# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_222
_database_code_depnum_ccdc_archive 'CCDC 1509349'
_audit_update_record             
;
2016-10-11 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 Ba3 F O8 Zn'
_chemical_formula_weight         656.82

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'
F F 0.0171 0.0103 '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)/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                   15.179(4)
_cell_length_b                   7.0064(18)
_cell_length_c                   8.763(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.148(19)
_cell_angle_gamma                90.00
_cell_volume                     917.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2003
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    15.321
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1792
_exptl_absorpt_correction_T_max  0.3889
_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            7986
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2102
_reflns_number_gt                1720
_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)+(0.0292P)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       0.00262(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2102
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Ba1 Ba 0.42783(3) 0.86072(6) 0.15298(5) 0.01565(12) Uani 1 1 d . . .
Ba2 Ba 0.71784(3) 0.86879(6) 0.20302(5) 0.01501(13) Uani 1 1 d . . .
Ba3 Ba 0.13282(3) 0.83309(6) 0.07556(5) 0.01636(13) Uani 1 1 d . . .
Zn1 Zn 0.89652(6) 0.89497(11) 0.53963(9) 0.0154(2) Uani 1 1 d . . .
B1 B 0.5816(6) 0.8866(11) 0.4573(9) 0.0157(16) Uani 1 1 d . . .
B2 B 0.9610(6) 0.9012(10) 0.2500(9) 0.0141(16) Uani 1 1 d . . .
B3 B 0.7120(6) 1.0764(11) 0.5934(9) 0.0165(17) Uani 1 1 d . . .
O1 O 0.9448(3) 0.6471(6) 0.5918(5) 0.0167(11) Uani 1 1 d . . .
O2 O 0.5763(3) 0.9799(7) 0.3209(5) 0.0212(11) Uani 1 1 d . . .
O3 O 0.9499(3) 1.1014(7) 0.6743(5) 0.0190(11) Uani 1 1 d . . .
O4 O 0.8928(3) 0.9556(7) 0.3209(5) 0.0179(11) Uani 1 1 d . . .
O5 O 0.3716(3) 1.0131(7) 0.4065(5) 0.0204(11) Uani 1 1 d . . .
O6 O 0.5509(4) 0.7902(7) -0.0212(6) 0.0251(13) Uani 1 1 d . . .
O7 O 0.7718(4) 0.9675(8) 0.5342(6) 0.0269(12) Uani 1 1 d . . .
O8 O 0.7262(4) 1.2487(7) 0.1533(6) 0.0302(14) Uani 1 1 d . . .
F1 F 0.2634(3) 1.0698(6) 0.0956(4) 0.0242(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O2 2.603(5) . ?
Ba1 O6 2.659(5) . ?
Ba1 O2 2.680(5) 2_645 ?
Ba1 O5 2.734(5) . ?
Ba1 O6 2.748(5) 3_675 ?
Ba1 F1 2.861(5) . ?
Ba1 O8 3.219(6) 2_645 ?
Ba1 O6 3.299(5) 4_576 ?
Ba1 O8 3.323(6) 3_675 ?
Ba1 B3 3.362(9) 3_676 ?
Ba1 B3 3.394(8) 2_645 ?
Ba1 B1 3.456(8) 2_645 ?
Ba2 O2 2.659(5) . ?
Ba2 O8 2.704(5) . ?
Ba2 F1 2.716(4) 3_675 ?
Ba2 F1 2.722(4) 2_645 ?
Ba2 O4 2.743(5) . ?
Ba2 O5 2.918(5) 2_645 ?
Ba2 O7 2.956(5) . ?
Ba2 O6 2.972(6) . ?
Ba2 O7 2.973(6) 4_575 ?
Ba2 B1 3.247(8) 4_575 ?
Ba2 B3 3.260(8) 4_575 ?
Ba2 B1 3.298(8) . ?
Ba3 F1 2.566(4) . ?
Ba3 O3 2.750(5) 3_676 ?
Ba3 O1 2.787(5) 2_655 ?
Ba3 O3 2.835(5) 2_645 ?
Ba3 O4 2.845(5) 2_645 ?
Ba3 O1 2.885(5) 4_475 ?
Ba3 O8 2.964(6) 2_645 ?
Ba3 O7 3.174(6) 2_645 ?
Ba3 O8 3.232(6) 3_675 ?
Ba3 Zn1 3.2375(12) 2_645 ?
Ba3 B2 3.282(9) 1_455 ?
Ba3 B3 3.458(8) 3_676 ?
Zn1 O1 1.909(5) . ?
Zn1 O3 1.951(5) . ?
Zn1 O7 1.953(5) . ?
Zn1 O4 1.954(5) . ?
Zn1 Ba3 3.2375(12) 2_655 ?
Zn1 Ba2 3.7670(12) 4_576 ?
Zn1 Ba3 3.8886(13) 4_676 ?
Zn1 Ba3 3.9660(12) 3_676 ?
B1 O6 1.348(9) 4_576 ?
B1 O2 1.352(9) . ?
B1 O5 1.457(9) 3_676 ?
B1 Ba2 3.247(8) 4_576 ?
B1 Ba1 3.456(8) 2_655 ?
B2 O4 1.352(10) . ?
B2 O3 1.397(9) 3_776 ?
B2 O1 1.406(9) 4_575 ?
B2 Ba3 3.282(9) 1_655 ?
B3 O8 1.336(9) 4_586 ?
B3 O7 1.356(9) . ?
B3 O5 1.416(10) 3_676 ?
B3 Ba2 3.260(8) 4_576 ?
B3 Ba1 3.362(9) 3_676 ?
B3 Ba1 3.394(8) 2_655 ?
B3 Ba3 3.458(8) 3_676 ?
O1 B2 1.406(9) 4_576 ?
O1 Ba3 2.787(5) 2_645 ?
O1 Ba3 2.885(5) 4_676 ?
O2 Ba1 2.680(5) 2_655 ?
O3 B2 1.397(9) 3_776 ?
O3 Ba3 2.750(5) 3_676 ?
O3 Ba3 2.835(5) 2_655 ?
O4 Ba3 2.845(5) 2_655 ?
O5 B3 1.416(10) 3_676 ?
O5 B1 1.457(9) 3_676 ?
O5 Ba2 2.918(5) 2_655 ?
O6 B1 1.348(9) 4_575 ?
O6 Ba1 2.748(5) 3_675 ?
O6 Ba1 3.299(5) 4_575 ?
O7 Ba2 2.973(6) 4_576 ?
O7 Ba3 3.174(6) 2_655 ?
O8 B3 1.336(9) 4_585 ?
O8 Ba3 2.964(6) 2_655 ?
O8 Ba1 3.219(6) 2_655 ?
O8 Ba3 3.232(6) 3_675 ?
O8 Ba1 3.323(6) 3_675 ?
F1 Ba2 2.716(4) 3_675 ?
F1 Ba2 2.722(4) 2_655 ?

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 Ba1 O6 76.00(16) . . ?
O2 Ba1 O2 107.59(13) . 2_645 ?
O6 Ba1 O2 83.89(16) . 2_645 ?
O2 Ba1 O5 77.20(15) . . ?
O6 Ba1 O5 152.97(16) . . ?
O2 Ba1 O5 107.70(15) 2_645 . ?
O2 Ba1 O6 78.34(16) . 3_675 ?
O6 Ba1 O6 77.15(17) . 3_675 ?
O2 Ba1 O6 158.19(15) 2_645 3_675 ?
O5 Ba1 O6 94.04(15) . 3_675 ?
O2 Ba1 F1 125.24(14) . . ?
O6 Ba1 F1 132.35(14) . . ?
O2 Ba1 F1 119.46(14) 2_645 . ?
O5 Ba1 F1 63.59(13) . . ?
O6 Ba1 F1 68.53(14) 3_675 . ?
O2 Ba1 O8 114.65(14) . 2_645 ?
O6 Ba1 O8 155.03(14) . 2_645 ?
O2 Ba1 O8 71.45(14) 2_645 2_645 ?
O5 Ba1 O8 46.12(14) . 2_645 ?
O6 Ba1 O8 126.06(14) 3_675 2_645 ?
F1 Ba1 O8 61.66(13) . 2_645 ?
O2 Ba1 O6 46.48(14) . 4_576 ?
O6 Ba1 O6 95.12(15) . 4_576 ?
O2 Ba1 O6 67.98(13) 2_645 4_576 ?
O5 Ba1 O6 68.42(14) . 4_576 ?
O6 Ba1 O6 123.95(13) 3_675 4_576 ?
F1 Ba1 O6 131.28(12) . 4_576 ?
O8 Ba1 O6 79.55(14) 2_645 4_576 ?
O2 Ba1 O8 161.16(14) . 3_675 ?
O6 Ba1 O8 87.64(15) . 3_675 ?
O2 Ba1 O8 79.37(13) 2_645 3_675 ?
O5 Ba1 O8 118.07(14) . 3_675 ?
O6 Ba1 O8 89.08(14) 3_675 3_675 ?
F1 Ba1 O8 60.56(12) . 3_675 ?
O8 Ba1 O8 84.09(13) 2_645 3_675 ?
O6 Ba1 O8 146.68(13) 4_576 3_675 ?
O2 Ba1 B3 99.73(18) . 3_676 ?
O6 Ba1 B3 173.35(17) . 3_676 ?
O2 Ba1 B3 92.69(17) 2_645 3_676 ?
O5 Ba1 B3 24.16(16) . 3_676 ?
O6 Ba1 B3 107.20(17) 3_675 3_676 ?
F1 Ba1 B3 54.28(16) . 3_676 ?
O8 Ba1 B3 23.29(16) 2_645 3_676 ?
O6 Ba1 B3 78.30(17) 4_576 3_676 ?
O8 Ba1 B3 97.35(17) 3_675 3_676 ?
O2 Ba1 B3 158.46(19) . 2_645 ?
O6 Ba1 B3 87.12(19) . 2_645 ?
O2 Ba1 B3 56.53(17) 2_645 2_645 ?
O5 Ba1 B3 119.76(19) . 2_645 ?
O6 Ba1 B3 111.20(17) 3_675 2_645 ?
F1 Ba1 B3 76.12(17) . 2_645 ?
O8 Ba1 B3 76.20(17) 2_645 2_645 ?
O6 Ba1 B3 123.91(16) 4_576 2_645 ?
O8 Ba1 B3 22.90(16) 3_675 2_645 ?
B3 Ba1 B3 95.8(2) 3_676 2_645 ?
O2 Ba1 B1 117.10(18) . 2_645 ?
O6 Ba1 B1 70.10(18) . 2_645 ?
O2 Ba1 B1 20.97(16) 2_645 2_645 ?
O5 Ba1 B1 126.81(17) . 2_645 ?
O6 Ba1 B1 137.76(16) 3_675 2_645 ?
F1 Ba1 B1 116.81(16) . 2_645 ?
O8 Ba1 B1 85.11(16) 2_645 2_645 ?
O6 Ba1 B1 85.59(16) 4_576 2_645 ?
O8 Ba1 B1 64.14(16) 3_675 2_645 ?
B3 Ba1 B1 108.11(19) 3_676 2_645 ?
B3 Ba1 B1 42.9(2) 2_645 2_645 ?
O2 Ba2 O8 80.69(16) . . ?
O2 Ba2 F1 123.85(14) . 3_675 ?
O8 Ba2 F1 70.91(14) . 3_675 ?
O2 Ba2 F1 88.45(14) . 2_645 ?
O8 Ba2 F1 149.29(14) . 2_645 ?
F1 Ba2 F1 136.88(10) 3_675 2_645 ?
O2 Ba2 O4 125.71(14) . . ?
O8 Ba2 O4 76.86(16) . . ?
F1 Ba2 O4 93.94(14) 3_675 . ?
F1 Ba2 O4 86.71(14) 2_645 . ?
O2 Ba2 O5 90.97(15) . 2_645 ?
O8 Ba2 O5 145.08(15) . 2_645 ?
F1 Ba2 O5 86.57(12) 3_675 2_645 ?
F1 Ba2 O5 62.96(13) 2_645 2_645 ?
O4 Ba2 O5 132.59(14) . 2_645 ?
O2 Ba2 O7 69.69(14) . . ?
O8 Ba2 O7 85.13(16) . . ?
F1 Ba2 O7 148.33(14) 3_675 . ?
F1 Ba2 O7 64.16(14) 2_645 . ?
O4 Ba2 O7 59.73(14) . . ?
O5 Ba2 O7 123.73(14) 2_645 . ?
O2 Ba2 O6 70.00(14) . . ?
O8 Ba2 O6 97.72(16) . . ?
F1 Ba2 O6 67.31(14) 3_675 . ?
F1 Ba2 O6 105.42(14) 2_645 . ?
O4 Ba2 O6 161.15(14) . . ?
O5 Ba2 O6 48.02(14) 2_645 . ?
O7 Ba2 O6 138.52(14) . . ?
O2 Ba2 O7 137.52(15) . 4_575 ?
O8 Ba2 O7 132.48(15) . 4_575 ?
F1 Ba2 O7 63.98(13) 3_675 4_575 ?
F1 Ba2 O7 72.90(13) 2_645 4_575 ?
O4 Ba2 O7 91.72(14) . 4_575 ?
O5 Ba2 O7 46.56(14) 2_645 4_575 ?
O7 Ba2 O7 128.41(16) . 4_575 ?
O6 Ba2 O7 78.56(14) . 4_575 ?
O2 Ba2 B1 87.44(19) . 4_575 ?
O8 Ba2 B1 118.55(18) . 4_575 ?
F1 Ba2 B1 67.11(16) 3_675 4_575 ?
F1 Ba2 B1 89.29(17) 2_645 4_575 ?
O4 Ba2 B1 146.42(18) . 4_575 ?
O5 Ba2 B1 26.67(16) 2_645 4_575 ?
O7 Ba2 B1 144.49(18) . 4_575 ?
O6 Ba2 B1 24.53(17) . 4_575 ?
O7 Ba2 B1 55.41(18) 4_575 4_575 ?
O2 Ba2 B3 114.4(2) . 4_575 ?
O8 Ba2 B3 153.38(18) . 4_575 ?
F1 Ba2 B3 82.52(16) 3_675 4_575 ?
F1 Ba2 B3 56.56(16) 2_645 4_575 ?
O4 Ba2 B3 107.30(19) . 4_575 ?
O5 Ba2 B3 25.74(18) 2_645 4_575 ?
O7 Ba2 B3 120.11(17) . 4_575 ?
O6 Ba2 B3 69.65(17) . 4_575 ?
O7 Ba2 B3 24.58(17) 4_575 4_575 ?
B1 Ba2 B3 45.3(2) 4_575 4_575 ?
O2 Ba2 B1 23.21(17) . . ?
O8 Ba2 B1 97.14(18) . . ?
F1 Ba2 B1 146.05(18) 3_675 . ?
F1 Ba2 B1 66.27(17) 2_645 . ?
O4 Ba2 B1 114.69(17) . . ?
O5 Ba2 B1 86.78(17) 2_645 . ?
O7 Ba2 B1 54.97(18) . . ?
O6 Ba2 B1 83.73(18) . . ?
O7 Ba2 B1 128.79(17) 4_575 . ?
B1 Ba2 B1 93.8(2) 4_575 . ?
B3 Ba2 B1 104.3(2) 4_575 . ?
F1 Ba3 O3 107.05(14) . 3_676 ?
F1 Ba3 O1 77.05(14) . 2_655 ?
O3 Ba3 O1 94.44(14) 3_676 2_655 ?
F1 Ba3 O3 130.89(13) . 2_645 ?
O3 Ba3 O3 120.58(18) 3_676 2_645 ?
O1 Ba3 O3 87.52(13) 2_655 2_645 ?
F1 Ba3 O4 136.58(14) . 2_645 ?
O3 Ba3 O4 78.09(14) 3_676 2_645 ?
O1 Ba3 O4 146.35(15) 2_655 2_645 ?
O3 Ba3 O4 69.33(13) 2_645 2_645 ?
F1 Ba3 O1 136.39(14) . 4_475 ?
O3 Ba3 O1 50.07(13) 3_676 4_475 ?
O1 Ba3 O1 69.98(16) 2_655 4_475 ?
O3 Ba3 O1 76.01(14) 2_645 4_475 ?
O4 Ba3 O1 80.62(14) 2_645 4_475 ?
F1 Ba3 O8 68.54(14) . 2_645 ?
O3 Ba3 O8 76.18(15) 3_676 2_645 ?
O1 Ba3 O8 139.28(14) 2_655 2_645 ?
O3 Ba3 O8 131.60(14) 2_645 2_645 ?
O4 Ba3 O8 71.28(14) 2_645 2_645 ?
O1 Ba3 O8 123.44(14) 4_475 2_645 ?
F1 Ba3 O7 98.87(14) . 2_645 ?
O3 Ba3 O7 132.31(14) 3_676 2_645 ?
O1 Ba3 O7 130.59(13) 2_655 2_645 ?
O3 Ba3 O7 57.83(14) 2_645 2_645 ?
O4 Ba3 O7 56.07(14) 2_645 2_645 ?
O1 Ba3 O7 124.18(13) 4_475 2_645 ?
O8 Ba3 O7 77.19(14) 2_645 2_645 ?
F1 Ba3 O8 64.48(14) . 3_675 ?
O3 Ba3 O8 165.84(15) 3_676 3_675 ?
O1 Ba3 O8 94.50(14) 2_655 3_675 ?
O3 Ba3 O8 70.79(14) 2_645 3_675 ?
O4 Ba3 O8 100.13(14) 2_645 3_675 ?
O1 Ba3 O8 143.90(13) 4_475 3_675 ?
O8 Ba3 O8 89.90(15) 2_645 3_675 ?
O7 Ba3 O8 44.06(13) 2_645 3_675 ?
F1 Ba3 Zn1 134.12(10) . 2_645 ?
O3 Ba3 Zn1 110.47(11) 3_676 2_645 ?
O1 Ba3 Zn1 124.20(10) 2_655 2_645 ?
O3 Ba3 Zn1 36.72(10) 2_645 2_645 ?
O4 Ba3 Zn1 36.77(9) 2_645 2_645 ?
O1 Ba3 Zn1 88.75(9) 4_475 2_645 ?
O8 Ba3 Zn1 95.80(10) 2_645 2_645 ?
O7 Ba3 Zn1 35.45(10) 2_645 2_645 ?
O8 Ba3 Zn1 73.03(9) 3_675 2_645 ?
F1 Ba3 B2 122.80(16) . 1_455 ?
O3 Ba3 B2 24.83(16) 3_676 1_455 ?
O1 Ba3 B2 80.40(16) 2_655 1_455 ?
O3 Ba3 B2 99.36(17) 2_645 1_455 ?
O4 Ba3 B2 79.75(16) 2_645 1_455 ?
O1 Ba3 B2 25.33(15) 4_475 1_455 ?
O8 Ba3 B2 100.17(17) 2_645 1_455 ?
O7 Ba3 B2 134.50(16) 2_645 1_455 ?
O8 Ba3 B2 169.22(17) 3_675 1_455 ?
Zn1 Ba3 B2 101.89(13) 2_645 1_455 ?
F1 Ba3 B3 54.58(16) . 3_676 ?
O3 Ba3 B3 68.90(19) 3_676 3_676 ?
O1 Ba3 B3 117.32(16) 2_655 3_676 ?
O3 Ba3 B3 153.70(16) 2_645 3_676 ?
O4 Ba3 B3 90.81(16) 2_645 3_676 ?
O1 Ba3 B3 118.89(17) 4_475 3_676 ?
O8 Ba3 B3 22.35(16) 2_645 3_676 ?
O7 Ba3 B3 97.04(17) 2_645 3_676 ?
O8 Ba3 B3 97.21(18) 3_675 3_676 ?
Zn1 Ba3 B3 118.12(13) 2_645 3_676 ?
B2 Ba3 B3 93.6(2) 1_455 3_676 ?
O1 Zn1 O3 115.4(2) . . ?
O1 Zn1 O7 124.9(2) . . ?
O3 Zn1 O7 96.9(2) . . ?
O1 Zn1 O4 112.1(2) . . ?
O3 Zn1 O4 111.7(2) . . ?
O7 Zn1 O4 93.4(2) . . ?
O1 Zn1 Ba3 164.38(16) . 2_655 ?
O3 Zn1 Ba3 60.35(15) . 2_655 ?
O7 Zn1 Ba3 70.50(17) . 2_655 ?
O4 Zn1 Ba3 60.62(14) . 2_655 ?
O1 Zn1 Ba2 74.62(16) . 4_576 ?
O3 Zn1 Ba2 112.59(15) . 4_576 ?
O7 Zn1 Ba2 51.46(17) . 4_576 ?
O4 Zn1 Ba2 125.54(15) . 4_576 ?
Ba3 Zn1 Ba2 120.99(3) 2_655 4_576 ?
O1 Zn1 Ba3 45.32(16) . 4_676 ?
O3 Zn1 Ba3 88.66(15) . 4_676 ?
O7 Zn1 Ba3 170.22(17) . 4_676 ?
O4 Zn1 Ba3 92.03(15) . 4_676 ?
Ba3 Zn1 Ba3 119.28(3) 2_655 4_676 ?
Ba2 Zn1 Ba3 118.90(3) 4_576 4_676 ?
O1 Zn1 Ba3 109.24(14) . 3_676 ?
O3 Zn1 Ba3 39.32(15) . 3_676 ?
O7 Zn1 Ba3 69.02(15) . 3_676 ?
O4 Zn1 Ba3 137.84(14) . 3_676 ?
Ba3 Zn1 Ba3 77.28(2) 2_655 3_676 ?
Ba2 Zn1 Ba3 73.52(2) 4_576 3_676 ?
Ba3 Zn1 Ba3 111.64(3) 4_676 3_676 ?
O6 B1 O2 126.8(7) 4_576 . ?
O6 B1 O5 117.3(6) 4_576 3_676 ?
O2 B1 O5 115.8(6) . 3_676 ?
O6 B1 Ba2 66.2(4) 4_576 4_576 ?
O2 B1 Ba2 141.7(5) . 4_576 ?
O5 B1 Ba2 64.0(4) 3_676 4_576 ?
O6 B1 Ba2 109.4(5) 4_576 . ?
O2 B1 Ba2 50.8(4) . . ?
O5 B1 Ba2 107.4(4) 3_676 . ?
Ba2 B1 Ba2 91.5(2) 4_576 . ?
O6 B1 Ba1 157.5(6) 4_576 2_655 ?
O2 B1 Ba1 45.2(3) . 2_655 ?
O5 B1 Ba1 75.9(4) 3_676 2_655 ?
Ba2 B1 Ba1 134.9(3) 4_576 2_655 ?
Ba2 B1 Ba1 81.23(18) . 2_655 ?
O4 B2 O3 122.7(6) . 3_776 ?
O4 B2 O1 120.4(6) . 4_575 ?
O3 B2 O1 116.8(7) 3_776 4_575 ?
O4 B2 Ba3 172.0(5) . 1_655 ?
O3 B2 Ba3 55.7(4) 3_776 1_655 ?
O1 B2 Ba3 61.3(4) 4_575 1_655 ?
O8 B3 O7 126.5(8) 4_586 . ?
O8 B3 O5 119.2(7) 4_586 3_676 ?
O7 B3 O5 114.2(6) . 3_676 ?
O8 B3 Ba2 140.2(5) 4_586 4_576 ?
O7 B3 Ba2 65.7(4) . 4_576 ?
O5 B3 Ba2 63.5(4) 3_676 4_576 ?
O8 B3 Ba1 72.3(4) 4_586 3_676 ?
O7 B3 Ba1 150.4(5) . 3_676 ?
O5 B3 Ba1 52.2(3) 3_676 3_676 ?
Ba2 B3 Ba1 85.30(19) 4_576 3_676 ?
O8 B3 Ba1 75.6(4) 4_586 2_655 ?
O7 B3 Ba1 118.2(5) . 2_655 ?
O5 B3 Ba1 78.5(4) 3_676 2_655 ?
Ba2 B3 Ba1 136.9(3) 4_576 2_655 ?
Ba1 B3 Ba1 86.9(2) 3_676 2_655 ?
O8 B3 Ba3 57.6(4) 4_586 3_676 ?
O7 B3 Ba3 91.2(4) . 3_676 ?
O5 B3 Ba3 124.0(4) 3_676 3_676 ?
Ba2 B3 Ba3 87.09(18) 4_576 3_676 ?
Ba1 B3 Ba3 80.65(17) 3_676 3_676 ?
Ba1 B3 Ba3 133.1(2) 2_655 3_676 ?
B2 O1 Zn1 116.6(4) 4_576 . ?
B2 O1 Ba3 108.2(4) 4_576 2_645 ?
Zn1 O1 Ba3 118.9(2) . 2_645 ?
B2 O1 Ba3 93.3(4) 4_576 4_676 ?
Zn1 O1 Ba3 106.6(2) . 4_676 ?
Ba3 O1 Ba3 110.02(16) 2_645 4_676 ?
B1 O2 Ba1 104.8(4) . . ?
B1 O2 Ba2 106.0(4) . . ?
Ba1 O2 Ba2 111.40(17) . . ?
B1 O2 Ba1 113.9(4) . 2_655 ?
Ba1 O2 Ba1 109.67(17) . 2_655 ?
Ba2 O2 Ba1 110.94(18) . 2_655 ?
B2 O3 Zn1 122.8(4) 3_776 . ?
B2 O3 Ba3 99.4(4) 3_776 3_676 ?
Zn1 O3 Ba3 114.0(2) . 3_676 ?
B2 O3 Ba3 129.3(4) 3_776 2_655 ?
Zn1 O3 Ba3 82.93(16) . 2_655 ?
Ba3 O3 Ba3 108.52(17) 3_676 2_655 ?
B2 O4 Zn1 119.8(4) . . ?
B2 O4 Ba2 122.2(4) . . ?
Zn1 O4 Ba2 100.4(2) . . ?
B2 O4 Ba3 124.6(4) . 2_655 ?
Zn1 O4 Ba3 82.61(16) . 2_655 ?
Ba2 O4 Ba3 98.54(15) . 2_655 ?
B3 O5 B1 121.4(5) 3_676 3_676 ?
B3 O5 Ba1 103.6(4) 3_676 . ?
B1 O5 Ba1 132.6(4) 3_676 . ?
B3 O5 Ba2 90.8(4) 3_676 2_655 ?
B1 O5 Ba2 89.4(4) 3_676 2_655 ?
Ba1 O5 Ba2 105.07(16) . 2_655 ?
B1 O6 Ba1 123.1(5) 4_575 . ?
B1 O6 Ba1 133.6(5) 4_575 3_675 ?
Ba1 O6 Ba1 102.85(17) . 3_675 ?
B1 O6 Ba2 89.3(4) 4_575 . ?
Ba1 O6 Ba2 100.92(16) . . ?
Ba1 O6 Ba2 87.90(15) 3_675 . ?
B1 O6 Ba1 75.0(4) 4_575 4_575 ?
Ba1 O6 Ba1 102.03(17) . 4_575 ?
Ba1 O6 Ba1 90.70(14) 3_675 4_575 ?
Ba2 O6 Ba1 156.74(19) . 4_575 ?
B3 O7 Zn1 148.0(5) . . ?
B3 O7 Ba2 114.8(4) . . ?
Zn1 O7 Ba2 93.59(18) . . ?
B3 O7 Ba2 89.7(4) . 4_576 ?
Zn1 O7 Ba2 97.6(2) . 4_576 ?
Ba2 O7 Ba2 104.49(16) . 4_576 ?
B3 O7 Ba3 91.9(4) . 2_655 ?
Zn1 O7 Ba3 74.05(16) . 2_655 ?
Ba2 O7 Ba3 87.33(14) . 2_655 ?
Ba2 O7 Ba3 166.1(2) 4_576 2_655 ?
B3 O8 Ba2 163.3(5) 4_585 . ?
B3 O8 Ba3 100.1(4) 4_585 2_655 ?
Ba2 O8 Ba3 96.60(16) . 2_655 ?
B3 O8 Ba1 84.4(5) 4_585 2_655 ?
Ba2 O8 Ba1 95.52(16) . 2_655 ?
Ba3 O8 Ba1 91.01(15) 2_655 2_655 ?
B3 O8 Ba3 89.8(4) 4_585 3_675 ?
Ba2 O8 Ba3 88.87(15) . 3_675 ?
Ba3 O8 Ba3 93.96(16) 2_655 3_675 ?
Ba1 O8 Ba3 172.95(19) 2_655 3_675 ?
B3 O8 Ba1 81.5(4) 4_585 3_675 ?
Ba2 O8 Ba1 81.77(14) . 3_675 ?
Ba3 O8 Ba1 177.9(2) 2_655 3_675 ?
Ba1 O8 Ba1 90.54(15) 2_655 3_675 ?
Ba3 O8 Ba1 84.63(13) 3_675 3_675 ?
Ba3 F1 Ba2 104.32(14) . 3_675 ?
Ba3 F1 Ba2 122.22(17) . 2_655 ?
Ba2 F1 Ba2 119.07(15) 3_675 2_655 ?
Ba3 F1 Ba1 108.70(15) . . ?
Ba2 F1 Ba1 90.80(13) 3_675 . ?
Ba2 F1 Ba1 106.95(14) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.269
####################################################################### 
# 
# 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_222
_database_code_depnum_ccdc_archive 'CCDC 1509350'
_audit_update_record             
;
2016-10-11 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B4 Ba4 F2 O11 Zn2'
_chemical_formula_weight         937.34

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'
F F 0.0171 0.0103 '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   '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                   20.394(12)
_cell_length_b                   4.998(3)
_cell_length_c                   13.068(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.594(6)
_cell_angle_gamma                90.00
_cell_volume                     1330.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2262
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    15.272
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1115
_exptl_absorpt_correction_T_max  0.1872
_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            3799
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.53
_reflns_number_total             1531
_reflns_number_gt                1412
_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    '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)+(0.0122P)²+3.0058P] 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       0.00118(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1531
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.340974(11) 0.22137(5) 0.073511(18) 0.01049(9) Uani 1 1 d . . .
Ba2 Ba 0.453470(12) 0.24590(4) 0.384794(19) 0.01085(9) Uani 1 1 d . . .
Zn1 Zn 0.19935(2) 0.18573(9) 0.21995(3) 0.00980(12) Uani 1 1 d . . .
B1 B 0.2086(2) 0.7000(8) 0.1009(3) 0.0103(8) Uani 1 1 d . . .
B2 B 0.0627(2) 0.2445(8) 0.2728(4) 0.0111(9) Uani 1 1 d . . .
O1 O 0.33577(14) 0.3033(6) 0.4676(2) 0.0147(6) Uani 1 1 d . . .
O2 O 0.43326(13) -0.0001(5) 0.1983(2) 0.0161(6) Uani 1 1 d . . .
O3 O 0.11446(13) 0.0717(5) 0.2605(2) 0.0139(6) Uani 1 1 d . . .
O4 O 0.25485(13) 0.3628(5) 0.3292(2) 0.0119(6) Uani 1 1 d . . .
O5 O 0.5000 0.6182(8) 0.2500 0.0125(8) Uani 1 2 d S . .
O6 O 0.21821(13) 0.4252(5) 0.1073(2) 0.0131(6) Uani 1 1 d . . .
F1 F 0.45061(13) 0.2526(4) -0.0285(2) 0.0177(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
Ba1 F1 2.659(3) . ?
Ba1 O2 2.674(3) . ?
Ba1 O6 2.705(3) 7 ?
Ba1 O1 2.749(3) 6_565 ?
Ba1 O6 2.757(3) . ?
Ba1 O3 2.901(3) 4 ?
Ba1 O1 2.965(3) 6 ?
Ba1 O4 2.979(3) 4_545 ?
Ba1 B1 3.231(5) 7 ?
Ba1 Zn1 3.5408(16) . ?
Ba1 Zn1 3.6809(15) 4 ?
Ba1 Zn1 3.913(2) 7 ?
Ba2 F1 2.650(3) 2_655 ?
Ba2 O1 2.693(3) . ?
Ba2 F1 2.739(3) 6_556 ?
Ba2 O2 2.744(3) . ?
Ba2 F1 2.753(3) 6_566 ?
Ba2 O5 2.760(3) . ?
Ba2 O3 2.817(3) 4 ?
Ba2 O2 2.873(3) 2_655 ?
Ba2 B2 3.241(5) 4 ?
Ba2 B2 3.251(4) 4_545 ?
Ba2 B1 3.326(5) 4_545 ?
Ba2 Ba2 4.0766(19) 2_655 ?
Zn1 O3 1.920(3) . ?
Zn1 O6 1.949(3) . ?
Zn1 O4 1.986(3) 4_545 ?
Zn1 O4 1.989(3) . ?
Zn1 Ba1 3.6809(15) 4_545 ?
Zn1 Ba1 3.913(2) 7 ?
Zn1 Ba1 3.9153(16) 4 ?
B1 O1 1.346(5) 4 ?
B1 O6 1.390(5) . ?
B1 O4 1.411(5) 4 ?
B1 Ba1 3.231(5) 7 ?
B1 Ba2 3.326(5) 4 ?
B2 O2 1.332(5) 4 ?
B2 O3 1.379(5) . ?
B2 O5 1.445(5) 3_445 ?
B2 Ba2 3.241(5) 4_545 ?
B2 Ba2 3.251(4) 4 ?
O1 B1 1.346(5) 4_545 ?
O1 Ba1 2.749(3) 6_566 ?
O1 Ba1 2.965(3) 6_556 ?
O2 B2 1.332(5) 4_545 ?
O2 Ba2 2.873(3) 2_655 ?
O3 Ba2 2.817(3) 4_545 ?
O3 Ba1 2.901(3) 4_545 ?
O4 B1 1.411(5) 4_545 ?
O4 Zn1 1.986(3) 4 ?
O4 Ba1 2.979(3) 4 ?
O5 B2 1.445(5) 3 ?
O5 B2 1.445(5) 4 ?
O5 Ba2 2.760(3) 2_655 ?
O6 Ba1 2.705(3) 7 ?
F1 Ba2 2.650(3) 2_655 ?
F1 Ba2 2.739(3) 6 ?
F1 Ba2 2.753(3) 6_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
F1 Ba1 O2 75.24(9) . . ?
F1 Ba1 O6 85.99(9) . 7 ?
O2 Ba1 O6 133.99(9) . 7 ?
F1 Ba1 O1 73.22(8) . 6_565 ?
O2 Ba1 O1 132.45(9) . 6_565 ?
O6 Ba1 O1 77.81(9) 7 6_565 ?
F1 Ba1 O6 148.09(7) . . ?
O2 Ba1 O6 132.43(8) . . ?
O6 Ba1 O6 82.37(9) 7 . ?
O1 Ba1 O6 75.32(8) 6_565 . ?
F1 Ba1 O3 95.58(8) . 4 ?
O2 Ba1 O3 66.79(9) . 4 ?
O6 Ba1 O3 158.23(8) 7 4 ?
O1 Ba1 O3 81.86(9) 6_565 4 ?
O6 Ba1 O3 85.03(8) . 4 ?
F1 Ba1 O1 80.28(8) . 6 ?
O2 Ba1 O1 85.85(9) . 6 ?
O6 Ba1 O1 49.29(8) 7 6 ?
O1 Ba1 O1 122.00(11) 6_565 6 ?
O6 Ba1 O1 112.83(8) . 6 ?
O3 Ba1 O1 152.38(8) 4 6 ?
F1 Ba1 O4 146.31(7) . 4_545 ?
O2 Ba1 O4 87.01(9) . 4_545 ?
O6 Ba1 O4 86.24(8) 7 4_545 ?
O1 Ba1 O4 136.36(8) 6_565 4_545 ?
O6 Ba1 O4 62.35(8) . 4_545 ?
O3 Ba1 O4 103.50(8) 4 4_545 ?
O1 Ba1 O4 69.91(8) 6 4_545 ?
F1 Ba1 B1 85.86(10) . 7 ?
O2 Ba1 B1 110.44(10) . 7 ?
O6 Ba1 B1 25.12(9) 7 7 ?
O1 Ba1 B1 101.81(11) 6_565 7 ?
O6 Ba1 B1 95.54(10) . 7 ?
O3 Ba1 B1 176.32(10) 4 7 ?
O1 Ba1 B1 24.62(10) 6 7 ?
O4 Ba1 B1 73.66(10) 4_545 7 ?
F1 Ba1 Zn1 177.35(6) . . ?
O2 Ba1 Zn1 102.62(7) . . ?
O6 Ba1 Zn1 96.65(7) 7 . ?
O1 Ba1 Zn1 107.55(7) 6_565 . ?
O6 Ba1 Zn1 33.19(6) . . ?
O3 Ba1 Zn1 82.06(6) 4 . ?
O1 Ba1 Zn1 101.23(6) 6 . ?
O4 Ba1 Zn1 34.11(5) 4_545 . ?
B1 Ba1 Zn1 96.42(9) 7 . ?
F1 Ba1 Zn1 123.47(5) . 4 ?
O2 Ba1 Zn1 89.33(7) . 4 ?
O6 Ba1 Zn1 134.87(6) 7 4 ?
O1 Ba1 Zn1 79.59(7) 6_565 4 ?
O6 Ba1 Zn1 54.20(5) . 4 ?
O3 Ba1 Zn1 31.14(6) 4 4 ?
O1 Ba1 Zn1 153.57(6) 6 4 ?
O4 Ba1 Zn1 83.90(6) 4_545 4 ?
B1 Ba1 Zn1 148.76(8) 7 4 ?
Zn1 Ba1 Zn1 54.59(2) . 4 ?
F1 Ba1 Zn1 69.26(6) . 7 ?
O2 Ba1 Zn1 139.26(6) . 7 ?
O6 Ba1 Zn1 27.19(6) 7 7 ?
O1 Ba1 Zn1 53.32(6) 6_565 7 ?
O6 Ba1 Zn1 87.76(6) . 7 ?
O3 Ba1 Zn1 134.90(6) 4 7 ?
O1 Ba1 Zn1 69.28(6) 6 7 ?
O4 Ba1 Zn1 112.14(6) 4_545 7 ?
B1 Ba1 Zn1 48.78(8) 7 7 ?
Zn1 Ba1 Zn1 113.28(3) . 7 ?
Zn1 Ba1 Zn1 126.85(3) 4 7 ?
F1 Ba2 O1 110.89(9) 2_655 . ?
F1 Ba2 F1 75.35(8) 2_655 6_556 ?
O1 Ba2 F1 83.95(8) . 6_556 ?
F1 Ba2 O2 135.35(8) 2_655 . ?
O1 Ba2 O2 107.70(9) . . ?
F1 Ba2 O2 87.40(9) 6_556 . ?
F1 Ba2 F1 74.07(8) 2_655 6_566 ?
O1 Ba2 F1 72.64(8) . 6_566 ?
F1 Ba2 F1 131.06(11) 6_556 6_566 ?
O2 Ba2 F1 140.22(8) . 6_566 ?
F1 Ba2 O5 100.35(6) 2_655 . ?
O1 Ba2 O5 121.55(8) . . ?
F1 Ba2 O5 153.10(8) 6_556 . ?
O2 Ba2 O5 77.14(8) . . ?
F1 Ba2 O5 70.30(9) 6_566 . ?
F1 Ba2 O3 142.66(8) 2_655 4 ?
O1 Ba2 O3 77.84(9) . 4 ?
F1 Ba2 O3 141.77(8) 6_556 4 ?
O2 Ba2 O3 67.10(9) . 4 ?
F1 Ba2 O3 74.47(8) 6_566 4 ?
O5 Ba2 O3 49.68(6) . 4 ?
F1 Ba2 O2 72.11(8) 2_655 2_655 ?
O1 Ba2 O2 160.76(8) . 2_655 ?
F1 Ba2 O2 78.43(8) 6_556 2_655 ?
O2 Ba2 O2 64.12(10) . 2_655 ?
F1 Ba2 O2 125.29(8) 6_566 2_655 ?
O5 Ba2 O2 75.04(8) . 2_655 ?
O3 Ba2 O2 111.83(8) 4 2_655 ?
F1 Ba2 B2 119.44(10) 2_655 4 ?
O1 Ba2 B2 96.12(11) . 4 ?
F1 Ba2 B2 163.57(10) 6_556 4 ?
O2 Ba2 B2 76.89(10) . 4 ?
F1 Ba2 B2 63.76(10) 6_566 4 ?
O5 Ba2 B2 26.35(9) . 4 ?
O3 Ba2 B2 25.09(10) 4 4 ?
O2 Ba2 B2 98.60(11) 2_655 4 ?
F1 Ba2 B2 120.61(10) 2_655 4_545 ?
O1 Ba2 B2 105.67(11) . 4_545 ?
F1 Ba2 B2 63.74(10) 6_556 4_545 ?
O2 Ba2 B2 23.81(10) . 4_545 ?
F1 Ba2 B2 163.60(10) 6_566 4_545 ?
O5 Ba2 B2 98.24(11) . 4_545 ?
O3 Ba2 B2 89.18(10) 4 4_545 ?
O2 Ba2 B2 59.40(10) 2_655 4_545 ?
B2 Ba2 B2 100.69(14) 4 4_545 ?
F1 Ba2 B1 131.64(10) 2_655 4_545 ?
O1 Ba2 B1 22.90(10) . 4_545 ?
F1 Ba2 B1 82.77(9) 6_556 4_545 ?
O2 Ba2 B1 84.80(10) . 4_545 ?
F1 Ba2 B1 90.01(9) 6_566 4_545 ?
O5 Ba2 B1 116.97(8) . 4_545 ?
O3 Ba2 B1 67.56(10) 4 4_545 ?
O2 Ba2 B1 144.06(9) 2_655 4_545 ?
B2 Ba2 B1 90.91(11) 4 4_545 ?
B2 Ba2 B1 84.83(11) 4_545 4_545 ?
F1 Ba2 Ba2 104.76(7) 2_655 2_655 ?
O1 Ba2 Ba2 143.69(6) . 2_655 ?
F1 Ba2 Ba2 112.15(6) 6_556 2_655 ?
O2 Ba2 Ba2 44.73(6) . 2_655 ?
F1 Ba2 Ba2 112.03(6) 6_566 2_655 ?
O5 Ba2 Ba2 42.40(6) . 2_655 ?
O3 Ba2 Ba2 69.60(6) 4 2_655 ?
O2 Ba2 Ba2 42.24(6) 2_655 2_655 ?
B2 Ba2 Ba2 59.25(9) 4 2_655 ?
B2 Ba2 Ba2 59.36(9) 4_545 2_655 ?
B1 Ba2 Ba2 123.45(8) 4_545 2_655 ?
O3 Zn1 O6 127.03(11) . . ?
O3 Zn1 O4 106.92(12) . 4_545 ?
O6 Zn1 O4 98.21(12) . 4_545 ?
O3 Zn1 O4 115.14(12) . . ?
O6 Zn1 O4 98.26(12) . . ?
O4 Zn1 O4 109.45(8) 4_545 . ?
O3 Zn1 Ba1 158.74(8) . . ?
O6 Zn1 Ba1 50.74(8) . . ?
O4 Zn1 Ba1 57.25(8) 4_545 . ?
O4 Zn1 Ba1 85.06(9) . . ?
O3 Zn1 Ba1 51.40(8) . 4_545 ?
O6 Zn1 Ba1 177.87(8) . 4_545 ?
O4 Zn1 Ba1 81.29(9) 4_545 4_545 ?
O4 Zn1 Ba1 83.85(9) . 4_545 ?
Ba1 Zn1 Ba1 130.00(2) . 4_545 ?
O3 Zn1 Ba1 98.84(8) . 7 ?
O6 Zn1 Ba1 39.36(8) . 7 ?
O4 Zn1 Ba1 81.98(8) 4_545 7 ?
O4 Zn1 Ba1 137.58(8) . 7 ?
Ba1 Zn1 Ba1 66.72(3) . 7 ?
Ba1 Zn1 Ba1 138.54(2) 4_545 7 ?
O3 Zn1 Ba1 78.03(9) . 4 ?
O6 Zn1 Ba1 98.96(9) . 4 ?
O4 Zn1 Ba1 153.53(8) 4_545 4 ?
O4 Zn1 Ba1 48.04(8) . 4 ?
Ba1 Zn1 Ba1 122.69(2) . 4 ?
Ba1 Zn1 Ba1 82.23(5) 4_545 4 ?
Ba1 Zn1 Ba1 123.58(3) 7 4 ?
O1 B1 O6 120.5(4) 4 . ?
O1 B1 O4 121.9(3) 4 4 ?
O6 B1 O4 117.5(4) . 4 ?
O1 B1 Ba1 66.5(2) 4 7 ?
O6 B1 Ba1 55.74(19) . 7 ?
O4 B1 Ba1 166.3(3) 4 7 ?
O1 B1 Ba2 51.1(2) 4 4 ?
O6 B1 Ba2 101.7(2) . 4 ?
O4 B1 Ba2 114.9(3) 4 4 ?
Ba1 B1 Ba2 78.75(10) 7 4 ?
O2 B2 O3 126.6(4) 4 . ?
O2 B2 O5 121.3(4) 4 3_445 ?
O3 B2 O5 112.2(3) . 3_445 ?
O2 B2 Ba2 156.9(3) 4 4_545 ?
O3 B2 Ba2 60.03(19) . 4_545 ?
O5 B2 Ba2 57.94(17) 3_445 4_545 ?
O2 B2 Ba2 56.2(2) 4 4 ?
O3 B2 Ba2 117.7(3) . 4 ?
O5 B2 Ba2 98.2(2) 3_445 4 ?
Ba2 B2 Ba2 100.69(14) 4_545 4 ?
B1 O1 Ba2 106.0(3) 4_545 . ?
B1 O1 Ba1 132.5(3) 4_545 6_566 ?
Ba2 O1 Ba1 106.24(10) . 6_566 ?
B1 O1 Ba1 88.9(2) 4_545 6_556 ?
Ba2 O1 Ba1 94.56(9) . 6_556 ?
Ba1 O1 Ba1 122.00(11) 6_566 6_556 ?
B2 O2 Ba1 127.0(3) 4_545 . ?
B2 O2 Ba2 99.9(2) 4_545 . ?
Ba1 O2 Ba2 115.42(10) . . ?
B2 O2 Ba2 118.5(3) 4_545 2_655 ?
Ba1 O2 Ba2 98.52(9) . 2_655 ?
Ba2 O2 Ba2 93.03(9) . 2_655 ?
B2 O3 Zn1 123.4(3) . . ?
B2 O3 Ba2 94.9(2) . 4_545 ?
Zn1 O3 Ba2 114.05(12) . 4_545 ?
B2 O3 Ba1 120.4(2) . 4_545 ?
Zn1 O3 Ba1 97.45(10) . 4_545 ?
Ba2 O3 Ba1 106.44(10) 4_545 4_545 ?
B1 O4 Zn1 115.8(2) 4_545 4 ?
B1 O4 Zn1 118.4(2) 4_545 . ?
Zn1 O4 Zn1 112.96(13) 4 . ?
B1 O4 Ba1 114.1(2) 4_545 4 ?
Zn1 O4 Ba1 88.64(10) 4 4 ?
Zn1 O4 Ba1 102.18(11) . 4 ?
B2 O5 B2 128.2(4) 3 4 ?
B2 O5 Ba2 95.7(2) 3 2_655 ?
B2 O5 Ba2 119.30(19) 4 2_655 ?
B2 O5 Ba2 119.30(19) 3 . ?
B2 O5 Ba2 95.7(2) 4 . ?
Ba2 O5 Ba2 95.21(12) 2_655 . ?
B1 O6 Zn1 128.3(3) . . ?
B1 O6 Ba1 99.1(2) . 7 ?
Zn1 O6 Ba1 113.45(12) . 7 ?
B1 O6 Ba1 118.9(2) . . ?
Zn1 O6 Ba1 96.07(10) . . ?
Ba1 O6 Ba1 97.63(9) 7 . ?
Ba2 F1 Ba1 104.74(10) 2_655 . ?
Ba2 F1 Ba2 104.65(8) 2_655 6 ?
Ba1 F1 Ba2 100.85(8) . 6 ?
Ba2 F1 Ba2 105.93(8) 2_655 6_565 ?
Ba1 F1 Ba2 107.08(8) . 6_565 ?
Ba2 F1 Ba2 131.06(11) 6 6_565 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.210
