# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_exp_4108
_database_code_depnum_ccdc_archive 'CCDC 1961921'
loop_
_audit_author_name
_audit_author_address
'Zhuang Li'
;Key Lab of Functional Crystals and Laser Technology 
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(Ba54 Cl106 O16 Pb16), 1(Cl)'
_chemical_formula_sum            'Ba27 Cl54.01 O8 Pb8'
_chemical_formula_weight         7409.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         BaPbCl
_chemical_oxdiff_usercomment     'hemisphere 0.8 0.5 10s RT'
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'
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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   22.5847(2)
_cell_length_b                   22.5847(2)
_cell_length_c                   22.5847(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11519.7(3)
_cell_formula_units_Z            3.99936
_cell_measurement_reflns_used    22790
_cell_measurement_temperature    292.86(10)
_cell_measurement_theta_max      26.3710
_cell_measurement_theta_min      3.0310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34227
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.337
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.86(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  19.00   0.50   10.00    --   -4.63  19.00   0.00   68
  2  ω     35.00  71.00   0.50   10.00    --   -4.63  19.00   0.00   72
  3  ω     -7.00  59.00   0.50   10.00    --   -4.63  37.00-120.00  132
  4  ω    -25.00  15.00   0.50   10.00    --   -4.63 -99.00-180.00   80
  5  ω    -78.00  -1.00   0.50   10.00    --   -4.63 -37.00 -60.00  154
  6  ω    -26.00  28.00   0.50   10.00    --   -4.63 -99.00  30.00  108
  7  ω    -16.00  54.00   0.50   10.00    --   -4.63  37.00 120.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0039687000
_diffrn_orient_matrix_UB_12      -0.0195523000
_diffrn_orient_matrix_UB_13      -0.0242674000
_diffrn_orient_matrix_UB_21      0.0142415000
_diffrn_orient_matrix_UB_22      0.0206167000
_diffrn_orient_matrix_UB_23      -0.0189376000
_diffrn_orient_matrix_UB_31      0.0277057000
_diffrn_orient_matrix_UB_32      -0.0133736000
_diffrn_orient_matrix_UB_33      0.0062554000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                643
_reflns_number_total             649
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.065
_refine_diff_density_min         -4.732
_refine_diff_density_rms         0.644
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+800.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cl1(0.1875)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pb1 Pb 0.69552(2) 0.80448(2) 0.80448(2) 0.0184(2) Uani 1 6 d S T P . .
Ba3 Ba 0.5000 0.5000 0.81313(6) 0.0159(3) Uani 1 8 d S T P . .
Ba1 Ba 0.5000 0.5000 0.5000 0.0175(6) Uani 1 48 d S T P . .
Ba4 Ba 0.63964(3) 0.63964(3) 0.86036(3) 0.0209(3) Uani 1 6 d S T P . .
Ba2 Ba 0.5000 0.66487(3) 0.66487(3) 0.0223(3) Uani 1 4 d S T P . .
Cl2 Cl 0.41836(11) 0.58164(11) 0.58164(11) 0.0222(9) Uani 1 6 d S T P . .
Cl3 Cl 0.58462(8) 0.58462(8) 0.74180(11) 0.0222(6) Uani 1 2 d S T P . .
Cl4 Cl 0.5000 0.61993(15) 0.88007(15) 0.0280(9) Uani 1 4 d S T P . .
Cl1 Cl 0.5752(3) 0.7500 0.7500 0.0469(18) Uani 0.75 4 d S T P . .
O1 O 0.7047(4) 0.7047(4) 0.7953(4) 0.022(3) Uani 1 6 d S T P . .
Cl5 Cl 0.5000 0.5000 1.0000 0.17(2) Uani 1 48 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Pb1 3.4799(11) 28_566 ?
Pb1 Pb1 3.4799(11) 74_665 ?
Pb1 Pb1 3.4799(12) 51_656 ?
Pb1 Ba4 4.1285(10) . ?
Pb1 Ba4 4.1285(10) 28_566 ?
Pb1 Ba4 4.1285(10) 74_665 ?
Pb1 O1 2.273(6) . ?
Pb1 O1 2.273(6) 74_665 ?
Pb1 O1 2.273(6) 28_566 ?
Ba3 Ba4 4.5859(8) 100_655 ?
Ba3 Ba4 4.5859(8) 2_665 ?
Ba3 Ba4 4.5858(8) . ?
Ba3 Ba4 4.5859(8) 99_565 ?
Ba3 Cl3 3.146(3) . ?
Ba3 Cl3 3.146(3) 2_665 ?
Ba3 Cl3 3.146(3) 99_565 ?
Ba3 Cl3 3.146(3) 100_655 ?
Ba3 Cl4 3.1020(14) 54_466 ?
Ba3 Cl4 3.1018(14) 2_665 ?
Ba3 Cl4 3.1020(14) 149_666 ?
Ba3 Cl4 3.1019(14) . ?
Ba1 Cl2 3.194(4) 97_666 ?
Ba1 Cl2 3.194(5) 99_565 ?
Ba1 Cl2 3.194(4) 2_665 ?
Ba1 Cl2 3.194(4) 98_556 ?
Ba1 Cl2 3.194(4) . ?
Ba1 Cl2 3.194(5) 3_656 ?
Ba1 Cl2 3.194(5) 4_566 ?
Ba1 Cl2 3.194(5) 100_655 ?
Ba4 Pb1 4.1285(10) 28_566 ?
Ba4 Pb1 4.1285(10) 74_665 ?
Ba4 Ba3 4.5858(8) 129_666 ?
Ba4 Ba3 4.5858(8) 149_666 ?
Ba4 Cl3 3.203(3) 35_566 ?
Ba4 Cl3 3.203(3) 56_656 ?
Ba4 Cl3 3.203(3) . ?
Ba4 Cl4 3.2160(12) 149_666 ?
Ba4 Cl4 3.2160(12) 130_565 ?
Ba4 Cl4 3.2160(12) . ?
Ba4 O1 2.544(14) . ?
Ba2 Cl2 3.2351(17) . ?
Ba2 Cl2 3.2351(17) 100_655 ?
Ba2 Cl3 3.1553(14) 9 ?
Ba2 Cl3 3.1553(14) 100_655 ?
Ba2 Cl3 3.1554(14) . ?
Ba2 Cl3 3.1553(14) 107_655 ?
Ba2 Cl1 3.205(3) 121_666 ?
Ba2 Cl1 3.205(3) . ?
Cl2 Ba2 3.2351(17) 102_655 ?
Cl2 Ba2 3.2351(17) 10_656 ?
Cl3 Ba2 3.1554(14) 5 ?
Cl4 Ba3 3.1019(14) 129_666 ?
Cl4 Ba4 3.2160(12) 100_655 ?
Cl1 Ba2 3.205(3) 121_666 ?
O1 Pb1 2.273(6) 28_566 ?
O1 Pb1 2.273(6) 74_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
Pb1 Pb1 Pb1 60.0 28_566 74_665 ?
Pb1 Pb1 Pb1 60.0 28_566 51_656 ?
Pb1 Pb1 Pb1 60.0 74_665 51_656 ?
Pb1 Pb1 Ba4 65.074(10) 51_656 28_566 ?
Pb1 Pb1 Ba4 65.074(10) 28_566 28_566 ?
Pb1 Pb1 Ba4 65.074(10) 74_665 . ?
Pb1 Pb1 Ba4 65.074(10) 74_665 74_665 ?
Pb1 Pb1 Ba4 115.616(12) 74_665 28_566 ?
Pb1 Pb1 Ba4 65.074(10) 51_656 74_665 ?
Pb1 Pb1 Ba4 115.616(12) 51_656 . ?
Pb1 Pb1 Ba4 65.074(10) 28_566 . ?
Pb1 Pb1 Ba4 115.616(12) 28_566 74_665 ?
Ba4 Pb1 Ba4 117.249(7) 28_566 . ?
Ba4 Pb1 Ba4 117.249(7) 74_665 28_566 ?
Ba4 Pb1 Ba4 117.249(7) 74_665 . ?
O1 Pb1 Pb1 40.05(19) 28_566 51_656 ?
O1 Pb1 Pb1 40.05(19) 74_665 74_665 ?
O1 Pb1 Pb1 40.05(19) . 28_566 ?
O1 Pb1 Pb1 82.6(3) 74_665 28_566 ?
O1 Pb1 Pb1 40.05(19) . 74_665 ?
O1 Pb1 Pb1 82.6(3) . 51_656 ?
O1 Pb1 Pb1 40.05(19) 74_665 51_656 ?
O1 Pb1 Pb1 82.6(3) 28_566 74_665 ?
O1 Pb1 Pb1 40.05(19) 28_566 28_566 ?
O1 Pb1 Ba4 104.42(15) . 28_566 ?
O1 Pb1 Ba4 104.42(15) . 74_665 ?
O1 Pb1 Ba4 33.0(3) 74_665 74_665 ?
O1 Pb1 Ba4 104.42(15) 74_665 28_566 ?
O1 Pb1 Ba4 104.42(15) 74_665 . ?
O1 Pb1 Ba4 104.42(15) 28_566 74_665 ?
O1 Pb1 Ba4 33.0(3) 28_566 28_566 ?
O1 Pb1 Ba4 104.42(15) 28_566 . ?
O1 Pb1 Ba4 33.0(3) . . ?
O1 Pb1 O1 79.1(5) . 74_665 ?
O1 Pb1 O1 79.1(5) 28_566 74_665 ?
O1 Pb1 O1 79.1(5) . 28_566 ?
Ba4 Ba3 Ba4 153.10(4) 100_655 99_565 ?
Ba4 Ba3 Ba4 86.899(8) . 100_655 ?
Ba4 Ba3 Ba4 86.899(8) 2_665 100_655 ?
Ba4 Ba3 Ba4 86.899(8) 2_665 99_565 ?
Ba4 Ba3 Ba4 86.899(8) . 99_565 ?
Ba4 Ba3 Ba4 153.10(4) . 2_665 ?
Cl3 Ba3 Ba4 96.840(12) 100_655 . ?
Cl3 Ba3 Ba4 96.839(12) 2_665 100_655 ?
Cl3 Ba3 Ba4 96.840(12) 99_565 . ?
Cl3 Ba3 Ba4 162.65(6) 2_665 . ?
Cl3 Ba3 Ba4 44.25(5) 99_565 99_565 ?
Cl3 Ba3 Ba4 162.65(6) 99_565 100_655 ?
Cl3 Ba3 Ba4 44.25(5) 2_665 2_665 ?
Cl3 Ba3 Ba4 162.65(6) 100_655 99_565 ?
Cl3 Ba3 Ba4 96.839(12) 2_665 99_565 ?
Cl3 Ba3 Ba4 44.25(5) 100_655 100_655 ?
Cl3 Ba3 Ba4 96.839(12) 99_565 2_665 ?
Cl3 Ba3 Ba4 96.839(12) . 99_565 ?
Cl3 Ba3 Ba4 162.65(6) . 2_665 ?
Cl3 Ba3 Ba4 96.839(12) . 100_655 ?
Cl3 Ba3 Ba4 44.24(5) . . ?
Cl3 Ba3 Ba4 96.839(12) 100_655 2_665 ?
Cl3 Ba3 Cl3 118.41(10) 100_655 99_565 ?
Cl3 Ba3 Cl3 118.41(10) 2_665 . ?
Cl3 Ba3 Cl3 74.80(5) 100_655 . ?
Cl3 Ba3 Cl3 74.80(5) 2_665 99_565 ?
Cl3 Ba3 Cl3 74.80(5) 2_665 100_655 ?
Cl3 Ba3 Cl3 74.80(5) 99_565 . ?
Cl4 Ba3 Ba4 119.15(6) . 2_665 ?
Cl4 Ba3 Ba4 44.450(17) 2_665 99_565 ?
Cl4 Ba3 Ba4 44.450(17) 149_666 99_565 ?
Cl4 Ba3 Ba4 44.450(17) 54_466 100_655 ?
Cl4 Ba3 Ba4 119.15(6) . 99_565 ?
Cl4 Ba3 Ba4 119.15(6) 54_466 . ?
Cl4 Ba3 Ba4 119.15(6) 2_665 . ?
Cl4 Ba3 Ba4 44.450(17) . 100_655 ?
Cl4 Ba3 Ba4 119.15(6) 149_666 100_655 ?
Cl4 Ba3 Ba4 44.450(17) . . ?
Cl4 Ba3 Ba4 119.15(6) 149_666 2_665 ?
Cl4 Ba3 Ba4 44.450(17) 54_466 2_665 ?
Cl4 Ba3 Ba4 119.15(6) 54_466 99_565 ?
Cl4 Ba3 Ba4 44.450(17) 2_665 2_665 ?
Cl4 Ba3 Ba4 119.15(6) 2_665 100_655 ?
Cl4 Ba3 Ba4 44.450(17) 149_666 . ?
Cl4 Ba3 Cl3 141.25(2) 2_665 . ?
Cl4 Ba3 Cl3 141.25(2) 149_666 100_655 ?
Cl4 Ba3 Cl3 141.25(2) 149_666 2_665 ?
Cl4 Ba3 Cl3 73.69(8) . 100_655 ?
Cl4 Ba3 Cl3 141.25(2) . 2_665 ?
Cl4 Ba3 Cl3 141.25(2) . 99_565 ?
Cl4 Ba3 Cl3 73.69(8) 54_466 2_665 ?
Cl4 Ba3 Cl3 73.69(8) . . ?
Cl4 Ba3 Cl3 73.69(8) 2_665 2_665 ?
Cl4 Ba3 Cl3 73.69(8) 54_466 100_655 ?
Cl4 Ba3 Cl3 73.69(8) 149_666 99_565 ?
Cl4 Ba3 Cl3 73.69(8) 149_666 . ?
Cl4 Ba3 Cl3 141.25(2) 2_665 100_655 ?
Cl4 Ba3 Cl3 141.25(2) 54_466 99_565 ?
Cl4 Ba3 Cl3 141.25(2) 54_466 . ?
Cl4 Ba3 Cl3 73.69(8) 2_665 99_565 ?
Cl4 Ba3 Cl4 76.26(8) 2_665 54_466 ?
Cl4 Ba3 Cl4 121.66(18) 149_666 54_466 ?
Cl4 Ba3 Cl4 76.26(8) . 54_466 ?
Cl4 Ba3 Cl4 121.66(18) 2_665 . ?
Cl4 Ba3 Cl4 76.26(8) . 149_666 ?
Cl4 Ba3 Cl4 76.26(8) 2_665 149_666 ?
Cl2 Ba1 Cl2 70.5 . 100_655 ?
Cl2 Ba1 Cl2 70.5 4_566 98_556 ?
Cl2 Ba1 Cl2 109.5 99_565 97_666 ?
Cl2 Ba1 Cl2 109.5 . 4_566 ?
Cl2 Ba1 Cl2 109.5 . 2_665 ?
Cl2 Ba1 Cl2 70.5 100_655 2_665 ?
Cl2 Ba1 Cl2 70.5 . 98_556 ?
Cl2 Ba1 Cl2 109.472(1) 3_656 2_665 ?
Cl2 Ba1 Cl2 70.5 3_656 98_556 ?
Cl2 Ba1 Cl2 109.5 97_666 98_556 ?
Cl2 Ba1 Cl2 70.5 4_566 99_565 ?
Cl2 Ba1 Cl2 180.0 98_556 2_665 ?
Cl2 Ba1 Cl2 109.471(1) . 3_656 ?
Cl2 Ba1 Cl2 70.5 3_656 97_666 ?
Cl2 Ba1 Cl2 70.5 100_655 3_656 ?
Cl2 Ba1 Cl2 70.5 . 99_565 ?
Cl2 Ba1 Cl2 109.5 4_566 3_656 ?
Cl2 Ba1 Cl2 109.5 99_565 98_556 ?
Cl2 Ba1 Cl2 180.00(8) 99_565 3_656 ?
Cl2 Ba1 Cl2 109.5 100_655 99_565 ?
Cl2 Ba1 Cl2 180.00(8) . 97_666 ?
Cl2 Ba1 Cl2 109.472(1) 100_655 97_666 ?
Cl2 Ba1 Cl2 70.5 97_666 2_665 ?
Cl2 Ba1 Cl2 109.5 4_566 2_665 ?
Cl2 Ba1 Cl2 180.00(8) 100_655 4_566 ?
Cl2 Ba1 Cl2 109.5 100_655 98_556 ?
Cl2 Ba1 Cl2 70.5 4_566 97_666 ?
Cl2 Ba1 Cl2 70.5 99_565 2_665 ?
Pb1 Ba4 Pb1 49.85(2) . 74_665 ?
Pb1 Ba4 Pb1 49.85(2) . 28_566 ?
Pb1 Ba4 Pb1 49.85(2) 74_665 28_566 ?
Pb1 Ba4 Ba3 102.166(18) . 129_666 ?
Pb1 Ba4 Ba3 139.399(14) 28_566 129_666 ?
Pb1 Ba4 Ba3 102.166(18) 74_665 149_666 ?
Pb1 Ba4 Ba3 139.399(14) 74_665 129_666 ?
Pb1 Ba4 Ba3 139.399(14) . 149_666 ?
Pb1 Ba4 Ba3 139.399(14) 28_566 149_666 ?
Ba3 Ba4 Ba3 81.20(3) 129_666 149_666 ?
Cl3 Ba4 Pb1 58.89(5) . 28_566 ?
Cl3 Ba4 Pb1 102.29(5) 56_656 . ?
Cl3 Ba4 Pb1 102.29(5) 35_566 74_665 ?
Cl3 Ba4 Pb1 102.29(5) . 74_665 ?
Cl3 Ba4 Pb1 102.29(4) 35_566 28_566 ?
Cl3 Ba4 Pb1 58.89(5) 56_656 74_665 ?
Cl3 Ba4 Pb1 58.89(5) 35_566 . ?
Cl3 Ba4 Pb1 102.29(5) . . ?
Cl3 Ba4 Pb1 102.29(5) 56_656 28_566 ?
Cl3 Ba4 Ba3 113.48(4) . 129_666 ?
Cl3 Ba4 Ba3 113.48(4) 56_656 129_666 ?
Cl3 Ba4 Ba3 113.48(4) . 149_666 ?
Cl3 Ba4 Ba3 113.48(4) 35_566 149_666 ?
Cl3 Ba4 Ba3 43.27(5) 56_656 149_666 ?
Cl3 Ba4 Ba3 43.27(5) 35_566 129_666 ?
Cl3 Ba4 Cl3 119.881(6) . 56_656 ?
Cl3 Ba4 Cl3 119.881(6) 56_656 35_566 ?
Cl3 Ba4 Cl3 119.881(6) . 35_566 ?
Cl3 Ba4 Cl4 135.43(10) 56_656 . ?
Cl3 Ba4 Cl4 71.43(5) . . ?
Cl3 Ba4 Cl4 71.43(5) 56_656 149_666 ?
Cl3 Ba4 Cl4 71.43(5) . 149_666 ?
Cl3 Ba4 Cl4 71.43(5) 35_566 . ?
Cl3 Ba4 Cl4 135.43(10) 35_566 149_666 ?
Cl3 Ba4 Cl4 135.43(10) . 130_565 ?
Cl3 Ba4 Cl4 71.43(5) 35_566 130_565 ?
Cl3 Ba4 Cl4 71.43(5) 56_656 130_565 ?
Cl4 Ba4 Pb1 117.83(7) . . ?
Cl4 Ba4 Pb1 165.67(9) . 74_665 ?
Cl4 Ba4 Pb1 165.67(9) 130_565 28_566 ?
Cl4 Ba4 Pb1 117.83(7) 149_666 74_665 ?
Cl4 Ba4 Pb1 117.84(7) 149_666 28_566 ?
Cl4 Ba4 Pb1 165.67(9) 149_666 . ?
Cl4 Ba4 Pb1 117.84(7) 130_565 74_665 ?
Cl4 Ba4 Pb1 117.83(7) . 28_566 ?
Cl4 Ba4 Pb1 117.83(7) 130_565 . ?
Cl4 Ba4 Ba3 92.16(9) . 149_666 ?
Cl4 Ba4 Ba3 42.49(2) 149_666 149_666 ?
Cl4 Ba4 Ba3 42.49(2) 130_565 129_666 ?
Cl4 Ba4 Ba3 42.49(2) 130_565 149_666 ?
Cl4 Ba4 Ba3 92.16(9) 149_666 129_666 ?
Cl4 Ba4 Ba3 42.49(2) . 129_666 ?
Cl4 Ba4 Cl4 73.10(13) 149_666 . ?
Cl4 Ba4 Cl4 73.10(13) 149_666 130_565 ?
Cl4 Ba4 Cl4 73.10(13) 130_565 . ?
O1 Ba4 Pb1 29.121(12) . 74_665 ?
O1 Ba4 Pb1 29.120(12) . . ?
O1 Ba4 Pb1 29.121(12) . 28_566 ?
O1 Ba4 Ba3 131.287(18) . 149_666 ?
O1 Ba4 Ba3 131.287(18) . 129_666 ?
O1 Ba4 Cl3 88.01(5) . 35_566 ?
O1 Ba4 Cl3 88.01(5) . . ?
O1 Ba4 Cl3 88.01(5) . 56_656 ?
O1 Ba4 Cl4 136.55(8) . . ?
O1 Ba4 Cl4 136.55(8) . 149_666 ?
O1 Ba4 Cl4 136.55(9) . 130_565 ?
Cl2 Ba2 Cl2 69.50(15) 100_655 . ?
Cl3 Ba2 Cl2 68.96(6) 9 100_655 ?
Cl3 Ba2 Cl2 68.96(6) 107_655 . ?
Cl3 Ba2 Cl2 109.36(6) . . ?
Cl3 Ba2 Cl2 68.96(6) . 100_655 ?
Cl3 Ba2 Cl2 109.36(6) 9 . ?
Cl3 Ba2 Cl2 68.96(6) 100_655 . ?
Cl3 Ba2 Cl2 109.36(6) 107_655 100_655 ?
Cl3 Ba2 Cl2 109.36(6) 100_655 100_655 ?
Cl3 Ba2 Cl3 105.41(9) 107_655 100_655 ?
Cl3 Ba2 Cl3 105.41(9) 9 . ?
Cl3 Ba2 Cl3 74.56(9) 107_655 9 ?
Cl3 Ba2 Cl3 74.56(9) 100_655 . ?
Cl3 Ba2 Cl3 178.08(9) 107_655 . ?
Cl3 Ba2 Cl3 178.08(9) 9 100_655 ?
Cl3 Ba2 Cl1 109.57(7) . 121_666 ?
Cl3 Ba2 Cl1 109.57(7) 9 121_666 ?
Cl3 Ba2 Cl1 72.15(7) 107_655 121_666 ?
Cl3 Ba2 Cl1 72.15(7) . . ?
Cl3 Ba2 Cl1 109.57(7) 100_655 . ?
Cl3 Ba2 Cl1 72.15(7) 100_655 121_666 ?
Cl3 Ba2 Cl1 109.57(7) 107_655 . ?
Cl3 Ba2 Cl1 72.15(7) 9 . ?
Cl1 Ba2 Cl2 113.28(12) . 100_655 ?
Cl1 Ba2 Cl2 177.23(12) 121_666 100_655 ?
Cl1 Ba2 Cl2 177.23(12) . . ?
Cl1 Ba2 Cl2 113.28(12) 121_666 . ?
Cl1 Ba2 Cl1 63.95(19) 121_666 . ?
Ba1 Cl2 Ba2 109.99(7) . 10_656 ?
Ba1 Cl2 Ba2 109.99(7) . 102_655 ?
Ba1 Cl2 Ba2 109.99(7) . . ?
Ba2 Cl2 Ba2 108.95(8) . 102_655 ?
Ba2 Cl2 Ba2 108.95(8) 10_656 102_655 ?
Ba2 Cl2 Ba2 108.95(8) . 10_656 ?
Ba3 Cl3 Ba4 92.48(7) . . ?
Ba3 Cl3 Ba2 105.24(6) . . ?
Ba3 Cl3 Ba2 105.24(6) . 5 ?
Ba2 Cl3 Ba4 118.20(5) . . ?
Ba2 Cl3 Ba4 118.20(5) 5 . ?
Ba2 Cl3 Ba2 113.11(8) . 5 ?
Ba3 Cl4 Ba3 148.34(17) 129_666 . ?
Ba3 Cl4 Ba4 93.062(8) 129_666 . ?
Ba3 Cl4 Ba4 93.061(8) . . ?
Ba3 Cl4 Ba4 93.062(8) 129_666 100_655 ?
Ba3 Cl4 Ba4 93.061(8) . 100_655 ?
Ba4 Cl4 Ba4 157.42(17) . 100_655 ?
Ba2 Cl1 Ba2 116.05(19) 121_666 . ?
Pb1 O1 Pb1 99.9(4) . 74_665 ?
Pb1 O1 Pb1 99.9(4) . 28_566 ?
Pb1 O1 Pb1 99.9(4) 28_566 74_665 ?
Pb1 O1 Ba4 117.9(3) . . ?
Pb1 O1 Ba4 117.9(3) 28_566 . ?
Pb1 O1 Ba4 117.9(3) 74_665 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.746
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_exptl_crystal_recrystallization_method 'From the Melt'
