# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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 1949368'
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Pb3Ba3Zn6B8O24
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B8 Ba3 O24 Pb3 Zn6'
_chemical_formula_weight         1896.29

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'
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/c  '

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

_cell_length_a                   26.55(3)
_cell_length_b                   4.973(5)
_cell_length_c                   18.588(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.587(12)
_cell_angle_gamma                90.00
_cell_volume                     2352(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1681
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    32.424
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1261
_exptl_absorpt_correction_T_max  0.1892
_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            5525
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2044
_reflns_number_gt                1698
_reflns_threshold_expression     >2sigma(I)

_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    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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)+(0.0834P)²+135.7391P] 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       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2044
_refine_ls_number_parameters     202
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.35546(3) 0.23086(15) 0.71703(4) 0.0179(3) Uani 1 1 d . . .
Pb2 Pb 0.5000 0.1585(2) 0.7500 0.0195(3) Uani 1 2 d S . .
Ba1 Ba 0.42021(5) 0.2295(2) 0.54105(6) 0.0139(3) Uani 1 1 d . . .
Ba2 Ba 0.2500 0.2500 0.5000 0.0098(4) Uani 1 2 d S . .
Zn1 Zn 0.24507(8) 0.7792(4) 0.30309(11) 0.0110(5) Uani 1 1 d . . .
Zn2 Zn 0.34185(9) 0.7441(4) 0.44159(11) 0.0122(5) Uani 1 1 d . . .
Zn3 Zn 0.46709(9) -0.2907(4) 0.85969(12) 0.0159(5) Uani 1 1 d . . .
B1 B 0.3011(8) 1.257(4) 0.3592(11) 0.007(4) Uani 1 1 d U . .
B2 B 0.4327(8) 0.689(4) 0.6938(10) 0.009(4) Uani 1 1 d U . .
B3 B 0.3190(9) 0.746(4) 0.5949(12) 0.016(5) Uani 1 1 d U . .
B4 B 0.4477(9) 0.210(4) 0.9216(12) 0.017(5) Uani 1 1 d . . .
O1 O 0.3227(5) 1.122(2) 0.4255(6) 0.013(3) Uani 1 1 d . . .
O2 O 0.4251(5) -0.171(3) 0.7555(7) 0.016(3) Uani 1 1 d . . .
O3 O 0.4145(5) 0.656(3) 0.4584(7) 0.021(3) Uani 1 1 d . . .
O4 O 0.5375(5) -0.179(3) 0.8470(7) 0.017(3) Uani 1 1 d . . .
O5 O 0.1981(5) 0.908(3) 0.3566(7) 0.017(3) Uani 1 1 d . . .
O6 O 0.2174(5) 0.610(2) 0.2060(6) 0.013(3) Uani 1 1 d U . .
O7 O 0.4153(5) 0.442(3) 0.6742(7) 0.024(3) Uani 1 1 d . . .
O8 O 0.4744(6) -0.667(3) 0.8829(9) 0.031(4) Uani 1 1 d . . .
O9 O 0.2977(5) 0.523(3) 0.3599(6) 0.018(3) Uani 1 1 d . . .
O10 O 0.3336(6) 0.014(3) 0.6072(7) 0.027(3) Uani 1 1 d . . .
O11 O 0.4495(6) -0.063(3) 0.9311(7) 0.025(3) Uani 1 1 d . . .
O12 O 0.3225(6) 0.630(3) 0.5300(8) 0.028(3) Uani 1 1 d U . .


_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 O7 2.231(13) . ?
Pb1 O10 2.233(12) . ?
Pb1 O5 2.450(12) 7_566 ?
Pb1 O2 2.678(13) . ?
Pb1 Ba1 4.107(3) . ?
Pb1 Ba2 4.204(3) . ?
Pb2 O4 2.455(14) 2_656 ?
Pb2 O4 2.455(14) . ?
Pb2 O2 2.602(13) 2_656 ?
Pb2 O2 2.602(13) . ?
Pb2 O7 2.686(14) 2_656 ?
Pb2 O7 2.687(14) . ?
Pb2 Zn3 3.306(3) 2_656 ?
Pb2 Zn3 3.306(3) . ?
Pb2 Ba1 3.873(4) . ?
Pb2 Ba1 3.873(3) 2_656 ?
Ba1 O11 2.524(12) 6 ?
Ba1 O3 2.599(13) . ?
Ba1 O7 2.728(13) . ?
Ba1 O8 2.799(16) 2_666 ?
Ba1 O4 2.894(12) 2_656 ?
Ba1 O1 2.903(11) 1_545 ?
Ba1 O10 3.091(14) . ?
Ba1 O3 3.222(14) 1_545 ?
Ba1 O12 3.232(15) . ?
Ba1 B4 3.34(2) 6 ?
Ba1 Zn2 3.373(3) 1_545 ?
Ba1 B4 3.38(2) 2_656 ?
Ba2 O12 2.642(15) 7_556 ?
Ba2 O12 2.642(15) . ?
Ba2 O1 2.750(12) 1_545 ?
Ba2 O1 2.750(12) 7_566 ?
Ba2 O10 2.784(14) 7_556 ?
Ba2 O10 2.784(14) . ?
Ba2 O5 3.129(13) 1_545 ?
Ba2 O5 3.129(13) 7_566 ?
Ba2 B3 3.27(2) 7_556 ?
Ba2 B3 3.27(2) . ?
Ba2 B1 3.274(19) 1_545 ?
Ba2 B1 3.274(19) 7_566 ?
Zn1 O5 1.913(12) . ?
Zn1 O6 1.936(11) . ?
Zn1 O6 1.953(12) 4 ?
Zn1 O9 1.961(12) . ?
Zn2 O3 1.915(13) . ?
Zn2 O12 1.941(14) . ?
Zn2 O1 1.949(12) . ?
Zn2 O9 1.967(12) . ?
Zn2 Ba1 3.373(3) 1_565 ?
Zn2 Ba2 3.869(3) 1_565 ?
Zn3 O11 1.903(12) . ?
Zn3 O8 1.918(14) . ?
Zn3 O4 2.028(13) . ?
Zn3 O2 2.029(12) . ?
Zn3 Ba1 3.860(4) 2_646 ?
Zn3 Ba1 3.924(4) 6_556 ?
Zn3 Ba1 3.987(4) 2_656 ?
B1 O9 1.33(2) 1_565 ?
B1 O1 1.38(2) . ?
B1 O6 1.38(2) 4 ?
B1 Ba2 3.274(19) 1_565 ?
B2 O7 1.33(2) . ?
B2 O2 1.40(2) 1_565 ?
B2 O4 1.40(2) 2_666 ?
B3 O5 1.36(2) 7_566 ?
B3 O12 1.36(3) . ?
B3 O10 1.39(2) 1_565 ?
B3 Ba2 3.30(2) 1_565 ?
B4 O8 1.30(3) 1_565 ?
B4 O11 1.37(3) . ?
B4 O3 1.42(3) 6_566 ?
B4 Ba1 3.34(2) 6_556 ?
B4 Ba1 3.38(2) 2_656 ?
O1 Ba2 2.751(12) 1_565 ?
O1 Ba1 2.903(11) 1_565 ?
O2 B2 1.40(2) 1_545 ?
O3 B4 1.42(3) 6_565 ?
O3 Ba1 3.222(14) 1_565 ?
O4 B2 1.40(2) 2_646 ?
O4 Ba1 2.894(12) 2_656 ?
O5 B3 1.36(2) 7_566 ?
O5 Pb1 2.450(12) 7_566 ?
O5 Ba2 3.129(13) 1_565 ?
O6 B1 1.38(2) 4_545 ?
O6 Zn1 1.953(12) 4_545 ?
O8 B4 1.30(3) 1_545 ?
O8 Ba1 2.799(16) 2_646 ?
O9 B1 1.33(2) 1_545 ?
O10 B3 1.39(2) 1_545 ?
O11 Ba1 2.524(12) 6_556 ?

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
O7 Pb1 O10 85.7(5) . . ?
O7 Pb1 O5 79.4(5) . 7_566 ?
O10 Pb1 O5 83.4(5) . 7_566 ?
O7 Pb1 O2 86.5(5) . . ?
O10 Pb1 O2 82.1(4) . . ?
O5 Pb1 O2 160.4(4) 7_566 . ?
O7 Pb1 Ba1 38.2(3) . . ?
O10 Pb1 Ba1 47.9(4) . . ?
O5 Pb1 Ba1 82.2(3) 7_566 . ?
O2 Pb1 Ba1 78.3(3) . . ?
O7 Pb1 Ba2 89.6(4) . . ?
O10 Pb1 Ba2 37.4(4) . . ?
O5 Pb1 Ba2 47.6(3) 7_566 . ?
O2 Pb1 Ba2 119.5(2) . . ?
Ba1 Pb1 Ba2 63.33(8) . . ?
O4 Pb2 O4 93.9(6) 2_656 . ?
O4 Pb2 O2 72.3(4) 2_656 2_656 ?
O4 Pb2 O2 56.2(4) . 2_656 ?
O4 Pb2 O2 56.2(4) 2_656 . ?
O4 Pb2 O2 72.3(4) . . ?
O2 Pb2 O2 101.9(6) 2_656 . ?
O4 Pb2 O7 147.8(4) 2_656 2_656 ?
O4 Pb2 O7 82.5(4) . 2_656 ?
O2 Pb2 O7 79.4(4) 2_656 2_656 ?
O2 Pb2 O7 147.6(4) . 2_656 ?
O4 Pb2 O7 82.5(4) 2_656 . ?
O4 Pb2 O7 147.8(4) . . ?
O2 Pb2 O7 147.6(4) 2_656 . ?
O2 Pb2 O7 79.4(4) . . ?
O7 Pb2 O7 116.8(6) 2_656 . ?
O4 Pb2 Zn3 37.7(3) 2_656 2_656 ?
O4 Pb2 Zn3 82.4(3) . 2_656 ?
O2 Pb2 Zn3 37.9(3) 2_656 2_656 ?
O2 Pb2 Zn3 86.4(3) . 2_656 ?
O7 Pb2 Zn3 110.4(3) 2_656 2_656 ?
O7 Pb2 Zn3 111.1(3) . 2_656 ?
O4 Pb2 Zn3 82.4(3) 2_656 . ?
O4 Pb2 Zn3 37.7(3) . . ?
O2 Pb2 Zn3 86.4(3) 2_656 . ?
O2 Pb2 Zn3 37.9(3) . . ?
O7 Pb2 Zn3 111.1(3) 2_656 . ?
O7 Pb2 Zn3 110.4(3) . . ?
Zn3 Pb2 Zn3 94.97(11) 2_656 . ?
O4 Pb2 Ba1 48.3(3) 2_656 . ?
O4 Pb2 Ba1 142.2(3) . . ?
O2 Pb2 Ba1 102.9(3) 2_656 . ?
O2 Pb2 Ba1 83.8(3) . . ?
O7 Pb2 Ba1 127.9(3) 2_656 . ?
O7 Pb2 Ba1 44.8(3) . . ?
Zn3 Pb2 Ba1 66.94(7) 2_656 . ?
Zn3 Pb2 Ba1 121.00(7) . . ?
O4 Pb2 Ba1 142.2(3) 2_656 2_656 ?
O4 Pb2 Ba1 48.3(3) . 2_656 ?
O2 Pb2 Ba1 83.8(3) 2_656 2_656 ?
O2 Pb2 Ba1 102.9(3) . 2_656 ?
O7 Pb2 Ba1 44.8(3) 2_656 2_656 ?
O7 Pb2 Ba1 127.9(3) . 2_656 ?
Zn3 Pb2 Ba1 120.99(7) 2_656 2_656 ?
Zn3 Pb2 Ba1 66.94(7) . 2_656 ?
Ba1 Pb2 Ba1 169.54(5) . 2_656 ?
O11 Ba1 O3 76.6(4) 6 . ?
O11 Ba1 O7 165.2(4) 6 . ?
O3 Ba1 O7 102.2(4) . . ?
O11 Ba1 O8 88.6(5) 6 2_666 ?
O3 Ba1 O8 91.7(4) . 2_666 ?
O7 Ba1 O8 76.7(4) . 2_666 ?
O11 Ba1 O4 101.9(4) 6 2_656 ?
O3 Ba1 O4 160.5(4) . 2_656 ?
O7 Ba1 O4 74.2(4) . 2_656 ?
O8 Ba1 O4 68.8(4) 2_666 2_656 ?
O11 Ba1 O1 75.9(4) 6 1_545 ?
O3 Ba1 O1 79.8(4) . 1_545 ?
O7 Ba1 O1 118.6(4) . 1_545 ?
O8 Ba1 O1 163.7(4) 2_666 1_545 ?
O4 Ba1 O1 119.0(4) 2_656 1_545 ?
O11 Ba1 O10 130.1(4) 6 . ?
O3 Ba1 O10 126.4(4) . . ?
O7 Ba1 O10 62.6(4) . . ?
O8 Ba1 O10 127.7(4) 2_666 . ?
O4 Ba1 O10 69.6(4) 2_656 . ?
O1 Ba1 O10 67.9(3) 1_545 . ?
O11 Ba1 O3 46.1(4) 6 1_545 ?
O3 Ba1 O3 117.0(5) . 1_545 ?
O7 Ba1 O3 140.1(4) . 1_545 ?
O8 Ba1 O3 107.9(4) 2_666 1_545 ?
O4 Ba1 O3 71.2(4) 2_656 1_545 ?
O1 Ba1 O3 64.8(3) 1_545 1_545 ?
O10 Ba1 O3 86.8(3) . 1_545 ?
O11 Ba1 O12 125.3(4) 6 . ?
O3 Ba1 O12 63.2(4) . . ?
O7 Ba1 O12 64.7(4) . . ?
O8 Ba1 O12 126.0(4) 2_666 . ?
O4 Ba1 O12 128.2(4) 2_656 . ?
O1 Ba1 O12 62.4(3) 1_545 . ?
O10 Ba1 O12 64.2(4) . . ?
O3 Ba1 O12 126.0(3) 1_545 . ?
O11 Ba1 B4 21.8(5) 6 6 ?
O3 Ba1 B4 97.4(5) . 6 ?
O7 Ba1 B4 158.8(5) . 6 ?
O8 Ba1 B4 94.6(5) 2_666 6 ?
O4 Ba1 B4 84.6(5) 2_656 6 ?
O1 Ba1 B4 72.9(4) 1_545 6 ?
O10 Ba1 B4 111.5(5) . 6 ?
O3 Ba1 B4 25.0(4) 1_545 6 ?
O12 Ba1 B4 133.2(4) . 6 ?
O11 Ba1 Zn2 66.8(3) 6 1_545 ?
O3 Ba1 Zn2 109.7(3) . 1_545 ?
O7 Ba1 Zn2 126.3(3) . 1_545 ?
O8 Ba1 Zn2 141.2(3) 2_666 1_545 ?
O4 Ba1 Zn2 86.8(3) 2_656 1_545 ?
O1 Ba1 Zn2 35.2(2) 1_545 1_545 ?
O10 Ba1 Zn2 63.8(2) . 1_545 ?
O3 Ba1 Zn2 33.7(2) 1_545 1_545 ?
O12 Ba1 Zn2 92.8(3) . 1_545 ?
B4 Ba1 Zn2 52.0(4) 6 1_545 ?
O11 Ba1 B4 67.4(5) 6 2_656 ?
O3 Ba1 B4 91.5(5) . 2_656 ?
O7 Ba1 B4 98.1(5) . 2_656 ?
O8 Ba1 B4 21.8(5) 2_666 2_656 ?
O4 Ba1 B4 70.4(5) 2_656 2_656 ?
O1 Ba1 B4 143.3(4) 1_545 2_656 ?
O10 Ba1 B4 139.0(5) . 2_656 ?
O3 Ba1 B4 88.7(4) 1_545 2_656 ?
O12 Ba1 B4 143.0(5) . 2_656 ?
B4 Ba1 B4 73.0(6) 6 2_656 ?
Zn2 Ba1 B4 122.3(4) 1_545 2_656 ?
O12 Ba2 O12 179.999(1) 7_556 . ?
O12 Ba2 O1 107.5(4) 7_556 1_545 ?
O12 Ba2 O1 72.5(4) . 1_545 ?
O12 Ba2 O1 72.5(4) 7_556 7_566 ?
O12 Ba2 O1 107.5(4) . 7_566 ?
O1 Ba2 O1 180.0(5) 1_545 7_566 ?
O12 Ba2 O10 76.5(4) 7_556 7_556 ?
O12 Ba2 O10 103.5(4) . 7_556 ?
O1 Ba2 O10 105.5(4) 1_545 7_556 ?
O1 Ba2 O10 74.5(4) 7_566 7_556 ?
O12 Ba2 O10 103.5(4) 7_556 . ?
O12 Ba2 O10 76.5(4) . . ?
O1 Ba2 O10 74.5(4) 1_545 . ?
O1 Ba2 O10 105.5(4) 7_566 . ?
O10 Ba2 O10 179.999(3) 7_556 . ?
O12 Ba2 O5 46.7(4) 7_556 1_545 ?
O12 Ba2 O5 133.3(4) . 1_545 ?
O1 Ba2 O5 69.3(3) 1_545 1_545 ?
O1 Ba2 O5 110.7(3) 7_566 1_545 ?
O10 Ba2 O5 63.3(3) 7_556 1_545 ?
O10 Ba2 O5 116.7(3) . 1_545 ?
O12 Ba2 O5 133.3(4) 7_556 7_566 ?
O12 Ba2 O5 46.7(4) . 7_566 ?
O1 Ba2 O5 110.7(3) 1_545 7_566 ?
O1 Ba2 O5 69.3(3) 7_566 7_566 ?
O10 Ba2 O5 116.7(3) 7_556 7_566 ?
O10 Ba2 O5 63.3(3) . 7_566 ?
O5 Ba2 O5 179.998(2) 1_545 7_566 ?
O12 Ba2 B3 23.7(5) 7_556 7_556 ?
O12 Ba2 B3 156.3(5) . 7_556 ?
O1 Ba2 B3 85.4(5) 1_545 7_556 ?
O1 Ba2 B3 94.6(5) 7_566 7_556 ?
O10 Ba2 B3 73.9(4) 7_556 7_556 ?
O10 Ba2 B3 106.1(4) . 7_556 ?
O5 Ba2 B3 24.4(4) 1_545 7_556 ?
O5 Ba2 B3 155.6(4) 7_566 7_556 ?
O12 Ba2 B3 156.3(5) 7_556 . ?
O12 Ba2 B3 23.7(5) . . ?
O1 Ba2 B3 94.6(5) 1_545 . ?
O1 Ba2 B3 85.4(5) 7_566 . ?
O10 Ba2 B3 106.1(4) 7_556 . ?
O10 Ba2 B3 73.9(4) . . ?
O5 Ba2 B3 155.6(4) 1_545 . ?
O5 Ba2 B3 24.4(4) 7_566 . ?
B3 Ba2 B3 179.999(1) 7_556 . ?
O12 Ba2 B1 106.4(4) 7_556 1_545 ?
O12 Ba2 B1 73.6(4) . 1_545 ?
O1 Ba2 B1 24.5(4) 1_545 1_545 ?
O1 Ba2 B1 155.5(4) 7_566 1_545 ?
O10 Ba2 B1 81.5(4) 7_556 1_545 ?
O10 Ba2 B1 98.5(4) . 1_545 ?
O5 Ba2 B1 60.4(4) 1_545 1_545 ?
O5 Ba2 B1 119.6(4) 7_566 1_545 ?
B3 Ba2 B1 82.7(5) 7_556 1_545 ?
B3 Ba2 B1 97.3(5) . 1_545 ?
O12 Ba2 B1 73.6(4) 7_556 7_566 ?
O12 Ba2 B1 106.4(4) . 7_566 ?
O1 Ba2 B1 155.5(4) 1_545 7_566 ?
O1 Ba2 B1 24.5(4) 7_566 7_566 ?
O10 Ba2 B1 98.5(4) 7_556 7_566 ?
O10 Ba2 B1 81.5(4) . 7_566 ?
O5 Ba2 B1 119.6(4) 1_545 7_566 ?
O5 Ba2 B1 60.4(4) 7_566 7_566 ?
B3 Ba2 B1 97.3(5) 7_556 7_566 ?
B3 Ba2 B1 82.7(5) . 7_566 ?
B1 Ba2 B1 180.0(6) 1_545 7_566 ?
O5 Zn1 O6 120.1(5) . . ?
O5 Zn1 O6 100.7(5) . 4 ?
O6 Zn1 O6 110.6(3) . 4 ?
O5 Zn1 O9 114.1(5) . . ?
O6 Zn1 O9 103.9(5) . . ?
O6 Zn1 O9 106.9(5) 4 . ?
O3 Zn2 O12 107.1(6) . . ?
O3 Zn2 O1 116.9(6) . . ?
O12 Zn2 O1 106.8(6) . . ?
O3 Zn2 O9 110.4(6) . . ?
O12 Zn2 O9 104.4(6) . . ?
O1 Zn2 O9 110.4(5) . . ?
O3 Zn2 Ba1 68.8(4) . 1_565 ?
O12 Zn2 Ba1 90.9(4) . 1_565 ?
O1 Zn2 Ba1 59.1(3) . 1_565 ?
O9 Zn2 Ba1 163.9(4) . 1_565 ?
O3 Zn2 Ba1 47.4(4) . . ?
O12 Zn2 Ba1 66.3(4) . . ?
O1 Zn2 Ba1 151.8(3) . . ?
O9 Zn2 Ba1 97.7(4) . . ?
Ba1 Zn2 Ba1 93.07(9) 1_565 . ?
O3 Zn2 Ba2 120.0(4) . . ?
O12 Zn2 Ba2 39.6(4) . . ?
O1 Zn2 Ba2 120.2(4) . . ?
O9 Zn2 Ba2 64.8(4) . . ?
Ba1 Zn2 Ba2 130.28(8) 1_565 . ?
Ba1 Zn2 Ba2 73.14(8) . . ?
O3 Zn2 Ba2 142.1(4) . 1_565 ?
O12 Zn2 Ba2 67.1(4) . 1_565 ?
O1 Zn2 Ba2 42.0(3) . 1_565 ?
O9 Zn2 Ba2 107.2(4) . 1_565 ?
Ba1 Zn2 Ba2 73.75(8) 1_565 1_565 ?
Ba1 Zn2 Ba2 131.19(8) . 1_565 ?
Ba2 Zn2 Ba2 80.46(8) . 1_565 ?
O11 Zn3 O8 117.0(6) . . ?
O11 Zn3 O4 109.6(6) . . ?
O8 Zn3 O4 104.9(6) . . ?
O11 Zn3 O2 108.3(6) . . ?
O8 Zn3 O2 119.5(6) . . ?
O4 Zn3 O2 94.7(5) . . ?
O11 Zn3 Pb2 100.9(4) . . ?
O8 Zn3 Pb2 140.4(4) . . ?
O4 Zn3 Pb2 47.8(4) . . ?
O2 Zn3 Pb2 51.9(4) . . ?
O11 Zn3 Ba1 110.2(4) . 2_646 ?
O8 Zn3 Ba1 43.5(5) . 2_646 ?
O4 Zn3 Ba1 67.1(4) . 2_646 ?
O2 Zn3 Ba1 141.0(4) . 2_646 ?
Pb2 Zn3 Ba1 114.03(9) . 2_646 ?
O11 Zn3 Ba1 32.1(4) . 6_556 ?
O8 Zn3 Ba1 85.4(4) . 6_556 ?
O4 Zn3 Ba1 127.4(4) . 6_556 ?
O2 Zn3 Ba1 125.1(4) . 6_556 ?
Pb2 Zn3 Ba1 132.99(8) . 6_556 ?
Ba1 Zn3 Ba1 91.72(7) 2_646 6_556 ?
O11 Zn3 Ba1 65.9(4) . 2_656 ?
O8 Zn3 Ba1 121.0(5) . 2_656 ?
O4 Zn3 Ba1 44.0(3) . 2_656 ?
O2 Zn3 Ba1 112.8(4) . 2_656 ?
Pb2 Zn3 Ba1 63.34(7) . 2_656 ?
Ba1 Zn3 Ba1 78.64(9) 2_646 2_656 ?
Ba1 Zn3 Ba1 86.12(7) 6_556 2_656 ?
O9 B1 O1 119.3(16) 1_565 . ?
O9 B1 O6 121.9(16) 1_565 4 ?
O1 B1 O6 118.9(15) . 4 ?
O9 B1 Ba2 87.6(11) 1_565 1_565 ?
O1 B1 Ba2 55.9(8) . 1_565 ?
O6 B1 Ba2 124.8(11) 4 1_565 ?
O7 B2 O2 124.1(16) . 1_565 ?
O7 B2 O4 119.4(16) . 2_666 ?
O2 B2 O4 116.5(16) 1_565 2_666 ?
O5 B3 O12 117.9(18) 7_566 . ?
O5 B3 O10 124.3(18) 7_566 1_565 ?
O12 B3 O10 117.7(18) . 1_565 ?
O5 B3 Ba2 71.9(10) 7_566 . ?
O12 B3 Ba2 51.2(10) . . ?
O10 B3 Ba2 154.1(13) 1_565 . ?
O5 B3 Ba2 123.0(14) 7_566 1_565 ?
O12 B3 Ba2 90.9(11) . 1_565 ?
O10 B3 Ba2 56.4(9) 1_565 1_565 ?
Ba2 B3 Ba2 98.3(6) . 1_565 ?
O8 B4 O11 122(2) 1_565 . ?
O8 B4 O3 123.9(18) 1_565 6_566 ?
O11 B4 O3 113.8(18) . 6_566 ?
O8 B4 Ba1 158.9(15) 1_565 6_556 ?
O11 B4 Ba1 43.2(9) . 6_556 ?
O3 B4 Ba1 72.8(11) 6_566 6_556 ?
O8 B4 Ba1 53.2(11) 1_565 2_656 ?
O11 B4 Ba1 90.3(12) . 2_656 ?
O3 B4 Ba1 129.5(12) 6_566 2_656 ?
Ba1 B4 Ba1 107.0(6) 6_556 2_656 ?
B1 O1 Zn2 129.0(10) . . ?
B1 O1 Ba2 99.6(10) . 1_565 ?
Zn2 O1 Ba2 109.6(5) . 1_565 ?
B1 O1 Ba1 128.9(11) . 1_565 ?
Zn2 O1 Ba1 85.7(4) . 1_565 ?
Ba2 O1 Ba1 101.0(3) 1_565 1_565 ?
B2 O2 Zn3 117.8(11) 1_545 . ?
B2 O2 Pb2 89.3(10) 1_545 . ?
Zn3 O2 Pb2 90.2(4) . . ?
B2 O2 Pb1 113.6(10) 1_545 . ?
Zn3 O2 Pb1 128.5(5) . . ?
Pb2 O2 Pb1 89.8(4) . . ?
B4 O3 Zn2 123.2(12) 6_565 . ?
B4 O3 Ba1 136.5(11) 6_565 . ?
Zn2 O3 Ba1 99.7(5) . . ?
B4 O3 Ba1 82.3(11) 6_565 1_565 ?
Zn2 O3 Ba1 77.5(4) . 1_565 ?
Ba1 O3 Ba1 117.0(5) . 1_565 ?
B2 O4 Zn3 127.8(11) 2_646 . ?
B2 O4 Pb2 95.5(10) 2_646 . ?
Zn3 O4 Pb2 94.6(5) . . ?
B2 O4 Ba1 123.6(11) 2_646 2_656 ?
Zn3 O4 Ba1 106.9(5) . 2_656 ?
Pb2 O4 Ba1 92.4(4) . 2_656 ?
B3 O5 Zn1 123.1(12) 7_566 . ?
B3 O5 Pb1 122.3(12) 7_566 7_566 ?
Zn1 O5 Pb1 108.4(5) . 7_566 ?
B3 O5 Ba2 83.7(11) 7_566 1_565 ?
Zn1 O5 Ba2 115.6(5) . 1_565 ?
Pb1 O5 Ba2 97.0(4) 7_566 1_565 ?
B1 O6 Zn1 122.2(11) 4_545 . ?
B1 O6 Zn1 115.6(10) 4_545 4_545 ?
Zn1 O6 Zn1 112.4(6) . 4_545 ?
B2 O7 Pb1 124.4(11) . . ?
B2 O7 Pb2 99.7(11) . . ?
Pb1 O7 Pb2 98.1(5) . . ?
B2 O7 Ba1 120.3(11) . . ?
Pb1 O7 Ba1 111.4(5) . . ?
Pb2 O7 Ba1 91.3(4) . . ?
B4 O8 Zn3 123.1(14) 1_545 . ?
B4 O8 Ba1 105.0(13) 1_545 2_646 ?
Zn3 O8 Ba1 108.4(7) . 2_646 ?
B1 O9 Zn1 133.0(12) 1_545 . ?
B1 O9 Zn2 122.4(11) 1_545 . ?
Zn1 O9 Zn2 103.3(6) . . ?
B3 O10 Pb1 127.0(12) 1_545 . ?
B3 O10 Ba2 99.0(11) 1_545 . ?
Pb1 O10 Ba2 113.4(6) . . ?
B3 O10 Ba1 118.1(13) 1_545 . ?
Pb1 O10 Ba1 99.7(4) . . ?
Ba2 O10 Ba1 95.8(4) . . ?
B4 O11 Zn3 120.4(13) . . ?
B4 O11 Ba1 115.1(12) . 6_556 ?
Zn3 O11 Ba1 124.3(6) . 6_556 ?
B3 O12 Zn2 136.7(14) . . ?
B3 O12 Ba2 105.1(12) . . ?
Zn2 O12 Ba2 112.5(6) . . ?
B3 O12 Ba1 117.4(12) . . ?
Zn2 O12 Ba1 80.3(5) . . ?
Ba2 O12 Ba1 95.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         4.801
_refine_diff_density_min         -3.328
_refine_diff_density_rms         0.551
####################################################################### 
# 
# 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 1949369'
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            BaZn2B2O6
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Ba O6 Zn2'
_chemical_formula_weight         385.70

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'
Ba Ba -0.3244 2.2819 '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)/n  '

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

_cell_length_a                   10.216(3)
_cell_length_b                   4.9556(13)
_cell_length_c                   12.161(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.368(13)
_cell_angle_gamma                90.00
_cell_volume                     573.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2607
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    15.054
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3009
_exptl_absorpt_correction_T_max  0.5082
_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            7671
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1317
_reflns_number_gt                1105
_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)+(0.0233P)²+0.0478P] 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       0.00138(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1317
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Ba1 Ba -0.06276(3) 1.03981(6) 0.15909(2) 0.01248(11) Uani 1 1 d . . .
Zn1 Zn 0.29038(5) 1.05281(11) 0.17903(4) 0.01196(14) Uani 1 1 d . . .
Zn2 Zn -0.13976(5) 1.10355(11) 0.44900(4) 0.01312(15) Uani 1 1 d . . .
B1 B 0.1814(5) 0.5737(11) 0.0678(4) 0.0135(11) Uani 1 1 d . . .
B2 B -0.0590(5) 0.5811(11) 0.3587(4) 0.0133(11) Uani 1 1 d . . .
O1 O 0.2260(4) 0.4203(6) 0.1702(3) 0.0197(8) Uani 1 1 d . . .
O2 O -0.0297(3) 0.8484(6) 0.3954(2) 0.0139(7) Uani 1 1 d . . .
O3 O 0.1832(3) 0.4691(6) -0.0366(3) 0.0137(7) Uani 1 1 d . . .
O4 O 0.1377(3) 0.8331(6) 0.0726(2) 0.0126(7) Uani 1 1 d . . .
O5 O 0.4762(3) 0.9611(6) 0.1932(3) 0.0198(8) Uani 1 1 d . . .
O6 O -0.1710(3) 0.4483(6) 0.3699(3) 0.0182(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O6 2.651(3) 2_455 ?
Ba1 O5 2.686(3) 2 ?
Ba1 O4 2.711(3) 3_575 ?
Ba1 O4 2.814(3) . ?
Ba1 O3 2.885(3) 3_575 ?
Ba1 O2 2.927(3) . ?
Ba1 O3 2.959(3) 3_565 ?
Ba1 B1 3.211(5) 3_575 ?
Ba1 O5 3.328(3) 2_545 ?
Ba1 Zn2 3.5675(9) 2_445 ?
Ba1 Zn1 3.6675(9) 2_545 ?
Ba1 Zn1 3.7536(9) 2 ?
Zn1 O5 1.898(3) . ?
Zn1 O1 1.926(3) 1_565 ?
Zn1 O4 1.956(3) . ?
Zn1 O1 2.011(3) 2 ?
Zn1 Ba1 3.6675(9) 2 ?
Zn1 Ba1 3.7536(9) 2_545 ?
Zn1 Ba1 3.9444(11) 3_575 ?
Zn2 O3 1.914(3) 4_576 ?
Zn2 O6 1.929(3) 1_565 ?
Zn2 O2 1.955(3) . ?
Zn2 O2 2.060(3) 3_576 ?
Zn2 Zn2 2.8573(12) 3_576 ?
Zn2 Ba1 3.5674(9) 2_455 ?
Zn2 Ba1 3.9821(9) 2_445 ?
B1 O4 1.369(6) . ?
B1 O3 1.377(6) . ?
B1 O1 1.387(6) . ?
B1 Ba1 3.211(5) 3_575 ?
B2 O5 1.361(6) 2_545 ?
B2 O6 1.370(6) . ?
B2 O2 1.395(6) . ?
O1 Zn1 1.926(3) 1_545 ?
O1 Zn1 2.011(3) 2_545 ?
O2 Zn2 2.060(3) 3_576 ?
O3 Zn2 1.914(3) 4_675 ?
O3 Ba1 2.885(3) 3_575 ?
O3 Ba1 2.959(3) 3_565 ?
O4 Ba1 2.711(3) 3_575 ?
O5 B2 1.361(6) 2 ?
O5 Ba1 2.686(3) 2_545 ?
O5 Ba1 3.328(3) 2 ?
O6 Zn2 1.929(3) 1_545 ?
O6 Ba1 2.651(3) 2_445 ?

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
O6 Ba1 O5 107.07(10) 2_455 2 ?
O6 Ba1 O4 90.80(9) 2_455 3_575 ?
O5 Ba1 O4 114.47(10) 2 3_575 ?
O6 Ba1 O4 137.64(9) 2_455 . ?
O5 Ba1 O4 115.24(9) 2 . ?
O4 Ba1 O4 70.38(10) 3_575 . ?
O6 Ba1 O3 81.48(9) 2_455 3_575 ?
O5 Ba1 O3 70.37(10) 2 3_575 ?
O4 Ba1 O3 50.31(8) 3_575 3_575 ?
O4 Ba1 O3 110.21(9) . 3_575 ?
O6 Ba1 O2 79.70(9) 2_455 . ?
O5 Ba1 O2 72.71(10) 2 . ?
O4 Ba1 O2 169.65(9) 3_575 . ?
O4 Ba1 O2 114.19(8) . . ?
O3 Ba1 O2 130.96(8) 3_575 . ?
O6 Ba1 O3 64.48(9) 2_455 3_565 ?
O5 Ba1 O3 167.04(9) 2 3_565 ?
O4 Ba1 O3 76.50(9) 3_575 3_565 ?
O4 Ba1 O3 74.16(9) . 3_565 ?
O3 Ba1 O3 115.99(10) 3_575 3_565 ?
O2 Ba1 O3 95.53(8) . 3_565 ?
O6 Ba1 B1 86.54(12) 2_455 3_575 ?
O5 Ba1 B1 92.32(12) 2 3_575 ?
O4 Ba1 B1 24.94(11) 3_575 3_575 ?
O4 Ba1 B1 89.67(11) . 3_575 ?
O3 Ba1 B1 25.39(11) 3_575 3_575 ?
O2 Ba1 B1 155.41(12) . 3_575 ?
O3 Ba1 B1 96.78(11) 3_565 3_575 ?
O6 Ba1 O5 88.98(9) 2_455 2_545 ?
O5 Ba1 O5 110.53(11) 2 2_545 ?
O4 Ba1 O5 132.86(9) 3_575 2_545 ?
O4 Ba1 O5 78.58(8) . 2_545 ?
O3 Ba1 O5 170.15(8) 3_575 2_545 ?
O2 Ba1 O5 43.75(8) . 2_545 ?
O3 Ba1 O5 61.15(8) 3_565 2_545 ?
B1 Ba1 O5 157.02(11) 3_575 2_545 ?
O6 Ba1 Zn2 32.04(7) 2_455 2_445 ?
O5 Ba1 Zn2 138.26(7) 2 2_445 ?
O4 Ba1 Zn2 82.99(7) 3_575 2_445 ?
O4 Ba1 Zn2 106.25(6) . 2_445 ?
O3 Ba1 Zn2 100.10(6) 3_575 2_445 ?
O2 Ba1 Zn2 86.77(6) . 2_445 ?
O3 Ba1 Zn2 32.43(6) 3_565 2_445 ?
B1 Ba1 Zn2 92.32(9) 3_575 2_445 ?
O5 Ba1 Zn2 72.53(6) 2_545 2_445 ?
O6 Ba1 Zn1 119.99(7) 2_455 2_545 ?
O5 Ba1 Zn1 98.75(8) 2 2_545 ?
O4 Ba1 Zn1 125.62(6) 3_575 2_545 ?
O4 Ba1 Zn1 56.50(6) . 2_545 ?
O3 Ba1 Zn1 158.40(6) 3_575 2_545 ?
O2 Ba1 Zn1 57.73(6) . 2_545 ?
O3 Ba1 Zn1 78.72(6) 3_565 2_545 ?
B1 Ba1 Zn1 145.97(10) 3_575 2_545 ?
O5 Ba1 Zn1 31.01(6) 2_545 2_545 ?
Zn2 Ba1 Zn1 100.19(2) 2_445 2_545 ?
O6 Ba1 Zn1 135.58(7) 2_455 2 ?
O5 Ba1 Zn1 28.62(7) 2 2 ?
O4 Ba1 Zn1 105.20(7) 3_575 2 ?
O4 Ba1 Zn1 86.64(6) . 2 ?
O3 Ba1 Zn1 78.14(6) 3_575 2 ?
O2 Ba1 Zn1 84.61(6) . 2 ?
O3 Ba1 Zn1 159.06(6) 3_565 2 ?
B1 Ba1 Zn1 91.28(10) 3_575 2 ?
O5 Ba1 Zn1 107.47(6) 2_545 2 ?
Zn2 Ba1 Zn1 166.630(15) 2_445 2 ?
Zn1 Ba1 Zn1 83.78(2) 2_545 2 ?
O5 Zn1 O1 122.79(15) . 1_565 ?
O5 Zn1 O4 117.20(14) . . ?
O1 Zn1 O4 108.39(13) 1_565 . ?
O5 Zn1 O1 104.59(14) . 2 ?
O1 Zn1 O1 102.68(9) 1_565 2 ?
O4 Zn1 O1 96.35(12) . 2 ?
O5 Zn1 Ba1 64.58(11) . 2 ?
O1 Zn1 Ba1 65.47(10) 1_565 2 ?
O4 Zn1 Ba1 171.13(9) . 2 ?
O1 Zn1 Ba1 91.39(9) 2 2 ?
O5 Zn1 Ba1 42.65(9) . 2_545 ?
O1 Zn1 Ba1 147.42(10) 1_565 2_545 ?
O4 Zn1 Ba1 103.31(9) . 2_545 ?
O1 Zn1 Ba1 65.96(10) 2 2_545 ?
Ba1 Zn1 Ba1 83.78(2) 2 2_545 ?
O5 Zn1 Ba1 104.88(11) . 3_575 ?
O1 Zn1 Ba1 89.55(9) 1_565 3_575 ?
O4 Zn1 Ba1 38.73(8) . 3_575 ?
O1 Zn1 Ba1 134.37(10) 2 3_575 ?
Ba1 Zn1 Ba1 132.840(17) 2 3_575 ?
Ba1 Zn1 Ba1 120.712(18) 2_545 3_575 ?
O3 Zn2 O6 102.81(13) 4_576 1_565 ?
O3 Zn2 O2 125.92(13) 4_576 . ?
O6 Zn2 O2 114.68(14) 1_565 . ?
O3 Zn2 O2 116.31(12) 4_576 3_576 ?
O6 Zn2 O2 106.65(13) 1_565 3_576 ?
O2 Zn2 O2 89.31(12) . 3_576 ?
O3 Zn2 Zn2 136.14(10) 4_576 3_576 ?
O6 Zn2 Zn2 119.50(10) 1_565 3_576 ?
O2 Zn2 Zn2 46.14(9) . 3_576 ?
O2 Zn2 Zn2 43.17(8) 3_576 3_576 ?
O3 Zn2 Ba1 56.01(9) 4_576 2_455 ?
O6 Zn2 Ba1 46.80(10) 1_565 2_455 ?
O2 Zn2 Ba1 141.76(9) . 2_455 ?
O2 Zn2 Ba1 125.88(9) 3_576 2_455 ?
Zn2 Zn2 Ba1 163.75(3) 3_576 2_455 ?
O3 Zn2 Ba1 42.72(9) 4_576 2_445 ?
O6 Zn2 Ba1 119.27(10) 1_565 2_445 ?
O2 Zn2 Ba1 84.19(9) . 2_445 ?
O2 Zn2 Ba1 131.98(9) 3_576 2_445 ?
Zn2 Zn2 Ba1 114.40(3) 3_576 2_445 ?
Ba1 Zn2 Ba1 81.85(2) 2_455 2_445 ?
O4 B1 O3 120.5(4) . . ?
O4 B1 O1 118.8(4) . . ?
O3 B1 O1 120.7(4) . . ?
O4 B1 Ba1 56.6(2) . 3_575 ?
O3 B1 Ba1 63.9(2) . 3_575 ?
O1 B1 Ba1 175.0(3) . 3_575 ?
O5 B2 O6 121.2(4) 2_545 . ?
O5 B2 O2 117.8(4) 2_545 . ?
O6 B2 O2 120.9(4) . . ?
B1 O1 Zn1 124.2(3) . 1_545 ?
B1 O1 Zn1 122.1(3) . 2_545 ?
Zn1 O1 Zn1 113.44(14) 1_545 2_545 ?
B2 O2 Zn2 129.7(3) . . ?
B2 O2 Zn2 114.5(3) . 3_576 ?
Zn2 O2 Zn2 90.69(12) . 3_576 ?
B2 O2 Ba1 93.4(2) . . ?
Zn2 O2 Ba1 104.06(12) . . ?
Zn2 O2 Ba1 128.47(13) 3_576 . ?
B1 O3 Zn2 119.0(3) . 4_675 ?
B1 O3 Ba1 90.7(3) . 3_575 ?
Zn2 O3 Ba1 110.53(13) 4_675 3_575 ?
B1 O3 Ba1 130.0(3) . 3_565 ?
Zn2 O3 Ba1 91.55(11) 4_675 3_565 ?
Ba1 O3 Ba1 115.99(10) 3_575 3_565 ?
B1 O4 Zn1 110.9(3) . . ?
B1 O4 Ba1 98.4(3) . 3_575 ?
Zn1 O4 Ba1 114.43(13) . 3_575 ?
B1 O4 Ba1 130.6(3) . . ?
Zn1 O4 Ba1 93.63(11) . . ?
Ba1 O4 Ba1 109.62(10) 3_575 . ?
B2 O5 Zn1 128.5(3) 2 . ?
B2 O5 Ba1 122.8(3) 2 2_545 ?
Zn1 O5 Ba1 108.73(13) . 2_545 ?
B2 O5 Ba1 77.7(3) 2 2 ?
Zn1 O5 Ba1 84.42(11) . 2 ?
Ba1 O5 Ba1 110.53(11) 2_545 2 ?
B2 O6 Zn2 118.8(3) . 1_545 ?
B2 O6 Ba1 139.4(3) . 2_445 ?
Zn2 O6 Ba1 101.15(13) 1_545 2_445 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.194
