# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1111
_database_code_depnum_ccdc_archive 'CCDC 1030292'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B5 Ba2 Cl O15 Pb6'
_chemical_formula_weight         1847.32

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'
O O 0.0106 0.0060 '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'
Ba Ba -0.3244 2.2819 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   9.3155(7)
_cell_length_b                   5.3958(5)
_cell_length_c                   17.9757(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.172(6)
_cell_angle_gamma                90.00
_cell_volume                     886.42(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1017
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_absorpt_coefficient_mu    61.348
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.02095
_exptl_absorpt_correction_T_max  0.15309
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3358
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             868
_reflns_number_gt                740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0238P)²+115.8808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         868
_refine_ls_number_parameters     89
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.103
_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
Pb1 Pb 0.64175(11) 1.0000 0.43605(6) 0.0114(3) Uani 1 2 d S . .
Pb2 Pb 0.55335(13) 1.0000 0.18880(7) 0.0274(4) Uani 1 2 d S . .
Pb3 Pb 0.85507(13) 1.0000 0.07481(7) 0.0290(4) Uani 1 2 d S . .
Ba1 Ba 0.92408(16) 1.0000 0.30382(9) 0.0122(4) Uani 1 2 d S . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0165(19) Uani 1 4 d S . .
B1 B 0.708(3) 0.5000 0.1741(15) 0.002(5) Uani 1 2 d SU . .
B2 B 0.274(3) 1.0000 0.3588(18) 0.013(6) Uani 1 2 d SU . .
B3 B 1.0000 0.5000 0.0000 0.049(15) Uani 1 4 d SU . .
O1 O 0.7030(13) 0.724(2) 0.3533(7) 0.013(3) Uani 1 1 d . . .
O2 O 0.4248(19) 1.0000 0.3551(10) 0.015(4) Uani 1 2 d S . .
O3 O 0.557(2) 0.5000 0.1753(10) 0.016(4) Uani 1 2 d S . .
O4 O 0.7797(15) 0.722(2) 0.1771(8) 0.020(3) Uani 1 1 d . . .
O5 O 1.0000 0.210(10) 0.0000 0.052(14) Uani 0.50 2 d SP . .
O6 O 0.982(4) 0.590(6) 0.064(2) 0.052(10) Uani 0.50 1 d PU . .


_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 O2 2.250(19) . ?
Pb1 O1 2.254(12) . ?
Pb1 O1 2.254(12) 6_575 ?
Pb1 Ba1 3.8717(17) . ?
Pb1 Ba1 3.8952(13) 3_445 ?
Pb1 Ba1 3.8952(13) 3_455 ?
Pb2 O6 2.27(4) 8_465 ?
Pb2 O6 2.27(4) 3_455 ?
Pb2 O4 2.629(13) 6_575 ?
Pb2 O4 2.629(13) . ?
Pb2 O3 2.7095(17) 1_565 ?
Pb2 O3 2.7095(16) . ?
Pb2 Pb3 3.6637(12) 3_445 ?
Pb2 Pb3 3.6637(12) 3_455 ?
Pb2 Ba1 3.665(2) . ?
Pb2 Ba1 3.7374(13) 3_455 ?
Pb2 Ba1 3.7374(13) 3_445 ?
Pb3 O3 2.339(19) 3 ?
Pb3 O5 2.37(3) 1_565 ?
Pb3 O5 2.37(3) 5_765 ?
Pb3 O6 2.53(3) 6_575 ?
Pb3 O6 2.53(3) . ?
Pb3 O4 2.574(12) 6_575 ?
Pb3 O4 2.574(12) . ?
Pb3 Pb2 3.6637(12) 3 ?
Pb3 Pb2 3.6637(12) 3_545 ?
Pb3 Ba1 4.042(2) . ?
Ba1 O1 2.821(12) . ?
Ba1 O1 2.821(11) 6_575 ?
Ba1 O3 2.823(17) 3 ?
Ba1 O4 2.839(14) . ?
Ba1 O4 2.839(14) 6_575 ?
Ba1 O1 2.848(12) 3 ?
Ba1 O1 2.848(12) 8_565 ?
Ba1 O2 2.851(6) 3 ?
Ba1 O2 2.851(6) 3_545 ?
Ba1 B2 3.22(3) 1_655 ?
Ba1 B2 3.279(16) 3 ?
Ba1 B2 3.279(16) 3_545 ?
Cl1 Ba1 3.4598(16) 5_776 ?
B1 O4 1.369(17) . ?
B1 O4 1.369(17) 6_565 ?
B1 O3 1.41(3) . ?
B2 O1 1.371(18) 8_465 ?
B2 O1 1.371(18) 3_455 ?
B2 O2 1.42(3) . ?
B2 Ba1 3.22(3) 1_455 ?
B2 Ba1 3.279(16) 3_455 ?
B2 Ba1 3.279(16) 3_445 ?
B3 O6 1.29(4) . ?
B3 O6 1.29(4) 2_755 ?
B3 O6 1.29(4) 5_765 ?
B3 O6 1.29(4) 6_565 ?
B3 O5 1.57(5) 5_765 ?
B3 O5 1.57(5) . ?
O1 B2 1.371(18) 3_545 ?
O1 Ba1 2.848(12) 3_445 ?
O2 Ba1 2.851(6) 3_455 ?
O2 Ba1 2.851(6) 3_445 ?
O3 Pb3 2.339(19) 3_445 ?
O3 Pb2 2.7095(16) 1_545 ?
O3 Ba1 2.823(17) 3_445 ?
O5 O6 1.61(5) 6_565 ?
O5 O6 1.61(5) 5_765 ?
O5 Pb3 2.37(3) 1_545 ?
O5 Pb3 2.37(3) 5_765 ?
O6 O6 0.97(7) 6_565 ?
O6 O5 1.61(5) 5_765 ?
O6 Pb2 2.27(4) 3_545 ?

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
O2 Pb1 O1 83.3(4) . . ?
O2 Pb1 O1 83.3(4) . 6_575 ?
O1 Pb1 O1 82.7(6) . 6_575 ?
O2 Pb1 Ba1 103.6(4) . . ?
O1 Pb1 Ba1 46.1(3) . . ?
O1 Pb1 Ba1 46.1(3) 6_575 . ?
O2 Pb1 Ba1 46.31(12) . 3_445 ?
O1 Pb1 Ba1 46.3(3) . 3_445 ?
O1 Pb1 Ba1 102.9(3) 6_575 3_445 ?
Ba1 Pb1 Ba1 87.74(3) . 3_445 ?
O2 Pb1 Ba1 46.31(12) . 3_455 ?
O1 Pb1 Ba1 102.9(3) . 3_455 ?
O1 Pb1 Ba1 46.3(3) 6_575 3_455 ?
Ba1 Pb1 Ba1 87.74(3) . 3_455 ?
Ba1 Pb1 Ba1 87.68(4) 3_445 3_455 ?
O6 Pb2 O6 24.7(18) 8_465 3_455 ?
O6 Pb2 O4 97.4(9) 8_465 6_575 ?
O6 Pb2 O4 83.4(9) 3_455 6_575 ?
O6 Pb2 O4 83.4(9) 8_465 . ?
O6 Pb2 O4 97.4(9) 3_455 . ?
O4 Pb2 O4 69.6(5) 6_575 . ?
O6 Pb2 O3 97.5(10) 8_465 1_565 ?
O6 Pb2 O3 72.8(10) 3_455 1_565 ?
O4 Pb2 O3 53.3(5) 6_575 1_565 ?
O4 Pb2 O3 122.5(5) . 1_565 ?
O6 Pb2 O3 72.8(10) 8_465 . ?
O6 Pb2 O3 97.5(10) 3_455 . ?
O4 Pb2 O3 122.5(5) 6_575 . ?
O4 Pb2 O3 53.3(5) . . ?
O3 Pb2 O3 169.4(7) 1_565 . ?
O6 Pb2 Pb3 43.0(9) 8_465 3_445 ?
O6 Pb2 Pb3 65.4(9) 3_455 3_445 ?
O4 Pb2 Pb3 134.5(3) 6_575 3_445 ?
O4 Pb2 Pb3 82.0(3) . 3_445 ?
O3 Pb2 Pb3 134.1(4) 1_565 3_445 ?
O3 Pb2 Pb3 39.6(4) . 3_445 ?
O6 Pb2 Pb3 65.4(9) 8_465 3_455 ?
O6 Pb2 Pb3 43.0(9) 3_455 3_455 ?
O4 Pb2 Pb3 82.0(3) 6_575 3_455 ?
O4 Pb2 Pb3 134.5(3) . 3_455 ?
O3 Pb2 Pb3 39.6(4) 1_565 3_455 ?
O3 Pb2 Pb3 134.1(4) . 3_455 ?
Pb3 Pb2 Pb3 94.85(4) 3_445 3_455 ?
O6 Pb2 Ba1 128.5(8) 8_465 . ?
O6 Pb2 Ba1 128.5(8) 3_455 . ?
O4 Pb2 Ba1 50.4(3) 6_575 . ?
O4 Pb2 Ba1 50.4(3) . . ?
O3 Pb2 Ba1 91.4(4) 1_565 . ?
O3 Pb2 Ba1 91.4(4) . . ?
Pb3 Pb2 Ba1 129.29(2) 3_445 . ?
Pb3 Pb2 Ba1 129.29(2) 3_455 . ?
O6 Pb2 Ba1 129.6(9) 8_465 3_455 ?
O6 Pb2 Ba1 109.2(9) 3_455 3_455 ?
O4 Pb2 Ba1 89.0(3) 6_575 3_455 ?
O4 Pb2 Ba1 143.7(3) . 3_455 ?
O3 Pb2 Ba1 48.8(4) 1_565 3_455 ?
O3 Pb2 Ba1 141.2(4) . 3_455 ?
Pb3 Pb2 Ba1 131.25(5) 3_445 3_455 ?
Pb3 Pb2 Ba1 66.19(3) 3_455 3_455 ?
Ba1 Pb2 Ba1 93.29(4) . 3_455 ?
O6 Pb2 Ba1 109.2(9) 8_465 3_445 ?
O6 Pb2 Ba1 129.6(9) 3_455 3_445 ?
O4 Pb2 Ba1 143.7(3) 6_575 3_445 ?
O4 Pb2 Ba1 89.0(3) . 3_445 ?
O3 Pb2 Ba1 141.2(4) 1_565 3_445 ?
O3 Pb2 Ba1 48.8(4) . 3_445 ?
Pb3 Pb2 Ba1 66.19(3) 3_445 3_445 ?
Pb3 Pb2 Ba1 131.25(5) 3_455 3_445 ?
Ba1 Pb2 Ba1 93.29(4) . 3_445 ?
Ba1 Pb2 Ba1 92.42(4) 3_455 3_445 ?
O3 Pb3 O5 88.7(4) 3 1_565 ?
O3 Pb3 O5 88.7(4) 3 5_765 ?
O5 Pb3 O5 57(2) 1_565 5_765 ?
O3 Pb3 O6 75.1(8) 3 6_575 ?
O5 Pb3 O6 38.2(13) 1_565 6_575 ?
O5 Pb3 O6 92.8(14) 5_765 6_575 ?
O3 Pb3 O6 75.1(8) 3 . ?
O5 Pb3 O6 92.8(14) 1_565 . ?
O5 Pb3 O6 38.2(13) 5_765 . ?
O6 Pb3 O6 121.7(15) 6_575 . ?
O3 Pb3 O4 74.8(5) 3 6_575 ?
O5 Pb3 O4 113.0(11) 1_565 6_575 ?
O5 Pb3 O4 161.5(6) 5_765 6_575 ?
O6 Pb3 O4 75.0(8) 6_575 6_575 ?
O6 Pb3 O4 139.4(9) . 6_575 ?
O3 Pb3 O4 74.8(5) 3 . ?
O5 Pb3 O4 161.5(6) 1_565 . ?
O5 Pb3 O4 113.0(11) 5_765 . ?
O6 Pb3 O4 139.4(9) 6_575 . ?
O6 Pb3 O4 75.0(8) . . ?
O4 Pb3 O4 71.3(6) 6_575 . ?
O3 Pb3 Pb2 47.62(4) 3 3 ?
O5 Pb3 Pb2 71.6(8) 1_565 3 ?
O5 Pb3 Pb2 112.9(8) 5_765 3 ?
O6 Pb3 Pb2 37.6(8) 6_575 3 ?
O6 Pb3 Pb2 119.6(8) . 3 ?
O4 Pb3 Pb2 49.4(3) 6_575 3 ?
O4 Pb3 Pb2 102.0(3) . 3 ?
O3 Pb3 Pb2 47.62(4) 3 3_545 ?
O5 Pb3 Pb2 112.9(8) 1_565 3_545 ?
O5 Pb3 Pb2 71.6(8) 5_765 3_545 ?
O6 Pb3 Pb2 119.6(8) 6_575 3_545 ?
O6 Pb3 Pb2 37.6(8) . 3_545 ?
O4 Pb3 Pb2 102.0(3) 6_575 3_545 ?
O4 Pb3 Pb2 49.4(3) . 3_545 ?
Pb2 Pb3 Pb2 94.85(4) 3 3_545 ?
O3 Pb3 Ba1 43.0(4) 3 . ?
O5 Pb3 Ba1 125.6(5) 1_565 . ?
O5 Pb3 Ba1 125.6(5) 5_765 . ?
O6 Pb3 Ba1 95.4(8) 6_575 . ?
O6 Pb3 Ba1 95.4(8) . . ?
O4 Pb3 Ba1 44.3(3) 6_575 . ?
O4 Pb3 Ba1 44.3(3) . . ?
Pb2 Pb3 Ba1 57.78(3) 3 . ?
Pb2 Pb3 Ba1 57.78(3) 3_545 . ?
O1 Ba1 O1 63.7(5) . 6_575 ?
O1 Ba1 O3 136.1(4) . 3 ?
O1 Ba1 O3 136.1(4) 6_575 3 ?
O1 Ba1 O4 73.3(4) . . ?
O1 Ba1 O4 105.7(4) 6_575 . ?
O3 Ba1 O4 63.7(4) 3 . ?
O1 Ba1 O4 105.7(4) . 6_575 ?
O1 Ba1 O4 73.3(4) 6_575 6_575 ?
O3 Ba1 O4 63.7(4) 3 6_575 ?
O4 Ba1 O4 63.8(5) . 6_575 ?
O1 Ba1 O1 143.4(5) . 3 ?
O1 Ba1 O1 110.8(2) 6_575 3 ?
O3 Ba1 O1 74.8(4) 3 3 ?
O4 Ba1 O1 137.5(3) . 3 ?
O4 Ba1 O1 106.7(4) 6_575 3 ?
O1 Ba1 O1 110.8(2) . 8_565 ?
O1 Ba1 O1 143.4(5) 6_575 8_565 ?
O3 Ba1 O1 74.8(4) 3 8_565 ?
O4 Ba1 O1 106.7(4) . 8_565 ?
O4 Ba1 O1 137.5(3) 6_575 8_565 ?
O1 Ba1 O1 50.3(5) 3 8_565 ?
O1 Ba1 O2 110.7(4) . 3 ?
O1 Ba1 O2 49.8(4) 6_575 3 ?
O3 Ba1 O2 106.9(3) 3 3 ?
O4 Ba1 O2 136.9(5) . 3 ?
O4 Ba1 O2 74.4(4) 6_575 3 ?
O1 Ba1 O2 63.4(4) 3 3 ?
O1 Ba1 O2 110.9(4) 8_565 3 ?
O1 Ba1 O2 49.8(4) . 3_545 ?
O1 Ba1 O2 110.7(4) 6_575 3_545 ?
O3 Ba1 O2 106.9(3) 3 3_545 ?
O4 Ba1 O2 74.4(4) . 3_545 ?
O4 Ba1 O2 136.9(5) 6_575 3_545 ?
O1 Ba1 O2 110.9(4) 3 3_545 ?
O1 Ba1 O2 63.4(4) 8_565 3_545 ?
O2 Ba1 O2 142.3(7) 3 3_545 ?
O1 Ba1 B2 131.4(5) . 1_655 ?
O1 Ba1 B2 131.4(5) 6_575 1_655 ?
O3 Ba1 B2 71.0(7) 3 1_655 ?
O4 Ba1 B2 122.7(5) . 1_655 ?
O4 Ba1 B2 122.7(5) 6_575 1_655 ?
O1 Ba1 B2 25.2(2) 3 1_655 ?
O1 Ba1 B2 25.2(2) 8_565 1_655 ?
O2 Ba1 B2 87.8(4) 3 1_655 ?
O2 Ba1 B2 87.8(4) 3_545 1_655 ?
O1 Ba1 B2 87.6(5) . 3 ?
O1 Ba1 B2 24.5(5) 6_575 3 ?
O3 Ba1 B2 121.8(5) 3 3 ?
O4 Ba1 B2 120.9(6) . 3 ?
O4 Ba1 B2 69.1(6) 6_575 3 ?
O1 Ba1 B2 88.5(5) 3 3 ?
O1 Ba1 B2 132.2(6) 8_565 3 ?
O2 Ba1 B2 25.6(6) 3 3 ?
O2 Ba1 B2 130.9(5) 3_545 3 ?
B2 Ba1 B2 111.9(6) 1_655 3 ?
O1 Ba1 B2 24.5(5) . 3_545 ?
O1 Ba1 B2 87.6(5) 6_575 3_545 ?
O3 Ba1 B2 121.8(5) 3 3_545 ?
O4 Ba1 B2 69.1(6) . 3_545 ?
O4 Ba1 B2 120.9(6) 6_575 3_545 ?
O1 Ba1 B2 132.2(6) 3 3_545 ?
O1 Ba1 B2 88.5(5) 8_565 3_545 ?
O2 Ba1 B2 130.9(5) 3 3_545 ?
O2 Ba1 B2 25.6(6) 3_545 3_545 ?
B2 Ba1 B2 111.9(6) 1_655 3_545 ?
B2 Ba1 B2 110.7(8) 3 3_545 ?
Ba1 Cl1 Ba1 180.0 . 5_776 ?
O4 B1 O4 122(2) . 6_565 ?
O4 B1 O3 118.8(10) . . ?
O4 B1 O3 118.8(10) 6_565 . ?
O1 B2 O1 124(2) 8_465 3_455 ?
O1 B2 O2 117.6(12) 8_465 . ?
O1 B2 O2 117.6(12) 3_455 . ?
O1 B2 Ba1 62.2(12) 8_465 1_455 ?
O1 B2 Ba1 62.2(12) 3_455 1_455 ?
O2 B2 Ba1 159.8(19) . 1_455 ?
O1 B2 Ba1 158.6(19) 8_465 3_455 ?
O1 B2 Ba1 58.7(8) 3_455 3_455 ?
O2 B2 Ba1 60.1(6) . 3_455 ?
Ba1 B2 Ba1 111.9(6) 1_455 3_455 ?
O1 B2 Ba1 58.7(8) 8_465 3_445 ?
O1 B2 Ba1 158.6(19) 3_455 3_445 ?
O2 B2 Ba1 60.1(6) . 3_445 ?
Ba1 B2 Ba1 111.9(6) 1_455 3_445 ?
Ba1 B2 Ba1 110.7(8) 3_455 3_445 ?
O6 B3 O6 136(3) . 2_755 ?
O6 B3 O6 180.0(13) . 5_765 ?
O6 B3 O6 44(3) 2_755 5_765 ?
O6 B3 O6 44(3) . 6_565 ?
O6 B3 O6 180.0(13) 2_755 6_565 ?
O6 B3 O6 136(3) 5_765 6_565 ?
O6 B3 O5 67.9(16) . 5_765 ?
O6 B3 O5 67.9(16) 2_755 5_765 ?
O6 B3 O5 112.1(16) 5_765 5_765 ?
O6 B3 O5 112.1(16) 6_565 5_765 ?
O6 B3 O5 112.1(16) . . ?
O6 B3 O5 112.1(16) 2_755 . ?
O6 B3 O5 67.9(16) 5_765 . ?
O6 B3 O5 67.9(16) 6_565 . ?
O5 B3 O5 180.000(1) 5_765 . ?
B2 O1 Pb1 135.6(15) 3_545 . ?
B2 O1 Ba1 96.8(12) 3_545 . ?
Pb1 O1 Ba1 98.8(4) . . ?
B2 O1 Ba1 92.6(13) 3_545 3_445 ?
Pb1 O1 Ba1 98.9(4) . 3_445 ?
Ba1 O1 Ba1 143.4(5) . 3_445 ?
B2 O2 Pb1 138.0(17) . . ?
B2 O2 Ba1 94.3(6) . 3_455 ?
Pb1 O2 Ba1 98.9(4) . 3_455 ?
B2 O2 Ba1 94.3(6) . 3_445 ?
Pb1 O2 Ba1 98.9(4) . 3_445 ?
Ba1 O2 Ba1 142.3(7) 3_455 3_445 ?
B1 O3 Pb3 130.0(15) . 3_445 ?
B1 O3 Pb2 91.7(4) . . ?
Pb3 O3 Pb2 92.8(4) 3_445 . ?
B1 O3 Pb2 91.7(4) . 1_545 ?
Pb3 O3 Pb2 92.8(4) 3_445 1_545 ?
Pb2 O3 Pb2 169.4(7) . 1_545 ?
B1 O3 Ba1 127.4(15) . 3_445 ?
Pb3 O3 Ba1 102.7(6) 3_445 3_445 ?
Pb2 O3 Ba1 85.0(4) . 3_445 ?
Pb2 O3 Ba1 85.0(4) 1_545 3_445 ?
B1 O4 Pb3 133.0(14) . . ?
B1 O4 Pb2 96.2(11) . . ?
Pb3 O4 Pb2 93.4(4) . . ?
B1 O4 Ba1 130.2(14) . . ?
Pb3 O4 Ba1 96.5(4) . . ?
Pb2 O4 Ba1 84.1(4) . . ?
B3 O5 O6 47.9(19) . 6_565 ?
B3 O5 O6 47.9(19) . 5_765 ?
O6 O5 O6 96(4) 6_565 5_765 ?
B3 O5 Pb3 118.5(12) . 1_545 ?
O6 O5 Pb3 76.4(12) 6_565 1_545 ?
O6 O5 Pb3 151.1(16) 5_765 1_545 ?
B3 O5 Pb3 118.5(12) . 5_765 ?
O6 O5 Pb3 151.1(16) 6_565 5_765 ?
O6 O5 Pb3 76.4(12) 5_765 5_765 ?
Pb3 O5 Pb3 123(2) 1_545 5_765 ?
O6 O6 B3 67.9(16) 6_565 . ?
O6 O6 O5 132.1(19) 6_565 5_765 ?
B3 O6 O5 64(2) . 5_765 ?
O6 O6 Pb2 77.7(9) 6_565 3_545 ?
B3 O6 Pb2 138(2) . 3_545 ?
O5 O6 Pb2 143(2) 5_765 3_545 ?
O6 O6 Pb3 150.9(7) 6_565 . ?
B3 O6 Pb3 123(2) . . ?
O5 O6 Pb3 65.4(17) 5_765 . ?
Pb2 O6 Pb3 99.4(13) 3_545 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.323
_refine_diff_density_min         -2.379
_refine_diff_density_rms         0.476
####################################################################### 
# 
# 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_ll2014010501_0m
_database_code_depnum_ccdc_archive 'CCDC 1030293'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B5 Ba2 Br O15 Pb6'
_chemical_formula_weight         1891.78

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'
O O 0.0106 0.0060 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   9.306(5)
_cell_length_b                   5.388(3)
_cell_length_c                   17.994(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.513(6)
_cell_angle_gamma                90.00
_cell_volume                     884.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    965
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    63.613
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.09688
_exptl_absorpt_correction_T_max  0.2056
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2226
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         24.99
_reflns_number_total             868
_reflns_number_gt                765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1012P)²+82.5062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00053(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         868
_refine_ls_number_parameters     90
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.061
_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
Pb1 Pb 0.64101(10) 1.0000 0.43473(6) 0.0081(5) Uani 1 2 d S . .
Pb2 Pb 0.55322(14) 1.0000 0.18811(7) 0.0169(5) Uani 1 2 d S . .
Pb3 Pb 0.85471(12) 1.0000 0.07386(8) 0.0212(5) Uani 1 2 d S . .
Ba1 Ba 0.92263(19) 1.0000 0.30220(10) 0.0083(5) Uani 1 2 d S . .
Br1 Br 1.0000 1.0000 0.5000 0.066(2) Uani 1 4 d S . .
B1 B 0.697(3) 0.5000 0.1699(18) 0.006(6) Uani 1 2 d SU . .
B2 B 0.276(3) 1.0000 0.3563(18) 0.009(6) Uani 1 2 d SU . .
B3 B 1.0000 0.5000 0.0000 0.027(13) Uani 1 4 d SU . .
O1 O 0.7024(13) 0.721(2) 0.3528(7) 0.010(3) Uani 1 1 d . . .
O2 O 0.425(2) 1.0000 0.3554(11) 0.010(4) Uani 1 2 d SU . .
O3 O 0.5531(19) 0.5000 0.1728(11) 0.011(4) Uani 1 2 d SU . .
O4 O 0.7779(14) 0.723(2) 0.1764(8) 0.012(3) Uani 1 1 d U . .
O5 O 1.0000 0.214(7) 0.0000 0.026(10) Uani 0.50 2 d SP . .
O6 O 0.980(3) 0.584(5) 0.0615(16) 0.022(7) Uani 0.50 1 d PU . .


_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 O2 2.224(18) . ?
Pb1 O1 2.256(13) . ?
Pb1 O1 2.256(13) 6_575 ?
Pb1 Ba1 3.8912(18) 3_445 ?
Pb1 Ba1 3.8912(18) 3_455 ?
Pb2 O6 2.29(3) 8_465 ?
Pb2 O6 2.29(3) 3_455 ?
Pb2 O4 2.612(13) 6_575 ?
Pb2 O4 2.612(13) . ?
Pb2 O3 2.708(2) . ?
Pb2 O3 2.708(2) 1_565 ?
Pb2 Ba1 3.635(3) . ?
Pb2 Pb3 3.6581(17) 3_445 ?
Pb2 Pb3 3.6581(17) 3_455 ?
Pb2 Ba1 3.734(2) 3_455 ?
Pb2 Ba1 3.734(2) 3_445 ?
Pb3 O3 2.295(17) 3 ?
Pb3 O5 2.37(2) 1_565 ?
Pb3 O5 2.37(2) 5_765 ?
Pb3 O6 2.56(3) 6_575 ?
Pb3 O6 2.56(3) . ?
Pb3 O4 2.583(14) 6_575 ?
Pb3 O4 2.583(14) . ?
Pb3 Pb2 3.6581(17) 3 ?
Pb3 Pb2 3.6581(17) 3_545 ?
Ba1 O4 2.820(13) . ?
Ba1 O4 2.820(13) 6_575 ?
Ba1 O3 2.83(2) 3 ?
Ba1 O1 2.834(13) . ?
Ba1 O1 2.834(13) 6_575 ?
Ba1 O1 2.843(12) 3 ?
Ba1 O1 2.843(12) 8_565 ?
Ba1 O2 2.858(6) 3 ?
Ba1 O2 2.858(6) 3_545 ?
Ba1 B2 3.24(3) 1_655 ?
Ba1 B2 3.254(18) 3_545 ?
Ba1 B2 3.254(18) 3 ?
Br1 Ba1 3.488(2) 5_776 ?
B1 O3 1.35(4) . ?
B1 O4 1.41(2) . ?
B1 O4 1.41(2) 6_565 ?
B2 O1 1.371(19) 8_465 ?
B2 O1 1.371(19) 3_455 ?
B2 O2 1.38(4) . ?
B2 Ba1 3.24(3) 1_455 ?
B2 Ba1 3.254(18) 3_455 ?
B2 Ba1 3.254(18) 3_445 ?
B3 O6 1.24(3) 5_765 ?
B3 O6 1.24(3) 2_755 ?
B3 O6 1.24(3) . ?
B3 O6 1.24(3) 6_565 ?
B3 O5 1.54(4) 5_765 ?
B3 O5 1.54(4) . ?
O1 B2 1.371(19) 3_545 ?
O1 Ba1 2.843(12) 3_445 ?
O2 Ba1 2.858(6) 3_445 ?
O2 Ba1 2.858(6) 3_455 ?
O3 Pb3 2.295(17) 3_445 ?
O3 Pb2 2.708(2) 1_545 ?
O3 Ba1 2.83(2) 3_445 ?
O5 O6 1.59(4) 6_565 ?
O5 O6 1.59(4) 5_765 ?
O5 Pb3 2.375(19) 1_545 ?
O5 Pb3 2.37(2) 5_765 ?
O6 O6 0.90(5) 6_565 ?
O6 O5 1.59(4) 5_765 ?
O6 Pb2 2.29(3) 3_545 ?

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
O2 Pb1 O1 84.0(5) . . ?
O2 Pb1 O1 84.0(5) . 6_575 ?
O1 Pb1 O1 83.5(6) . 6_575 ?
O2 Pb1 Ba1 46.48(15) . 3_445 ?
O1 Pb1 Ba1 46.2(3) . 3_445 ?
O1 Pb1 Ba1 103.3(3) 6_575 3_445 ?
O2 Pb1 Ba1 46.48(15) . 3_455 ?
O1 Pb1 Ba1 103.3(3) . 3_455 ?
O1 Pb1 Ba1 46.2(3) 6_575 3_455 ?
Ba1 Pb1 Ba1 87.64(5) 3_445 3_455 ?
O6 Pb2 O6 22.7(13) 8_465 3_455 ?
O6 Pb2 O4 96.7(8) 8_465 6_575 ?
O6 Pb2 O4 83.7(7) 3_455 6_575 ?
O6 Pb2 O4 83.7(7) 8_465 . ?
O6 Pb2 O4 96.7(8) 3_455 . ?
O4 Pb2 O4 69.7(6) 6_575 . ?
O6 Pb2 O3 73.1(7) 8_465 . ?
O6 Pb2 O3 95.8(7) 3_455 . ?
O4 Pb2 O3 123.0(5) 6_575 . ?
O4 Pb2 O3 53.6(5) . . ?
O6 Pb2 O3 95.8(7) 8_465 1_565 ?
O6 Pb2 O3 73.1(7) 3_455 1_565 ?
O4 Pb2 O3 53.6(5) 6_575 1_565 ?
O4 Pb2 O3 123.0(5) . 1_565 ?
O3 Pb2 O3 168.3(8) . 1_565 ?
O6 Pb2 Ba1 128.5(7) 8_465 . ?
O6 Pb2 Ba1 128.5(7) 3_455 . ?
O4 Pb2 Ba1 50.5(3) 6_575 . ?
O4 Pb2 Ba1 50.5(3) . . ?
O3 Pb2 Ba1 92.2(4) . . ?
O3 Pb2 Ba1 92.2(4) 1_565 . ?
O6 Pb2 Pb3 43.9(7) 8_465 3_445 ?
O6 Pb2 Pb3 64.5(6) 3_455 3_445 ?
O4 Pb2 Pb3 134.3(3) 6_575 3_445 ?
O4 Pb2 Pb3 81.7(3) . 3_445 ?
O3 Pb2 Pb3 38.8(4) . 3_445 ?
O3 Pb2 Pb3 133.3(4) 1_565 3_445 ?
Ba1 Pb2 Pb3 129.19(3) . 3_445 ?
O6 Pb2 Pb3 64.5(6) 8_465 3_455 ?
O6 Pb2 Pb3 43.9(6) 3_455 3_455 ?
O4 Pb2 Pb3 81.7(3) 6_575 3_455 ?
O4 Pb2 Pb3 134.3(3) . 3_455 ?
O3 Pb2 Pb3 133.3(4) . 3_455 ?
O3 Pb2 Pb3 38.8(4) 1_565 3_455 ?
Ba1 Pb2 Pb3 129.19(3) . 3_455 ?
Pb3 Pb2 Pb3 94.87(5) 3_445 3_455 ?
O6 Pb2 Ba1 128.7(7) 8_465 3_455 ?
O6 Pb2 Ba1 109.9(7) 3_455 3_455 ?
O4 Pb2 Ba1 89.2(3) 6_575 3_455 ?
O4 Pb2 Ba1 144.1(3) . 3_455 ?
O3 Pb2 Ba1 141.3(4) . 3_455 ?
O3 Pb2 Ba1 49.0(4) 1_565 3_455 ?
Ba1 Pb2 Ba1 93.69(5) . 3_455 ?
Pb3 Pb2 Ba1 131.07(5) 3_445 3_455 ?
Pb3 Pb2 Ba1 66.07(5) 3_455 3_455 ?
O6 Pb2 Ba1 109.9(7) 8_465 3_445 ?
O6 Pb2 Ba1 128.7(7) 3_455 3_445 ?
O4 Pb2 Ba1 144.1(3) 6_575 3_445 ?
O4 Pb2 Ba1 89.2(3) . 3_445 ?
O3 Pb2 Ba1 49.0(4) . 3_445 ?
O3 Pb2 Ba1 141.3(4) 1_565 3_445 ?
Ba1 Pb2 Ba1 93.69(5) . 3_445 ?
Pb3 Pb2 Ba1 66.07(5) 3_445 3_445 ?
Pb3 Pb2 Ba1 131.07(5) 3_455 3_445 ?
Ba1 Pb2 Ba1 92.35(7) 3_455 3_445 ?
O3 Pb3 O5 88.5(4) 3 1_565 ?
O3 Pb3 O5 88.5(4) 3 5_765 ?
O5 Pb3 O5 58.0(17) 1_565 5_765 ?
O3 Pb3 O6 76.0(6) 3 6_575 ?
O5 Pb3 O6 37.4(10) 1_565 6_575 ?
O5 Pb3 O6 93.2(11) 5_765 6_575 ?
O3 Pb3 O6 76.0(6) 3 . ?
O5 Pb3 O6 93.2(11) 1_565 . ?
O5 Pb3 O6 37.4(10) 5_765 . ?
O6 Pb3 O6 122.5(13) 6_575 . ?
O3 Pb3 O4 74.9(5) 3 6_575 ?
O5 Pb3 O4 112.9(9) 1_565 6_575 ?
O5 Pb3 O4 161.8(5) 5_765 6_575 ?
O6 Pb3 O4 75.6(7) 6_575 6_575 ?
O6 Pb3 O4 139.9(7) . 6_575 ?
O3 Pb3 O4 74.9(5) 3 . ?
O5 Pb3 O4 161.8(5) 1_565 . ?
O5 Pb3 O4 112.9(9) 5_765 . ?
O6 Pb3 O4 139.9(7) 6_575 . ?
O6 Pb3 O4 75.6(7) . . ?
O4 Pb3 O4 70.6(6) 6_575 . ?
O3 Pb3 Pb2 47.63(5) 3 3 ?
O5 Pb3 Pb2 71.2(6) 1_565 3 ?
O5 Pb3 Pb2 113.1(6) 5_765 3 ?
O6 Pb3 Pb2 38.3(6) 6_575 3 ?
O6 Pb3 Pb2 120.5(6) . 3 ?
O4 Pb3 Pb2 49.7(3) 6_575 3 ?
O4 Pb3 Pb2 101.8(3) . 3 ?
O3 Pb3 Pb2 47.63(5) 3 3_545 ?
O5 Pb3 Pb2 113.1(6) 1_565 3_545 ?
O5 Pb3 Pb2 71.2(6) 5_765 3_545 ?
O6 Pb3 Pb2 120.5(6) 6_575 3_545 ?
O6 Pb3 Pb2 38.3(6) . 3_545 ?
O4 Pb3 Pb2 101.8(3) 6_575 3_545 ?
O4 Pb3 Pb2 49.7(3) . 3_545 ?
Pb2 Pb3 Pb2 94.87(5) 3 3_545 ?
O4 Ba1 O4 64.0(5) . 6_575 ?
O4 Ba1 O3 63.6(4) . 3 ?
O4 Ba1 O3 63.6(4) 6_575 3 ?
O4 Ba1 O1 73.6(4) . . ?
O4 Ba1 O1 106.2(4) 6_575 . ?
O3 Ba1 O1 136.1(4) 3 . ?
O4 Ba1 O1 106.2(4) . 6_575 ?
O4 Ba1 O1 73.6(4) 6_575 6_575 ?
O3 Ba1 O1 136.1(3) 3 6_575 ?
O1 Ba1 O1 64.0(5) . 6_575 ?
O4 Ba1 O1 137.7(4) . 3 ?
O4 Ba1 O1 107.2(4) 6_575 3 ?
O3 Ba1 O1 75.4(4) 3 3 ?
O1 Ba1 O1 142.6(5) . 3 ?
O1 Ba1 O1 110.5(2) 6_575 3 ?
O4 Ba1 O1 107.2(4) . 8_565 ?
O4 Ba1 O1 137.7(4) 6_575 8_565 ?
O3 Ba1 O1 75.4(4) 3 8_565 ?
O1 Ba1 O1 110.5(2) . 8_565 ?
O1 Ba1 O1 142.6(5) 6_575 8_565 ?
O1 Ba1 O1 49.6(5) 3 8_565 ?
O4 Ba1 O2 137.6(4) . 3 ?
O4 Ba1 O2 74.9(4) 6_575 3 ?
O3 Ba1 O2 107.5(4) 3 3 ?
O1 Ba1 O2 110.4(5) . 3 ?
O1 Ba1 O2 49.4(4) 6_575 3 ?
O1 Ba1 O2 63.5(4) 3 3 ?
O1 Ba1 O2 110.1(4) 8_565 3 ?
O4 Ba1 O2 74.9(4) . 3_545 ?
O4 Ba1 O2 137.6(4) 6_575 3_545 ?
O3 Ba1 O2 107.5(4) 3 3_545 ?
O1 Ba1 O2 49.4(4) . 3_545 ?
O1 Ba1 O2 110.4(5) 6_575 3_545 ?
O1 Ba1 O2 110.1(4) 3 3_545 ?
O1 Ba1 O2 63.5(4) 8_565 3_545 ?
O2 Ba1 O2 141.0(7) 3 3_545 ?
O4 Ba1 B2 122.3(5) . 1_655 ?
O4 Ba1 B2 122.3(5) 6_575 1_655 ?
O3 Ba1 B2 70.8(7) 3 1_655 ?
O1 Ba1 B2 131.3(5) . 1_655 ?
O1 Ba1 B2 131.3(5) 6_575 1_655 ?
O1 Ba1 B2 25.0(2) 3 1_655 ?
O1 Ba1 B2 25.0(3) 8_565 1_655 ?
O2 Ba1 B2 87.8(4) 3 1_655 ?
O2 Ba1 B2 87.8(4) 3_545 1_655 ?
O4 Ba1 B2 68.9(6) . 3_545 ?
O4 Ba1 B2 121.1(6) 6_575 3_545 ?
O3 Ba1 B2 121.3(5) 3 3_545 ?
O1 Ba1 B2 24.8(5) . 3_545 ?
O1 Ba1 B2 88.3(5) 6_575 3_545 ?
O1 Ba1 B2 131.5(6) 3 3_545 ?
O1 Ba1 B2 88.2(6) 8_565 3_545 ?
O2 Ba1 B2 130.9(6) 3 3_545 ?
O2 Ba1 B2 25.1(6) 3_545 3_545 ?
B2 Ba1 B2 111.8(6) 1_655 3_545 ?
O4 Ba1 B2 121.1(6) . 3 ?
O4 Ba1 B2 68.9(6) 6_575 3 ?
O3 Ba1 B2 121.3(5) 3 3 ?
O1 Ba1 B2 88.3(5) . 3 ?
O1 Ba1 B2 24.8(5) 6_575 3 ?
O1 Ba1 B2 88.2(6) 3 3 ?
O1 Ba1 B2 131.5(6) 8_565 3 ?
O2 Ba1 B2 25.1(6) 3 3 ?
O2 Ba1 B2 130.9(6) 3_545 3 ?
B2 Ba1 B2 111.8(6) 1_655 3 ?
B2 Ba1 B2 111.8(10) 3_545 3 ?
Ba1 Br1 Ba1 180.0 5_776 . ?
O3 B1 O4 121.1(12) . . ?
O3 B1 O4 121.1(12) . 6_565 ?
O4 B1 O4 117(2) . 6_565 ?
O1 B2 O1 121(2) 8_465 3_455 ?
O1 B2 O2 119.5(12) 8_465 . ?
O1 B2 O2 119.5(12) 3_455 . ?
O1 B2 Ba1 61.1(12) 8_465 1_455 ?
O1 B2 Ba1 61.1(12) 3_455 1_455 ?
O2 B2 Ba1 162(2) . 1_455 ?
O1 B2 Ba1 160(2) 8_465 3_455 ?
O1 B2 Ba1 60.2(9) 3_455 3_455 ?
O2 B2 Ba1 61.2(7) . 3_455 ?
Ba1 B2 Ba1 111.8(6) 1_455 3_455 ?
O1 B2 Ba1 60.2(9) 8_465 3_445 ?
O1 B2 Ba1 160(2) 3_455 3_445 ?
O2 B2 Ba1 61.2(7) . 3_445 ?
Ba1 B2 Ba1 111.8(6) 1_455 3_445 ?
Ba1 B2 Ba1 111.8(10) 3_455 3_445 ?
O6 B3 O6 43(2) 5_765 2_755 ?
O6 B3 O6 180(3) 5_765 . ?
O6 B3 O6 137(2) 2_755 . ?
O6 B3 O6 137(2) 5_765 6_565 ?
O6 B3 O6 180(3) 2_755 6_565 ?
O6 B3 O6 43(2) . 6_565 ?
O6 B3 O5 111.3(12) 5_765 5_765 ?
O6 B3 O5 68.7(12) 2_755 5_765 ?
O6 B3 O5 68.7(12) . 5_765 ?
O6 B3 O5 111.3(12) 6_565 5_765 ?
O6 B3 O5 68.7(12) 5_765 . ?
O6 B3 O5 111.3(12) 2_755 . ?
O6 B3 O5 111.3(12) . . ?
O6 B3 O5 68.7(12) 6_565 . ?
O5 B3 O5 180.000(1) 5_765 . ?
B2 O1 Pb1 137.7(16) 3_545 . ?
B2 O1 Ba1 95.0(13) 3_545 . ?
Pb1 O1 Ba1 98.7(4) . . ?
B2 O1 Ba1 94.0(13) 3_545 3_445 ?
Pb1 O1 Ba1 98.8(4) . 3_445 ?
Ba1 O1 Ba1 142.6(5) . 3_445 ?
B2 O2 Pb1 140.4(18) . . ?
B2 O2 Ba1 93.7(6) . 3_445 ?
Pb1 O2 Ba1 99.2(4) . 3_445 ?
B2 O2 Ba1 93.7(6) . 3_455 ?
Pb1 O2 Ba1 99.2(4) . 3_455 ?
Ba1 O2 Ba1 141.0(7) 3_445 3_455 ?
B1 O3 Pb3 128.3(18) . 3_445 ?
B1 O3 Pb2 91.3(4) . . ?
Pb3 O3 Pb2 93.6(4) 3_445 . ?
B1 O3 Pb2 91.3(4) . 1_545 ?
Pb3 O3 Pb2 93.6(4) 3_445 1_545 ?
Pb2 O3 Pb2 168.3(8) . 1_545 ?
B1 O3 Ba1 128.5(17) . 3_445 ?
Pb3 O3 Ba1 103.1(7) 3_445 3_445 ?
Pb2 O3 Ba1 84.7(4) . 3_445 ?
Pb2 O3 Ba1 84.7(4) 1_545 3_445 ?
B1 O4 Pb3 130.7(15) . . ?
B1 O4 Pb2 93.9(12) . . ?
Pb3 O4 Pb2 93.9(4) . . ?
B1 O4 Ba1 132.8(15) . . ?
Pb3 O4 Ba1 96.4(4) . . ?
Pb2 O4 Ba1 83.9(4) . . ?
B3 O5 O6 46.7(14) . 6_565 ?
B3 O5 O6 46.7(14) . 5_765 ?
O6 O5 O6 93(3) 6_565 5_765 ?
B3 O5 Pb3 119.0(8) . 1_545 ?
O6 O5 Pb3 77.6(10) 6_565 1_545 ?
O6 O5 Pb3 151.7(13) 5_765 1_545 ?
B3 O5 Pb3 119.0(8) . 5_765 ?
O6 O5 Pb3 151.7(13) 6_565 5_765 ?
O6 O5 Pb3 77.6(10) 5_765 5_765 ?
Pb3 O5 Pb3 122.0(17) 1_545 5_765 ?
O6 O6 B3 68.7(12) 6_565 . ?
O6 O6 O5 133.3(14) 6_565 5_765 ?
B3 O6 O5 64.6(17) . 5_765 ?
O6 O6 Pb2 78.6(6) 6_565 3_545 ?
B3 O6 Pb2 138.3(17) . 3_545 ?
O5 O6 Pb2 140.8(17) 5_765 3_545 ?
O6 O6 Pb3 151.3(6) 6_565 . ?
B3 O6 Pb3 123.2(17) . . ?
O5 O6 Pb3 65.0(12) 5_765 . ?
Pb2 O6 Pb3 97.8(10) 3_545 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.459
_refine_diff_density_min         -6.926
_refine_diff_density_rms         0.901
