# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1839583'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B6 O18 Pb5 Zn4'
_chemical_formula_weight         1650.29

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'
Zn Zn 0.2839 1.4301 '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   'P2(1)/c  '

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

_cell_length_a                   4.7995(11)
_cell_length_b                   15.379(3)
_cell_length_c                   11.922(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.445(3)
_cell_angle_gamma                90.00
_cell_volume                     879.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    933
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    53.134
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3459
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      151(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            5287
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1989
_reflns_number_gt                1375
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0827P)²+5.6739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1989
_refine_ls_number_parameters     152
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.101
_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 0.0564(2) 0.73185(6) 0.59869(8) 0.0225(3) Uani 1 1 d . . .
Pb2 Pb 0.0000 1.0000 0.5000 0.0402(5) Uani 1 2 d S . .
Pb3 Pb 0.9667(2) 0.53888(6) 0.35115(9) 0.0217(3) Uani 1 1 d . . .
Zn1 Zn 0.5053(5) 0.92349(17) 0.3041(2) 0.0155(6) Uani 1 1 d . . .
Zn2 Zn 0.5291(5) 0.71757(17) 0.3690(3) 0.0183(6) Uani 1 1 d . . .
B1 B 1.037(5) 0.8251(16) 0.360(2) 0.011(5) Uani 1 1 d U . .
B2 B 0.531(5) 0.5909(15) 0.560(2) 0.011(5) Uani 1 1 d . . .
B3 B 0.465(6) 0.6135(18) 0.153(2) 0.018(6) Uani 1 1 d U . .
O1 O 0.412(3) 0.9460(11) 0.1463(15) 0.022(4) Uani 1 1 d . . .
O2 O 0.241(6) 0.8667(16) 0.590(2) 0.068(8) Uani 1 1 d . . .
O3 O 0.900(4) 0.9020(11) 0.3274(16) 0.026(4) Uani 1 1 d . . .
O4 O 0.577(7) 0.651(2) 0.243(3) 0.108(13) Uani 1 1 d . . .
O5 O 0.305(3) 0.8196(10) 0.3359(15) 0.020(4) Uani 1 1 d . . .
O6 O 0.409(4) 1.0329(11) 0.3768(17) 0.029(5) Uani 1 1 d . . .
O7 O 0.903(3) 0.7583(10) 0.4139(12) 0.011(3) Uani 1 1 d U . .
O8 O 0.391(4) 0.6572(12) 0.4992(19) 0.037(5) Uani 1 1 d U . .
O9 O 0.791(3) 0.5683(10) 0.5270(13) 0.015(3) 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
Pb1 O2 2.26(2) . ?
Pb1 O7 2.328(14) 1_455 ?
Pb1 O8 2.34(2) . ?
Pb2 O6 2.552(19) 3_576 ?
Pb2 O6 2.552(19) . ?
Pb2 O2 2.56(3) . ?
Pb2 O2 2.56(3) 3_576 ?
Pb2 O3 2.580(18) 1_455 ?
Pb2 O3 2.580(18) 3_676 ?
Pb3 O1 2.313(16) 2_645 ?
Pb3 O9 2.337(16) . ?
Pb3 O9 2.457(15) 3_766 ?
Pb3 Zn1 3.369(3) 2_645 ?
Zn1 O5 1.910(16) . ?
Zn1 O3 1.929(18) . ?
Zn1 O1 1.946(19) . ?
Zn1 O6 1.957(17) . ?
Zn1 Pb3 3.369(3) 2_655 ?
Zn2 O4 1.84(3) . ?
Zn2 O5 1.932(16) . ?
Zn2 O8 1.95(2) . ?
Zn2 O7 1.953(14) . ?
B1 O5 1.34(3) 1_655 ?
B1 O7 1.38(3) . ?
B1 O3 1.40(3) . ?
B2 O1 1.33(3) 4_576 ?
B2 O9 1.36(3) . ?
B2 O8 1.40(3) . ?
B3 O4 1.31(4) . ?
B3 O2 1.32(3) 4_575 ?
B3 O6 1.43(3) 2_645 ?
O1 B2 1.33(3) 4_575 ?
O1 Pb3 2.313(16) 2_655 ?
O2 B3 1.32(3) 4_576 ?
O3 Pb2 2.580(18) 1_655 ?
O5 B1 1.34(3) 1_455 ?
O6 B3 1.43(3) 2_655 ?
O7 Pb1 2.328(14) 1_655 ?
O9 Pb3 2.457(15) 3_766 ?

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 O7 84.6(8) . 1_455 ?
O2 Pb1 O8 98.6(9) . . ?
O7 Pb1 O8 78.6(6) 1_455 . ?
O6 Pb2 O6 179.999(4) 3_576 . ?
O6 Pb2 O2 86.8(7) 3_576 . ?
O6 Pb2 O2 93.2(7) . . ?
O6 Pb2 O2 93.2(7) 3_576 3_576 ?
O6 Pb2 O2 86.8(7) . 3_576 ?
O2 Pb2 O2 180.000(10) . 3_576 ?
O6 Pb2 O3 102.8(6) 3_576 1_455 ?
O6 Pb2 O3 77.2(6) . 1_455 ?
O2 Pb2 O3 86.1(7) . 1_455 ?
O2 Pb2 O3 93.9(7) 3_576 1_455 ?
O6 Pb2 O3 77.2(6) 3_576 3_676 ?
O6 Pb2 O3 102.8(6) . 3_676 ?
O2 Pb2 O3 93.9(7) . 3_676 ?
O2 Pb2 O3 86.1(7) 3_576 3_676 ?
O3 Pb2 O3 179.999(7) 1_455 3_676 ?
O1 Pb3 O9 78.1(6) 2_645 . ?
O1 Pb3 O9 86.0(6) 2_645 3_766 ?
O9 Pb3 O9 77.2(6) . 3_766 ?
O1 Pb3 Zn1 34.1(5) 2_645 2_645 ?
O9 Pb3 Zn1 109.5(4) . 2_645 ?
O9 Pb3 Zn1 105.2(4) 3_766 2_645 ?
O5 Zn1 O3 109.0(7) . . ?
O5 Zn1 O1 104.2(7) . . ?
O3 Zn1 O1 110.7(8) . . ?
O5 Zn1 O6 120.1(8) . . ?
O3 Zn1 O6 109.4(7) . . ?
O1 Zn1 O6 103.1(8) . . ?
O5 Zn1 Pb3 102.6(5) . 2_655 ?
O3 Zn1 Pb3 143.3(6) . 2_655 ?
O1 Zn1 Pb3 41.7(5) . 2_655 ?
O6 Zn1 Pb3 68.0(6) . 2_655 ?
O4 Zn2 O5 112.0(13) . . ?
O4 Zn2 O8 116.2(14) . . ?
O5 Zn2 O8 110.1(8) . . ?
O4 Zn2 O7 104.8(11) . . ?
O5 Zn2 O7 107.0(6) . . ?
O8 Zn2 O7 106.0(7) . . ?
O5 B1 O7 122(2) 1_655 . ?
O5 B1 O3 116(2) 1_655 . ?
O7 B1 O3 122(2) . . ?
O1 B2 O9 123(2) 4_576 . ?
O1 B2 O8 120(2) 4_576 . ?
O9 B2 O8 118(2) . . ?
O4 B3 O2 131(3) . 4_575 ?
O4 B3 O6 115(3) . 2_645 ?
O2 B3 O6 113(2) 4_575 2_645 ?
B2 O1 Zn1 125.9(15) 4_575 . ?
B2 O1 Pb3 129.7(16) 4_575 2_655 ?
Zn1 O1 Pb3 104.2(7) . 2_655 ?
B3 O2 Pb1 120(2) 4_576 . ?
B3 O2 Pb2 113.3(17) 4_576 . ?
Pb1 O2 Pb2 125.6(11) . . ?
B1 O3 Zn1 129.1(14) . . ?
B1 O3 Pb2 101.6(14) . 1_655 ?
Zn1 O3 Pb2 99.4(7) . 1_655 ?
B3 O4 Zn2 148(3) . . ?
B1 O5 Zn1 119.2(15) 1_455 . ?
B1 O5 Zn2 122.7(15) 1_455 . ?
Zn1 O5 Zn2 116.1(8) . . ?
B3 O6 Zn1 121.5(16) 2_655 . ?
B3 O6 Pb2 131.3(15) 2_655 . ?
Zn1 O6 Pb2 106.6(7) . . ?
B1 O7 Zn2 123.4(13) . . ?
B1 O7 Pb1 115.7(13) . 1_655 ?
Zn2 O7 Pb1 117.0(7) . 1_655 ?
B2 O8 Zn2 125.5(16) . . ?
B2 O8 Pb1 115.0(16) . . ?
Zn2 O8 Pb1 115.8(8) . . ?
B2 O9 Pb3 132.3(15) . . ?
B2 O9 Pb3 114.7(14) . 3_766 ?
Pb3 O9 Pb3 102.8(6) . 3_766 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         4.113
_refine_diff_density_min         -6.074
_refine_diff_density_rms         0.694
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1839584'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B6 O18 Pb5 Zn4'
_chemical_formula_weight         1650.29

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.920(3)
_cell_length_b                   8.078(5)
_cell_length_c                   11.443(7)
_cell_angle_alpha                94.183(8)
_cell_angle_beta                 90.052(8)
_cell_angle_gamma                90.320(7)
_cell_volume                     453.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1039
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    51.495
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3023
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            2797
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         27.64
_reflns_number_total             2022
_reflns_number_gt                1693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0892P)²+32.2767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2022
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 -0.48788(14) 0.72817(8) 0.50291(7) 0.0138(2) Uani 1 1 d . . .
Pb2 Pb 0.5273(2) 0.48761(17) 0.16686(12) 0.0484(4) Uani 1 1 d . . .
Pb3A Pb 0.5487(4) 0.0849(2) 0.00407(18) 0.0223(5) Uani 0.424(2) 1 d P . 1
Pb3B Pb 0.5000 0.0000 0.0000 0.0223(5) Uani 0.152(4) 2 d SP . 2
Zn1 Zn 0.0247(4) 0.8041(3) 0.2698(2) 0.0122(5) Uani 1 1 d . . .
Zn2 Zn 0.0071(4) 0.1851(3) 0.2271(2) 0.0154(5) Uani 1 1 d . . .
B1 B -0.481(4) 0.999(3) 0.268(2) 0.015(4) Uani 1 1 d . . .
B2 B 1.036(5) 0.308(3) -0.018(2) 0.021(5) Uani 1 1 d . . .
B3 B 0.026(4) 0.504(3) 0.3796(18) 0.010(4) Uani 1 1 d . . .
O1 O -0.123(3) 0.6512(16) 0.3760(12) 0.012(3) Uani 1 1 d . . .
O2 O 0.297(3) 0.5102(15) 0.4088(13) 0.015(3) Uani 1 1 d . . .
O3 O -0.103(3) 0.3551(18) 0.3416(14) 0.022(3) Uiso 1 1 d . . .
O4 O -0.212(3) 0.9910(17) 0.2533(17) 0.026(4) Uani 1 1 d . . .
O5 O 0.893(3) 0.258(2) 0.0772(15) 0.032(4) Uani 1 1 d . . .
O6 O -0.611(3) 1.127(2) 0.2222(18) 0.033(4) Uani 1 1 d . . .
O7 O -0.614(3) 0.8701(19) 0.3170(16) 0.024(3) Uani 1 1 d . . .
O8 O 0.697(3) 0.664(2) 0.0092(17) 0.036(4) Uani 1 1 d . . .
O9 O 0.087(4) 0.674(3) 0.1201(16) 0.048(6) 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
Pb1 O2 2.254(13) 1_455 ?
Pb1 O1 2.368(12) . ?
Pb1 O2 2.432(13) 2_566 ?
Pb1 O7 2.567(16) . ?
Pb1 Pb1 3.683(3) 2_466 ?
Pb2 O8 2.521(19) . ?
Pb2 O8 2.530(18) 2_665 ?
Pb2 O9 2.723(16) . ?
Pb2 O5 2.736(18) . ?
Pb2 Pb3A 3.631(3) . ?
Pb3A Pb3A 1.447(4) 2_655 ?
Pb3A O5 2.308(17) . ?
Pb3A O8 2.38(2) 2_665 ?
Pb3A O6 2.62(2) 1_645 ?
Pb3B O6 2.73(2) 1_645 ?
Pb3B O6 2.73(2) 2_565 ?
Zn1 O7 1.918(15) 1_655 ?
Zn1 O4 1.930(14) . ?
Zn1 O1 1.934(13) . ?
Zn1 O9 1.968(19) . ?
Zn1 Zn2 3.153(3) 1_565 ?
Zn2 O3 1.908(16) . ?
Zn2 O5 1.938(18) 1_455 ?
Zn2 O4 1.939(14) 1_545 ?
Zn2 O6 1.940(15) 1_645 ?
Zn2 Zn1 3.153(3) 1_545 ?
B1 O4 1.34(2) . ?
B1 O6 1.36(3) . ?
B1 O7 1.38(3) . ?
B2 O9 1.33(3) 2_665 ?
B2 O8 1.34(3) 2_765 ?
B2 O5 1.38(3) . ?
B3 O2 1.37(2) . ?
B3 O3 1.39(2) . ?
B3 O1 1.41(2) . ?
O2 Pb1 2.254(13) 1_655 ?
O2 Pb1 2.432(13) 2_566 ?
O4 Zn2 1.939(14) 1_565 ?
O5 Zn2 1.938(18) 1_655 ?
O6 Zn2 1.940(15) 1_465 ?
O6 Pb3A 2.62(2) 1_465 ?
O6 Pb3B 2.73(2) 1_465 ?
O7 Zn1 1.918(14) 1_455 ?
O8 B2 1.34(3) 2_765 ?
O8 Pb3A 2.38(2) 2_665 ?
O8 Pb2 2.530(18) 2_665 ?
O9 B2 1.33(3) 2_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
O2 Pb1 O1 84.2(5) 1_455 . ?
O2 Pb1 O2 76.5(6) 1_455 2_566 ?
O1 Pb1 O2 77.1(5) . 2_566 ?
O2 Pb1 O7 82.6(5) 1_455 . ?
O1 Pb1 O7 77.9(5) . . ?
O2 Pb1 O7 148.7(5) 2_566 . ?
O2 Pb1 Pb1 39.9(3) 1_455 2_466 ?
O1 Pb1 Pb1 78.0(3) . 2_466 ?
O2 Pb1 Pb1 36.5(3) 2_566 2_466 ?
O7 Pb1 Pb1 119.0(4) . 2_466 ?
O8 Pb2 O8 80.8(6) . 2_665 ?
O8 Pb2 O9 76.7(6) . . ?
O8 Pb2 O9 75.0(6) 2_665 . ?
O8 Pb2 O5 85.3(6) . . ?
O8 Pb2 O5 73.2(6) 2_665 . ?
O9 Pb2 O5 145.6(5) . . ?
O8 Pb2 Pb3A 98.9(5) . . ?
O8 Pb2 Pb3A 40.7(5) 2_665 . ?
O9 Pb2 Pb3A 114.5(5) . . ?
O5 Pb2 Pb3A 39.4(4) . . ?
Pb3A Pb3A O5 143.9(5) 2_655 . ?
Pb3A Pb3A O8 129.5(4) 2_655 2_665 ?
O5 Pb3A O8 84.3(6) . 2_665 ?
Pb3A Pb3A O6 91.2(4) 2_655 1_645 ?
O5 Pb3A O6 80.8(6) . 1_645 ?
O8 Pb3A O6 81.6(6) 2_665 1_645 ?
Pb3A Pb3A Pb2 146.23(19) 2_655 . ?
O5 Pb3A Pb2 48.9(5) . . ?
O8 Pb3A Pb2 43.9(4) 2_665 . ?
O6 Pb3A Pb2 56.6(4) 1_645 . ?
O6 Pb3B O6 180.000(1) 1_645 2_565 ?
O7 Zn1 O4 112.7(6) 1_655 . ?
O7 Zn1 O1 110.2(6) 1_655 . ?
O4 Zn1 O1 112.1(6) . . ?
O7 Zn1 O9 102.6(8) 1_655 . ?
O4 Zn1 O9 112.4(8) . . ?
O1 Zn1 O9 106.4(9) . . ?
O7 Zn1 Zn2 79.6(4) 1_655 1_565 ?
O4 Zn1 Zn2 35.5(4) . 1_565 ?
O1 Zn1 Zn2 139.5(4) . 1_565 ?
O9 Zn1 Zn2 109.5(7) . 1_565 ?
O3 Zn2 O5 105.9(7) . 1_455 ?
O3 Zn2 O4 106.5(7) . 1_545 ?
O5 Zn2 O4 106.2(7) 1_455 1_545 ?
O3 Zn2 O6 117.3(8) . 1_645 ?
O5 Zn2 O6 110.2(8) 1_455 1_645 ?
O4 Zn2 O6 110.0(6) 1_545 1_645 ?
O3 Zn2 Zn1 124.4(5) . 1_545 ?
O5 Zn2 Zn1 120.7(6) 1_455 1_545 ?
O4 Zn2 Zn1 35.3(4) 1_545 1_545 ?
O6 Zn2 Zn1 74.7(5) 1_645 1_545 ?
O4 B1 O6 116.8(19) . . ?
O4 B1 O7 119.1(18) . . ?
O6 B1 O7 123.7(17) . . ?
O9 B2 O8 119(2) 2_665 2_765 ?
O9 B2 O5 121(2) 2_665 . ?
O8 B2 O5 120(2) 2_765 . ?
O2 B3 O3 121.9(17) . . ?
O2 B3 O1 120.0(16) . . ?
O3 B3 O1 117.8(16) . . ?
B3 O1 Zn1 113.8(11) . . ?
B3 O1 Pb1 124.6(11) . . ?
Zn1 O1 Pb1 121.1(6) . . ?
B3 O2 Pb1 125.6(11) . 1_655 ?
B3 O2 Pb1 117.5(11) . 2_566 ?
Pb1 O2 Pb1 103.5(6) 1_655 2_566 ?
B3 O3 Zn2 130.1(13) . . ?
B1 O4 Zn1 128.2(13) . . ?
B1 O4 Zn2 122.3(13) . 1_565 ?
Zn1 O4 Zn2 109.2(6) . 1_565 ?
B2 O5 Zn2 132.5(15) . 1_655 ?
B2 O5 Pb3A 106.9(14) . . ?
Zn2 O5 Pb3A 108.5(8) 1_655 . ?
B2 O5 Pb2 113.7(15) . . ?
Zn2 O5 Pb2 95.9(7) 1_655 . ?
Pb3A O5 Pb2 91.7(5) . . ?
B1 O6 Zn2 129.6(14) . 1_465 ?
B1 O6 Pb3A 100.0(14) . 1_465 ?
Zn2 O6 Pb3A 109.6(8) 1_465 1_465 ?
B1 O6 Pb3B 90.9(14) . 1_465 ?
Zn2 O6 Pb3B 107.3(8) 1_465 1_465 ?
Pb3A O6 Pb3B 15.37(13) 1_465 1_465 ?
B1 O7 Zn1 121.4(14) . 1_455 ?
B1 O7 Pb1 128.3(13) . . ?
Zn1 O7 Pb1 109.1(6) 1_455 . ?
B2 O8 Pb3A 111.9(16) 2_765 2_665 ?
B2 O8 Pb2 111.7(16) 2_765 . ?
Pb3A O8 Pb2 114.0(7) 2_665 . ?
B2 O8 Pb2 123.5(15) 2_765 2_665 ?
Pb3A O8 Pb2 95.4(7) 2_665 2_665 ?
Pb2 O8 Pb2 99.2(6) . 2_665 ?
B2 O9 Zn1 127.6(15) 2_665 . ?
B2 O9 Pb2 129.0(14) 2_665 . ?
Zn1 O9 Pb2 102.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Pb2 Pb3A Pb3A -160.1(5) . . . 2_655 ?
O8 Pb2 Pb3A Pb3A -95.6(7) 2_665 . . 2_655 ?
O9 Pb2 Pb3A Pb3A -80.6(6) . . . 2_655 ?
O5 Pb2 Pb3A Pb3A 128.7(7) . . . 2_655 ?
O8 Pb2 Pb3A O5 71.3(7) . . . . ?
O8 Pb2 Pb3A O5 135.8(9) 2_665 . . . ?
O9 Pb2 Pb3A O5 150.7(8) . . . . ?
O8 Pb2 Pb3A O8 -64.5(8) . . . 2_665 ?
O9 Pb2 Pb3A O8 15.0(8) . . . 2_665 ?
O5 Pb2 Pb3A O8 -135.8(9) . . . 2_665 ?
O8 Pb2 Pb3A O6 -180.0(6) . . . 1_645 ?
O8 Pb2 Pb3A O6 -115.5(7) 2_665 . . 1_645 ?
O9 Pb2 Pb3A O6 -100.5(7) . . . 1_645 ?
O5 Pb2 Pb3A O6 108.8(7) . . . 1_645 ?
O2 B3 O1 Zn1 58(2) . . . . ?
O3 B3 O1 Zn1 -116.2(16) . . . . ?
O2 B3 O1 Pb1 -114.9(17) . . . . ?
O3 B3 O1 Pb1 71(2) . . . . ?
O7 Zn1 O1 B3 -61.1(14) 1_655 . . . ?
O4 Zn1 O1 B3 172.7(12) . . . . ?
O9 Zn1 O1 B3 49.4(14) . . . . ?
Zn2 Zn1 O1 B3 -158.8(10) 1_565 . . . ?
O7 Zn1 O1 Pb1 111.7(8) 1_655 . . . ?
O4 Zn1 O1 Pb1 -14.6(10) . . . . ?
O9 Zn1 O1 Pb1 -137.8(8) . . . . ?
Zn2 Zn1 O1 Pb1 13.9(11) 1_565 . . . ?
O2 Pb1 O1 B3 -67.1(14) 1_455 . . . ?
O2 Pb1 O1 B3 10.3(14) 2_566 . . . ?
O7 Pb1 O1 B3 -150.8(15) . . . . ?
Pb1 Pb1 O1 B3 -27.2(13) 2_466 . . . ?
O2 Pb1 O1 Zn1 120.9(8) 1_455 . . . ?
O2 Pb1 O1 Zn1 -161.7(9) 2_566 . . . ?
O7 Pb1 O1 Zn1 37.3(7) . . . . ?
Pb1 Pb1 O1 Zn1 160.9(8) 2_466 . . . ?
O3 B3 O2 Pb1 -167.7(13) . . . 1_655 ?
O1 B3 O2 Pb1 19(3) . . . 1_655 ?
O3 B3 O2 Pb1 -33(2) . . . 2_566 ?
O1 B3 O2 Pb1 153.1(13) . . . 2_566 ?
O2 B3 O3 Zn2 -47(3) . . . . ?
O1 B3 O3 Zn2 126.2(16) . . . . ?
O5 Zn2 O3 B3 -83.7(18) 1_455 . . . ?
O4 Zn2 O3 B3 163.5(17) 1_545 . . . ?
O6 Zn2 O3 B3 39.8(19) 1_645 . . . ?
Zn1 Zn2 O3 B3 129.4(16) 1_545 . . . ?
O6 B1 O4 Zn1 -163.2(16) . . . . ?
O7 B1 O4 Zn1 11(3) . . . . ?
O6 B1 O4 Zn2 24(3) . . . 1_565 ?
O7 B1 O4 Zn2 -162.4(16) . . . 1_565 ?
O7 Zn1 O4 B1 -151.1(19) 1_655 . . . ?
O1 Zn1 O4 B1 -26(2) . . . . ?
O9 Zn1 O4 B1 94(2) . . . . ?
Zn2 Zn1 O4 B1 -174(3) 1_565 . . . ?
O7 Zn1 O4 Zn2 22.8(12) 1_655 . . 1_565 ?
O1 Zn1 O4 Zn2 147.8(8) . . . 1_565 ?
O9 Zn1 O4 Zn2 -92.5(11) . . . 1_565 ?
O9 B2 O5 Zn2 168.1(18) 2_665 . . 1_655 ?
O8 B2 O5 Zn2 -10(4) 2_765 . . 1_655 ?
O9 B2 O5 Pb3A 31(3) 2_665 . . . ?
O8 B2 O5 Pb3A -147(2) 2_765 . . . ?
O9 B2 O5 Pb2 -68(3) 2_665 . . . ?
O8 B2 O5 Pb2 114(2) 2_765 . . . ?
Pb3A Pb3A O5 B2 112.0(15) 2_655 . . . ?
O8 Pb3A O5 B2 -86.4(15) 2_665 . . . ?
O6 Pb3A O5 B2 -168.7(15) 1_645 . . . ?
Pb2 Pb3A O5 B2 -115.5(16) . . . . ?
Pb3A Pb3A O5 Zn2 -35.7(13) 2_655 . . 1_655 ?
O8 Pb3A O5 Zn2 125.9(9) 2_665 . . 1_655 ?
O6 Pb3A O5 Zn2 43.5(7) 1_645 . . 1_655 ?
Pb2 Pb3A O5 Zn2 96.8(8) . . . 1_655 ?
Pb3A Pb3A O5 Pb2 -132.5(6) 2_655 . . . ?
O8 Pb3A O5 Pb2 29.1(6) 2_665 . . . ?
O6 Pb3A O5 Pb2 -53.2(5) 1_645 . . . ?
O8 Pb2 O5 B2 -0.8(15) . . . . ?
O8 Pb2 O5 B2 80.9(16) 2_665 . . . ?
O9 Pb2 O5 B2 57(2) . . . . ?
Pb3A Pb2 O5 B2 109.3(17) . . . . ?
O8 Pb2 O5 Zn2 141.1(7) . . . 1_655 ?
O8 Pb2 O5 Zn2 -137.2(8) 2_665 . . 1_655 ?
O9 Pb2 O5 Zn2 -160.7(10) . . . 1_655 ?
Pb3A Pb2 O5 Zn2 -108.8(8) . . . 1_655 ?
O8 Pb2 O5 Pb3A -110.1(6) . . . . ?
O8 Pb2 O5 Pb3A -28.4(6) 2_665 . . . ?
O9 Pb2 O5 Pb3A -51.9(13) . . . . ?
O4 B1 O6 Zn2 -178.5(16) . . . 1_465 ?
O7 B1 O6 Zn2 8(4) . . . 1_465 ?
O4 B1 O6 Pb3A 56(2) . . . 1_465 ?
O7 B1 O6 Pb3A -118(2) . . . 1_465 ?
O4 B1 O6 Pb3B 68(2) . . . 1_465 ?
O7 B1 O6 Pb3B -106(2) . . . 1_465 ?
O4 B1 O7 Zn1 -146.2(17) . . . 1_455 ?
O6 B1 O7 Zn1 27(3) . . . 1_455 ?
O4 B1 O7 Pb1 48(3) . . . . ?
O6 B1 O7 Pb1 -138.7(19) . . . . ?
O2 Pb1 O7 B1 -152.2(18) 1_455 . . . ?
O1 Pb1 O7 B1 -66.5(17) . . . . ?
O2 Pb1 O7 B1 -104.1(18) 2_566 . . . ?
Pb1 Pb1 O7 B1 -135.2(16) 2_466 . . . ?
O2 Pb1 O7 Zn1 40.4(7) 1_455 . . 1_455 ?
O1 Pb1 O7 Zn1 126.1(8) . . . 1_455 ?
O2 Pb1 O7 Zn1 88.4(10) 2_566 . . 1_455 ?
Pb1 Pb1 O7 Zn1 57.4(8) 2_466 . . 1_455 ?
O8 Pb2 O8 B2 -131.8(19) 2_665 . . 2_765 ?
O9 Pb2 O8 B2 151.5(17) . . . 2_765 ?
O5 Pb2 O8 B2 -58.1(16) . . . 2_765 ?
Pb3A Pb2 O8 B2 -95.2(16) . . . 2_765 ?
O8 Pb2 O8 Pb3A 100.1(8) 2_665 . . 2_665 ?
O9 Pb2 O8 Pb3A 23.5(7) . . . 2_665 ?
O5 Pb2 O8 Pb3A 173.9(8) . . . 2_665 ?
Pb3A Pb2 O8 Pb3A 136.7(6) . . . 2_665 ?
O8 Pb2 O8 Pb2 0.0 2_665 . . 2_665 ?
O9 Pb2 O8 Pb2 -76.7(7) . . . 2_665 ?
O5 Pb2 O8 Pb2 73.7(6) . . . 2_665 ?
Pb3A Pb2 O8 Pb2 36.6(6) . . . 2_665 ?
O7 Zn1 O9 B2 -129(2) 1_655 . . 2_665 ?
O4 Zn1 O9 B2 -8(3) . . . 2_665 ?
O1 Zn1 O9 B2 115(2) . . . 2_665 ?
Zn2 Zn1 O9 B2 -46(3) 1_565 . . 2_665 ?
O7 Zn1 O9 Pb2 43.0(10) 1_655 . . . ?
O4 Zn1 O9 Pb2 164.2(6) . . . . ?
O1 Zn1 O9 Pb2 -72.8(9) . . . . ?
Zn2 Zn1 O9 Pb2 126.2(6) 1_565 . . . ?
O8 Pb2 O9 B2 55(2) . . . 2_665 ?
O8 Pb2 O9 B2 -29(2) 2_665 . . 2_665 ?
O5 Pb2 O9 B2 -6(3) . . . 2_665 ?
Pb3A Pb2 O9 B2 -39(3) . . . 2_665 ?
O8 Pb2 O9 Zn1 -117.1(11) . . . . ?
O8 Pb2 O9 Zn1 159.0(11) 2_665 . . . ?
O5 Pb2 O9 Zn1 -177.7(7) . . . . ?
Pb3A Pb2 O9 Zn1 149.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         3.066
_refine_diff_density_min         -6.395
_refine_diff_density_rms         0.698
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1839585'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B6 O18 Pb5 Zn4'
_chemical_formula_weight         1650.29

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'
Zn Zn 0.2839 1.4301 '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   'P2(1)/c  '

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

_cell_length_a                   16.3801(10)
_cell_length_b                   9.7294(6)
_cell_length_c                   22.9832(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.008(4)
_cell_angle_gamma                90.00
_cell_volume                     3653.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5346
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.43

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5632
_exptl_absorpt_coefficient_mu    51.138
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2842
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-indexed

_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            27046
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6445
_reflns_number_gt                5038
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000316(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6445
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.05496(3) -0.02534(5) 0.75264(2) 0.01159(15) Uani 1 1 d . . .
Pb2 Pb 0.24172(4) -0.02465(5) 0.66044(2) 0.01595(15) Uani 1 1 d . . .
Pb3 Pb 0.14114(3) 0.01906(5) 0.49536(2) 0.01054(14) Uani 1 1 d . . .
Pb4 Pb 0.36838(3) 0.51783(5) 0.50702(2) 0.01066(14) Uani 1 1 d . . .
Pb5 Pb 0.24400(3) 0.48003(5) 0.67173(2) 0.01407(14) Uani 1 1 d . . .
Pb6 Pb 0.14179(3) 0.50236(5) 0.50685(2) 0.01114(14) Uani 1 1 d . . .
Pb7 Pb 0.36677(3) 0.01420(5) 0.50406(2) 0.01063(14) Uani 1 1 d . . .
Pb8 Pb 0.24777(3) 0.49117(5) 0.83152(2) 0.01313(14) Uani 1 1 d . . .
Pb9 Pb 0.26328(3) -0.01167(5) 0.83157(2) 0.01406(14) Uani 1 1 d . . .
Pb10 Pb 0.50244(4) 0.95555(6) 0.25147(2) 0.02240(17) Uani 1 1 d . . .
Zn1 Zn 0.40538(9) 0.27064(14) 0.39210(7) 0.0092(3) Uani 1 1 d . . .
Zn2 Zn 0.10590(9) -0.24461(13) 0.87812(6) 0.0078(3) Uani 1 1 d . . .
Zn3 Zn 0.59040(10) 0.75718(14) 0.35789(7) 0.0113(4) Uani 1 1 d . . .
Zn4 Zn 0.40770(9) 0.77217(14) 0.39568(7) 0.0091(3) Uani 1 1 d . . .
Zn5 Zn 0.10663(9) 0.24881(14) 0.87118(7) 0.0081(3) Uani 1 1 d . . .
Zn6 Zn 0.41115(9) 0.76303(14) 0.14765(7) 0.0107(4) Uani 1 1 d . . .
Zn7 Zn 0.09296(9) 0.24948(13) 0.62743(7) 0.0082(3) Uani 1 1 d . . .
Zn8 Zn 0.08789(10) -0.24662(13) 0.62212(6) 0.0079(3) Uani 1 1 d . . .
B1 B -0.0124(9) 0.0001(13) 0.6189(6) 0.008(3) Uiso 1 1 d . . .
B2 B 0.5080(9) 1.0203(13) 0.1109(6) 0.008(3) Uiso 1 1 d . . .
B3 B 0.2587(10) 0.2316(14) 0.9523(7) 0.009(3) Uiso 1 1 d . . .
B4 B 0.1644(11) 0.2419(15) 0.7522(7) 0.017(4) Uiso 1 1 d . . .
B5 B 0.4948(10) 1.0186(14) 0.3878(7) 0.012(3) Uiso 1 1 d . . .
B6 B 0.2426(9) 0.7629(13) 0.0792(6) 0.007(3) Uiso 1 1 d . . .
B7 B 0.7563(10) 0.7636(14) 0.4240(7) 0.009(3) Uiso 1 1 d . . .
B8 B 0.3557(10) 0.7105(14) 0.2674(7) 0.012(3) Uiso 1 1 d . . .
B9 B 0.0018(10) -0.4980(14) 0.6198(7) 0.014(4) Uiso 1 1 d . . .
B10 B 0.6405(9) 0.7182(14) 0.2345(7) 0.009(3) Uiso 1 1 d . . .
B11 B 0.2597(10) -0.2651(13) 0.9529(7) 0.008(3) Uiso 1 1 d . . .
B12 B 0.1602(10) 0.7378(14) 0.7518(7) 0.013(4) Uiso 1 1 d . . .
O1 O 0.2524(5) -0.0926(8) 0.4646(3) 0.0087(19) Uiso 1 1 d . . .
O2 O 0.2525(5) 0.1104(8) 0.5513(4) 0.013(2) Uiso 1 1 d . . .
O3 O 0.2577(5) 0.4066(8) 0.4680(4) 0.011(2) Uiso 1 1 d . . .
O4 O 0.2480(5) 0.6109(8) 0.5538(4) 0.014(2) Uiso 1 1 d . . .
O5 O 0.3225(5) 0.4052(8) 0.7568(4) 0.015(2) Uiso 1 1 d . . .
O6 O 0.3367(5) 0.7162(8) 0.4570(4) 0.011(2) Uiso 1 1 d . . .
O7 O 0.5043(5) 0.6607(8) 0.3950(4) 0.013(2) Uiso 1 1 d . . .
O8 O -0.0114(5) -0.1413(8) 0.6129(4) 0.013(2) Uiso 1 1 d . . .
O9 O 0.1423(5) -0.1922(8) 0.7001(4) 0.012(2) Uiso 1 1 d . . .
O10 O 0.1684(5) 0.3037(8) 0.5699(4) 0.012(2) Uiso 1 1 d . . .
O11 O 0.1731(5) -0.1846(8) 0.5737(4) 0.014(2) Uiso 1 1 d . . .
O12 O 0.1696(5) 0.0970(8) 0.7546(4) 0.013(2) Uiso 1 1 d . . .
O13 O 0.0706(5) -0.4377(8) 0.6073(4) 0.014(2) Uiso 1 1 d . . .
O14 O 0.1863(6) 0.2956(8) 0.9357(4) 0.014(2) Uiso 1 1 d . . .
O15 O 0.0647(5) 0.0670(8) 0.8565(4) 0.016(2) Uiso 1 1 d . . .
O16 O 0.4284(6) 0.4616(8) 0.4136(4) 0.017(2) Uiso 1 1 d . . .
O17 O 0.3076(6) 0.7078(8) 0.1141(4) 0.019(2) Uiso 1 1 d . . .
O18 O 0.1396(5) -0.1897(8) 0.8007(4) 0.015(2) Uiso 1 1 d . . .
O19 O 0.1903(6) 0.6092(8) 0.7535(4) 0.018(2) Uiso 1 1 d . . .
O20 O 0.0616(6) 0.0604(8) 0.6373(4) 0.020(2) Uiso 1 1 d . . .
O21 O 0.1584(5) 0.3136(8) 0.8016(4) 0.016(2) Uiso 1 1 d . . .
O22 O 0.3189(5) -0.0906(8) 0.7483(4) 0.018(2) Uiso 1 1 d . . .
O23 O 0.4070(6) 0.7802(8) 0.2333(4) 0.015(2) Uiso 1 1 d . . .
O24 O 0.5866(6) 0.7671(8) 0.2722(4) 0.022(2) Uiso 1 1 d . . .
O25 O 0.1621(6) 0.3016(8) 0.6982(4) 0.018(2) Uiso 1 1 d . . .
O26 O 0.4568(6) 0.9487(9) 0.1440(4) 0.023(2) Uiso 1 1 d . . .
O27 O 0.1928(5) -0.1900(8) 0.9330(4) 0.015(2) Uiso 1 1 d . . .
O28 O 0.3318(5) 0.2049(8) 0.4486(4) 0.012(2) Uiso 1 1 d . . .
O29 O 0.6945(6) 0.6994(8) 0.3899(4) 0.020(2) Uiso 1 1 d . . .
O30 O 0.5023(6) 0.1621(8) 0.3862(4) 0.017(2) Uiso 1 1 d . . .
O31 O 0.0837(5) -0.4349(8) 0.8900(4) 0.015(2) Uiso 1 1 d . . .
O32 O 0.4325(6) 0.9622(9) 0.4115(4) 0.020(2) Uiso 1 1 d . . .
O33 O 0.3451(6) 0.2913(9) 0.3163(4) 0.021(2) Uiso 1 1 d . . .
O34 O -0.0047(5) 0.3599(8) 0.6163(4) 0.015(2) Uiso 1 1 d . . .
O35 O 0.3418(6) 0.7503(9) 0.3240(4) 0.022(2) Uiso 1 1 d . . .
O36 O 0.5543(6) 0.9489(9) 0.3610(4) 0.027(2) Uiso 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
Pb1 O12 2.222(8) . ?
Pb1 O18 2.342(8) . ?
Pb1 O9 2.527(8) . ?
Pb1 O15 2.544(9) . ?
Pb1 B12 2.878(15) 1_545 ?
Pb2 O17 2.374(9) 4_566 ?
Pb2 O22 2.394(9) . ?
Pb2 O9 2.519(8) . ?
Pb2 O11 2.711(8) . ?
Pb2 Zn8 3.3881(16) . ?
Pb3 O1 2.276(8) . ?
Pb3 O2 2.332(8) . ?
Pb3 O14 2.412(8) 4_565 ?
Pb3 O31 2.665(8) 4 ?
Pb3 O11 2.703(8) . ?
Pb4 O3 2.244(8) . ?
Pb4 O6 2.287(8) . ?
Pb4 O4 2.482(9) . ?
Pb4 O16 2.485(9) . ?
Pb5 O25 2.302(9) . ?
Pb5 O5 2.379(8) . ?
Pb5 O19 2.473(9) . ?
Pb5 O29 2.503(9) 3_666 ?
Pb6 O4 2.245(8) . ?
Pb6 O3 2.347(8) . ?
Pb6 O10 2.437(8) . ?
Pb6 O27 2.667(8) 4_565 ?
Pb6 O13 2.721(9) 1_565 ?
Pb7 O1 2.275(8) . ?
Pb7 O28 2.300(8) . ?
Pb7 O2 2.417(9) . ?
Pb7 O32 2.502(9) 1_545 ?
Pb8 O19 2.277(9) . ?
Pb8 O5 2.332(9) . ?
Pb8 O21 2.337(8) . ?
Pb9 O22 2.309(9) . ?
Pb9 O12 2.495(8) . ?
Pb9 O33 2.566(9) 4_566 ?
Pb9 O35 2.666(9) 4_566 ?
Pb9 O18 2.722(9) . ?
Pb10 O24 2.323(9) . ?
Pb10 O23 2.332(9) . ?
Pb10 O26 2.531(9) . ?
Pb10 O36 2.601(10) . ?
Pb10 Zn6 3.3073(16) . ?
Pb10 Zn3 3.3603(16) . ?
Zn1 O30 1.919(9) . ?
Zn1 O28 1.942(9) . ?
Zn1 O33 1.951(9) . ?
Zn1 O16 1.952(8) . ?
Zn2 O31 1.910(8) . ?
Zn2 O27 1.911(9) . ?
Zn2 O34 1.957(9) 2_546 ?
Zn2 O18 1.974(9) . ?
Zn3 O29 1.895(10) . ?
Zn3 O7 1.940(9) . ?
Zn3 O36 1.959(9) . ?
Zn3 O24 1.969(10) . ?
Zn4 O35 1.916(10) . ?
Zn4 O7 1.920(9) . ?
Zn4 O32 1.922(9) . ?
Zn4 O6 1.965(9) . ?
Zn5 O15 1.919(8) . ?
Zn5 O8 1.947(9) 2_556 ?
Zn5 O14 1.960(9) . ?
Zn5 O21 1.966(9) . ?
Zn6 O17 1.892(10) . ?
Zn6 O30 1.933(9) 2_655 ?
Zn6 O26 1.960(9) . ?
Zn6 O23 1.982(9) . ?
Zn7 O20 1.927(8) . ?
Zn7 O34 1.929(9) . ?
Zn7 O10 1.945(9) . ?
Zn7 O25 1.982(9) . ?
Zn8 O13 1.908(8) . ?
Zn8 O8 1.921(8) . ?
Zn8 O11 1.941(9) . ?
Zn8 O9 2.015(9) . ?
B1 O31 1.331(16) 2_556 ?
B1 O8 1.382(15) . ?
B1 O20 1.386(17) . ?
B2 O16 1.346(17) 2_655 ?
B2 O26 1.362(17) . ?
B2 O7 1.386(15) 2_655 ?
B3 O28 1.355(17) 4_566 ?
B3 O14 1.370(17) . ?
B3 O3 1.393(15) 4_566 ?
B4 O21 1.340(18) . ?
B4 O25 1.369(18) . ?
B4 O12 1.413(16) . ?
B5 O32 1.310(17) . ?
B5 O36 1.370(18) . ?
B5 O30 1.402(15) 1_565 ?
B6 O4 1.366(15) 4_575 ?
B6 O11 1.369(16) 4_565 ?
B6 O17 1.394(17) . ?
B7 O2 1.363(15) 3_666 ?
B7 O29 1.385(17) . ?
B7 O10 1.394(17) 3_666 ?
B8 O23 1.367(17) . ?
B8 O22 1.371(16) 4_565 ?
B8 O35 1.393(17) . ?
B9 O13 1.320(17) . ?
B9 O34 1.389(15) 1_545 ?
B9 O15 1.402(18) 2_546 ?
B10 O5 1.353(16) 3_666 ?
B10 O24 1.365(18) . ?
B10 O33 1.401(17) 2_655 ?
B11 O6 1.345(17) 4_566 ?
B11 O27 1.369(17) . ?
B11 O1 1.417(15) 4_556 ?
B12 O19 1.345(16) . ?
B12 O9 1.383(17) 1_565 ?
B12 O18 1.388(17) 1_565 ?
B12 Pb1 2.878(15) 1_565 ?
O1 B11 1.417(15) 4 ?
O2 B7 1.363(15) 3_666 ?
O3 B3 1.393(15) 4_565 ?
O4 B6 1.366(15) 4_576 ?
O5 B10 1.353(16) 3_666 ?
O6 B11 1.345(17) 4_565 ?
O7 B2 1.386(15) 2_645 ?
O8 Zn5 1.947(9) 2_546 ?
O9 B12 1.383(17) 1_545 ?
O10 B7 1.394(17) 3_666 ?
O11 B6 1.369(16) 4_566 ?
O13 Pb6 2.721(9) 1_545 ?
O14 Pb3 2.412(8) 4_566 ?
O15 B9 1.402(18) 2_556 ?
O16 B2 1.346(17) 2_645 ?
O17 Pb2 2.374(9) 4_565 ?
O18 B12 1.388(17) 1_545 ?
O22 B8 1.371(16) 4_566 ?
O27 Pb6 2.667(8) 4_566 ?
O28 B3 1.355(17) 4_565 ?
O29 Pb5 2.503(9) 3_666 ?
O30 B5 1.402(15) 1_545 ?
O30 Zn6 1.933(9) 2_645 ?
O31 B1 1.331(16) 2_546 ?
O31 Pb3 2.665(8) 4_556 ?
O32 Pb7 2.502(9) 1_565 ?
O33 B10 1.401(17) 2_645 ?
O33 Pb9 2.566(9) 4_565 ?
O34 B9 1.389(16) 1_565 ?
O34 Zn2 1.957(9) 2_556 ?
O35 Pb9 2.666(9) 4_565 ?

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
O12 Pb1 O18 83.4(3) . . ?
O12 Pb1 O9 81.2(3) . . ?
O18 Pb1 O9 56.6(3) . . ?
O12 Pb1 O15 78.2(3) . . ?
O18 Pb1 O15 78.6(3) . . ?
O9 Pb1 O15 132.4(3) . . ?
O12 Pb1 B12 85.6(4) . 1_545 ?
O18 Pb1 B12 28.5(4) . 1_545 ?
O9 Pb1 B12 28.7(4) . 1_545 ?
O15 Pb1 B12 106.9(4) . 1_545 ?
O17 Pb2 O22 87.0(3) 4_566 . ?
O17 Pb2 O9 90.1(3) 4_566 . ?
O22 Pb2 O9 80.7(3) . . ?
O17 Pb2 O11 54.3(3) 4_566 . ?
O22 Pb2 O11 129.3(3) . . ?
O9 Pb2 O11 69.5(3) . . ?
O17 Pb2 Zn8 76.0(2) 4_566 . ?
O22 Pb2 Zn8 112.8(2) . . ?
O9 Pb2 Zn8 36.27(19) . . ?
O11 Pb2 Zn8 34.93(19) . . ?
O1 Pb3 O2 75.0(3) . . ?
O1 Pb3 O14 84.1(3) . 4_565 ?
O2 Pb3 O14 76.6(3) . 4_565 ?
O1 Pb3 O31 79.1(3) . 4 ?
O2 Pb3 O31 146.2(3) . 4 ?
O14 Pb3 O31 79.4(3) 4_565 4 ?
O1 Pb3 O11 74.6(3) . . ?
O2 Pb3 O11 78.8(3) . . ?
O14 Pb3 O11 150.9(3) 4_565 . ?
O31 Pb3 O11 114.8(2) 4 . ?
O3 Pb4 O6 93.3(3) . . ?
O3 Pb4 O4 72.8(3) . . ?
O6 Pb4 O4 75.6(3) . . ?
O3 Pb4 O16 84.6(3) . . ?
O6 Pb4 O16 80.8(3) . . ?
O4 Pb4 O16 146.0(3) . . ?
O25 Pb5 O5 81.0(3) . . ?
O25 Pb5 O19 86.4(3) . . ?
O5 Pb5 O19 74.4(3) . . ?
O25 Pb5 O29 83.6(3) . 3_666 ?
O5 Pb5 O29 92.1(3) . 3_666 ?
O19 Pb5 O29 164.3(3) . 3_666 ?
O4 Pb6 O3 75.5(3) . . ?
O4 Pb6 O10 89.2(3) . . ?
O3 Pb6 O10 78.2(3) . . ?
O4 Pb6 O27 73.6(3) . 4_565 ?
O3 Pb6 O27 74.4(3) . 4_565 ?
O10 Pb6 O27 150.5(3) . 4_565 ?
O4 Pb6 O13 81.7(3) . 1_565 ?
O3 Pb6 O13 144.5(3) . 1_565 ?
O10 Pb6 O13 74.6(3) . 1_565 ?
O27 Pb6 O13 124.4(2) 4_565 1_565 ?
O1 Pb7 O28 88.9(3) . . ?
O1 Pb7 O2 73.4(3) . . ?
O28 Pb7 O2 76.4(3) . . ?
O1 Pb7 O32 87.7(3) . 1_545 ?
O28 Pb7 O32 78.3(3) . 1_545 ?
O2 Pb7 O32 148.5(3) . 1_545 ?
O19 Pb8 O5 79.1(3) . . ?
O19 Pb8 O21 85.7(3) . . ?
O5 Pb8 O21 82.4(3) . . ?
O22 Pb9 O12 79.1(3) . . ?
O22 Pb9 O33 85.7(3) . 4_566 ?
O12 Pb9 O33 81.4(3) . 4_566 ?
O22 Pb9 O35 55.7(3) . 4_566 ?
O12 Pb9 O35 126.8(3) . 4_566 ?
O33 Pb9 O35 117.4(3) 4_566 4_566 ?
O22 Pb9 O18 84.4(3) . . ?
O12 Pb9 O18 71.0(3) . . ?
O33 Pb9 O18 152.0(3) 4_566 . ?
O35 Pb9 O18 77.4(3) 4_566 . ?
O24 Pb10 O23 80.8(3) . . ?
O24 Pb10 O26 108.0(3) . . ?
O23 Pb10 O26 70.0(3) . . ?
O24 Pb10 O36 68.5(3) . . ?
O23 Pb10 O36 108.9(3) . . ?
O26 Pb10 O36 176.5(3) . . ?
O24 Pb10 Zn6 86.1(2) . . ?
O23 Pb10 Zn6 36.2(2) . . ?
O26 Pb10 Zn6 36.2(2) . . ?
O36 Pb10 Zn6 141.7(2) . . ?
O24 Pb10 Zn3 34.9(2) . . ?
O23 Pb10 Zn3 87.6(2) . . ?
O26 Pb10 Zn3 141.1(2) . . ?
O36 Pb10 Zn3 35.6(2) . . ?
Zn6 Pb10 Zn3 110.43(4) . . ?
O30 Zn1 O28 114.9(4) . . ?
O30 Zn1 O33 111.3(4) . . ?
O28 Zn1 O33 109.4(4) . . ?
O30 Zn1 O16 113.3(4) . . ?
O28 Zn1 O16 105.2(4) . . ?
O33 Zn1 O16 101.8(4) . . ?
O31 Zn2 O27 108.4(4) . . ?
O31 Zn2 O34 108.9(4) . 2_546 ?
O27 Zn2 O34 114.1(4) . 2_546 ?
O31 Zn2 O18 117.3(4) . . ?
O27 Zn2 O18 106.1(4) . . ?
O34 Zn2 O18 102.2(4) 2_546 . ?
O29 Zn3 O7 110.4(4) . . ?
O29 Zn3 O36 122.3(4) . . ?
O7 Zn3 O36 102.4(4) . . ?
O29 Zn3 O24 111.6(4) . . ?
O7 Zn3 O24 119.4(4) . . ?
O36 Zn3 O24 90.1(4) . . ?
O29 Zn3 Pb10 141.4(3) . . ?
O7 Zn3 Pb10 108.1(3) . . ?
O36 Zn3 Pb10 50.5(3) . . ?
O24 Zn3 Pb10 42.4(3) . . ?
O35 Zn4 O7 110.2(4) . . ?
O35 Zn4 O32 111.6(4) . . ?
O7 Zn4 O32 112.4(4) . . ?
O35 Zn4 O6 105.1(4) . . ?
O7 Zn4 O6 112.2(3) . . ?
O32 Zn4 O6 105.0(4) . . ?
O15 Zn5 O8 104.9(4) . 2_556 ?
O15 Zn5 O14 124.0(4) . . ?
O8 Zn5 O14 103.3(4) 2_556 . ?
O15 Zn5 O21 108.8(4) . . ?
O8 Zn5 O21 112.0(3) 2_556 . ?
O14 Zn5 O21 103.8(4) . . ?
O17 Zn6 O30 110.7(4) . 2_655 ?
O17 Zn6 O26 125.3(4) . . ?
O30 Zn6 O26 99.1(4) 2_655 . ?
O17 Zn6 O23 109.7(4) . . ?
O30 Zn6 O23 121.3(4) 2_655 . ?
O26 Zn6 O23 90.3(4) . . ?
O17 Zn6 Pb10 143.4(3) . . ?
O30 Zn6 Pb10 105.7(3) 2_655 . ?
O26 Zn6 Pb10 49.8(3) . . ?
O23 Zn6 Pb10 44.0(3) . . ?
O20 Zn7 O34 108.8(4) . . ?
O20 Zn7 O10 121.8(4) . . ?
O34 Zn7 O10 108.6(4) . . ?
O20 Zn7 O25 106.8(4) . . ?
O34 Zn7 O25 112.8(4) . . ?
O10 Zn7 O25 97.8(4) . . ?
O13 Zn8 O8 112.7(4) . . ?
O13 Zn8 O11 107.7(4) . . ?
O8 Zn8 O11 114.0(4) . . ?
O13 Zn8 O9 117.8(3) . . ?
O8 Zn8 O9 106.1(3) . . ?
O11 Zn8 O9 97.9(4) . . ?
O13 Zn8 Pb2 140.0(3) . . ?
O8 Zn8 Pb2 107.3(2) . . ?
O11 Zn8 Pb2 53.1(2) . . ?
O9 Zn8 Pb2 47.7(2) . . ?
O31 B1 O8 118.3(12) 2_556 . ?
O31 B1 O20 125.7(11) 2_556 . ?
O8 B1 O20 115.8(12) . . ?
O16 B2 O26 122.8(11) 2_655 . ?
O16 B2 O7 119.3(12) 2_655 2_655 ?
O26 B2 O7 117.9(12) . 2_655 ?
O28 B3 O14 121.8(11) 4_566 . ?
O28 B3 O3 118.9(12) 4_566 4_566 ?
O14 B3 O3 119.0(12) . 4_566 ?
O21 B4 O25 123.2(12) . . ?
O21 B4 O12 119.7(13) . . ?
O25 B4 O12 117.0(13) . . ?
O32 B5 O36 125.4(12) . . ?
O32 B5 O30 120.0(13) . 1_565 ?
O36 B5 O30 114.5(12) . 1_565 ?
O4 B6 O11 122.6(12) 4_575 4_565 ?
O4 B6 O17 121.5(12) 4_575 . ?
O11 B6 O17 115.9(11) 4_565 . ?
O2 B7 O29 123.2(12) 3_666 . ?
O2 B7 O10 119.9(12) 3_666 3_666 ?
O29 B7 O10 116.8(11) . 3_666 ?
O23 B8 O22 120.9(13) . 4_565 ?
O23 B8 O35 123.0(12) . . ?
O22 B8 O35 116.0(12) 4_565 . ?
O13 B9 O34 119.5(13) . 1_545 ?
O13 B9 O15 125.6(12) . 2_546 ?
O34 B9 O15 114.4(12) 1_545 2_546 ?
O5 B10 O24 121.2(12) 3_666 . ?
O5 B10 O33 118.2(12) 3_666 2_655 ?
O24 B10 O33 120.4(12) . 2_655 ?
O6 B11 O27 124.0(11) 4_566 . ?
O6 B11 O1 115.1(11) 4_566 4_556 ?
O27 B11 O1 120.5(12) . 4_556 ?
O19 B12 O9 122.6(13) . 1_565 ?
O19 B12 O18 123.9(13) . 1_565 ?
O9 B12 O18 113.4(11) 1_565 1_565 ?
O19 B12 Pb1 164.4(11) . 1_565 ?
O9 B12 Pb1 61.4(7) 1_565 1_565 ?
O18 B12 Pb1 53.7(6) 1_565 1_565 ?
B11 O1 Pb7 116.3(8) 4 . ?
B11 O1 Pb3 127.3(8) 4 . ?
Pb7 O1 Pb3 108.3(3) . . ?
B7 O2 Pb3 118.1(8) 3_666 . ?
B7 O2 Pb7 130.1(8) 3_666 . ?
Pb3 O2 Pb7 101.9(3) . . ?
B3 O3 Pb4 123.1(8) 4_565 . ?
B3 O3 Pb6 120.4(8) 4_565 . ?
Pb4 O3 Pb6 108.0(3) . . ?
B6 O4 Pb6 123.9(8) 4_576 . ?
B6 O4 Pb4 126.1(8) 4_576 . ?
Pb6 O4 Pb4 103.4(3) . . ?
B10 O5 Pb8 117.6(8) 3_666 . ?
B10 O5 Pb5 127.1(8) 3_666 . ?
Pb8 O5 Pb5 102.4(3) . . ?
B11 O6 Zn4 116.7(8) 4_565 . ?
B11 O6 Pb4 120.8(8) 4_565 . ?
Zn4 O6 Pb4 118.0(4) . . ?
B2 O7 Zn4 116.3(8) 2_645 . ?
B2 O7 Zn3 122.6(8) 2_645 . ?
Zn4 O7 Zn3 110.8(4) . . ?
B1 O8 Zn8 122.4(8) . . ?
B1 O8 Zn5 120.8(8) . 2_546 ?
Zn8 O8 Zn5 111.7(4) . 2_546 ?
B12 O9 Zn8 133.5(8) 1_545 . ?
B12 O9 Pb2 121.7(8) 1_545 . ?
Zn8 O9 Pb2 96.1(3) . . ?
B12 O9 Pb1 89.9(8) 1_545 . ?
Zn8 O9 Pb1 111.3(4) . . ?
Pb2 O9 Pb1 99.2(3) . . ?
B7 O10 Zn7 113.8(8) 3_666 . ?
B7 O10 Pb6 123.6(8) 3_666 . ?
Zn7 O10 Pb6 121.6(4) . . ?
B6 O11 Zn8 113.6(8) 4_566 . ?
B6 O11 Pb3 126.2(8) 4_566 . ?
Zn8 O11 Pb3 119.8(4) . . ?
B6 O11 Pb2 87.2(7) 4_566 . ?
Zn8 O11 Pb2 92.0(3) . . ?
Pb3 O11 Pb2 96.9(2) . . ?
B4 O12 Pb1 119.0(9) . . ?
B4 O12 Pb9 118.8(8) . . ?
Pb1 O12 Pb9 105.3(3) . . ?
B9 O13 Zn8 120.8(9) . . ?
B9 O13 Pb6 120.8(8) . 1_545 ?
Zn8 O13 Pb6 107.1(4) . 1_545 ?
B3 O14 Zn5 128.4(8) . . ?
B3 O14 Pb3 118.5(8) . 4_566 ?
Zn5 O14 Pb3 112.9(4) . 4_566 ?
B9 O15 Zn5 128.7(8) 2_556 . ?
B9 O15 Pb1 101.9(8) 2_556 . ?
Zn5 O15 Pb1 119.3(4) . . ?
B2 O16 Zn1 116.1(8) 2_645 . ?
B2 O16 Pb4 129.3(8) 2_645 . ?
Zn1 O16 Pb4 110.3(4) . . ?
B6 O17 Zn6 138.8(8) . . ?
B6 O17 Pb2 101.2(8) . 4_565 ?
Zn6 O17 Pb2 116.9(4) . 4_565 ?
B12 O18 Zn2 133.8(8) 1_545 . ?
B12 O18 Pb1 97.7(8) 1_545 . ?
Zn2 O18 Pb1 114.6(4) . . ?
B12 O18 Pb9 108.4(8) 1_545 . ?
Zn2 O18 Pb9 100.8(3) . . ?
Pb1 O18 Pb9 95.4(3) . . ?
B12 O19 Pb8 128.5(9) . . ?
B12 O19 Pb5 126.9(9) . . ?
Pb8 O19 Pb5 101.1(3) . . ?
B1 O20 Zn7 127.0(8) . . ?
B4 O21 Zn5 125.6(9) . . ?
B4 O21 Pb8 123.5(9) . . ?
Zn5 O21 Pb8 107.1(4) . . ?
B8 O22 Pb9 102.0(8) 4_566 . ?
B8 O22 Pb2 133.8(8) 4_566 . ?
Pb9 O22 Pb2 113.2(4) . . ?
B8 O23 Zn6 126.3(9) . . ?
B8 O23 Pb10 133.8(9) . . ?
Zn6 O23 Pb10 99.8(4) . . ?
B10 O24 Zn3 129.9(9) . . ?
B10 O24 Pb10 123.1(8) . . ?
Zn3 O24 Pb10 102.7(4) . . ?
B4 O25 Zn7 127.9(9) . . ?
B4 O25 Pb5 125.4(9) . . ?
Zn7 O25 Pb5 106.6(4) . . ?
B2 O26 Zn6 138.4(9) . . ?
B2 O26 Pb10 112.3(8) . . ?
Zn6 O26 Pb10 94.0(4) . . ?
B11 O27 Zn2 127.9(8) . . ?
B11 O27 Pb6 115.6(8) . 4_566 ?
Zn2 O27 Pb6 111.0(4) . 4_566 ?
B3 O28 Zn1 118.9(8) 4_565 . ?
B3 O28 Pb7 121.4(8) 4_565 . ?
Zn1 O28 Pb7 119.6(4) . . ?
B7 O29 Zn3 133.5(8) . . ?
B7 O29 Pb5 109.1(8) . 3_666 ?
Zn3 O29 Pb5 112.0(4) . 3_666 ?
B5 O30 Zn1 118.2(9) 1_545 . ?
B5 O30 Zn6 125.7(9) 1_545 2_645 ?
Zn1 O30 Zn6 112.5(4) . 2_645 ?
B1 O31 Zn2 127.8(8) 2_546 . ?
B1 O31 Pb3 104.1(8) 2_546 4_556 ?
Zn2 O31 Pb3 111.6(4) . 4_556 ?
B5 O32 Zn4 119.0(9) . . ?
B5 O32 Pb7 131.5(9) . 1_565 ?
Zn4 O32 Pb7 104.9(4) . 1_565 ?
B10 O33 Zn1 126.0(8) 2_645 . ?
B10 O33 Pb9 131.1(8) 2_645 4_565 ?
Zn1 O33 Pb9 101.6(4) . 4_565 ?
B9 O34 Zn7 119.2(9) 1_565 . ?
B9 O34 Zn2 125.1(9) 1_565 2_556 ?
Zn7 O34 Zn2 113.6(4) . 2_556 ?
B8 O35 Zn4 135.7(9) . . ?
B8 O35 Pb9 86.0(7) . 4_565 ?
Zn4 O35 Pb9 106.6(4) . 4_565 ?
B5 O36 Zn3 135.6(9) . . ?
B5 O36 Pb10 103.2(8) . . ?
Zn3 O36 Pb10 93.9(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.443
_refine_diff_density_min         -3.231
_refine_diff_density_rms         0.521
