.689(5) . ?
Ba6 B1 3.040(8) . ?
Ba6 Cl2 3.0707(19) . ?
Ba6 Cl4 3.094(2) . ?
Ba6 Cl6 3.1570(18) 2 ?
Ba6 Cl2 3.201(2) 3_566 ?
Ba6 Cl3 3.2028(18) . ?
Ba6 Cl5 3.384(2) 2_455 ?
Ba6 Cl7 3.3878(19) 1_455 ?
B1 O3 1.365(9) . ?
B1 O2 1.379(11) . ?
B1 O1 1.384(9) . ?

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
O1 Ba1 Cl7 77.49(12) . 1_455 ?
O1 Ba1 Cl8 77.39(12) . 3_656 ?
Cl7 Ba1 Cl8 129.89(5) 1_455 3_656 ?
O1 Ba1 Cl3 78.74(12) . 3_566 ?
Cl7 Ba1 Cl3 142.02(5) 1_455 3_566 ?
Cl8 Ba1 Cl3 71.73(5) 3_656 3_566 ?
O1 Ba1 Cl1 144.72(12) . . ?
Cl7 Ba1 Cl1 134.32(5) 1_455 . ?
Cl8 Ba1 Cl1 69.74(5) 3_656 . ?
Cl3 Ba1 Cl1 79.13(5) 3_566 . ?
O1 Ba1 Cl9 135.59(11) . 3_556 ?
Cl7 Ba1 Cl9 93.85(5) 1_455 3_556 ?
Cl8 Ba1 Cl9 133.41(5) 3_656 3_556 ?
Cl3 Ba1 Cl9 82.94(5) 3_566 3_556 ?
Cl1 Ba1 Cl9 67.45(5) . 3_556 ?
O1 Ba1 Cl2 72.33(11) . . ?
Cl7 Ba1 Cl2 70.75(5) 1_455 . ?
Cl8 Ba1 Cl2 137.78(5) 3_656 . ?
Cl3 Ba1 Cl2 74.02(5) 3_566 . ?
Cl1 Ba1 Cl2 126.31(5) . . ?
Cl9 Ba1 Cl2 63.81(4) 3_556 . ?
O1 Ba1 Cl1 77.43(11) . 3_556 ?
Cl7 Ba1 Cl1 69.23(5) 1_455 3_556 ?
Cl8 Ba1 Cl1 63.35(5) 3_656 3_556 ?
Cl3 Ba1 Cl1 132.55(5) 3_566 3_556 ?
Cl1 Ba1 Cl1 98.28(5) . 3_556 ?
Cl9 Ba1 Cl1 140.21(5) 3_556 3_556 ?
Cl2 Ba1 Cl1 133.86(5) . 3_556 ?
O1 Ba1 Cl8 138.39(12) . 1_455 ?
Cl7 Ba1 Cl8 73.44(5) 1_455 1_455 ?
Cl8 Ba1 Cl8 99.30(5) 3_656 1_455 ?
Cl3 Ba1 Cl8 140.37(5) 3_566 1_455 ?
Cl1 Ba1 Cl8 61.91(5) . 1_455 ?
Cl9 Ba1 Cl8 76.03(5) 3_556 1_455 ?
Cl2 Ba1 Cl8 122.87(5) . 1_455 ?
Cl1 Ba1 Cl8 64.80(4) 3_556 1_455 ?
O1 Ba1 Ba6 35.90(11) . . ?
Cl7 Ba1 Ba6 51.36(3) 1_455 . ?
Cl8 Ba1 Ba6 113.14(4) 3_656 . ?
Cl3 Ba1 Ba6 93.18(4) 3_566 . ?
Cl1 Ba1 Ba6 170.63(4) . . ?
Cl9 Ba1 Ba6 106.56(3) 3_556 . ?
Cl2 Ba1 Ba6 45.36(3) . . ?
Cl1 Ba1 Ba6 90.86(3) 3_556 . ?
Cl8 Ba1 Ba6 124.76(4) 1_455 . ?
O1 Ba1 Ba3 34.72(12) . . ?
Cl7 Ba1 Ba3 112.16(4) 1_455 . ?
Cl8 Ba1 Ba3 53.06(4) 3_656 . ?
Cl3 Ba1 Ba3 50.98(4) 3_566 . ?
Cl1 Ba1 Ba3 111.12(4) . . ?
Cl9 Ba1 Ba3 131.24(4) 3_556 . ?
Cl2 Ba1 Ba3 86.10(4) . . ?
Cl1 Ba1 Ba3 88.41(4) 3_556 . ?
Cl8 Ba1 Ba3 149.36(3) 1_455 . ?
Ba6 Ba1 Ba3 66.846(14) . . ?
O1 Ba1 Ba1 116.08(10) . 3_556 ?
Cl7 Ba1 Ba1 104.17(4) 1_455 3_556 ?
Cl8 Ba1 Ba1 52.48(4) 3_656 3_556 ?
Cl3 Ba1 Ba1 112.79(4) 3_566 3_556 ?
Cl1 Ba1 Ba1 50.63(3) . 3_556 ?
Cl9 Ba1 Ba1 108.29(3) 3_556 3_556 ?
Cl2 Ba1 Ba1 169.57(4) . 3_556 ?
Cl1 Ba1 Ba1 47.65(3) 3_556 3_556 ?
Cl8 Ba1 Ba1 46.82(3) 1_455 3_556 ?
Ba6 Ba1 Ba1 138.466(18) . 3_556 ?
Ba3 Ba1 Ba1 104.322(18) . 3_556 ?
O2 Ba2 Cl7 77.89(11) . 1_455 ?
O2 Ba2 Cl5 142.88(11) . . ?
Cl7 Ba2 Cl5 135.86(5) 1_455 . ?
O2 Ba2 Cl6 75.38(11) . . ?
Cl7 Ba2 Cl6 132.21(6) 1_455 . ?
Cl5 Ba2 Cl6 69.44(5) . . ?
O2 Ba2 Cl9 79.58(11) . 2 ?
Cl7 Ba2 Cl9 141.74(5) 1_455 2 ?
Cl5 Ba2 Cl9 77.35(5) . 2 ?
Cl6 Ba2 Cl9 69.30(5) . 2 ?
O2 Ba2 Cl3 134.66(12) . 2_445 ?
Cl7 Ba2 Cl3 93.79(5) 1_455 2_445 ?
Cl5 Ba2 Cl3 68.90(5) . 2_445 ?
Cl6 Ba2 Cl3 132.72(5) . 2_445 ?
Cl9 Ba2 Cl3 80.67(5) 2 2_445 ?
O2 Ba2 Cl1 79.03(12) . 3_556 ?
Cl7 Ba2 Cl1 70.96(5) 1_455 3_556 ?
Cl5 Ba2 Cl1 96.47(5) . 3_556 ?
Cl6 Ba2 Cl1 65.57(5) . 3_556 ?
Cl9 Ba2 Cl1 133.52(5) 2 3_556 ?
Cl3 Ba2 Cl1 140.47(5) 2_445 3_556 ?
O2 Ba2 Cl4 71.55(12) . . ?
Cl7 Ba2 Cl4 70.00(5) 1_455 . ?
Cl5 Ba2 Cl4 127.45(5) . . ?
Cl6 Ba2 Cl4 133.82(5) . . ?
Cl9 Ba2 Cl4 73.71(4) 2 . ?
Cl3 Ba2 Cl4 63.84(5) 2_445 . ?
Cl1 Ba2 Cl4 134.91(5) 3_556 . ?
O2 Ba2 Cl4 138.46(11) . 2_445 ?
Cl7 Ba2 Cl4 74.00(5) 1_455 2_445 ?
Cl5 Ba2 Cl4 62.92(4) . 2_445 ?
Cl6 Ba2 Cl4 102.12(5) . 2_445 ?
Cl9 Ba2 Cl4 139.38(5) 2 2_445 ?
Cl3 Ba2 Cl4 77.64(5) 2_445 2_445 ?
Cl1 Ba2 Cl4 63.26(5) 3_556 2_445 ?
Cl4 Ba2 Cl4 124.02(2) . 2_445 ?
O2 Ba2 Ba6 35.54(10) . . ?
Cl7 Ba2 Ba6 51.25(3) 1_455 . ?
Cl5 Ba2 Ba6 170.61(3) . . ?
Cl6 Ba2 Ba6 110.87(4) . . ?
Cl9 Ba2 Ba6 93.88(4) 2 . ?
Cl3 Ba2 Ba6 106.69(3) 2_445 . ?
Cl1 Ba2 Ba6 92.01(4) 3_556 . ?
Cl4 Ba2 Ba6 45.25(4) . . ?
Cl4 Ba2 Ba6 125.10(3) 2_445 . ?
O2 Ba2 Ba4 35.21(10) . . ?
Cl7 Ba2 Ba4 113.03(4) 1_455 . ?
Cl5 Ba2 Ba4 108.66(4) . . ?
Cl6 Ba2 Ba4 49.09(4) . . ?
Cl9 Ba2 Ba4 52.11(4) 2 . ?
Cl3 Ba2 Ba4 130.34(4) 2_445 . ?
Cl1 Ba2 Ba4 88.84(4) 3_556 . ?
Cl4 Ba2 Ba4 86.32(4) . . ?
Cl4 Ba2 Ba4 148.07(4) 2_445 . ?
Ba6 Ba2 Ba4 67.383(14) . . ?
O2 Ba2 Ba4 116.27(11) . 2_545 ?
Cl7 Ba2 Ba4 107.95(4) 1_455 2_545 ?
Cl5 Ba2 Ba4 48.24(4) . 2_545 ?
Cl6 Ba2 Ba4 53.69(4) . 2_545 ?
Cl9 Ba2 Ba4 109.67(3) 2 2_545 ?
Cl3 Ba2 Ba4 108.74(3) 2_445 2_545 ?
Cl1 Ba2 Ba4 48.25(3) 3_556 2_545 ?
Cl4 Ba2 Ba4 171.68(4) . 2_545 ?
Cl4 Ba2 Ba4 48.46(3) 2_445 2_545 ?
Ba6 Ba2 Ba4 139.935(17) . 2_545 ?
Ba4 Ba2 Ba4 101.769(16) . 2_545 ?
O3 Ba3 O1 53.02(14) . . ?
O3 Ba3 B1 27.00(17) . . ?
O1 Ba3 B1 27.41(17) . . ?
O3 Ba3 Cl5 162.77(11) . 4_666 ?
O1 Ba3 Cl5 119.16(10) . 4_666 ?
B1 Ba3 Cl5 140.58(15) . 4_666 ?
O3 Ba3 Cl5 72.25(10) . 2 ?
O1 Ba3 Cl5 93.92(10) . 2 ?
B1 Ba3 Cl5 76.58(15) . 2 ?
Cl5 Ba3 Cl5 94.48(5) 4_666 2 ?
O3 Ba3 Cl9 121.15(11) . 3_656 ?
O1 Ba3 Cl9 136.48(10) . 3_656 ?
B1 Ba3 Cl9 139.84(15) . 3_656 ?
Cl5 Ba3 Cl9 75.53(5) 4_666 3_656 ?
Cl5 Ba3 Cl9 127.35(5) 2 3_656 ?
O3 Ba3 Cl2 116.01(10) . 1_655 ?
O1 Ba3 Cl2 158.97(10) . 1_655 ?
B1 Ba3 Cl2 136.38(15) . 1_655 ?
Cl5 Ba3 Cl2 65.39(5) 4_666 1_655 ?
Cl5 Ba3 Cl2 65.05(5) 2 1_655 ?
Cl9 Ba3 Cl2 63.87(5) 3_656 1_655 ?
O3 Ba3 Cl3 118.63(10) . 3_566 ?
O1 Ba3 Cl3 73.33(11) . 3_566 ?
B1 Ba3 Cl3 99.52(15) . 3_566 ?
Cl5 Ba3 Cl3 66.55(5) 4_666 3_566 ?
Cl5 Ba3 Cl3 145.52(5) 2 3_566 ?
Cl9 Ba3 Cl3 77.47(5) 3_656 3_566 ?
Cl2 Ba3 Cl3 123.79(5) 1_655 3_566 ?
O3 Ba3 Cl2 100.48(11) . 3_566 ?
O1 Ba3 Cl2 68.05(10) . 3_566 ?
B1 Ba3 Cl2 79.05(15) . 3_566 ?
Cl5 Ba3 Cl2 63.04(5) 4_666 3_566 ?
Cl5 Ba3 Cl2 63.20(4) 2 3_566 ?
Cl9 Ba3 Cl2 138.37(5) 3_656 3_566 ?
Cl2 Ba3 Cl2 100.14(5) 1_655 3_566 ?
Cl3 Ba3 Cl2 82.35(4) 3_566 3_566 ?
O3 Ba3 Cl8 69.26(10) . 3_656 ?
O1 Ba3 Cl8 69.99(10) . 3_656 ?
B1 Ba3 Cl8 73.44(15) . 3_656 ?
Cl5 Ba3 Cl8 125.04(5) 4_666 3_656 ?
Cl5 Ba3 Cl8 140.44(5) 2 3_656 ?
Cl9 Ba3 Cl8 68.88(5) 3_656 3_656 ?
Cl2 Ba3 Cl8 126.12(5) 1_655 3_656 ?
Cl3 Ba3 Cl8 65.83(4) 3_566 3_656 ?
Cl2 Ba3 Cl8 132.90(5) 3_566 3_656 ?
O3 Ba3 Ba5 33.67(10) . . ?
O1 Ba3 Ba5 73.28(10) . . ?
B1 Ba3 Ba5 55.22(15) . . ?
Cl5 Ba3 Ba5 163.31(4) 4_666 . ?
Cl5 Ba3 Ba5 95.70(4) 2 . ?
Cl9 Ba3 Ba5 87.78(3) 3_656 . ?
Cl2 Ba3 Ba5 107.39(3) 1_655 . ?
Cl3 Ba3 Ba5 110.27(3) 3_566 . ?
Cl2 Ba3 Ba5 133.59(4) 3_566 . ?
Cl8 Ba3 Ba5 45.63(3) 3_656 . ?
O3 Ba3 Ba1 71.60(10) . . ?
O1 Ba3 Ba1 32.41(10) . . ?
B1 Ba3 Ba1 53.91(14) . . ?
Cl5 Ba3 Ba1 110.10(3) 4_666 . ?
Cl5 Ba3 Ba1 126.32(4) 2 . ?
Cl9 Ba3 Ba1 105.16(4) 3_656 . ?
Cl2 Ba3 Ba1 168.61(4) 1_655 . ?
Cl3 Ba3 Ba1 47.23(4) 3_566 . ?
Cl2 Ba3 Ba1 86.17(4) 3_566 . ?
Cl8 Ba3 Ba1 46.74(3) 3_656 . ?
Ba5 Ba3 Ba1 73.919(14) . . ?
O3 Ba4 O2 52.82(15) . . ?
O3 Ba4 B1 26.8(2) . . ?
O2 Ba4 B1 27.2(2) . . ?
O3 Ba4 Cl5 71.71(11) . 2 ?
O2 Ba4 Cl5 92.59(11) . 2 ?
B1 Ba4 Cl5 75.98(16) . 2 ?
O3 Ba4 Cl1 160.81(10) . 4_665 ?
O2 Ba4 Cl1 116.07(11) . 4_665 ?
B1 Ba4 Cl1 137.83(16) . 4_665 ?
Cl5 Ba4 Cl1 95.06(5) 2 4_665 ?
O3 Ba4 Cl6 70.83(11) . . ?
O2 Ba4 Cl6 71.95(10) . . ?
B1 Ba4 Cl6 74.97(15) . . ?
Cl5 Ba4 Cl6 141.38(5) 2 . ?
Cl1 Ba4 Cl6 123.57(5) 4_665 . ?
O3 Ba4 Cl4 117.57(11) . 1_655 ?
O2 Ba4 Cl4 156.63(11) . 1_655 ?
B1 Ba4 Cl4 136.61(18) . 1_655 ?
Cl5 Ba4 Cl4 64.32(5) 2 1_655 ?
Cl1 Ba4 Cl4 65.60(5) 4_665 1_655 ?
Cl6 Ba4 Cl4 128.21(5) . 1_655 ?
O3 Ba4 Cl3 122.15(10) . 2_545 ?
O2 Ba4 Cl3 138.16(11) . 2_545 ?
B1 Ba4 Cl3 140.87(15) . 2_545 ?
Cl5 Ba4 Cl3 127.25(5) 2 2_545 ?
Cl1 Ba4 Cl3 76.85(5) 4_665 2_545 ?
Cl6 Ba4 Cl3 68.49(4) . 2_545 ?
Cl4 Ba4 Cl3 65.05(5) 1_655 2_545 ?
O3 Ba4 Cl9 118.23(11) . 2 ?
O2 Ba4 Cl9 73.15(12) . 2 ?
B1 Ba4 Cl9 98.94(18) . 2 ?
Cl5 Ba4 Cl9 144.72(5) 2 2 ?
Cl1 Ba4 Cl9 65.01(5) 4_665 2 ?
Cl6 Ba4 Cl9 65.39(5) . 2 ?
Cl4 Ba4 Cl9 123.45(5) 1_655 2 ?
Cl3 Ba4 Cl9 78.47(5) 2_545 2 ?
O3 Ba4 Cl6 99.44(10) . 2 ?
O2 Ba4 Cl6 65.66(10) . 2 ?
B1 Ba4 Cl6 77.74(15) . 2 ?
Cl5 Ba4 Cl6 64.17(5) 2 2 ?
Cl1 Ba4 Cl6 61.72(4) 4_665 2 ?
Cl6 Ba4 Cl6 131.61(2) . 2 ?
Cl4 Ba4 Cl6 98.84(5) 1_655 2 ?
Cl3 Ba4 Cl6 138.38(5) 2_545 2 ?
Cl9 Ba4 Cl6 80.58(5) 2 2 ?
O3 Ba4 Ba5 34.67(10) . . ?
O2 Ba4 Ba5 73.96(10) . . ?
B1 Ba4 Ba5 55.85(15) . . ?
Cl5 Ba4 Ba5 96.24(4) 2 . ?
Cl1 Ba4 Ba5 164.52(3) 4_665 . ?
Cl6 Ba4 Ba5 45.94(4) . . ?
Cl4 Ba4 Ba5 110.32(4) 1_655 . ?
Cl3 Ba4 Ba5 87.88(3) 2_545 . ?
Cl9 Ba4 Ba5 109.81(3) 2 . ?
Cl6 Ba4 Ba5 133.23(3) 2 . ?
O3 Ba4 Ba2 71.19(11) . . ?
O2 Ba4 Ba2 32.88(11) . . ?
B1 Ba4 Ba2 53.57(17) . . ?
Cl5 Ba4 Ba2 125.47(3) 2 . ?
Cl1 Ba4 Ba2 108.11(4) 4_665 . ?
Cl6 Ba4 Ba2 47.35(3) . . ?
Cl4 Ba4 Ba2 169.72(4) 1_655 . ?
Cl3 Ba4 Ba2 106.16(4) 2_545 . ?
Cl9 Ba4 Ba2 47.18(3) 2 . ?
Cl6 Ba4 Ba2 84.33(4) 2 . ?
Ba5 Ba4 Ba2 73.449(15) . . ?
O3 Ba5 Cl6 75.81(12) . . ?
O3 Ba5 Cl9 146.28(11) . . ?
Cl6 Ba5 Cl9 95.10(6) . . ?
O3 Ba5 Cl8 123.12(13) . . ?
Cl6 Ba5 Cl8 155.35(5) . . ?
Cl9 Ba5 Cl8 77.04(6) . . ?
O3 Ba5 Cl8 77.33(11) . 3_656 ?
Cl6 Ba5 Cl8 129.59(5) . 3_656 ?
Cl9 Ba5 Cl8 84.59(5) . 3_656 ?
Cl8 Ba5 Cl8 73.54(6) . 3_656 ?
O3 Ba5 Cl4 126.10(11) . 2_545 ?
Cl6 Ba5 Cl4 75.61(5) . 2_545 ?
Cl9 Ba5 Cl4 80.85(5) . 2_545 ?
Cl8 Ba5 Cl4 80.06(5) . 2_545 ?
Cl8 Ba5 Cl4 152.10(5) 3_656 2_545 ?
O3 Ba5 Cl7 63.03(11) . . ?
Cl6 Ba5 Cl7 100.29(6) . . ?
Cl9 Ba5 Cl7 150.24(5) . . ?
Cl8 Ba5 Cl7 78.42(6) . . ?
Cl8 Ba5 Cl7 104.29(6) 3_656 . ?
Cl4 Ba5 Cl7 78.55(5) 2_545 . ?
O3 Ba5 Cl1 77.21(11) . 3_556 ?
Cl6 Ba5 Cl1 67.23(5) . 3_556 ?
Cl9 Ba5 Cl1 69.41(5) . 3_556 ?
Cl8 Ba5 Cl1 128.57(5) . 3_556 ?
Cl8 Ba5 Cl1 65.67(5) 3_656 3_556 ?
Cl4 Ba5 Cl1 129.00(5) 2_545 3_556 ?
Cl7 Ba5 Cl1 140.23(5) . 3_556 ?
O3 Ba5 Ba4 36.03(11) . . ?
Cl6 Ba5 Ba4 50.42(4) . . ?
Cl9 Ba5 Ba4 145.35(4) . . ?
Cl8 Ba5 Ba4 135.24(4) . . ?
Cl8 Ba5 Ba4 113.30(4) 3_656 . ?
Cl4 Ba5 Ba4 91.75(4) 2_545 . ?
Cl7 Ba5 Ba4 56.85(4) . . ?
Cl1 Ba5 Ba4 90.48(3) 3_556 . ?
O3 Ba5 Ba3 34.84(12) . . ?
Cl6 Ba5 Ba3 110.65(4) . . ?
Cl9 Ba5 Ba3 138.40(4) . . ?
Cl8 Ba5 Ba3 89.60(4) . . ?
Cl8 Ba5 Ba3 53.82(4) 3_656 . ?
Cl4 Ba5 Ba3 135.92(4) 2_545 . ?
Cl7 Ba5 Ba3 57.38(4) . . ?
Cl1 Ba5 Ba3 90.59(3) 3_556 . ?
Ba4 Ba5 Ba3 66.217(16) . . ?
O3 Ba5 Ba4 108.81(12) . 2_545 ?
Cl6 Ba5 Ba4 49.70(4) . 2_545 ?
Cl9 Ba5 Ba4 47.85(4) . 2_545 ?
Cl8 Ba5 Ba4 124.54(4) . 2_545 ?
Cl8 Ba5 Ba4 102.63(4) 3_656 2_545 ?
Cl4 Ba5 Ba4 84.92(4) 2_545 2_545 ?
Cl7 Ba5 Ba4 148.90(4) . 2_545 ?
Cl1 Ba5 Ba4 44.41(3) 3_556 2_545 ?
Ba4 Ba5 Ba4 98.003(14) . 2_545 ?
Ba3 Ba5 Ba4 133.605(16) . 2_545 ?
O3 Ba5 Ba1 106.79(10) . 3_556 ?
Cl6 Ba5 Ba1 103.63(4) . 3_556 ?
Cl9 Ba5 Ba1 43.03(3) . 3_556 ?
Cl8 Ba5 Ba1 86.66(4) . 3_556 ?
Cl8 Ba5 Ba1 46.72(4) 3_656 3_556 ?
Cl4 Ba5 Ba1 123.87(4) 2_545 3_556 ?
Cl7 Ba5 Ba1 150.60(4) . 3_556 ?
Cl1 Ba5 Ba1 42.46(3) 3_556 3_556 ?
Ba4 Ba5 Ba1 131.630(16) . 3_556 ?
Ba3 Ba5 Ba1 97.785(15) . 3_556 ?
Ba4 Ba5 Ba1 59.237(16) 2_545 3_556 ?
O2 Ba6 O1 52.81(15) . . ?
O2 Ba6 B1 27.0(2) . . ?
O1 Ba6 B1 27.08(19) . . ?
O2 Ba6 Cl2 123.09(11) . . ?
O1 Ba6 Cl2 75.17(10) . . ?
B1 Ba6 Cl2 101.75(16) . . ?
O2 Ba6 Cl4 77.27(12) . . ?
O1 Ba6 Cl4 125.10(11) . . ?
B1 Ba6 Cl4 103.76(18) . . ?
Cl2 Ba6 Cl4 127.84(5) . . ?
O2 Ba6 Cl6 72.52(10) . 2 ?
O1 Ba6 Cl6 105.41(10) . 2 ?
B1 Ba6 Cl6 84.25(15) . 2 ?
Cl2 Ba6 Cl6 152.39(5) . 2 ?
Cl4 Ba6 Cl6 75.17(5) . 2 ?
O2 Ba6 Cl2 103.96(12) . 3_566 ?
O1 Ba6 Cl2 73.11(11) . 3_566 ?
B1 Ba6 Cl2 83.67(17) . 3_566 ?
Cl2 Ba6 Cl2 77.66(5) . 3_566 ?
Cl4 Ba6 Cl2 149.51(5) . 3_566 ?
Cl6 Ba6 Cl2 76.25(5) 2 3_566 ?
O2 Ba6 Cl3 143.38(10) . . ?
O1 Ba6 Cl3 148.84(11) . . ?
B1 Ba6 Cl3 151.85(14) . . ?
Cl2 Ba6 Cl3 93.08(5) . . ?
Cl4 Ba6 Cl3 85.01(5) . . ?
Cl6 Ba6 Cl3 72.05(5) 2 . ?
Cl2 Ba6 Cl3 76.24(5) 3_566 . ?
O2 Ba6 Cl5 129.48(11) . 2_455 ?
O1 Ba6 Cl5 128.98(10) . 2_455 ?
B1 Ba6 Cl5 140.90(15) . 2_455 ?
Cl2 Ba6 Cl5 66.11(5) . 2_455 ?
Cl4 Ba6 Cl5 65.35(5) . 2_455 ?
Cl6 Ba6 Cl5 124.37(5) 2 2_455 ?
Cl2 Ba6 Cl5 125.60(5) 3_566 2_455 ?
Cl3 Ba6 Cl5 67.12(5) . 2_455 ?
O2 Ba6 Cl7 71.73(10) . 1_455 ?
O1 Ba6 Cl7 71.69(11) . 1_455 ?
B1 Ba6 Cl7 75.47(15) . 1_455 ?
Cl2 Ba6 Cl7 71.38(5) . 1_455 ?
Cl4 Ba6 Cl7 72.19(5) . 1_455 ?
Cl6 Ba6 Cl7 135.71(5) 2 1_455 ?
Cl2 Ba6 Cl7 137.75(5) 3_566 1_455 ?
Cl3 Ba6 Cl7 132.39(5) . 1_455 ?
Cl5 Ba6 Cl7 65.43(4) 2_455 1_455 ?
O2 Ba6 Ba1 72.34(10) . . ?
O1 Ba6 Ba1 33.41(10) . . ?
B1 Ba6 Ba1 54.53(15) . . ?
Cl2 Ba6 Ba1 50.80(4) . . ?
Cl4 Ba6 Ba1 117.63(4) . . ?
Cl6 Ba6 Ba1 138.18(4) 2 . ?
Cl2 Ba6 Ba1 90.98(4) 3_566 . ?
Cl3 Ba6 Ba1 143.76(4) . . ?
Cl5 Ba6 Ba1 95.60(3) 2_455 . ?
Cl7 Ba6 Ba1 47.06(4) 1_455 . ?
O2 Ba6 Ba2 33.38(11) . . ?
O1 Ba6 Ba2 71.54(11) . . ?
B1 Ba6 Ba2 53.97(17) . . ?
Cl2 Ba6 Ba2 115.50(4) . . ?
Cl4 Ba6 Ba2 53.61(4) . . ?
Cl6 Ba6 Ba2 89.99(4) 2 . ?
Cl2 Ba6 Ba2 136.79(4) 3_566 . ?
Cl3 Ba6 Ba2 138.24(4) . . ?
Cl5 Ba6 Ba2 96.12(3) 2_455 . ?
Cl7 Ba6 Ba2 46.35(3) 1_455 . ?
Ba1 Ba6 Ba2 72.340(17) . . ?
Ba1 Cl1 Ba5 94.55(5) . 3_556 ?
Ba1 Cl1 Ba4 91.78(5) . 4_566 ?
Ba5 Cl1 Ba4 91.18(5) 3_556 4_566 ?
Ba1 Cl1 Ba2 161.75(7) . 3_556 ?
Ba5 Cl1 Ba2 103.07(5) 3_556 3_556 ?
Ba4 Cl1 Ba2 83.24(5) 4_566 3_556 ?
Ba1 Cl1 Ba1 81.72(5) . 3_556 ?
Ba5 Cl1 Ba1 102.46(6) 3_556 3_556 ?
Ba4 Cl1 Ba1 165.26(6) 4_566 3_556 ?
Ba2 Cl1 Ba1 98.83(5) 3_556 3_556 ?
Ba6 Cl2 Ba6 102.34(5) . 3_566 ?
Ba6 Cl2 Ba3 108.64(6) . 1_455 ?
Ba6 Cl2 Ba3 147.42(6) 3_566 1_455 ?
Ba6 Cl2 Ba1 83.84(4) . . ?
Ba6 Cl2 Ba1 102.60(6) 3_566 . ?
Ba3 Cl2 Ba1 90.68(5) 1_455 . ?
Ba6 Cl2 Ba3 90.58(5) . 3_566 ?
Ba6 Cl2 Ba3 90.14(5) 3_566 3_566 ?
Ba3 Cl2 Ba3 79.86(5) 1_455 3_566 ?
Ba1 Cl2 Ba3 166.91(7) . 3_566 ?
Ba6 Cl3 Ba1 105.38(6) . 3_566 ?
Ba6 Cl3 Ba2 95.87(5) . 2_455 ?
Ba1 Cl3 Ba2 156.63(6) 3_566 2_455 ?
Ba6 Cl3 Ba4 108.26(5) . 2 ?
Ba1 Cl3 Ba4 90.86(5) 3_566 2 ?
Ba2 Cl3 Ba4 91.61(5) 2_455 2 ?
Ba6 Cl3 Ba3 90.22(5) . 3_566 ?
Ba1 Cl3 Ba3 81.78(5) 3_566 3_566 ?
Ba2 Cl3 Ba3 88.64(5) 2_455 3_566 ?
Ba4 Cl3 Ba3 161.38(6) 2 3_566 ?
Ba6 Cl4 Ba5 104.33(6) . 2 ?
Ba6 Cl4 Ba4 107.85(5) . 1_455 ?
Ba5 Cl4 Ba4 147.81(7) 2 1_455 ?
Ba6 Cl4 Ba2 81.15(5) . . ?
Ba5 Cl4 Ba2 98.15(5) 2 . ?
Ba4 Cl4 Ba2 87.87(5) 1_455 . ?
Ba6 Cl4 Ba2 92.90(5) . 2_455 ?
Ba5 Cl4 Ba2 98.39(5) 2 2_455 ?
Ba4 Cl4 Ba2 79.13(4) 1_455 2_455 ?
Ba2 Cl4 Ba2 163.35(6) . 2_455 ?
Ba2 Cl5 Ba3 93.42(5) . 4_565 ?
Ba2 Cl5 Ba3 162.50(7) . 2_545 ?
Ba3 Cl5 Ba3 85.52(5) 4_565 2_545 ?
Ba2 Cl5 Ba4 85.19(5) . 2_545 ?
Ba3 Cl5 Ba4 167.17(6) 4_565 2_545 ?
Ba3 Cl5 Ba4 91.97(5) 2_545 2_545 ?
Ba2 Cl5 Ba6 94.01(4) . 2_445 ?
Ba3 Cl5 Ba6 90.21(5) 4_565 2_445 ?
Ba3 Cl5 Ba6 103.46(5) 2_545 2_445 ?
Ba4 Cl5 Ba6 102.60(5) 2_545 2_445 ?
Ba5 Cl6 Ba6 104.45(6) . 2_545 ?
Ba5 Cl6 Ba2 109.62(5) . . ?
Ba6 Cl6 Ba2 144.39(7) 2_545 . ?
Ba5 Cl6 Ba4 83.65(5) . . ?
Ba6 Cl6 Ba4 110.61(6) 2_545 . ?
Ba2 Cl6 Ba4 83.57(4) . . ?
Ba5 Cl6 Ba4 89.21(5) . 2_545 ?
Ba6 Cl6 Ba4 90.74(5) 2_545 2_545 ?
Ba2 Cl6 Ba4 79.84(5) . 2_545 ?
Ba4 Cl6 Ba4 158.55(6) . 2_545 ?
Ba2 Cl7 Ba1 106.84(6) 1_655 1_655 ?
Ba2 Cl7 Ba5 105.37(6) 1_655 . ?
Ba1 Cl7 Ba5 105.00(6) 1_655 . ?
Ba2 Cl7 Ba6 82.40(4) 1_655 1_655 ?
Ba1 Cl7 Ba6 81.58(5) 1_655 1_655 ?
Ba5 Cl7 Ba6 167.43(6) . 1_655 ?
Ba5 Cl8 Ba5 106.46(6) . 3_656 ?
Ba5 Cl8 Ba1 142.99(6) . 3_656 ?
Ba5 Cl8 Ba1 110.48(6) 3_656 3_656 ?
Ba5 Cl8 Ba1 99.98(6) . 1_655 ?
Ba5 Cl8 Ba1 92.69(5) 3_656 1_655 ?
Ba1 Cl8 Ba1 80.70(5) 3_656 1_655 ?
Ba5 Cl8 Ba3 104.03(6) . 3_656 ?
Ba5 Cl8 Ba3 80.56(4) 3_656 3_656 ?
Ba1 Cl8 Ba3 80.21(5) 3_656 3_656 ?
Ba1 Cl8 Ba3 155.99(7) 1_655 3_656 ?
Ba5 Cl9 Ba2 105.57(5) . 2_545 ?
Ba5 Cl9 Ba1 97.11(5) . 3_556 ?
Ba2 Cl9 Ba1 154.49(6) 2_545 3_556 ?
Ba5 Cl9 Ba3 109.77(6) . 3_656 ?
Ba2 Cl9 Ba3 91.17(5) 2_545 3_656 ?
Ba1 Cl9 Ba3 92.03(5) 3_556 3_656 ?
Ba5 Cl9 Ba4 90.79(5) . 2_545 ?
Ba2 Cl9 Ba4 80.71(5) 2_545 2_545 ?
Ba1 Cl9 Ba4 87.55(5) 3_556 2_545 ?
Ba3 Cl9 Ba4 159.31(6) 3_656 2_545 ?
O3 B1 O2 120.2(6) . . ?
O3 B1 O1 119.8(8) . . ?
O2 B1 O1 119.7(6) . . ?
O3 B1 Ba3 61.5(4) . . ?
O2 B1 Ba3 152.2(5) . . ?
O1 B1 Ba3 63.2(4) . . ?
O3 B1 Ba4 61.3(3) . . ?
O2 B1 Ba4 63.2(3) . . ?
O1 B1 Ba4 153.7(5) . . ?
Ba3 B1 Ba4 101.8(2) . . ?
O3 B1 Ba6 153.5(5) . . ?
O2 B1 Ba6 61.9(4) . . ?
O1 B1 Ba6 62.2(4) . . ?
Ba3 B1 Ba6 103.7(2) . . ?
Ba4 B1 Ba6 104.6(3) . . ?
B1 O1 Ba1 127.1(4) . . ?
B1 O1 Ba3 89.3(4) . . ?
Ba1 O1 Ba3 112.87(19) . . ?
B1 O1 Ba6 90.7(4) . . ?
Ba1 O1 Ba6 110.69(17) . . ?
Ba3 O1 Ba6 124.49(17) . . ?
B1 O2 Ba2 125.2(4) . . ?
B1 O2 Ba6 91.1(4) . . ?
Ba2 O2 Ba6 111.08(17) . . ?
B1 O2 Ba4 89.6(4) . . ?
Ba2 O2 Ba4 111.91(17) . . ?
Ba6 O2 Ba4 126.13(18) . . ?
B1 O3 Ba5 128.5(4) . . ?
B1 O3 Ba3 91.5(4) . . ?
Ba5 O3 Ba3 111.49(19) . . ?
B1 O3 Ba4 91.8(4) . . ?
Ba5 O3 Ba4 109.30(17) . . ?
Ba3 O3 Ba4 124.02(18) . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.278



####################################################################### 
# 
# 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_gh_a
_database_code_depnum_ccdc_archive 'CCDC 1971609'
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Cl7 O4 Pb6'
_chemical_formula_weight         1566

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.001(3)
_cell_length_b                   8.054(3)
_cell_length_c                   13.116(5)
_cell_angle_alpha                89.522(13)
_cell_angle_beta                 89.663(14)
_cell_angle_gamma                69.942(12)
_cell_volume                     793.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2685
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      30.18

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.551
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    64.562
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10851
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.692
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3944
_reflns_number_gt                2798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3944
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.10800(9) 0.01091(9) 0.86786(5) 0.03126(18) Uani 1 1 d . . . . .
B1 B 0.222(2) 0.261(3) 0.7492(14) 0.027(4) Uani 1 1 d . . . . .
O1 O 0.0404(14) 0.2549(14) 0.7494(9) 0.027(3) Uani 1 1 d . . . . .
Pb02 Pb 0.54576(9) -0.01785(9) 0.67655(6) 0.02990(17) Uani 1 1 d . . . . .
Cl2 Cl 0.0166(6) -0.1504(6) 0.6843(3) 0.0342(10) Uani 1 1 d . . . . .
Pb03 Pb 0.43853(9) 0.28933(10) 0.92540(5) 0.03253(18) Uani 1 1 d . . . . .
Cl3 Cl 0.7203(5) -0.0665(6) 0.9354(3) 0.0314(10) Uani 1 1 d . . . . .
Pb04 Pb 0.35836(10) 0.51377(9) 0.64889(5) 0.03239(18) Uani 1 1 d . . . . .
Pb05 Pb 0.03790(9) 0.20046(9) 0.57286(5) 0.03250(18) Uani 1 1 d . . . . .
Pb06 Pb -0.09454(9) 0.54752(9) 0.80751(6) 0.03393(18) Uani 1 1 d . . . . .
Cl07 Cl 0.4488(6) 0.7011(6) 0.8165(4) 0.0355(10) Uani 1 1 d . . . . .
Cl09 Cl 0.6509(6) 0.1317(6) 0.4905(3) 0.0316(10) Uani 1 1 d . . . . .
Cl0A Cl 0.6572(6) 0.2670(6) 0.7466(3) 0.0323(10) Uani 1 1 d . . . . .
Cl0B Cl -0.1955(7) 0.5665(6) 0.5804(4) 0.0380(11) Uani 1 1 d . . . . .
Cl0D Cl -0.1367(7) 0.3583(6) 0.9848(4) 0.0434(12) Uani 1 1 d . . . . .
O00E O 0.2930(14) 0.2272(13) 0.6444(7) 0.018(2) Uani 1 1 d . . . . .
O00F O 0.2185(14) 0.4358(14) 0.7854(8) 0.024(3) Uani 1 1 d . . . . .
O00G O 0.3354(14) 0.1217(14) 0.8192(8) 0.022(2) 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
Pb01 O00G 2.367(10) . ?
Pb01 O1 2.407(10) . ?
Pb01 B1 2.92(2) . ?
Pb01 Cl2 2.957(5) . ?
Pb01 Cl3 3.038(4) 2_657 ?
Pb01 Cl07 3.075(5) 1_545 ?
B1 O1 1.47(2) . ?
B1 O00E 1.48(2) . ?
B1 O00F 1.48(2) . ?
B1 O00G 1.49(2) . ?
B1 Pb06 2.88(2) . ?
B1 Pb05 2.882(17) . ?
B1 Pb04 2.92(2) . ?
O1 Pb06 2.361(12) . ?
O1 Pb05 2.362(12) . ?
Pb02 O00E 2.328(10) . ?
Pb02 O00G 2.509(11) . ?
Pb02 Cl0A 2.889(4) . ?
Pb02 Cl09 2.956(4) . ?
Pb02 Cl09 3.030(5) 2_656 ?
Pb03 O00G 2.292(11) . ?
Pb03 O00F 2.537(10) . ?
Pb03 Cl0A 2.888(5) . ?
Pb03 Cl3 2.979(4) . ?
Pb04 O00F 2.301(10) . ?
Pb04 O00E 2.536(10) . ?
Pb04 Cl0A 2.836(4) . ?
Pb04 Cl07 2.908(5) . ?
Pb05 O00E 2.328(10) . ?
Pb05 Cl0B 2.901(5) . ?
Pb05 Cl09 3.080(5) 2_656 ?
Pb06 O00F 2.370(11) . ?
Pb06 Cl0D 2.850(5) . ?
Pb06 Cl0B 3.080(5) . ?

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
O00G Pb01 O1 60.8(4) . . ?
O00G Pb01 B1 30.6(4) . . ?
O1 Pb01 B1 30.1(4) . . ?
O00G Pb01 Cl2 106.8(3) . . ?
O1 Pb01 Cl2 79.3(3) . . ?
B1 Pb01 Cl2 93.2(4) . . ?
O00G Pb01 Cl3 73.9(3) . 2_657 ?
O1 Pb01 Cl3 114.3(3) . 2_657 ?
B1 Pb01 Cl3 94.8(3) . 2_657 ?
Cl2 Pb01 Cl3 163.00(12) . 2_657 ?
O00G Pb01 Cl07 70.5(3) . 1_545 ?
O1 Pb01 Cl07 114.2(3) . 1_545 ?
B1 Pb01 Cl07 92.6(4) . 1_545 ?
Cl2 Pb01 Cl07 75.33(12) . 1_545 ?
Cl3 Pb01 Cl07 89.31(12) 2_657 1_545 ?
O1 B1 O00E 108.2(13) . . ?
O1 B1 O00F 109.9(14) . . ?
O00E B1 O00F 111.2(14) . . ?
O1 B1 O00G 109.3(14) . . ?
O00E B1 O00G 109.4(14) . . ?
O00F B1 O00G 108.8(12) . . ?
O1 B1 Pb06 54.8(8) . . ?
O00E B1 Pb06 125.1(11) . . ?
O00F B1 Pb06 55.1(8) . . ?
O00G B1 Pb06 125.5(10) . . ?
O1 B1 Pb05 54.8(8) . . ?
O00E B1 Pb05 53.5(7) . . ?
O00F B1 Pb05 125.7(11) . . ?
O00G B1 Pb05 125.5(11) . . ?
Pb06 B1 Pb05 89.6(5) . . ?
O1 B1 Pb01 55.4(8) . . ?
O00E B1 Pb01 123.5(11) . . ?
O00F B1 Pb01 125.2(11) . . ?
O00G B1 Pb01 53.9(7) . . ?
Pb06 B1 Pb01 91.0(5) . . ?
Pb05 B1 Pb01 90.5(5) . . ?
O1 B1 Pb04 129.3(11) . . ?
O00E B1 Pb04 60.3(8) . . ?
O00F B1 Pb04 51.1(7) . . ?
O00G B1 Pb04 121.2(10) . . ?
Pb06 B1 Pb04 89.8(6) . . ?
Pb05 B1 Pb04 95.5(5) . . ?
Pb01 B1 Pb04 174.0(7) . . ?
B1 O1 Pb06 94.7(10) . . ?
B1 O1 Pb05 94.7(9) . . ?
Pb06 O1 Pb05 118.5(4) . . ?
B1 O1 Pb01 94.5(9) . . ?
Pb06 O1 Pb01 120.2(5) . . ?
Pb05 O1 Pb01 119.4(5) . . ?
O00E Pb02 O00G 60.0(3) . . ?
O00E Pb02 Cl0A 78.5(3) . . ?
O00G Pb02 Cl0A 75.1(3) . . ?
O00E Pb02 Cl09 78.1(3) . . ?
O00G Pb02 Cl09 132.1(3) . . ?
Cl0A Pb02 Cl09 74.67(13) . . ?
O00E Pb02 Cl09 74.7(3) . 2_656 ?
O00G Pb02 Cl09 109.9(3) . 2_656 ?
Cl0A Pb02 Cl09 144.25(12) . 2_656 ?
Cl09 Pb02 Cl09 77.02(13) . 2_656 ?
O00G Pb03 O00F 59.8(4) . . ?
O00G Pb03 Cl0A 78.4(3) . . ?
O00F Pb03 Cl0A 75.7(3) . . ?
O00G Pb03 Cl3 76.4(3) . . ?
O00F Pb03 Cl3 130.7(3) . . ?
Cl0A Pb03 Cl3 74.35(12) . . ?
Pb03 Cl3 Pb01 97.12(14) . 2_657 ?
O00F Pb04 O00E 60.4(4) . . ?
O00F Pb04 Cl0A 80.3(3) . . ?
O00E Pb04 Cl0A 76.4(2) . . ?
O00F Pb04 Cl07 77.5(3) . . ?
O00E Pb04 Cl07 131.5(2) . . ?
Cl0A Pb04 Cl07 73.76(13) . . ?
O00F Pb04 B1 30.0(4) . . ?
O00E Pb04 B1 30.4(4) . . ?
Cl0A Pb04 B1 74.9(4) . . ?
Cl07 Pb04 B1 104.1(4) . . ?
O00E Pb05 O1 61.2(4) . . ?
O00E Pb05 B1 30.7(4) . . ?
O1 Pb05 B1 30.5(4) . . ?
O00E Pb05 Cl0B 99.8(3) . . ?
O1 Pb05 Cl0B 79.4(3) . . ?
B1 Pb05 Cl0B 89.1(4) . . ?
O00E Pb05 Cl09 73.6(3) . 2_656 ?
O1 Pb05 Cl09 111.9(3) . 2_656 ?
B1 Pb05 Cl09 93.5(4) . 2_656 ?
Cl0B Pb05 Cl09 160.04(13) . 2_656 ?
O1 Pb06 O00F 61.3(4) . . ?
O1 Pb06 Cl0D 80.2(3) . . ?
O00F Pb06 Cl0D 101.4(3) . . ?
O1 Pb06 B1 30.5(4) . . ?
O00F Pb06 B1 30.8(4) . . ?
Cl0D Pb06 B1 91.2(4) . . ?
O1 Pb06 Cl0B 75.8(3) . . ?
O00F Pb06 Cl0B 97.4(3) . . ?
Cl0D Pb06 Cl0B 137.24(15) . . ?
B1 Pb06 Cl0B 85.7(4) . . ?
Pb04 Cl07 Pb01 106.27(14) . 1_565 ?
Pb02 Cl09 Pb02 102.98(13) . 2_656 ?
Pb02 Cl09 Pb05 97.35(12) . 2_656 ?
Pb02 Cl09 Pb05 83.56(12) 2_656 2_656 ?
Pb04 Cl0A Pb03 88.50(13) . . ?
Pb04 Cl0A Pb02 89.64(12) . . ?
Pb03 Cl0A Pb02 88.18(12) . . ?
Pb05 Cl0B Pb06 85.45(11) . . ?
B1 O00E Pb05 95.9(9) . . ?
B1 O00E Pb02 99.2(9) . . ?
Pb05 O00E Pb02 121.9(4) . . ?
B1 O00E Pb04 89.3(9) . . ?
Pb05 O00E Pb04 123.9(4) . . ?
Pb02 O00E Pb04 112.1(4) . . ?
B1 O00F Pb04 98.8(9) . . ?
B1 O00F Pb06 94.1(9) . . ?
Pb04 O00F Pb06 122.6(4) . . ?
B1 O00F Pb03 90.8(8) . . ?
Pb04 O00F Pb03 111.2(4) . . ?
Pb06 O00F Pb03 124.4(4) . . ?
B1 O00G Pb03 100.5(9) . . ?
B1 O00G Pb01 95.5(9) . . ?
Pb03 O00G Pb01 122.7(4) . . ?
B1 O00G Pb02 91.3(8) . . ?
Pb03 O00G Pb02 113.6(4) . . ?
Pb01 O00G Pb02 120.7(5) . . ?

_refine_diff_density_max         2.142
_refine_diff_density_min         -2.991
_refine_diff_density_rms         0.540



