# 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_2222
_database_code_depnum_ccdc_archive 'CCDC 1832617'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-17 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 Ba2 O9 Sc Zn'
_chemical_formula_weight         561.44

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'
Sc Sc 0.2519 0.3716 '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                   6.423(4)
_cell_length_b                   8.348(5)
_cell_length_c                   9.119(6)
_cell_angle_alpha                112.192(6)
_cell_angle_beta                 103.632(7)
_cell_angle_gamma                102.334(7)
_cell_volume                     414.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2575
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            transparent
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    13.048
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5224
_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            2575
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.46
_reflns_number_total             1829
_reflns_number_gt                1747
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0223P)²+0.0899P] 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       0.0472(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1829
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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 0.44826(4) 0.12979(3) 0.23437(3) 0.00799(10) Uani 1 1 d . . .
Ba2 Ba 0.25924(4) 0.59359(3) 0.20262(3) 0.00791(10) Uani 1 1 d . . .
Zn1 Zn 0.09518(9) 0.28555(7) 0.47489(6) 0.00980(14) Uani 1 1 d . . .
Sc1 Sc -0.18184(14) -0.17182(11) 0.15555(9) 0.00550(18) Uani 1 1 d . . .
O1 O -0.1928(5) 0.1997(4) 0.5106(3) 0.0085(6) Uani 1 1 d . . .
O2 O -0.3571(5) -0.1203(4) 0.3280(4) 0.0094(6) Uani 1 1 d . . .
O3 O -0.1284(5) -0.0168(4) 0.6168(4) 0.0093(6) Uani 1 1 d . . .
O4 O 0.1149(5) 0.3110(4) 0.2739(4) 0.0111(6) Uani 1 1 d . . .
O5 O -0.2211(5) 0.0487(4) 0.1094(4) 0.0098(6) Uani 1 1 d . . .
O6 O 0.1730(5) 0.4238(4) 0.8551(4) 0.0084(6) Uani 1 1 d . . .
O7 O -0.0433(5) 0.2058(4) -0.0232(4) 0.0108(6) Uani 1 1 d . . .
O8 O 0.5123(5) 0.6786(4) 0.9568(4) 0.0101(6) Uani 1 1 d . . .
O9 O 0.3299(6) 0.4968(4) 0.6638(4) 0.0130(7) Uani 1 1 d . . .
B1 B -0.2261(8) 0.0214(6) 0.4862(6) 0.0068(9) Uani 1 1 d . . .
B2 B -0.0524(9) 0.1884(7) 0.1204(6) 0.0074(9) Uani 1 1 d . . .
B3 B 0.3325(9) 0.5326(7) 0.8251(6) 0.0077(9) 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 O5 2.727(3) 1_655 ?
Ba1 O5 2.750(3) 2 ?
Ba1 O1 2.753(3) 1_655 ?
Ba1 O8 2.793(3) 2_666 ?
Ba1 O9 2.811(4) 2_666 ?
Ba1 O4 2.888(3) . ?
Ba1 O3 2.899(3) 2_556 ?
Ba1 O2 2.934(3) 1_655 ?
Ba1 O7 2.962(3) 2 ?
Ba1 B3 3.169(5) 2_666 ?
Ba1 B1 3.253(5) 1_655 ?
Ba1 B2 3.276(5) 2 ?
Ba2 O6 2.662(3) 2_566 ?
Ba2 O2 2.680(3) 1_665 ?
Ba2 O4 2.712(3) . ?
Ba2 O1 2.726(3) 2_566 ?
Ba2 O6 2.793(3) 1_554 ?
Ba2 O7 2.981(3) . ?
Ba2 O9 3.008(4) 2_666 ?
Ba2 B3 3.056(5) 2_666 ?
Ba2 O8 3.060(3) 2_666 ?
Ba2 O7 3.066(3) 2_565 ?
Ba2 B2 3.239(5) . ?
Ba2 O8 3.255(3) 1_554 ?
Zn1 O9 1.923(3) . ?
Zn1 O4 1.953(3) . ?
Zn1 O1 1.984(3) . ?
Zn1 O3 2.156(3) 2_556 ?
Zn1 Ba1 3.874(2) 1_455 ?
Sc1 O8 2.066(3) 1_444 ?
Sc1 O6 2.082(3) 2_556 ?
Sc1 O5 2.089(3) . ?
Sc1 O7 2.090(3) 2 ?
Sc1 O2 2.110(3) . ?
Sc1 O3 2.236(3) 2_556 ?
Sc1 Ba2 3.6209(19) 2 ?
Sc1 Ba1 3.745(2) 2 ?
Sc1 Ba2 3.8050(19) 1_545 ?
Sc1 Ba1 3.8072(18) 1_455 ?
Sc1 Ba2 3.907(2) 1_445 ?
O1 B1 1.379(6) . ?
O1 Ba2 2.726(3) 2_566 ?
O1 Ba1 2.753(3) 1_455 ?
O2 B1 1.379(5) . ?
O2 Ba2 2.680(3) 1_445 ?
O2 Ba1 2.934(3) 1_455 ?
O3 B1 1.390(6) . ?
O3 Zn1 2.156(3) 2_556 ?
O3 Sc1 2.236(3) 2_556 ?
O3 Ba1 2.899(3) 2_556 ?
O4 B2 1.378(6) . ?
O5 B2 1.366(6) . ?
O5 Ba1 2.727(3) 1_455 ?
O5 Ba1 2.750(3) 2 ?
O6 B3 1.368(6) . ?
O6 Sc1 2.082(3) 2_556 ?
O6 Ba2 2.662(3) 2_566 ?
O6 Ba2 2.793(3) 1_556 ?
O7 B2 1.384(5) . ?
O7 Sc1 2.090(3) 2 ?
O7 Ba1 2.962(3) 2 ?
O7 Ba2 3.066(3) 2_565 ?
O8 B3 1.378(6) . ?
O8 Sc1 2.066(3) 1_666 ?
O8 Ba1 2.793(3) 2_666 ?
O8 Ba2 3.060(3) 2_666 ?
O8 Ba2 3.255(3) 1_556 ?
O9 B3 1.381(5) . ?
O9 Ba1 2.811(4) 2_666 ?
O9 Ba2 3.008(4) 2_666 ?
B1 Ba1 3.253(5) 1_455 ?
B1 Ba2 3.481(5) 2_566 ?
B2 Ba1 3.276(5) 2 ?
B3 Ba2 3.056(5) 2_666 ?
B3 Ba1 3.169(5) 2_666 ?
B3 Ba2 3.446(5) 1_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
O5 Ba1 O5 77.05(11) 1_655 2 ?
O5 Ba1 O1 74.92(10) 1_655 1_655 ?
O5 Ba1 O1 149.70(8) 2 1_655 ?
O5 Ba1 O8 75.29(9) 1_655 2_666 ?
O5 Ba1 O8 60.42(10) 2 2_666 ?
O1 Ba1 O8 121.64(10) 1_655 2_666 ?
O5 Ba1 O9 88.91(10) 1_655 2_666 ?
O5 Ba1 O9 109.84(9) 2 2_666 ?
O1 Ba1 O9 81.01(9) 1_655 2_666 ?
O8 Ba1 O9 49.55(9) 2_666 2_666 ?
O5 Ba1 O4 152.56(9) 1_655 . ?
O5 Ba1 O4 89.52(9) 2 . ?
O1 Ba1 O4 120.77(9) 1_655 . ?
O8 Ba1 O4 77.28(9) 2_666 . ?
O9 Ba1 O4 73.11(10) 2_666 . ?
O5 Ba1 O3 144.40(9) 1_655 2_556 ?
O5 Ba1 O3 106.05(10) 2 2_556 ?
O1 Ba1 O3 90.48(10) 1_655 2_556 ?
O8 Ba1 O3 137.89(9) 2_666 2_556 ?
O9 Ba1 O3 121.23(9) 2_666 2_556 ?
O4 Ba1 O3 62.20(9) . 2_556 ?
O5 Ba1 O2 64.43(9) 1_655 1_655 ?
O5 Ba1 O2 107.43(9) 2 1_655 ?
O1 Ba1 O2 49.19(9) 1_655 1_655 ?
O8 Ba1 O2 139.71(9) 2_666 1_655 ?
O9 Ba1 O2 127.00(10) 2_666 1_655 ?
O4 Ba1 O2 143.00(9) . 1_655 ?
O3 Ba1 O2 81.33(9) 2_556 1_655 ?
O5 Ba1 O7 104.12(10) 1_655 2 ?
O5 Ba1 O7 49.22(9) 2 2 ?
O1 Ba1 O7 128.70(9) 1_655 2 ?
O8 Ba1 O7 106.70(10) 2_666 2 ?
O9 Ba1 O7 149.53(9) 2_666 2 ?
O4 Ba1 O7 83.78(10) . 2 ?
O3 Ba1 O7 60.20(9) 2_556 2 ?
O2 Ba1 O7 83.29(10) 1_655 2 ?
O5 Ba1 B3 74.23(11) 1_655 2_666 ?
O5 Ba1 B3 85.66(12) 2 2_666 ?
O1 Ba1 B3 97.52(11) 1_655 2_666 ?
O8 Ba1 B3 25.76(10) 2_666 2_666 ?
O9 Ba1 B3 25.83(10) 2_666 2_666 ?
O4 Ba1 B3 81.07(11) . 2_666 ?
O3 Ba1 B3 140.79(10) 2_556 2_666 ?
O2 Ba1 B3 131.58(11) 1_655 2_666 ?
O7 Ba1 B3 132.35(11) 2 2_666 ?
O5 Ba1 B1 71.86(11) 1_655 1_655 ?
O5 Ba1 B1 131.80(10) 2 1_655 ?
O1 Ba1 B1 24.81(10) 1_655 1_655 ?
O8 Ba1 B1 138.90(11) 2_666 1_655 ?
O9 Ba1 B1 105.49(11) 2_666 1_655 ?
O4 Ba1 B1 132.27(10) . 1_655 ?
O3 Ba1 B1 81.32(11) 2_556 1_655 ?
O2 Ba1 B1 25.08(10) 1_655 1_655 ?
O7 Ba1 B1 104.73(11) 2 1_655 ?
B3 Ba1 B1 118.78(13) 2_666 1_655 ?
O5 Ba1 B2 90.71(12) 1_655 2 ?
O5 Ba1 B2 24.24(11) 2 2 ?
O1 Ba1 B2 145.45(10) 1_655 2 ?
O8 Ba1 B2 83.01(12) 2_666 2 ?
O9 Ba1 B2 130.84(11) 2_666 2 ?
O4 Ba1 B2 86.01(11) . 2 ?
O3 Ba1 B2 83.25(12) 2_556 2 ?
O2 Ba1 B2 96.26(11) 1_655 2 ?
O7 Ba1 B2 24.98(10) 2 2 ?
B3 Ba1 B2 108.73(13) 2_666 2 ?
B1 Ba1 B2 120.93(12) 1_655 2 ?
O6 Ba2 O2 131.28(10) 2_566 1_665 ?
O6 Ba2 O4 81.86(10) 2_566 . ?
O2 Ba2 O4 135.21(10) 1_665 . ?
O6 Ba2 O1 68.05(9) 2_566 2_566 ?
O2 Ba2 O1 83.24(9) 1_665 2_566 ?
O4 Ba2 O1 84.61(10) . 2_566 ?
O6 Ba2 O6 90.33(8) 2_566 1_554 ?
O2 Ba2 O6 104.57(9) 1_665 1_554 ?
O4 Ba2 O6 104.10(9) . 1_554 ?
O1 Ba2 O6 155.59(9) 2_566 1_554 ?
O6 Ba2 O7 70.69(9) 2_566 . ?
O2 Ba2 O7 154.41(8) 1_665 . ?
O4 Ba2 O7 49.15(9) . . ?
O1 Ba2 O7 121.04(9) 2_566 . ?
O6 Ba2 O7 57.11(8) 1_554 . ?
O6 Ba2 O9 153.77(9) 2_566 2_666 ?
O2 Ba2 O9 68.51(10) 1_665 2_666 ?
O4 Ba2 O9 72.61(10) . 2_666 ?
O1 Ba2 O9 102.95(9) 2_566 2_666 ?
O6 Ba2 O9 101.42(8) 1_554 2_666 ?
O7 Ba2 O9 96.02(10) . 2_666 ?
O6 Ba2 B3 159.10(11) 2_566 2_666 ?
O2 Ba2 B3 68.53(12) 1_665 2_666 ?
O4 Ba2 B3 86.00(12) . 2_666 ?
O1 Ba2 B3 127.72(11) 2_566 2_666 ?
O6 Ba2 B3 76.18(11) 1_554 2_666 ?
O7 Ba2 B3 88.50(12) . 2_666 ?
O9 Ba2 B3 26.31(10) 2_666 2_666 ?
O6 Ba2 O8 133.25(9) 2_566 2_666 ?
O2 Ba2 O8 91.98(10) 1_665 2_666 ?
O4 Ba2 O8 75.60(10) . 2_666 ?
O1 Ba2 O8 146.49(8) 2_566 2_666 ?
O6 Ba2 O8 57.46(8) 1_554 2_666 ?
O7 Ba2 O8 63.50(10) . 2_666 ?
O9 Ba2 O8 45.53(8) 2_666 2_666 ?
B3 Ba2 O8 26.05(11) 2_666 2_666 ?
O6 Ba2 O7 57.22(9) 2_566 2_565 ?
O2 Ba2 O7 85.70(10) 1_665 2_565 ?
O4 Ba2 O7 137.30(10) . 2_565 ?
O1 Ba2 O7 90.21(9) 2_566 2_565 ?
O6 Ba2 O7 67.79(9) 1_554 2_565 ?
O7 Ba2 O7 101.00(9) . 2_565 ?
O9 Ba2 O7 149.02(9) 2_666 2_565 ?
B3 Ba2 O7 128.24(11) 2_666 2_565 ?
O8 Ba2 O7 122.60(9) 2_666 2_565 ?
O6 Ba2 B2 70.19(11) 2_566 . ?
O2 Ba2 B2 156.43(11) 1_665 . ?
O4 Ba2 B2 24.81(10) . . ?
O1 Ba2 B2 99.95(11) 2_566 . ?
O6 Ba2 B2 82.19(10) 1_554 . ?
O7 Ba2 B2 25.27(10) . . ?
O9 Ba2 B2 88.09(11) 2_666 . ?
B3 Ba2 B2 91.91(13) 2_666 . ?
O8 Ba2 B2 72.39(11) 2_666 . ?
O7 Ba2 B2 117.48(11) 2_565 . ?
O6 Ba2 O8 119.07(9) 2_566 1_554 ?
O2 Ba2 O8 58.82(9) 1_665 1_554 ?
O4 Ba2 O8 138.27(9) . 1_554 ?
O1 Ba2 O8 135.54(9) 2_566 1_554 ?
O6 Ba2 O8 45.76(9) 1_554 1_554 ?
O7 Ba2 O8 100.98(9) . 1_554 ?
O9 Ba2 O8 85.04(9) 2_666 1_554 ?
B3 Ba2 O8 61.76(11) 2_666 1_554 ?
O8 Ba2 O8 63.81(10) 2_666 1_554 ?
O7 Ba2 O8 66.48(9) 2_565 1_554 ?
B2 Ba2 O8 124.21(10) . 1_554 ?
O9 Zn1 O4 105.85(14) . . ?
O9 Zn1 O1 116.13(13) . . ?
O4 Zn1 O1 124.81(13) . . ?
O9 Zn1 O3 122.15(13) . 2_556 ?
O4 Zn1 O3 93.21(12) . 2_556 ?
O1 Zn1 O3 93.28(12) . 2_556 ?
O9 Zn1 Ba1 97.62(11) . . ?
O4 Zn1 Ba1 52.68(10) . . ?
O1 Zn1 Ba1 142.67(9) . . ?
O3 Zn1 Ba1 53.25(8) 2_556 . ?
O9 Zn1 Ba1 138.51(10) . 1_455 ?
O4 Zn1 Ba1 82.50(10) . 1_455 ?
O1 Zn1 Ba1 42.32(9) . 1_455 ?
O3 Zn1 Ba1 97.19(9) 2_556 1_455 ?
Ba1 Zn1 Ba1 117.98(5) . 1_455 ?
O8 Sc1 O6 85.77(12) 1_444 2_556 ?
O8 Sc1 O5 84.37(13) 1_444 . ?
O6 Sc1 O5 167.60(12) 2_556 . ?
O8 Sc1 O7 99.83(13) 1_444 2 ?
O6 Sc1 O7 83.02(12) 2_556 2 ?
O5 Sc1 O7 91.27(12) . 2 ?
O8 Sc1 O2 90.16(13) 1_444 . ?
O6 Sc1 O2 95.42(12) 2_556 . ?
O5 Sc1 O2 92.12(12) . . ?
O7 Sc1 O2 169.72(13) 2 . ?
O8 Sc1 O3 172.69(11) 1_444 2_556 ?
O6 Sc1 O3 99.88(12) 2_556 2_556 ?
O5 Sc1 O3 90.59(12) . 2_556 ?
O7 Sc1 O3 85.53(13) 2 2_556 ?
O2 Sc1 O3 84.73(13) . 2_556 ?
O8 Sc1 Ba2 57.60(9) 1_444 2 ?
O6 Sc1 Ba2 50.24(9) 2_556 2 ?
O5 Sc1 Ba2 117.64(9) . 2 ?
O7 Sc1 Ba2 55.42(9) 2 2 ?
O2 Sc1 Ba2 130.39(9) . 2 ?
O3 Sc1 Ba2 129.66(8) 2_556 2 ?
O8 Sc1 Ba1 47.32(9) 1_444 2 ?
O6 Sc1 Ba1 121.43(8) 2_556 2 ?
O5 Sc1 Ba1 46.22(8) . 2 ?
O7 Sc1 Ba1 75.12(10) 2 2 ?
O2 Sc1 Ba1 113.98(10) . 2 ?
O3 Sc1 Ba1 130.75(9) 2_556 2 ?
Ba2 Sc1 Ba1 73.07(5) 2 2 ?
O8 Sc1 Ba2 118.02(10) 1_444 1_545 ?
O6 Sc1 Ba2 42.26(8) 2_556 1_545 ?
O5 Sc1 Ba2 139.27(9) . 1_545 ?
O7 Sc1 Ba2 53.56(9) 2 1_545 ?
O2 Sc1 Ba2 119.30(10) . 1_545 ?
O3 Sc1 Ba2 69.16(9) 2_556 1_545 ?
Ba2 Sc1 Ba2 62.35(3) 2 1_545 ?
Ba1 Sc1 Ba2 124.78(3) 2 1_545 ?
O8 Sc1 Ba1 75.09(9) 1_444 1_455 ?
O6 Sc1 Ba1 139.19(9) 2_556 1_455 ?
O5 Sc1 Ba1 44.12(9) . 1_455 ?
O7 Sc1 Ba1 135.08(10) 2 1_455 ?
O2 Sc1 Ba1 49.95(9) . 1_455 ?
O3 Sc1 Ba1 97.61(9) 2_556 1_455 ?
Ba2 Sc1 Ba1 132.05(3) 2 1_455 ?
Ba1 Sc1 Ba1 69.14(3) 2 1_455 ?
Ba2 Sc1 Ba1 164.92(3) 1_545 1_455 ?
O8 Sc1 Ba2 56.39(10) 1_444 1_445 ?
O6 Sc1 Ba2 72.37(9) 2_556 1_445 ?
O5 Sc1 Ba2 107.95(9) . 1_445 ?
O7 Sc1 Ba2 146.15(9) 2 1_445 ?
O2 Sc1 Ba2 40.51(9) . 1_445 ?
O3 Sc1 Ba2 120.77(9) 2_556 1_445 ?
Ba2 Sc1 Ba2 90.76(4) 2 1_445 ?
Ba1 Sc1 Ba2 98.01(4) 2 1_445 ?
Ba2 Sc1 Ba2 112.78(5) 1_545 1_445 ?
Ba1 Sc1 Ba2 66.98(5) 1_455 1_445 ?
O8 Sc1 Ba1 137.68(10) 1_444 . ?
O6 Sc1 Ba1 108.11(9) 2_556 . ?
O5 Sc1 Ba1 74.80(10) . . ?
O7 Sc1 Ba1 45.65(9) 2 . ?
O2 Sc1 Ba1 126.38(9) . . ?
O3 Sc1 Ba1 44.85(8) 2_556 . ?
Ba2 Sc1 Ba1 100.50(3) 2 . ?
Ba1 Sc1 Ba1 93.86(3) 2 . ?
Ba2 Sc1 Ba1 65.88(5) 1_545 . ?
Ba1 Sc1 Ba1 110.30(5) 1_455 . ?
Ba2 Sc1 Ba1 165.60(2) 1_445 . ?
B1 O1 Zn1 107.2(3) . . ?
B1 O1 Ba2 111.7(3) . 2_566 ?
Zn1 O1 Ba2 119.82(13) . 2_566 ?
B1 O1 Ba1 98.3(2) . 1_455 ?
Zn1 O1 Ba1 108.66(13) . 1_455 ?
Ba2 O1 Ba1 108.88(11) 2_566 1_455 ?
B1 O2 Sc1 113.8(3) . . ?
B1 O2 Ba2 135.1(3) . 1_445 ?
Sc1 O2 Ba2 108.73(12) . 1_445 ?
B1 O2 Ba1 90.5(3) . 1_455 ?
Sc1 O2 Ba1 96.65(12) . 1_455 ?
Ba2 O2 Ba1 98.56(11) 1_445 1_455 ?
B1 O3 Zn1 112.4(3) . 2_556 ?
B1 O3 Sc1 125.9(3) . 2_556 ?
Zn1 O3 Sc1 107.06(13) 2_556 2_556 ?
B1 O3 Ba1 113.0(3) . 2_556 ?
Zn1 O3 Ba1 90.18(11) 2_556 2_556 ?
Sc1 O3 Ba1 102.19(11) 2_556 2_556 ?
B2 O4 Zn1 118.1(3) . . ?
B2 O4 Ba2 99.5(3) . . ?
Zn1 O4 Ba2 136.01(14) . . ?
B2 O4 Ba1 96.5(2) . . ?
Zn1 O4 Ba1 94.79(12) . . ?
Ba2 O4 Ba1 103.08(11) . . ?
B2 O5 Sc1 126.5(3) . . ?
B2 O5 Ba1 118.8(3) . 1_455 ?
Sc1 O5 Ba1 103.67(12) . 1_455 ?
B2 O5 Ba1 100.0(2) . 2 ?
Sc1 O5 Ba1 100.52(12) . 2 ?
Ba1 O5 Ba1 102.95(11) 1_455 2 ?
B3 O6 Sc1 122.5(3) . 2_556 ?
B3 O6 Ba2 126.1(3) . 2_566 ?
Sc1 O6 Ba2 106.00(12) 2_556 2_566 ?
B3 O6 Ba2 106.7(2) . 1_556 ?
Sc1 O6 Ba2 94.80(11) 2_556 1_556 ?
Ba2 O6 Ba2 89.67(8) 2_566 1_556 ?
B2 O7 Sc1 133.0(3) . 2 ?
B2 O7 Ba1 90.3(3) . 2 ?
Sc1 O7 Ba1 104.04(12) 2 2 ?
B2 O7 Ba2 87.8(2) . . ?
Sc1 O7 Ba2 89.33(12) 2 . ?
Ba1 O7 Ba2 163.13(12) 2 . ?
B2 O7 Ba2 132.0(3) . 2_565 ?
Sc1 O7 Ba2 93.17(11) 2 2_565 ?
Ba1 O7 Ba2 89.87(10) 2 2_565 ?
Ba2 O7 Ba2 79.00(9) . 2_565 ?
B3 O8 Sc1 161.3(3) . 1_666 ?
B3 O8 Ba1 92.5(3) . 2_666 ?
Sc1 O8 Ba1 99.75(13) 1_666 2_666 ?
B3 O8 Ba2 76.8(2) . 2_666 ?
Sc1 O8 Ba2 87.64(11) 1_666 2_666 ?
Ba1 O8 Ba2 96.96(10) 2_666 2_666 ?
B3 O8 Ba2 86.0(3) . 1_556 ?
Sc1 O8 Ba2 91.70(11) 1_666 1_556 ?
Ba1 O8 Ba2 145.39(11) 2_666 1_556 ?
Ba2 O8 Ba2 116.19(10) 2_666 1_556 ?
B3 O9 Zn1 118.8(3) . . ?
B3 O9 Ba1 91.7(3) . 2_666 ?
Zn1 O9 Ba1 140.16(15) . 2_666 ?
B3 O9 Ba2 78.8(2) . 2_666 ?
Zn1 O9 Ba2 112.04(14) . 2_666 ?
Ba1 O9 Ba2 97.79(10) 2_666 2_666 ?
O2 B1 O1 118.7(4) . . ?
O2 B1 O3 120.1(4) . . ?
O1 B1 O3 121.3(4) . . ?
O2 B1 Ba1 64.4(2) . 1_455 ?
O1 B1 Ba1 56.9(2) . 1_455 ?
O3 B1 Ba1 164.4(3) . 1_455 ?
O2 B1 Ba2 140.1(3) . 2_566 ?
O1 B1 Ba2 46.67(19) . 2_566 ?
O3 B1 Ba2 86.3(2) . 2_566 ?
Ba1 B1 Ba2 82.81(11) 1_455 2_566 ?
O5 B2 O4 120.5(4) . . ?
O5 B2 O7 120.4(4) . . ?
O4 B2 O7 119.0(4) . . ?
O5 B2 Ba2 162.1(3) . . ?
O4 B2 Ba2 55.6(2) . . ?
O7 B2 Ba2 66.9(2) . . ?
O5 B2 Ba1 55.8(2) . 2 ?
O4 B2 Ba1 175.2(3) . 2 ?
O7 B2 Ba1 64.7(2) . 2 ?
Ba2 B2 Ba1 128.91(15) . 2 ?
O5 B2 Ba1 109.9(3) . . ?
O4 B2 Ba1 59.3(2) . . ?
O7 B2 Ba1 98.2(3) . . ?
Ba2 B2 Ba1 83.63(13) . . ?
Ba1 B2 Ba1 118.15(13) 2 . ?
O6 B3 O8 120.9(4) . . ?
O6 B3 O9 122.3(4) . . ?
O8 B3 O9 116.6(4) . . ?
O6 B3 Ba2 114.4(3) . 2_666 ?
O8 B3 Ba2 77.1(2) . 2_666 ?
O9 B3 Ba2 74.9(2) . 2_666 ?
O6 B3 Ba1 156.0(3) . 2_666 ?
O8 B3 Ba1 61.7(2) . 2_666 ?
O9 B3 Ba1 62.5(2) . 2_666 ?
Ba2 B3 Ba1 89.58(14) 2_666 2_666 ?
O6 B3 Ba2 50.9(2) . 1_556 ?
O8 B3 Ba2 70.5(2) . 1_556 ?
O9 B3 Ba2 172.2(3) . 1_556 ?
Ba2 B3 Ba2 110.97(14) 2_666 1_556 ?
Ba1 B3 Ba2 121.64(14) 2_666 1_556 ?

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
O5 Ba1 Zn1 O9 22.2(4) 1_655 . . . ?
O5 Ba1 Zn1 O9 -149.83(12) 2 . . . ?
O1 Ba1 Zn1 O9 40.72(12) 1_655 . . . ?
O8 Ba1 Zn1 O9 -84.92(13) 2_666 . . . ?
O9 Ba1 Zn1 O9 -39.89(16) 2_666 . . . ?
O4 Ba1 Zn1 O9 -104.15(16) . . . . ?
O3 Ba1 Zn1 O9 124.76(15) 2_556 . . . ?
O2 Ba1 Zn1 O9 88.57(13) 1_655 . . . ?
O7 Ba1 Zn1 O9 169.21(12) 2 . . . ?
B3 Ba1 Zn1 O9 -58.36(14) 2_666 . . . ?
B1 Ba1 Zn1 O9 65.16(14) 1_655 . . . ?
B2 Ba1 Zn1 O9 -170.67(13) 2 . . . ?
O5 Ba1 Zn1 O4 126.4(4) 1_655 . . . ?
O5 Ba1 Zn1 O4 -45.68(14) 2 . . . ?
O1 Ba1 Zn1 O4 144.87(13) 1_655 . . . ?
O8 Ba1 Zn1 O4 19.23(13) 2_666 . . . ?
O9 Ba1 Zn1 O4 64.26(14) 2_666 . . . ?
O3 Ba1 Zn1 O4 -131.09(16) 2_556 . . . ?
O2 Ba1 Zn1 O4 -167.28(13) 1_655 . . . ?
O7 Ba1 Zn1 O4 -86.64(14) 2 . . . ?
B3 Ba1 Zn1 O4 45.79(15) 2_666 . . . ?
B1 Ba1 Zn1 O4 169.31(14) 1_655 . . . ?
B2 Ba1 Zn1 O4 -66.52(15) 2 . . . ?
O5 Ba1 Zn1 O1 -133.0(4) 1_655 . . . ?
O5 Ba1 Zn1 O1 54.93(16) 2 . . . ?
O1 Ba1 Zn1 O1 -114.52(19) 1_655 . . . ?
O8 Ba1 Zn1 O1 119.84(17) 2_666 . . . ?
O9 Ba1 Zn1 O1 164.87(16) 2_666 . . . ?
O4 Ba1 Zn1 O1 100.61(19) . . . . ?
O3 Ba1 Zn1 O1 -30.48(18) 2_556 . . . ?
O2 Ba1 Zn1 O1 -66.67(17) 1_655 . . . ?
O7 Ba1 Zn1 O1 13.97(16) 2 . . . ?
B3 Ba1 Zn1 O1 146.40(17) 2_666 . . . ?
B1 Ba1 Zn1 O1 -90.08(17) 1_655 . . . ?
B2 Ba1 Zn1 O1 34.09(17) 2 . . . ?
O5 Ba1 Zn1 O3 -102.5(4) 1_655 . . 2_556 ?
O5 Ba1 Zn1 O3 85.41(13) 2 . . 2_556 ?
O1 Ba1 Zn1 O3 -84.04(12) 1_655 . . 2_556 ?
O8 Ba1 Zn1 O3 150.32(12) 2_666 . . 2_556 ?
O9 Ba1 Zn1 O3 -164.65(12) 2_666 . . 2_556 ?
O4 Ba1 Zn1 O3 131.09(16) . . . 2_556 ?
O2 Ba1 Zn1 O3 -36.19(12) 1_655 . . 2_556 ?
O7 Ba1 Zn1 O3 44.44(12) 2 . . 2_556 ?
B3 Ba1 Zn1 O3 176.87(14) 2_666 . . 2_556 ?
B1 Ba1 Zn1 O3 -59.60(13) 1_655 . . 2_556 ?
B2 Ba1 Zn1 O3 64.57(13) 2 . . 2_556 ?
O5 Ba1 Zn1 Ba1 -179.8(4) 1_655 . . 1_455 ?
O5 Ba1 Zn1 Ba1 8.10(7) 2 . . 1_455 ?
O1 Ba1 Zn1 Ba1 -161.34(7) 1_655 . . 1_455 ?
O8 Ba1 Zn1 Ba1 73.02(8) 2_666 . . 1_455 ?
O9 Ba1 Zn1 Ba1 118.05(7) 2_666 . . 1_455 ?
O4 Ba1 Zn1 Ba1 53.78(12) . . . 1_455 ?
O3 Ba1 Zn1 Ba1 -77.30(10) 2_556 . . 1_455 ?
O2 Ba1 Zn1 Ba1 -113.50(8) 1_655 . . 1_455 ?
O7 Ba1 Zn1 Ba1 -32.86(6) 2 . . 1_455 ?
B3 Ba1 Zn1 Ba1 99.57(10) 2_666 . . 1_455 ?
B1 Ba1 Zn1 Ba1 -136.91(9) 1_655 . . 1_455 ?
B2 Ba1 Zn1 Ba1 -12.74(9) 2 . . 1_455 ?
O5 Ba1 Sc1 O8 -63.01(16) 1_655 . . 1_444 ?
O5 Ba1 Sc1 O8 -10.42(15) 2 . . 1_444 ?
O1 Ba1 Sc1 O8 -160.45(15) 1_655 . . 1_444 ?
O8 Ba1 Sc1 O8 32.20(19) 2_666 . . 1_444 ?
O9 Ba1 Sc1 O8 90.99(16) 2_666 . . 1_444 ?
O4 Ba1 Sc1 O8 88.39(15) . . . 1_444 ?
O3 Ba1 Sc1 O8 170.05(17) 2_556 . . 1_444 ?
O2 Ba1 Sc1 O8 -118.23(14) 1_655 . . 1_444 ?
O7 Ba1 Sc1 O8 -44.03(18) 2 . . 1_444 ?
B3 Ba1 Sc1 O8 53.75(18) 2_666 . . 1_444 ?
B1 Ba1 Sc1 O8 -140.51(15) 1_655 . . 1_444 ?
B2 Ba1 Sc1 O8 -21.25(17) 2 . . 1_444 ?
O5 Ba1 Sc1 O6 41.12(12) 1_655 . . 2_556 ?
O5 Ba1 Sc1 O6 93.70(11) 2 . . 2_556 ?
O1 Ba1 Sc1 O6 -56.32(11) 1_655 . . 2_556 ?
O8 Ba1 Sc1 O6 136.33(11) 2_666 . . 2_556 ?
O9 Ba1 Sc1 O6 -164.88(12) 2_666 . . 2_556 ?
O4 Ba1 Sc1 O6 -167.48(11) . . . 2_556 ?
O3 Ba1 Sc1 O6 -85.83(14) 2_556 . . 2_556 ?
O2 Ba1 Sc1 O6 -14.11(10) 1_655 . . 2_556 ?
O7 Ba1 Sc1 O6 60.09(15) 2 . . 2_556 ?
B3 Ba1 Sc1 O6 157.87(15) 2_666 . . 2_556 ?
B1 Ba1 Sc1 O6 -36.38(12) 1_655 . . 2_556 ?
B2 Ba1 Sc1 O6 82.87(14) 2 . . 2_556 ?
O5 Ba1 Sc1 O5 -126.30(15) 1_655 . . . ?
O5 Ba1 Sc1 O5 -73.71(12) 2 . . . ?
O1 Ba1 Sc1 O5 136.26(11) 1_655 . . . ?
O8 Ba1 Sc1 O5 -31.09(11) 2_666 . . . ?
O9 Ba1 Sc1 O5 27.70(12) 2_666 . . . ?
O4 Ba1 Sc1 O5 25.10(11) . . . . ?
O3 Ba1 Sc1 O5 106.76(14) 2_556 . . . ?
O2 Ba1 Sc1 O5 178.48(10) 1_655 . . . ?
O7 Ba1 Sc1 O5 -107.32(15) 2 . . . ?
B3 Ba1 Sc1 O5 -9.54(15) 2_666 . . . ?
B1 Ba1 Sc1 O5 156.20(11) 1_655 . . . ?
B2 Ba1 Sc1 O5 -84.55(14) 2 . . . ?
O5 Ba1 Sc1 O7 -18.98(15) 1_655 . . 2 ?
O5 Ba1 Sc1 O7 33.61(14) 2 . . 2 ?
O1 Ba1 Sc1 O7 -116.42(15) 1_655 . . 2 ?
O8 Ba1 Sc1 O7 76.23(15) 2_666 . . 2 ?
O9 Ba1 Sc1 O7 135.02(15) 2_666 . . 2 ?
O4 Ba1 Sc1 O7 132.42(14) . . . 2 ?
O3 Ba1 Sc1 O7 -145.92(17) 2_556 . . 2 ?
O2 Ba1 Sc1 O7 -74.20(14) 1_655 . . 2 ?
B3 Ba1 Sc1 O7 97.78(18) 2_666 . . 2 ?
B1 Ba1 Sc1 O7 -96.48(15) 1_655 . . 2 ?
B2 Ba1 Sc1 O7 22.78(16) 2 . . 2 ?
O5 Ba1 Sc1 O2 152.48(14) 1_655 . . . ?
O5 Ba1 Sc1 O2 -154.93(13) 2 . . . ?
O1 Ba1 Sc1 O2 55.04(14) 1_655 . . . ?
O8 Ba1 Sc1 O2 -112.31(14) 2_666 . . . ?
O9 Ba1 Sc1 O2 -53.52(15) 2_666 . . . ?
O4 Ba1 Sc1 O2 -56.12(13) . . . . ?
O3 Ba1 Sc1 O2 25.54(16) 2_556 . . . ?
O2 Ba1 Sc1 O2 97.26(14) 1_655 . . . ?
O7 Ba1 Sc1 O2 171.46(17) 2 . . . ?
B3 Ba1 Sc1 O2 -90.76(17) 2_666 . . . ?
B1 Ba1 Sc1 O2 74.98(15) 1_655 . . . ?
B2 Ba1 Sc1 O2 -165.76(16) 2 . . . ?
O5 Ba1 Sc1 O3 126.94(14) 1_655 . . 2_556 ?
O5 Ba1 Sc1 O3 179.53(13) 2 . . 2_556 ?
O1 Ba1 Sc1 O3 29.50(13) 1_655 . . 2_556 ?
O8 Ba1 Sc1 O3 -137.85(14) 2_666 . . 2_556 ?
O9 Ba1 Sc1 O3 -79.06(14) 2_666 . . 2_556 ?
O4 Ba1 Sc1 O3 -81.66(13) . . . 2_556 ?
O2 Ba1 Sc1 O3 71.72(12) 1_655 . . 2_556 ?
O7 Ba1 Sc1 O3 145.92(17) 2 . . 2_556 ?
B3 Ba1 Sc1 O3 -116.30(17) 2_666 . . 2_556 ?
B1 Ba1 Sc1 O3 49.44(14) 1_655 . . 2_556 ?
B2 Ba1 Sc1 O3 168.70(15) 2 . . 2_556 ?
O5 Ba1 Sc1 Ba2 -10.29(9) 1_655 . . 2 ?
O5 Ba1 Sc1 Ba2 42.30(7) 2 . . 2 ?
O1 Ba1 Sc1 Ba2 -107.73(8) 1_655 . . 2 ?
O8 Ba1 Sc1 Ba2 84.92(9) 2_666 . . 2 ?
O9 Ba1 Sc1 Ba2 143.71(9) 2_666 . . 2 ?
O4 Ba1 Sc1 Ba2 141.11(7) . . . 2 ?
O3 Ba1 Sc1 Ba2 -137.23(11) 2_556 . . 2 ?
O2 Ba1 Sc1 Ba2 -65.51(7) 1_655 . . 2 ?
O7 Ba1 Sc1 Ba2 8.69(12) 2 . . 2 ?
B3 Ba1 Sc1 Ba2 106.47(13) 2_666 . . 2 ?
B1 Ba1 Sc1 Ba2 -87.79(10) 1_655 . . 2 ?
B2 Ba1 Sc1 Ba2 31.47(11) 2 . . 2 ?
O5 Ba1 Sc1 Ba1 -83.77(10) 1_655 . . 2 ?
O5 Ba1 Sc1 Ba1 -31.18(7) 2 . . 2 ?
O1 Ba1 Sc1 Ba1 178.79(7) 1_655 . . 2 ?
O8 Ba1 Sc1 Ba1 11.44(7) 2_666 . . 2 ?
O9 Ba1 Sc1 Ba1 70.23(9) 2_666 . . 2 ?
O4 Ba1 Sc1 Ba1 67.63(7) . . . 2 ?
O3 Ba1 Sc1 Ba1 149.29(11) 2_556 . . 2 ?
O2 Ba1 Sc1 Ba1 -138.99(6) 1_655 . . 2 ?
O7 Ba1 Sc1 Ba1 -64.79(13) 2 . . 2 ?
B3 Ba1 Sc1 Ba1 32.99(12) 2_666 . . 2 ?
B1 Ba1 Sc1 Ba1 -161.27(8) 1_655 . . 2 ?
B2 Ba1 Sc1 Ba1 -42.01(11) 2 . . 2 ?
O5 Ba1 Sc1 Ba2 42.83(9) 1_655 . . 1_545 ?
O5 Ba1 Sc1 Ba2 95.42(7) 2 . . 1_545 ?
O1 Ba1 Sc1 Ba2 -54.60(7) 1_655 . . 1_545 ?
O8 Ba1 Sc1 Ba2 138.04(7) 2_666 . . 1_545 ?
O9 Ba1 Sc1 Ba2 -163.17(9) 2_666 . . 1_545 ?
O4 Ba1 Sc1 Ba2 -165.76(7) . . . 1_545 ?
O3 Ba1 Sc1 Ba2 -84.11(11) 2_556 . . 1_545 ?
O2 Ba1 Sc1 Ba2 -12.39(6) 1_655 . . 1_545 ?
O7 Ba1 Sc1 Ba2 61.81(13) 2 . . 1_545 ?
B3 Ba1 Sc1 Ba2 159.59(12) 2_666 . . 1_545 ?
B1 Ba1 Sc1 Ba2 -34.67(8) 1_655 . . 1_545 ?
B2 Ba1 Sc1 Ba2 84.59(11) 2 . . 1_545 ?
O5 Ba1 Sc1 Ba1 -152.94(9) 1_655 . . 1_455 ?
O5 Ba1 Sc1 Ba1 -100.35(7) 2 . . 1_455 ?
O1 Ba1 Sc1 Ba1 109.62(7) 1_655 . . 1_455 ?
O8 Ba1 Sc1 Ba1 -57.73(8) 2_666 . . 1_455 ?
O9 Ba1 Sc1 Ba1 1.06(9) 2_666 . . 1_455 ?
O4 Ba1 Sc1 Ba1 -1.54(7) . . . 1_455 ?
O3 Ba1 Sc1 Ba1 80.12(11) 2_556 . . 1_455 ?
O2 Ba1 Sc1 Ba1 151.83(6) 1_655 . . 1_455 ?
O7 Ba1 Sc1 Ba1 -133.96(13) 2 . . 1_455 ?
B3 Ba1 Sc1 Ba1 -36.19(13) 2_666 . . 1_455 ?
B1 Ba1 Sc1 Ba1 129.56(9) 1_655 . . 1_455 ?
B2 Ba1 Sc1 Ba1 -111.19(11) 2 . . 1_455 ?
O5 Ba1 Sc1 Ba2 130.67(12) 1_655 . . 1_445 ?
O5 Ba1 Sc1 Ba2 -176.75(11) 2 . . 1_445 ?
O1 Ba1 Sc1 Ba2 33.23(12) 1_655 . . 1_445 ?
O8 Ba1 Sc1 Ba2 -134.12(11) 2_666 . . 1_445 ?
O9 Ba1 Sc1 Ba2 -75.33(13) 2_666 . . 1_445 ?
O4 Ba1 Sc1 Ba2 -77.93(11) . . . 1_445 ?
O3 Ba1 Sc1 Ba2 3.72(13) 2_556 . . 1_445 ?
O2 Ba1 Sc1 Ba2 75.44(11) 1_655 . . 1_445 ?
O7 Ba1 Sc1 Ba2 149.64(16) 2 . . 1_445 ?
B3 Ba1 Sc1 Ba2 -112.58(15) 2_666 . . 1_445 ?
B1 Ba1 Sc1 Ba2 53.17(13) 1_655 . . 1_445 ?
B2 Ba1 Sc1 Ba2 172.42(14) 2 . . 1_445 ?
O9 Zn1 O1 B1 -120.2(3) . . . . ?
O4 Zn1 O1 B1 104.5(3) . . . . ?
O3 Zn1 O1 B1 8.3(3) 2_556 . . . ?
Ba1 Zn1 O1 B1 32.3(3) . . . . ?
Ba1 Zn1 O1 B1 105.4(3) 1_455 . . . ?
O9 Zn1 O1 Ba2 8.5(2) . . . 2_566 ?
O4 Zn1 O1 Ba2 -126.86(15) . . . 2_566 ?
O3 Zn1 O1 Ba2 136.94(15) 2_556 . . 2_566 ?
Ba1 Zn1 O1 Ba2 160.96(5) . . . 2_566 ?
Ba1 Zn1 O1 Ba2 -126.0(2) 1_455 . . 2_566 ?
O9 Zn1 O1 Ba1 134.47(14) . . . 1_455 ?
O4 Zn1 O1 Ba1 -0.89(19) . . . 1_455 ?
O3 Zn1 O1 Ba1 -97.09(12) 2_556 . . 1_455 ?
Ba1 Zn1 O1 Ba1 -73.07(18) . . . 1_455 ?
O8 Sc1 O2 B1 -163.7(3) 1_444 . . . ?
O6 Sc1 O2 B1 110.5(3) 2_556 . . . ?
O5 Sc1 O2 B1 -79.3(3) . . . . ?
O7 Sc1 O2 B1 29.8(9) 2 . . . ?
O3 Sc1 O2 B1 11.1(3) 2_556 . . . ?
Ba2 Sc1 O2 B1 150.8(3) 2 . . . ?
Ba1 Sc1 O2 B1 -121.5(3) 2 . . . ?
Ba2 Sc1 O2 B1 73.6(3) 1_545 . . . ?
Ba1 Sc1 O2 B1 -93.5(3) 1_455 . . . ?
Ba2 Sc1 O2 B1 165.1(4) 1_445 . . . ?
Ba1 Sc1 O2 B1 -6.7(3) . . . . ?
O8 Sc1 O2 Ba2 31.19(14) 1_444 . . 1_445 ?
O6 Sc1 O2 Ba2 -54.58(14) 2_556 . . 1_445 ?
O5 Sc1 O2 Ba2 115.56(14) . . . 1_445 ?
O7 Sc1 O2 Ba2 -135.3(7) 2 . . 1_445 ?
O3 Sc1 O2 Ba2 -154.04(14) 2_556 . . 1_445 ?
Ba2 Sc1 O2 Ba2 -14.30(18) 2 . . 1_445 ?
Ba1 Sc1 O2 Ba2 73.40(13) 2 . . 1_445 ?
Ba2 Sc1 O2 Ba2 -91.52(12) 1_545 . . 1_445 ?
Ba1 Sc1 O2 Ba2 101.40(14) 1_455 . . 1_445 ?
Ba1 Sc1 O2 Ba2 -171.82(4) . . . 1_445 ?
O8 Sc1 O2 Ba1 -70.21(12) 1_444 . . 1_455 ?
O6 Sc1 O2 Ba1 -155.98(10) 2_556 . . 1_455 ?
O5 Sc1 O2 Ba1 14.16(12) . . . 1_455 ?
O7 Sc1 O2 Ba1 123.3(7) 2 . . 1_455 ?
O3 Sc1 O2 Ba1 104.56(12) 2_556 . . 1_455 ?
Ba2 Sc1 O2 Ba1 -115.70(9) 2 . . 1_455 ?
Ba1 Sc1 O2 Ba1 -28.00(11) 2 . . 1_455 ?
Ba2 Sc1 O2 Ba1 167.08(4) 1_545 . . 1_455 ?
Ba2 Sc1 O2 Ba1 -101.40(14) 1_445 . . 1_455 ?
Ba1 Sc1 O2 Ba1 86.78(11) . . . 1_455 ?
O9 Zn1 O4 B2 -172.5(3) . . . . ?
O1 Zn1 O4 B2 -33.4(3) . . . . ?
O3 Zn1 O4 B2 62.8(3) 2_556 . . . ?
Ba1 Zn1 O4 B2 100.0(3) . . . . ?
Ba1 Zn1 O4 B2 -34.0(3) 1_455 . . . ?
O9 Zn1 O4 Ba2 -26.9(2) . . . . ?
O1 Zn1 O4 Ba2 112.1(2) . . . . ?
O3 Zn1 O4 Ba2 -151.7(2) 2_556 . . . ?
Ba1 Zn1 O4 Ba2 -114.4(2) . . . . ?
Ba1 Zn1 O4 Ba2 111.5(2) 1_455 . . . ?
O9 Zn1 O4 Ba1 87.53(14) . . . . ?
O1 Zn1 O4 Ba1 -133.45(13) . . . . ?
O3 Zn1 O4 Ba1 -37.22(11) 2_556 . . . ?
Ba1 Zn1 O4 Ba1 -134.06(8) 1_455 . . . ?
O6 Ba2 O4 B2 59.6(2) 2_566 . . . ?
O2 Ba2 O4 B2 -157.1(2) 1_665 . . . ?
O1 Ba2 O4 B2 128.1(3) 2_566 . . . ?
O6 Ba2 O4 B2 -28.7(3) 1_554 . . . ?
O7 Ba2 O4 B2 -11.9(2) . . . . ?
O9 Ba2 O4 B2 -126.5(3) 2_666 . . . ?
B3 Ba2 O4 B2 -103.4(3) 2_666 . . . ?
O8 Ba2 O4 B2 -79.1(2) 2_666 . . . ?
O7 Ba2 O4 B2 43.7(3) 2_565 . . . ?
O8 Ba2 O4 B2 -65.6(3) 1_554 . . . ?
O6 Ba2 O4 Zn1 -90.0(2) 2_566 . . . ?
O2 Ba2 O4 Zn1 53.3(3) 1_665 . . . ?
O1 Ba2 O4 Zn1 -21.5(2) 2_566 . . . ?
O6 Ba2 O4 Zn1 -178.3(2) 1_554 . . . ?
O7 Ba2 O4 Zn1 -161.5(3) . . . . ?
O9 Ba2 O4 Zn1 83.9(2) 2_666 . . . ?
B3 Ba2 O4 Zn1 107.0(2) 2_666 . . . ?
O8 Ba2 O4 Zn1 131.3(2) 2_666 . . . ?
O7 Ba2 O4 Zn1 -105.9(2) 2_565 . . . ?
B2 Ba2 O4 Zn1 -149.6(4) . . . . ?
O8 Ba2 O4 Zn1 144.75(17) 1_554 . . . ?
O6 Ba2 O4 Ba1 158.64(10) 2_566 . . . ?
O2 Ba2 O4 Ba1 -58.06(15) 1_665 . . . ?
O1 Ba2 O4 Ba1 -132.81(10) 2_566 . . . ?
O6 Ba2 O4 Ba1 70.35(10) 1_554 . . . ?
O7 Ba2 O4 Ba1 87.16(12) . . . . ?
O9 Ba2 O4 Ba1 -27.43(8) 2_666 . . . ?
B3 Ba2 O4 Ba1 -4.31(11) 2_666 . . . ?
O8 Ba2 O4 Ba1 19.93(8) 2_666 . . . ?
O7 Ba2 O4 Ba1 142.74(10) 2_565 . . . ?
B2 Ba2 O4 Ba1 99.0(3) . . . . ?
O8 Ba2 O4 Ba1 33.40(16) 1_554 . . . ?
O5 Ba1 O4 B2 79.8(3) 1_655 . . . ?
O5 Ba1 O4 B2 19.9(3) 2 . . . ?
O1 Ba1 O4 B2 -160.9(2) 1_655 . . . ?
O8 Ba1 O4 B2 79.7(3) 2_666 . . . ?
O9 Ba1 O4 B2 130.9(3) 2_666 . . . ?
O3 Ba1 O4 B2 -88.5(3) 2_556 . . . ?
O2 Ba1 O4 B2 -99.2(3) 1_655 . . . ?
O7 Ba1 O4 B2 -29.1(3) 2 . . . ?
B3 Ba1 O4 B2 105.6(3) 2_666 . . . ?
B1 Ba1 O4 B2 -133.3(3) 1_655 . . . ?
B2 Ba1 O4 B2 -4.1(3) 2 . . . ?
O5 Ba1 O4 Zn1 -161.18(15) 1_655 . . . ?
O5 Ba1 O4 Zn1 138.99(12) 2 . . . ?
O1 Ba1 O4 Zn1 -41.85(15) 1_655 . . . ?
O8 Ba1 O4 Zn1 -161.28(13) 2_666 . . . ?
O9 Ba1 O4 Zn1 -110.08(12) 2_666 . . . ?
O3 Ba1 O4 Zn1 30.52(10) 2_556 . . . ?
O2 Ba1 O4 Zn1 19.9(2) 1_655 . . . ?
O7 Ba1 O4 Zn1 90.00(12) 2 . . . ?
B3 Ba1 O4 Zn1 -135.32(13) 2_666 . . . ?
B1 Ba1 O4 Zn1 -14.27(19) 1_655 . . . ?
B2 Ba1 O4 Zn1 114.99(14) 2 . . . ?
O5 Ba1 O4 Ba2 -21.7(2) 1_655 . . . ?
O5 Ba1 O4 Ba2 -81.49(11) 2 . . . ?
O1 Ba1 O4 Ba2 97.68(12) 1_655 . . . ?
O8 Ba1 O4 Ba2 -21.76(9) 2_666 . . . ?
O9 Ba1 O4 Ba2 29.44(9) 2_666 . . . ?
O3 Ba1 O4 Ba2 170.04(12) 2_556 . . . ?
O2 Ba1 O4 Ba2 159.40(10) 1_655 . . . ?
O7 Ba1 O4 Ba2 -130.48(11) 2 . . . ?
B3 Ba1 O4 Ba2 4.20(11) 2_666 . . . ?
B1 Ba1 O4 Ba2 125.25(14) 1_655 . . . ?
B2 Ba1 O4 Ba2 -105.49(13) 2 . . . ?
O8 Sc1 O5 B2 -142.8(3) 1_444 . . . ?
O6 Sc1 O5 B2 -105.3(6) 2_556 . . . ?
O7 Sc1 O5 B2 -43.1(3) 2 . . . ?
O2 Sc1 O5 B2 127.2(3) . . . . ?
O3 Sc1 O5 B2 42.5(3) 2_556 . . . ?
Ba2 Sc1 O5 B2 -94.1(3) 2 . . . ?
Ba1 Sc1 O5 B2 -110.9(3) 2 . . . ?
Ba2 Sc1 O5 B2 -15.3(4) 1_545 . . . ?
Ba1 Sc1 O5 B2 142.8(4) 1_455 . . . ?
Ba2 Sc1 O5 B2 165.2(3) 1_445 . . . ?
Ba1 Sc1 O5 B2 0.0(3) . . . . ?
O8 Sc1 O5 Ba1 74.35(13) 1_444 . . 1_455 ?
O6 Sc1 O5 Ba1 111.9(5) 2_556 . . 1_455 ?
O7 Sc1 O5 Ba1 174.10(12) 2 . . 1_455 ?
O2 Sc1 O5 Ba1 -15.61(13) . . . 1_455 ?
O3 Sc1 O5 Ba1 -100.35(13) 2_556 . . 1_455 ?
Ba2 Sc1 O5 Ba1 123.10(8) 2 . . 1_455 ?
Ba1 Sc1 O5 Ba1 106.25(15) 2 . . 1_455 ?
Ba2 Sc1 O5 Ba1 -158.12(5) 1_545 . . 1_455 ?
Ba2 Sc1 O5 Ba1 22.42(11) 1_445 . . 1_455 ?
Ba1 Sc1 O5 Ba1 -142.83(11) . . . 1_455 ?
O8 Sc1 O5 Ba1 -31.90(12) 1_444 . . 2 ?
O6 Sc1 O5 Ba1 5.6(6) 2_556 . . 2 ?
O7 Sc1 O5 Ba1 67.86(13) 2 . . 2 ?
O2 Sc1 O5 Ba1 -121.85(13) . . . 2 ?
O3 Sc1 O5 Ba1 153.40(11) 2_556 . . 2 ?
Ba2 Sc1 O5 Ba1 16.85(13) 2 . . 2 ?
Ba2 Sc1 O5 Ba1 95.63(13) 1_545 . . 2 ?
Ba1 Sc1 O5 Ba1 -106.25(15) 1_455 . . 2 ?
Ba2 Sc1 O5 Ba1 -83.83(9) 1_445 . . 2 ?
Ba1 Sc1 O5 Ba1 110.92(9) . . . 2 ?
O6 Ba2 O7 B2 -84.3(2) 2_566 . . . ?
O2 Ba2 O7 B2 123.2(3) 1_665 . . . ?
O4 Ba2 O7 B2 11.7(2) . . . . ?
O1 Ba2 O7 B2 -36.6(3) 2_566 . . . ?
O6 Ba2 O7 B2 172.2(3) 1_554 . . . ?
O9 Ba2 O7 B2 72.4(2) 2_666 . . . ?
B3 Ba2 O7 B2 97.7(3) 2_666 . . . ?
O8 Ba2 O7 B2 105.3(3) 2_666 . . . ?
O7 Ba2 O7 B2 -133.6(3) 2_565 . . . ?
O8 Ba2 O7 B2 158.5(2) 1_554 . . . ?
O6 Ba2 O7 Sc1 142.63(13) 2_566 . . 2 ?
O2 Ba2 O7 Sc1 -9.9(3) 1_665 . . 2 ?
O4 Ba2 O7 Sc1 -121.37(15) . . . 2 ?
O1 Ba2 O7 Sc1 -169.67(9) 2_566 . . 2 ?
O6 Ba2 O7 Sc1 39.11(9) 1_554 . . 2 ?
O9 Ba2 O7 Sc1 -60.62(12) 2_666 . . 2 ?
B3 Ba2 O7 Sc1 -35.36(13) 2_666 . . 2 ?
O8 Ba2 O7 Sc1 -27.72(9) 2_666 . . 2 ?
O7 Ba2 O7 Sc1 93.36(11) 2_565 . . 2 ?
B2 Ba2 O7 Sc1 -133.1(3) . . . 2 ?
O8 Ba2 O7 Sc1 25.47(11) 1_554 . . 2 ?
O6 Ba2 O7 Ba1 -0.3(4) 2_566 . . 2 ?
O2 Ba2 O7 Ba1 -152.8(3) 1_665 . . 2 ?
O4 Ba2 O7 Ba1 95.7(4) . . . 2 ?
O1 Ba2 O7 Ba1 47.4(4) 2_566 . . 2 ?
O6 Ba2 O7 Ba1 -103.8(4) 1_554 . . 2 ?
O9 Ba2 O7 Ba1 156.5(4) 2_666 . . 2 ?
B3 Ba2 O7 Ba1 -178.3(4) 2_666 . . 2 ?
O8 Ba2 O7 Ba1 -170.6(4) 2_666 . . 2 ?
O7 Ba2 O7 Ba1 -49.5(4) 2_565 . . 2 ?
B2 Ba2 O7 Ba1 84.0(4) . . . 2 ?
O8 Ba2 O7 Ba1 -117.4(4) 1_554 . . 2 ?
O6 Ba2 O7 Ba2 49.27(8) 2_566 . . 2_565 ?
O2 Ba2 O7 Ba2 -103.2(2) 1_665 . . 2_565 ?
O4 Ba2 O7 Ba2 145.26(13) . . . 2_565 ?
O1 Ba2 O7 Ba2 96.97(10) 2_566 . . 2_565 ?
O6 Ba2 O7 Ba2 -54.25(9) 1_554 . . 2_565 ?
O9 Ba2 O7 Ba2 -153.98(7) 2_666 . . 2_565 ?
B3 Ba2 O7 Ba2 -128.73(11) 2_666 . . 2_565 ?
O8 Ba2 O7 Ba2 -121.09(10) 2_666 . . 2_565 ?
O7 Ba2 O7 Ba2 0.0 2_565 . . 2_565 ?
B2 Ba2 O7 Ba2 133.6(3) . . . 2_565 ?
O8 Ba2 O7 Ba2 -67.89(9) 1_554 . . 2_565 ?
O4 Zn1 O9 B3 169.1(3) . . . . ?
O1 Zn1 O9 B3 26.0(3) . . . . ?
O3 Zn1 O9 B3 -86.6(3) 2_556 . . . ?
Ba1 Zn1 O9 B3 -137.6(3) . . . . ?
Ba1 Zn1 O9 B3 72.4(3) 1_455 . . . ?
O4 Zn1 O9 Ba1 33.7(3) . . . 2_666 ?
O1 Zn1 O9 Ba1 -109.5(2) . . . 2_666 ?
O3 Zn1 O9 Ba1 138.0(2) 2_556 . . 2_666 ?
Ba1 Zn1 O9 Ba1 87.0(2) . . . 2_666 ?
Ba1 Zn1 O9 Ba1 -63.0(3) 1_455 . . 2_666 ?
O4 Zn1 O9 Ba2 -101.82(15) . . . 2_666 ?
O1 Zn1 O9 Ba2 115.03(14) . . . 2_666 ?
O3 Zn1 O9 Ba2 2.48(19) 2_556 . . 2_666 ?
Ba1 Zn1 O9 Ba2 -48.54(11) . . . 2_666 ?
Ba1 Zn1 O9 Ba2 161.51(4) 1_455 . . 2_666 ?
Sc1 O2 B1 O1 79.8(4) . . . . ?
Ba2 O2 B1 O1 -120.4(4) 1_445 . . . ?
Ba1 O2 B1 O1 -17.7(4) 1_455 . . . ?
Sc1 O2 B1 O3 -99.5(4) . . . . ?
Ba2 O2 B1 O3 60.4(6) 1_445 . . . ?
Ba1 O2 B1 O3 163.0(4) 1_455 . . . ?
Sc1 O2 B1 Ba1 97.5(2) . . . 1_455 ?
Ba2 O2 B1 Ba1 -102.7(3) 1_445 . . 1_455 ?
Sc1 O2 B1 Ba2 135.4(3) . . . 2_566 ?
Ba2 O2 B1 Ba2 -64.8(6) 1_445 . . 2_566 ?
Ba1 O2 B1 Ba2 37.9(4) 1_455 . . 2_566 ?
Zn1 O1 B1 O2 -93.5(4) . . . . ?
Ba2 O1 B1 O2 133.4(3) 2_566 . . . ?
Ba1 O1 B1 O2 19.1(4) 1_455 . . . ?
Zn1 O1 B1 O3 85.8(4) . . . . ?
Ba2 O1 B1 O3 -47.4(5) 2_566 . . . ?
Ba1 O1 B1 O3 -161.6(4) 1_455 . . . ?
Zn1 O1 B1 Ba1 -112.59(19) . . . 1_455 ?
Ba2 O1 B1 Ba1 114.2(2) 2_566 . . 1_455 ?
Zn1 O1 B1 Ba2 133.2(3) . . . 2_566 ?
Ba1 O1 B1 Ba2 -114.2(2) 1_455 . . 2_566 ?
Zn1 O3 B1 O2 21.9(5) 2_556 . . . ?
Sc1 O3 B1 O2 155.5(3) 2_556 . . . ?
Ba1 O3 B1 O2 -78.3(4) 2_556 . . . ?
Zn1 O3 B1 O1 -157.3(3) 2_556 . . . ?
Sc1 O3 B1 O1 -23.8(6) 2_556 . . . ?
Ba1 O3 B1 O1 102.4(4) 2_556 . . . ?
Zn1 O3 B1 Ba1 124.4(11) 2_556 . . 1_455 ?
Sc1 O3 B1 Ba1 -102.0(11) 2_556 . . 1_455 ?
Ba1 O3 B1 Ba1 24.2(13) 2_556 . . 1_455 ?
Zn1 O3 B1 Ba2 170.26(15) 2_556 . . 2_566 ?
Sc1 O3 B1 Ba2 -56.2(3) 2_556 . . 2_566 ?
Ba1 O3 B1 Ba2 69.97(17) 2_556 . . 2_566 ?
Sc1 O5 B2 O4 -65.3(5) . . . . ?
Ba1 O5 B2 O4 72.7(5) 1_455 . . . ?
Ba1 O5 B2 O4 -176.5(3) 2 . . . ?
Sc1 O5 B2 O7 112.8(4) . . . . ?
Ba1 O5 B2 O7 -109.2(4) 1_455 . . . ?
Ba1 O5 B2 O7 1.7(4) 2 . . . ?
Sc1 O5 B2 Ba2 -137.4(9) . . . . ?
Ba1 O5 B2 Ba2 0.5(12) 1_455 . . . ?
Ba1 O5 B2 Ba2 111.4(10) 2 . . . ?
Sc1 O5 B2 Ba1 111.2(3) . . . 2 ?
Ba1 O5 B2 Ba1 -110.9(2) 1_455 . . 2 ?
Sc1 O5 B2 Ba1 0.0(4) . . . . ?
Ba1 O5 B2 Ba1 137.96(15) 1_455 . . . ?
Ba1 O5 B2 Ba1 -111.16(17) 2 . . . ?
Zn1 O4 B2 O5 -2.8(5) . . . . ?
Ba2 O4 B2 O5 -159.3(3) . . . . ?
Ba1 O4 B2 O5 96.2(4) . . . . ?
Zn1 O4 B2 O7 179.1(3) . . . . ?
Ba2 O4 B2 O7 22.6(4) . . . . ?
Ba1 O4 B2 O7 -81.9(4) . . . . ?
Zn1 O4 B2 Ba2 156.5(3) . . . . ?
Ba1 O4 B2 Ba2 -104.49(14) . . . . ?
Zn1 O4 B2 Ba1 -41(4) . . . 2 ?
Ba2 O4 B2 Ba1 163(4) . . . 2 ?
Ba1 O4 B2 Ba1 58(4) . . . 2 ?
Zn1 O4 B2 Ba1 -99.0(2) . . . . ?
Ba2 O4 B2 Ba1 104.49(14) . . . . ?
Sc1 O7 B2 O5 -111.2(4) 2 . . . ?
Ba1 O7 B2 O5 -1.5(4) 2 . . . ?
Ba2 O7 B2 O5 161.7(4) . . . . ?
Ba2 O7 B2 O5 88.6(5) 2_565 . . . ?
Sc1 O7 B2 O4 66.9(5) 2 . . . ?
Ba1 O7 B2 O4 176.6(4) 2 . . . ?
Ba2 O7 B2 O4 -20.2(4) . . . . ?
Ba2 O7 B2 O4 -93.3(5) 2_565 . . . ?
Sc1 O7 B2 Ba2 87.1(3) 2 . . . ?
Ba1 O7 B2 Ba2 -163.23(12) 2 . . . ?
Ba2 O7 B2 Ba2 -73.1(3) 2_565 . . . ?
Sc1 O7 B2 Ba1 -109.7(3) 2 . . 2 ?
Ba2 O7 B2 Ba1 163.23(12) . . . 2 ?
Ba2 O7 B2 Ba1 90.1(3) 2_565 . . 2 ?
Sc1 O7 B2 Ba1 7.6(4) 2 . . . ?
Ba1 O7 B2 Ba1 117.33(13) 2 . . . ?
Ba2 O7 B2 Ba1 -79.44(13) . . . . ?
Ba2 O7 B2 Ba1 -152.5(2) 2_565 . . . ?
O6 Ba2 B2 O5 -31.5(10) 2_566 . . . ?
O2 Ba2 B2 O5 126.6(10) 1_665 . . . ?
O4 Ba2 B2 O5 83.3(10) . . . . ?
O1 Ba2 B2 O5 30.7(10) 2_566 . . . ?
O6 Ba2 B2 O5 -124.7(10) 1_554 . . . ?
O7 Ba2 B2 O5 -118.1(11) . . . . ?
O9 Ba2 B2 O5 133.5(10) 2_666 . . . ?
B3 Ba2 B2 O5 159.5(10) 2_666 . . . ?
O8 Ba2 B2 O5 177.0(10) 2_666 . . . ?
O7 Ba2 B2 O5 -64.8(10) 2_565 . . . ?
O8 Ba2 B2 O5 -143.8(10) 1_554 . . . ?
O6 Ba2 B2 O4 -114.9(2) 2_566 . . . ?
O2 Ba2 B2 O4 43.3(4) 1_665 . . . ?
O1 Ba2 B2 O4 -52.7(3) 2_566 . . . ?
O6 Ba2 B2 O4 152.0(2) 1_554 . . . ?
O7 Ba2 B2 O4 158.6(4) . . . . ?
O9 Ba2 B2 O4 50.2(2) 2_666 . . . ?
B3 Ba2 B2 O4 76.2(3) 2_666 . . . ?
O8 Ba2 B2 O4 93.7(2) 2_666 . . . ?
O7 Ba2 B2 O4 -148.1(2) 2_565 . . . ?
O8 Ba2 B2 O4 132.8(2) 1_554 . . . ?
O6 Ba2 B2 O7 86.6(2) 2_566 . . . ?
O2 Ba2 B2 O7 -115.3(3) 1_665 . . . ?
O4 Ba2 B2 O7 -158.6(4) . . . . ?
O1 Ba2 B2 O7 148.7(2) 2_566 . . . ?
O6 Ba2 B2 O7 -6.6(2) 1_554 . . . ?
O9 Ba2 B2 O7 -108.4(2) 2_666 . . . ?
B3 Ba2 B2 O7 -82.4(2) 2_666 . . . ?
O8 Ba2 B2 O7 -64.9(2) 2_666 . . . ?
O7 Ba2 B2 O7 53.3(3) 2_565 . . . ?
O8 Ba2 B2 O7 -25.8(3) 1_554 . . . ?
O6 Ba2 B2 Ba1 66.96(18) 2_566 . . 2 ?
O2 Ba2 B2 Ba1 -134.9(2) 1_665 . . 2 ?
O4 Ba2 B2 Ba1 -178.2(4) . . . 2 ?
O1 Ba2 B2 Ba1 129.16(18) 2_566 . . 2 ?
O6 Ba2 B2 Ba1 -26.22(17) 1_554 . . 2 ?
O7 Ba2 B2 Ba1 -19.59(16) . . . 2 ?
O9 Ba2 B2 Ba1 -128.03(18) 2_666 . . 2 ?
B3 Ba2 B2 Ba1 -101.99(19) 2_666 . . 2 ?
O8 Ba2 B2 Ba1 -84.48(18) 2_666 . . 2 ?
O7 Ba2 B2 Ba1 33.7(2) 2_565 . . 2 ?
O8 Ba2 B2 Ba1 -45.3(2) 1_554 . . 2 ?
O6 Ba2 B2 Ba1 -171.71(11) 2_566 . . . ?
O2 Ba2 B2 Ba1 -13.6(3) 1_665 . . . ?
O4 Ba2 B2 Ba1 -56.9(2) . . . . ?
O1 Ba2 B2 Ba1 -109.51(10) 2_566 . . . ?
O6 Ba2 B2 Ba1 95.10(9) 1_554 . . . ?
O7 Ba2 B2 Ba1 101.7(2) . . . . ?
O9 Ba2 B2 Ba1 -6.70(9) 2_666 . . . ?
B3 Ba2 B2 Ba1 19.34(11) 2_666 . . . ?
O8 Ba2 B2 Ba1 36.84(8) 2_666 . . . ?
O7 Ba2 B2 Ba1 155.01(8) 2_565 . . . ?
O8 Ba2 B2 Ba1 75.98(12) 1_554 . . . ?
O5 Ba1 B2 O5 111.5(3) 1_655 . . . ?
O5 Ba1 B2 O5 87.3(3) 2 . . . ?
O1 Ba1 B2 O5 -86.5(3) 1_655 . . . ?
O8 Ba1 B2 O5 151.4(3) 2_666 . . . ?
O9 Ba1 B2 O5 -160.8(3) 2_666 . . . ?
O4 Ba1 B2 O5 -114.4(4) . . . . ?
O3 Ba1 B2 O5 -35.4(2) 2_556 . . . ?
O2 Ba1 B2 O5 -2.4(4) 1_655 . . . ?
O7 Ba1 B2 O5 32.7(2) 2 . . . ?
B3 Ba1 B2 O5 173.4(3) 2_666 . . . ?
B1 Ba1 B2 O5 -43.6(4) 1_655 . . . ?
B2 Ba1 B2 O5 61.0(3) 2 . . . ?
O5 Ba1 B2 O4 -134.1(2) 1_655 . . . ?
O5 Ba1 B2 O4 -158.2(3) 2 . . . ?
O1 Ba1 B2 O4 27.9(4) 1_655 . . . ?
O8 Ba1 B2 O4 -94.1(3) 2_666 . . . ?
O9 Ba1 B2 O4 -46.4(3) 2_666 . . . ?
O3 Ba1 B2 O4 79.1(3) 2_556 . . . ?
O2 Ba1 B2 O4 112.0(3) 1_655 . . . ?
O7 Ba1 B2 O4 147.2(3) 2 . . . ?
B3 Ba1 B2 O4 -72.2(3) 2_666 . . . ?
B1 Ba1 B2 O4 70.8(3) 1_655 . . . ?
B2 Ba1 B2 O4 175.4(4) 2 . . . ?
O5 Ba1 B2 O7 -15.1(4) 1_655 . . . ?
O5 Ba1 B2 O7 -39.2(2) 2 . . . ?
O1 Ba1 B2 O7 146.9(2) 1_655 . . . ?
O8 Ba1 B2 O7 24.9(2) 2_666 . . . ?
O9 Ba1 B2 O7 72.6(3) 2_666 . . . ?
O4 Ba1 B2 O7 119.0(4) . . . . ?
O3 Ba1 B2 O7 -161.9(3) 2_556 . . . ?
O2 Ba1 B2 O7 -129.0(2) 1_655 . . . ?
O7 Ba1 B2 O7 -93.8(3) 2 . . . ?
B3 Ba1 B2 O7 46.8(3) 2_666 . . . ?
B1 Ba1 B2 O7 -170.2(2) 1_655 . . . ?
B2 Ba1 B2 O7 -65.6(2) 2 . . . ?
O5 Ba1 B2 Ba2 -80.53(17) 1_655 . . . ?
O5 Ba1 B2 Ba2 -104.70(12) 2 . . . ?
O1 Ba1 B2 Ba2 81.45(19) 1_655 . . . ?
O8 Ba1 B2 Ba2 -40.60(9) 2_666 . . . ?
O9 Ba1 B2 Ba2 7.17(9) 2_666 . . . ?
O4 Ba1 B2 Ba2 53.5(2) . . . . ?
O3 Ba1 B2 Ba2 132.60(12) 2_556 . . . ?
O2 Ba1 B2 Ba2 165.54(9) 1_655 . . . ?
O7 Ba1 B2 Ba2 -159.31(13) 2 . . . ?
B3 Ba1 B2 Ba2 -18.63(11) 2_666 . . . ?
B1 Ba1 B2 Ba2 124.36(18) 1_655 . . . ?
B2 Ba1 B2 Ba2 -131.1(2) 2 . . . ?
O5 Ba1 B2 Ba1 50.5(3) 1_655 . . 2 ?
O5 Ba1 B2 Ba1 26.37(13) 2 . . 2 ?
O1 Ba1 B2 Ba1 -147.48(13) 1_655 . . 2 ?
O8 Ba1 B2 Ba1 90.47(16) 2_666 . . 2 ?
O9 Ba1 B2 Ba1 138.24(15) 2_666 . . 2 ?
O4 Ba1 B2 Ba1 -175.4(4) . . . 2 ?
O3 Ba1 B2 Ba1 -96.33(18) 2_556 . . 2 ?
O2 Ba1 B2 Ba1 -63.4(2) 1_655 . . 2 ?
O7 Ba1 B2 Ba1 -28.23(12) 2 . . 2 ?
B3 Ba1 B2 Ba1 112.45(17) 2_666 . . 2 ?
B1 Ba1 B2 Ba1 -104.6(2) 1_655 . . 2 ?
B2 Ba1 B2 Ba1 0.0 2 . . 2 ?
Sc1 O6 B3 O8 -98.5(4) 2_556 . . . ?
Ba2 O6 B3 O8 110.9(4) 2_566 . . . ?
Ba2 O6 B3 O8 8.7(5) 1_556 . . . ?
Sc1 O6 B3 O9 77.8(5) 2_556 . . . ?
Ba2 O6 B3 O9 -72.8(5) 2_566 . . . ?
Ba2 O6 B3 O9 -175.0(3) 1_556 . . . ?
Sc1 O6 B3 Ba2 -9.3(4) 2_556 . . 2_666 ?
Ba2 O6 B3 Ba2 -159.86(13) 2_566 . . 2_666 ?
Ba2 O6 B3 Ba2 97.9(2) 1_556 . . 2_666 ?
Sc1 O6 B3 Ba1 172.1(5) 2_556 . . 2_666 ?
Ba2 O6 B3 Ba1 21.6(9) 2_566 . . 2_666 ?
Ba2 O6 B3 Ba1 -80.7(7) 1_556 . . 2_666 ?
Sc1 O6 B3 Ba2 -107.2(3) 2_556 . . 1_556 ?
Ba2 O6 B3 Ba2 102.2(3) 2_566 . . 1_556 ?
Sc1 O8 B3 O6 76.4(10) 1_666 . . . ?
Ba1 O8 B3 O6 -152.5(4) 2_666 . . . ?
Ba2 O8 B3 O6 110.9(4) 2_666 . . . ?
Ba2 O8 B3 O6 -7.1(4) 1_556 . . . ?
Sc1 O8 B3 O9 -100.1(9) 1_666 . . . ?
Ba1 O8 B3 O9 31.0(4) 2_666 . . . ?
Ba2 O8 B3 O9 -65.5(3) 2_666 . . . ?
Ba2 O8 B3 O9 176.4(4) 1_556 . . . ?
Sc1 O8 B3 Ba2 -34.6(9) 1_666 . . 2_666 ?
Ba1 O8 B3 Ba2 96.56(10) 2_666 . . 2_666 ?
Ba2 O8 B3 Ba2 -118.08(9) 1_556 . . 2_666 ?
Sc1 O8 B3 Ba1 -131.1(9) 1_666 . . 2_666 ?
Ba2 O8 B3 Ba1 -96.56(10) 2_666 . . 2_666 ?
Ba2 O8 B3 Ba1 145.36(11) 1_556 . . 2_666 ?
Sc1 O8 B3 Ba2 83.5(9) 1_666 . . 1_556 ?
Ba1 O8 B3 Ba2 -145.36(11) 2_666 . . 1_556 ?
Ba2 O8 B3 Ba2 118.08(9) 2_666 . . 1_556 ?
Zn1 O9 B3 O6 -0.5(5) . . . . ?
Ba1 O9 B3 O6 152.8(4) 2_666 . . . ?
Ba2 O9 B3 O6 -109.6(4) 2_666 . . . ?
Zn1 O9 B3 O8 175.9(3) . . . . ?
Ba1 O9 B3 O8 -30.8(4) 2_666 . . . ?
Ba2 O9 B3 O8 66.8(4) 2_666 . . . ?
Zn1 O9 B3 Ba2 109.1(2) . . . 2_666 ?
Ba1 O9 B3 Ba2 -97.60(10) 2_666 . . 2_666 ?
Zn1 O9 B3 Ba1 -153.3(3) . . . 2_666 ?
Ba2 O9 B3 Ba1 97.60(10) 2_666 . . 2_666 ?
Zn1 O9 B3 Ba2 -30(2) . . . 1_556 ?
Ba1 O9 B3 Ba2 123(2) 2_666 . . 1_556 ?
Ba2 O9 B3 Ba2 -139(2) 2_666 . . 1_556 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.241
####################################################################### 
# 
# 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 1832618'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B8 Ba4 O24 Sc2 Zn5'
_chemical_formula_weight         1436.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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                   9.3331(12)
_cell_length_b                   9.4897(12)
_cell_length_c                   12.7792(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1990(10)
_cell_angle_gamma                90.00
_cell_volume                     1081.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4013
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    13.291
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2070
_exptl_absorpt_correction_T_max  0.2769
_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            6395
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         27.51
_reflns_number_total             2476
_reflns_number_gt                2291
_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)+(0.0384P)²+2.6316P] 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       0.00112(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2476
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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 0.34556(3) -0.10907(3) 0.64352(2) 0.01045(10) Uani 1 1 d . . .
Ba2 Ba 0.84095(3) 0.40089(3) 0.59134(2) 0.00981(10) Uani 1 1 d . . .
Zn1 Zn 0.43832(6) 0.27463(6) 0.53924(4) 0.01151(14) Uani 1 1 d . . .
Zn2 Zn 0.26498(6) 0.46510(6) 0.67660(4) 0.01095(14) Uani 1 1 d . . .
Zn3 Zn 0.81157(13) 0.73593(12) 0.69394(10) 0.0165(2) Uani 0.50 1 d P . .
Sc1 Sc 1.04254(12) 0.51011(11) 0.88576(9) 0.0203(2) Uani 1 1 d . . .
B1 B 0.9250(5) 0.1911(6) 0.8184(4) 0.0093(9) Uani 1 1 d . . .
B2 B 0.4705(6) 0.4450(5) 0.3696(4) 0.0095(9) Uani 1 1 d . . .
B3 B 0.6601(6) 0.0513(5) 0.6143(4) 0.0107(10) Uani 1 1 d . . .
B4 B 0.1534(6) 0.2230(5) 0.5525(4) 0.0087(9) Uani 1 1 d . . .
O1 O 0.5234(4) 0.1050(4) 0.6098(3) 0.0184(8) Uani 1 1 d . . .
O2 O 0.4578(4) 0.4336(3) 0.6509(3) 0.0100(6) Uani 1 1 d . . .
O3 O 0.9929(4) 0.6023(3) 0.7265(3) 0.0109(7) Uani 1 1 d . . .
O4 O 0.1721(4) 0.6433(4) 0.6270(3) 0.0134(7) Uani 1 1 d . . .
O5 O 0.1104(4) 0.0857(3) 0.5433(3) 0.0118(7) Uani 1 1 d . . .
O6 O 0.9450(4) 0.3346(3) 0.8094(3) 0.0145(7) Uani 1 1 d . . .
O7 O 0.1340(3) 0.3022(3) 0.6384(3) 0.0104(6) Uani 1 1 d . . .
O8 O 0.2183(3) 0.2868(3) 0.4801(3) 0.0103(6) Uani 1 1 d . . .
O9 O 0.7621(4) 0.1217(3) 0.5749(3) 0.0116(7) Uani 1 1 d . . .
O10 O 0.3008(4) 0.4216(4) 0.8337(3) 0.0139(7) Uani 1 1 d . . .
O11 O 0.6758(4) 0.5726(4) 0.6877(3) 0.0123(7) Uani 1 1 d . . .
O12 O 0.5504(3) 0.3506(4) 0.4468(3) 0.0119(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 O9 2.675(3) 3_656 ?
Ba1 O1 2.737(3) . ?
Ba1 O2 2.754(3) 2_646 ?
Ba1 O11 2.814(3) 2_646 ?
Ba1 O4 2.826(3) 1_545 ?
Ba1 O12 2.862(3) 3_656 ?
Ba1 O5 2.865(3) . ?
Ba1 O6 2.994(3) 2_646 ?
Ba1 B2 3.184(5) 4_566 ?
Ba1 O10 3.239(4) 2_646 ?
Ba1 B1 3.307(5) 2_646 ?
Ba1 B3 3.325(5) 3_656 ?
Ba2 O3 2.683(3) . ?
Ba2 O6 2.740(3) . ?
Ba2 O9 2.741(3) . ?
Ba2 O11 2.770(3) . ?
Ba2 O7 2.783(3) 1_655 ?
Ba2 O4 2.789(3) 3_666 ?
Ba2 O12 2.834(3) . ?
Ba2 O8 3.102(3) 3_666 ?
Ba2 B2 3.420(5) 3_666 ?
Ba2 Zn2 3.5096(7) 3_666 ?
Ba2 Zn1 3.8106(7) . ?
Ba2 Zn2 3.8301(8) 1_655 ?
Zn1 O1 1.900(3) . ?
Zn1 O12 1.934(3) . ?
Zn1 O8 1.970(3) . ?
Zn1 O2 2.047(3) . ?
Zn1 Ba1 3.8442(7) 3_656 ?
Zn2 O4 1.921(3) . ?
Zn2 O7 1.942(3) . ?
Zn2 O2 1.946(3) . ?
Zn2 O10 1.979(3) . ?
Zn2 Zn3 2.9455(13) 2_646 ?
Zn2 Ba2 3.5096(7) 3_666 ?
Zn2 Ba1 3.7484(7) 2_656 ?
Zn2 Ba2 3.8301(8) 1_455 ?
Zn3 O11 1.989(4) . ?
Zn3 O10 2.028(3) 2_656 ?
Zn3 O3 2.056(3) . ?
Zn3 O7 2.145(3) 2_656 ?
Zn3 O8 2.169(3) 3_666 ?
Zn3 O6 2.469(4) 2_756 ?
Zn3 B1 2.545(5) 2_756 ?
Zn3 Zn2 2.9455(13) 2_656 ?
Zn3 Sc1 3.2375(16) 2_756 ?
Zn3 Ba2 3.9032(13) 2_756 ?
Sc1 O6 2.007(3) . ?
Sc1 O5 2.034(4) 2_656 ?
Sc1 O9 2.039(3) 2_756 ?
Sc1 O5 2.128(3) 4_666 ?
Sc1 O3 2.137(3) . ?
Sc1 B3 2.803(5) 2_756 ?
Sc1 Zn3 3.2375(16) 2_746 ?
Sc1 Sc1 3.250(2) 3_767 ?
Sc1 Ba1 3.7064(12) 2_656 ?
Sc1 Ba1 3.7711(11) 4_666 ?
Sc1 Ba2 3.8512(12) 2_756 ?
B1 O3 1.373(6) 2_746 ?
B1 O4 1.373(6) 2_646 ?
B1 O6 1.384(6) . ?
B1 Zn3 2.545(5) 2_746 ?
B1 Ba1 3.307(5) 2_656 ?
B2 O11 1.356(6) 3_666 ?
B2 O12 1.377(6) . ?
B2 O2 1.395(6) 3_666 ?
B2 Ba1 3.184(5) 4_565 ?
B2 Ba2 3.420(5) 3_666 ?
B3 O1 1.359(6) . ?
B3 O9 1.374(6) . ?
B3 O10 1.395(6) 2_646 ?
B3 Sc1 2.803(5) 2_746 ?
B3 Ba1 3.325(5) 3_656 ?
B4 O5 1.358(6) . ?
B4 O8 1.385(6) . ?
B4 O7 1.386(6) . ?
O2 B2 1.395(6) 3_666 ?
O2 Ba1 2.754(3) 2_656 ?
O3 B1 1.373(6) 2_756 ?
O4 B1 1.373(6) 2_656 ?
O4 Ba2 2.789(3) 3_666 ?
O4 Ba1 2.826(3) 1_565 ?
O5 Sc1 2.034(4) 2_646 ?
O5 Sc1 2.128(3) 4_465 ?
O6 Zn3 2.469(4) 2_746 ?
O6 Ba1 2.994(3) 2_656 ?
O7 Zn3 2.145(3) 2_646 ?
O7 Ba2 2.783(3) 1_455 ?
O8 Zn3 2.169(3) 3_666 ?
O8 Ba2 3.102(3) 3_666 ?
O9 Sc1 2.039(3) 2_746 ?
O9 Ba1 2.676(3) 3_656 ?
O10 B3 1.395(6) 2_656 ?
O10 Zn3 2.028(3) 2_646 ?
O10 Ba1 3.239(4) 2_656 ?
O11 B2 1.356(6) 3_666 ?
O11 Ba1 2.814(3) 2_656 ?
O12 Ba1 2.862(3) 3_656 ?

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
O9 Ba1 O1 85.81(11) 3_656 . ?
O9 Ba1 O2 160.17(10) 3_656 2_646 ?
O1 Ba1 O2 77.11(11) . 2_646 ?
O9 Ba1 O11 137.50(10) 3_656 2_646 ?
O1 Ba1 O11 81.34(11) . 2_646 ?
O2 Ba1 O11 49.98(9) 2_646 2_646 ?
O9 Ba1 O4 81.66(10) 3_656 1_545 ?
O1 Ba1 O4 165.07(11) . 1_545 ?
O2 Ba1 O4 113.52(10) 2_646 1_545 ?
O11 Ba1 O4 113.45(10) 2_646 1_545 ?
O9 Ba1 O12 67.10(10) 3_656 3_656 ?
O1 Ba1 O12 103.72(10) . 3_656 ?
O2 Ba1 O12 107.02(9) 2_646 3_656 ?
O11 Ba1 O12 155.39(9) 2_646 3_656 ?
O4 Ba1 O12 63.85(9) 1_545 3_656 ?
O9 Ba1 O5 63.96(10) 3_656 . ?
O1 Ba1 O5 82.57(10) . . ?
O2 Ba1 O5 122.53(9) 2_646 . ?
O11 Ba1 O5 74.25(9) 2_646 . ?
O4 Ba1 O5 99.02(9) 1_545 . ?
O12 Ba1 O5 130.00(9) 3_656 . ?
O9 Ba1 O6 96.81(10) 3_656 2_646 ?
O1 Ba1 O6 142.33(10) . 2_646 ?
O2 Ba1 O6 102.85(9) 2_646 2_646 ?
O11 Ba1 O6 71.46(9) 2_646 2_646 ?
O4 Ba1 O6 48.20(9) 1_545 2_646 ?
O12 Ba1 O6 111.92(9) 3_656 2_646 ?
O5 Ba1 O6 65.51(9) . 2_646 ?
O9 Ba1 B2 153.18(11) 3_656 4_566 ?
O1 Ba1 B2 72.76(12) . 4_566 ?
O2 Ba1 B2 25.90(11) 2_646 4_566 ?
O11 Ba1 B2 25.17(12) 2_646 4_566 ?
O4 Ba1 B2 121.48(11) 1_545 4_566 ?
O12 Ba1 B2 132.89(12) 3_656 4_566 ?
O5 Ba1 B2 96.70(12) . 4_566 ?
O6 Ba1 B2 90.89(11) 2_646 4_566 ?
O9 Ba1 O10 98.97(9) 3_656 2_646 ?
O1 Ba1 O10 45.43(9) . 2_646 ?
O2 Ba1 O10 61.79(9) 2_646 2_646 ?
O11 Ba1 O10 100.21(9) 2_646 2_646 ?
O4 Ba1 O10 128.87(9) 1_545 2_646 ?
O12 Ba1 O10 69.52(9) 3_656 2_646 ?
O5 Ba1 O10 127.40(9) . 2_646 ?
O6 Ba1 O10 163.18(9) 2_646 2_646 ?
B2 Ba1 O10 77.56(11) 4_566 2_646 ?
O9 Ba1 B1 93.46(11) 3_656 2_646 ?
O1 Ba1 B1 166.86(11) . 2_646 ?
O2 Ba1 B1 105.46(11) 2_646 2_646 ?
O11 Ba1 B1 90.49(11) 2_646 2_646 ?
O4 Ba1 B1 24.29(11) 1_545 2_646 ?
O12 Ba1 B1 87.99(11) 3_656 2_646 ?
O5 Ba1 B1 85.32(11) . 2_646 ?
O6 Ba1 B1 24.73(11) 2_646 2_646 ?
B2 Ba1 B1 103.74(13) 4_566 2_646 ?
O10 Ba1 B1 147.18(11) 2_646 2_646 ?
O9 Ba1 B3 23.42(11) 3_656 3_656 ?
O1 Ba1 B3 63.53(13) . 3_656 ?
O2 Ba1 B3 137.05(11) 2_646 3_656 ?
O11 Ba1 B3 132.41(11) 2_646 3_656 ?
O4 Ba1 B3 102.84(11) 1_545 3_656 ?
O12 Ba1 B3 68.92(11) 3_656 3_656 ?
O5 Ba1 B3 70.44(11) . 3_656 ?
O6 Ba1 B3 118.58(11) 2_646 3_656 ?
B2 Ba1 B3 135.47(12) 4_566 3_656 ?
O10 Ba1 B3 77.96(11) 2_646 3_656 ?
B1 Ba1 B3 116.82(13) 2_646 3_656 ?
O3 Ba2 O6 63.12(10) . . ?
O3 Ba2 O9 144.76(10) . . ?
O6 Ba2 O9 82.09(10) . . ?
O3 Ba2 O11 63.41(10) . . ?
O6 Ba2 O11 76.06(10) . . ?
O9 Ba2 O11 115.50(10) . . ?
O3 Ba2 O7 78.58(10) . 1_655 ?
O6 Ba2 O7 70.89(10) . 1_655 ?
O9 Ba2 O7 85.17(9) . 1_655 ?
O11 Ba2 O7 137.93(10) . 1_655 ?
O3 Ba2 O4 127.56(10) . 3_666 ?
O6 Ba2 O4 151.74(10) . 3_666 ?
O9 Ba2 O4 81.18(10) . 3_666 ?
O11 Ba2 O4 131.94(10) . 3_666 ?
O7 Ba2 O4 85.12(9) 1_655 3_666 ?
O3 Ba2 O12 139.58(10) . . ?
O6 Ba2 O12 127.41(10) . . ?
O9 Ba2 O12 66.66(10) . . ?
O11 Ba2 O12 80.67(10) . . ?
O7 Ba2 O12 140.71(9) 1_655 . ?
O4 Ba2 O12 64.67(9) 3_666 . ?
O3 Ba2 O8 61.52(9) . 3_666 ?
O6 Ba2 O8 119.83(9) . 3_666 ?
O9 Ba2 O8 151.68(9) . 3_666 ?
O11 Ba2 O8 59.64(9) . 3_666 ?
O7 Ba2 O8 117.61(9) 1_655 3_666 ?
O4 Ba2 O8 84.15(9) 3_666 3_666 ?
O12 Ba2 O8 85.18(9) . 3_666 ?
O3 Ba2 B2 84.95(11) . 3_666 ?
O6 Ba2 B2 90.61(11) . 3_666 ?
O9 Ba2 B2 101.76(11) . 3_666 ?
O11 Ba2 B2 22.29(11) . 3_666 ?
O7 Ba2 B2 159.34(11) 1_655 3_666 ?
O4 Ba2 B2 115.02(11) 3_666 3_666 ?
O12 Ba2 B2 58.42(11) . 3_666 ?
O8 Ba2 B2 63.20(10) 3_666 3_666 ?
O3 Ba2 Zn2 108.21(7) . 3_666 ?
O6 Ba2 Zn2 171.33(7) . 3_666 ?
O9 Ba2 Zn2 106.49(7) . 3_666 ?
O11 Ba2 Zn2 100.81(7) . 3_666 ?
O7 Ba2 Zn2 107.95(7) 1_655 3_666 ?
O4 Ba2 Zn2 33.07(7) 3_666 3_666 ?
O12 Ba2 Zn2 59.05(7) . 3_666 ?
O8 Ba2 Zn2 52.58(6) 3_666 3_666 ?
B2 Ba2 Zn2 88.92(9) 3_666 3_666 ?
O3 Ba2 Zn1 130.00(7) . . ?
O6 Ba2 Zn1 98.06(7) . . ?
O9 Ba2 Zn1 56.91(7) . . ?
O11 Ba2 Zn1 67.23(7) . . ?
O7 Ba2 Zn1 141.92(7) 1_655 . ?
O4 Ba2 Zn1 91.66(7) 3_666 . ?
O12 Ba2 Zn1 29.44(7) . . ?
O8 Ba2 Zn1 99.68(6) 3_666 . ?
B2 Ba2 Zn1 47.39(9) 3_666 . ?
Zn2 Ba2 Zn1 87.980(14) 3_666 . ?
O3 Ba2 Zn2 53.02(7) . 1_655 ?
O6 Ba2 Zn2 73.83(7) . 1_655 ?
O9 Ba2 Zn2 114.02(7) . 1_655 ?
O11 Ba2 Zn2 116.36(7) . 1_655 ?
O7 Ba2 Zn2 29.00(7) 1_655 1_655 ?
O4 Ba2 Zn2 92.53(7) 3_666 1_655 ?
O12 Ba2 Zn2 157.11(6) . 1_655 ?
O8 Ba2 Zn2 90.64(6) 3_666 1_655 ?
B2 Ba2 Zn2 137.89(9) 3_666 1_655 ?
Zn2 Ba2 Zn2 100.907(13) 3_666 1_655 ?
Zn1 Ba2 Zn2 169.210(14) . 1_655 ?
O1 Zn1 O12 112.33(15) . . ?
O1 Zn1 O8 118.25(15) . . ?
O12 Zn1 O8 115.75(14) . . ?
O1 Zn1 O2 110.80(16) . . ?
O12 Zn1 O2 101.44(14) . . ?
O8 Zn1 O2 95.27(13) . . ?
O1 Zn1 Ba2 86.06(11) . . ?
O12 Zn1 Ba2 46.05(10) . . ?
O8 Zn1 Ba2 155.58(10) . . ?
O2 Zn1 Ba2 76.51(9) . . ?
O1 Zn1 Ba1 73.82(12) . 3_656 ?
O12 Zn1 Ba1 46.01(10) . 3_656 ?
O8 Zn1 Ba1 117.74(10) . 3_656 ?
O2 Zn1 Ba1 140.37(9) . 3_656 ?
Ba2 Zn1 Ba1 64.352(12) . 3_656 ?
O4 Zn2 O7 115.40(14) . . ?
O4 Zn2 O2 115.43(14) . . ?
O7 Zn2 O2 112.37(14) . . ?
O4 Zn2 O10 116.27(14) . . ?
O7 Zn2 O10 89.65(14) . . ?
O2 Zn2 O10 104.59(14) . . ?
O4 Zn2 Zn3 132.42(10) . 2_646 ?
O7 Zn2 Zn3 46.69(10) . 2_646 ?
O2 Zn2 Zn3 111.81(10) . 2_646 ?
O10 Zn2 Zn3 43.33(10) . 2_646 ?
O4 Zn2 Ba2 52.39(10) . 3_666 ?
O7 Zn2 Ba2 93.93(10) . 3_666 ?
O2 Zn2 Ba2 84.19(10) . 3_666 ?
O10 Zn2 Ba2 168.45(11) . 3_666 ?
Zn3 Zn2 Ba2 140.39(3) 2_646 3_666 ?
O4 Zn2 Ba1 128.97(11) . 2_656 ?
O7 Zn2 Ba1 115.41(10) . 2_656 ?
O2 Zn2 Ba1 45.33(10) . 2_656 ?
O10 Zn2 Ba1 59.76(11) . 2_656 ?
Zn3 Zn2 Ba1 82.49(3) 2_646 2_656 ?
Ba2 Zn2 Ba1 127.494(16) 3_666 2_656 ?
O4 Zn2 Ba2 73.65(10) . 1_455 ?
O7 Zn2 Ba2 44.02(9) . 1_455 ?
O2 Zn2 Ba2 148.99(10) . 1_455 ?
O10 Zn2 Ba2 96.08(10) . 1_455 ?
Zn3 Zn2 Ba2 68.93(3) 2_646 1_455 ?
Ba2 Zn2 Ba2 79.093(13) 3_666 1_455 ?
Ba1 Zn2 Ba2 151.357(17) 2_656 1_455 ?
O11 Zn3 O10 112.30(15) . 2_656 ?
O11 Zn3 O3 90.25(14) . . ?
O10 Zn3 O3 157.45(15) 2_656 . ?
O11 Zn3 O7 103.19(14) . 2_656 ?
O10 Zn3 O7 82.93(13) 2_656 2_656 ?
O3 Zn3 O7 92.36(13) . 2_656 ?
O11 Zn3 O8 89.68(14) . 3_666 ?
O10 Zn3 O8 90.25(14) 2_656 3_666 ?
O3 Zn3 O8 89.70(13) . 3_666 ?
O7 Zn3 O8 166.94(14) 2_656 3_666 ?
O11 Zn3 O6 150.88(14) . 2_756 ?
O10 Zn3 O6 95.66(14) 2_656 2_756 ?
O3 Zn3 O6 62.02(12) . 2_756 ?
O7 Zn3 O6 87.63(12) 2_656 2_756 ?
O8 Zn3 O6 81.95(12) 3_666 2_756 ?
O11 Zn3 B1 118.90(16) . 2_756 ?
O10 Zn3 B1 126.42(17) 2_656 2_756 ?
O3 Zn3 B1 32.57(15) . 2_756 ?
O7 Zn3 B1 99.38(15) 2_656 2_756 ?
O8 Zn3 B1 75.74(15) 3_666 2_756 ?
O6 Zn3 B1 31.99(14) 2_756 2_756 ?
O11 Zn3 Zn2 109.88(11) . 2_656 ?
O10 Zn3 Zn2 42.05(10) 2_656 2_656 ?
O3 Zn3 Zn2 131.57(11) . 2_656 ?
O7 Zn3 Zn2 41.20(9) 2_656 2_656 ?
O8 Zn3 Zn2 132.09(10) 3_666 2_656 ?
O6 Zn3 Zn2 96.14(9) 2_756 2_656 ?
B1 Zn3 Zn2 123.86(12) 2_756 2_656 ?
O11 Zn3 Sc1 159.41(11) . 2_756 ?
O10 Zn3 Sc1 59.38(11) 2_656 2_756 ?
O3 Zn3 Sc1 99.30(10) . 2_756 ?
O7 Zn3 Sc1 94.65(10) 2_656 2_756 ?
O8 Zn3 Sc1 72.29(9) 3_666 2_756 ?
O6 Zn3 Sc1 38.29(8) 2_756 2_756 ?
B1 Zn3 Sc1 67.11(12) 2_756 2_756 ?
Zn2 Zn3 Sc1 77.16(4) 2_656 2_756 ?
O11 Zn3 Ba2 136.70(11) . 2_756 ?
O10 Zn3 Ba2 93.07(11) 2_656 2_756 ?
O3 Zn3 Ba2 69.03(10) . 2_756 ?
O7 Zn3 Ba2 43.77(9) 2_656 2_756 ?
O8 Zn3 Ba2 126.09(9) 3_666 2_756 ?
O6 Zn3 Ba2 44.17(8) 2_756 2_756 ?
B1 Zn3 Ba2 59.58(12) 2_756 2_756 ?
Zn2 Zn3 Ba2 66.30(3) 2_656 2_756 ?
Sc1 Zn3 Ba2 63.87(3) 2_756 2_756 ?
O6 Sc1 O5 103.41(15) . 2_656 ?
O6 Sc1 O9 142.62(14) . 2_756 ?
O5 Sc1 O9 113.67(14) 2_656 2_756 ?
O6 Sc1 O5 94.05(14) . 4_666 ?
O5 Sc1 O5 77.36(15) 2_656 4_666 ?
O9 Sc1 O5 89.68(14) 2_756 4_666 ?
O6 Sc1 O3 86.41(13) . . ?
O5 Sc1 O3 107.27(14) 2_656 . ?
O9 Sc1 O3 87.03(14) 2_756 . ?
O5 Sc1 O3 175.13(14) 4_666 . ?
O6 Sc1 B3 114.99(15) . 2_756 ?
O5 Sc1 B3 140.91(15) 2_656 2_756 ?
O9 Sc1 B3 27.63(14) 2_756 2_756 ?
O5 Sc1 B3 92.41(15) 4_666 2_756 ?
O3 Sc1 B3 83.01(15) . 2_756 ?
O6 Sc1 Zn3 49.66(10) . 2_746 ?
O5 Sc1 Zn3 147.07(11) 2_656 2_746 ?
O9 Sc1 Zn3 93.79(10) 2_756 2_746 ?
O5 Sc1 Zn3 85.35(10) 4_666 2_746 ?
O3 Sc1 Zn3 91.27(10) . 2_746 ?
B3 Sc1 Zn3 66.64(11) 2_756 2_746 ?
O6 Sc1 Sc1 101.04(11) . 3_767 ?
O5 Sc1 Sc1 39.71(10) 2_656 3_767 ?
O9 Sc1 Sc1 104.34(11) 2_756 3_767 ?
O5 Sc1 Sc1 37.65(9) 4_666 3_767 ?
O3 Sc1 Sc1 146.96(11) . 3_767 ?
B3 Sc1 Sc1 120.89(12) 2_756 3_767 ?
Zn3 Sc1 Sc1 118.19(5) 2_746 3_767 ?
O6 Sc1 Ba1 53.74(10) . 2_656 ?
O5 Sc1 Ba1 50.14(10) 2_656 2_656 ?
O9 Sc1 Ba1 163.64(10) 2_756 2_656 ?
O5 Sc1 Ba1 88.50(10) 4_666 2_656 ?
O3 Sc1 Ba1 95.66(10) . 2_656 ?
B3 Sc1 Ba1 168.72(11) 2_756 2_656 ?
Zn3 Sc1 Ba1 102.26(4) 2_746 2_656 ?
Sc1 Sc1 Ba1 65.27(3) 3_767 2_656 ?
O6 Sc1 Ba1 138.27(11) . 4_666 ?
O5 Sc1 Ba1 88.11(10) 2_656 4_666 ?
O9 Sc1 Ba1 43.15(10) 2_756 4_666 ?
O5 Sc1 Ba1 48.96(9) 4_666 4_666 ?
O3 Sc1 Ba1 128.72(10) . 4_666 ?
B3 Sc1 Ba1 58.57(11) 2_756 4_666 ?
Zn3 Sc1 Ba1 101.44(4) 2_746 4_666 ?
Sc1 Sc1 Ba1 63.21(3) 3_767 4_666 ?
Ba1 Sc1 Ba1 128.48(3) 2_656 4_666 ?
O6 Sc1 Ba2 155.95(11) . 2_756 ?
O5 Sc1 Ba2 81.14(10) 2_656 2_756 ?
O9 Sc1 Ba2 43.06(10) 2_756 2_756 ?
O5 Sc1 Ba2 109.95(10) 4_666 2_756 ?
O3 Sc1 Ba2 69.81(9) . 2_756 ?
B3 Sc1 Ba2 66.94(11) 2_756 2_756 ?
Zn3 Sc1 Ba2 131.47(4) 2_746 2_756 ?
Sc1 Sc1 Ba2 97.30(4) 3_767 2_756 ?
Ba1 Sc1 Ba2 123.16(3) 2_656 2_756 ?
Ba1 Sc1 Ba2 64.652(18) 4_666 2_756 ?
O3 B1 O4 122.9(4) 2_746 2_646 ?
O3 B1 O6 117.6(4) 2_746 . ?
O4 B1 O6 119.5(4) 2_646 . ?
O3 B1 Zn3 53.7(2) 2_746 2_746 ?
O4 B1 Zn3 151.7(3) 2_646 2_746 ?
O6 B1 Zn3 71.0(2) . 2_746 ?
O3 B1 Ba1 163.3(3) 2_746 2_656 ?
O4 B1 Ba1 57.8(2) 2_646 2_656 ?
O6 B1 Ba1 64.9(2) . 2_656 ?
Zn3 B1 Ba1 134.99(19) 2_746 2_656 ?
O11 B2 O12 123.5(4) 3_666 . ?
O11 B2 O2 117.6(4) 3_666 3_666 ?
O12 B2 O2 118.9(4) . 3_666 ?
O11 B2 Ba1 61.9(2) 3_666 4_565 ?
O12 B2 Ba1 160.6(3) . 4_565 ?
O2 B2 Ba1 59.6(2) 3_666 4_565 ?
O11 B2 Ba2 50.8(2) 3_666 3_666 ?
O12 B2 Ba2 118.5(3) . 3_666 ?
O2 B2 Ba2 98.6(3) 3_666 3_666 ?
Ba1 B2 Ba2 79.88(12) 4_565 3_666 ?
O1 B3 O9 123.1(4) . . ?
O1 B3 O10 117.4(4) . 2_646 ?
O9 B3 O10 119.4(4) . 2_646 ?
O1 B3 Sc1 165.8(4) . 2_746 ?
O9 B3 Sc1 43.5(2) . 2_746 ?
O10 B3 Sc1 76.0(3) 2_646 2_746 ?
O1 B3 Ba1 99.0(3) . 3_656 ?
O9 B3 Ba1 50.7(2) . 3_656 ?
O10 B3 Ba1 122.9(3) 2_646 3_656 ?
Sc1 B3 Ba1 75.43(12) 2_746 3_656 ?
O1 B3 Ba1 49.2(2) . . ?
O9 B3 Ba1 164.8(3) . . ?
O10 B3 Ba1 70.6(3) 2_646 . ?
Sc1 B3 Ba1 144.98(19) 2_746 . ?
Ba1 B3 Ba1 114.73(15) 3_656 . ?
O5 B4 O8 122.6(4) . . ?
O5 B4 O7 118.9(4) . . ?
O8 B4 O7 118.5(4) . . ?
B3 O1 Zn1 126.4(3) . . ?
B3 O1 Ba1 108.7(3) . . ?
Zn1 O1 Ba1 121.05(16) . . ?
B2 O2 Zn2 115.1(3) 3_666 . ?
B2 O2 Zn1 115.2(3) 3_666 . ?
Zn2 O2 Zn1 109.56(15) . . ?
B2 O2 Ba1 94.5(3) 3_666 2_656 ?
Zn2 O2 Ba1 104.50(13) . 2_656 ?
Zn1 O2 Ba1 116.95(14) . 2_656 ?
B1 O3 Zn3 93.7(3) 2_756 . ?
B1 O3 Sc1 131.2(3) 2_756 . ?
Zn3 O3 Sc1 112.25(16) . . ?
B1 O3 Ba2 115.0(3) 2_756 . ?
Zn3 O3 Ba2 93.57(13) . . ?
Sc1 O3 Ba2 104.23(12) . . ?
B1 O4 Zn2 115.1(3) 2_656 . ?
B1 O4 Ba2 135.9(3) 2_656 3_666 ?
Zn2 O4 Ba2 94.55(13) . 3_666 ?
B1 O4 Ba1 97.9(3) 2_656 1_565 ?
Zn2 O4 Ba1 120.98(15) . 1_565 ?
Ba2 O4 Ba1 93.11(10) 3_666 1_565 ?
B4 O5 Sc1 121.9(3) . 2_646 ?
B4 O5 Sc1 119.3(3) . 4_465 ?
Sc1 O5 Sc1 102.64(15) 2_646 4_465 ?
B4 O5 Ba1 114.4(3) . . ?
Sc1 O5 Ba1 96.84(12) 2_646 . ?
Sc1 O5 Ba1 96.97(12) 4_465 . ?
B1 O6 Sc1 146.0(3) . . ?
B1 O6 Zn3 77.0(2) . 2_746 ?
Sc1 O6 Zn3 92.05(13) . 2_746 ?
B1 O6 Ba2 107.1(3) . . ?
Sc1 O6 Ba2 106.10(13) . . ?
Zn3 O6 Ba2 96.92(12) 2_746 . ?
B1 O6 Ba1 90.4(3) . 2_656 ?
Sc1 O6 Ba1 93.54(12) . 2_656 ?
Zn3 O6 Ba1 164.52(14) 2_746 2_656 ?
Ba2 O6 Ba1 95.37(10) . 2_656 ?
B4 O7 Zn2 114.2(3) . . ?
B4 O7 Zn3 125.8(3) . 2_646 ?
Zn2 O7 Zn3 92.11(13) . 2_646 ?
B4 O7 Ba2 111.2(3) . 1_455 ?
Zn2 O7 Ba2 106.97(13) . 1_455 ?
Zn3 O7 Ba2 104.01(12) 2_646 1_455 ?
B4 O8 Zn1 109.3(3) . . ?
B4 O8 Zn3 133.8(3) . 3_666 ?
Zn1 O8 Zn3 101.01(14) . 3_666 ?
B4 O8 Ba2 122.6(3) . 3_666 ?
Zn1 O8 Ba2 104.11(12) . 3_666 ?
Zn3 O8 Ba2 80.53(10) 3_666 3_666 ?
B3 O9 Sc1 108.9(3) . 2_746 ?
B3 O9 Ba1 105.9(3) . 3_656 ?
Sc1 O9 Ba1 105.45(14) 2_746 3_656 ?
B3 O9 Ba2 129.9(3) . . ?
Sc1 O9 Ba2 106.42(13) 2_746 . ?
Ba1 O9 Ba2 97.62(10) 3_656 . ?
B3 O10 Zn2 104.0(3) 2_656 . ?
B3 O10 Zn3 154.0(3) 2_656 2_646 ?
Zn2 O10 Zn3 94.63(14) . 2_646 ?
B3 O10 Ba1 85.5(3) 2_656 2_656 ?
Zn2 O10 Ba1 88.39(12) . 2_656 ?
Zn3 O10 Ba1 113.48(14) 2_646 2_656 ?
B2 O11 Zn3 130.2(3) 3_666 . ?
B2 O11 Ba2 106.9(3) 3_666 . ?
Zn3 O11 Ba2 92.53(13) . . ?
B2 O11 Ba1 92.9(3) 3_666 2_656 ?
Zn3 O11 Ba1 129.48(15) . 2_656 ?
Ba2 O11 Ba1 98.92(10) . 2_656 ?
B2 O12 Zn1 113.8(3) . . ?
B2 O12 Ba2 124.6(3) . . ?
Zn1 O12 Ba2 104.52(13) . . ?
B2 O12 Ba1 114.1(3) . 3_656 ?
Zn1 O12 Ba1 104.89(14) . 3_656 ?
Ba2 O12 Ba1 91.40(9) . 3_656 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.198
