#------------------------------------------------------------------------------
#$Date: 2022-08-17 23:58:02 +0200 (Wed 17 de Aug de 2022) $
#$Revision: 277283 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/05/7130544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130544
loop_
_publ_author_name
'Zhang, Rui'
'Su, Xin'
'Zhang, Jie'
'Wen, Dulin'
'Huang, Yi-Neng'
_publ_section_title
;
 Ba2Zn2B6O13: Coplanar [B2O5] in Unnoted U-Shaped [B6O13] Groups Achieving
 Large Birefringence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03529D
_journal_year                    2022
_chemical_formula_moiety         'B6 Ba2 O13 Zn2'
_chemical_formula_sum            'B6 Ba2 O13 Zn2'
_chemical_formula_weight         678.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-04-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.645(2)
_cell_angle_beta                 99.323(2)
_cell_angle_gamma                119.262(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9742(4)
_cell_length_b                   7.0347(4)
_cell_length_c                   13.2993(8)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.37
_cell_volume                     553.93(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20701
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.367
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.0086(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0551P)²+1.7078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2426
_reflns_number_total             2529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc03529d2.cif
_cod_data_source_block           002002
_cod_original_cell_volume        553.92(6)
_cod_database_code               7130544
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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
Ba01 Ba 0.40520(4) 0.04098(4) 0.65342(2) 0.01196(12) Uani 1 1 d . . .
Ba02 Ba 0.17296(5) 0.41922(5) 0.84501(2) 0.01688(12) Uani 1 1 d . . .
Zn03 Zn 0.04017(9) 0.35495(9) 0.55861(4) 0.01100(14) Uani 1 1 d . . .
Zn04 Zn 0.58173(9) 0.12284(9) 0.92315(4) 0.01070(14) Uani 1 1 d . . .
O005 O 1.2976(6) 0.8643(5) 0.9334(2) 0.0125(6) Uani 1 1 d . . .
O006 O 0.7438(6) 1.0757(5) 0.8258(3) 0.0128(6) Uani 1 1 d . . .
O007 O 0.9110(5) 0.6054(5) 0.9057(3) 0.0131(6) Uani 1 1 d . . .
O008 O 0.5435(6) 0.7309(6) 0.6043(3) 0.0151(7) Uani 1 1 d . . .
O009 O 1.0133(6) 0.6151(5) 0.5872(2) 0.0124(6) Uani 1 1 d . . .
O00A O 1.0936(5) 0.7337(5) 0.7637(2) 0.0112(6) Uani 1 1 d . . .
O00B O 0.9426(5) 0.8930(5) 0.6429(3) 0.0125(6) Uani 1 1 d . . .
O00C O 1.0227(6) 0.9776(5) 0.8709(3) 0.0123(6) Uani 1 1 d . . .
O00D O 0.6958(5) 0.5119(5) 0.6701(3) 0.0120(6) Uani 1 1 d . . .
O00E O 0.6343(5) 0.7091(5) 0.8555(3) 0.0141(7) Uani 1 1 d . . .
O00F O 0.3056(6) 0.3751(5) 0.6433(3) 0.0148(7) Uani 1 1 d . . .
O00G O 0.7657(6) 1.0836(6) 0.5668(3) 0.0153(7) Uani 1 1 d . . .
O00H O 0.5206(6) 0.3493(7) 0.8837(4) 0.0289(10) Uani 1 1 d . . .
B00I B 1.0851(9) 0.8033(9) 0.8693(4) 0.0113(9) Uani 1 1 d . . .
B00J B 0.9331(8) 0.6830(8) 0.6670(4) 0.0091(9) Uani 1 1 d . . .
B00K B 0.8034(9) 0.9248(8) 0.8512(4) 0.0106(9) Uani 1 1 d . . .
B00L B 0.6921(9) 0.5494(9) 0.8800(4) 0.0137(10) Uani 1 1 d . . .
B00M B 0.5134(9) 0.5382(8) 0.6401(4) 0.0116(9) Uani 1 1 d . . .
B00N B 0.7590(9) 0.9083(8) 0.6043(4) 0.0106(9) Uani 1 1 d . . .
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'
Ba Ba -0.3244 2.2819 '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'
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
O006 Ba01 B00J 110.74(11) 1_545 1_445 ?
O006 Ba01 B00M 106.18(11) 1_545 . ?
O006 Ba01 B00N 61.87(11) 1_545 1_545 ?
O008 Ba01 O006 69.89(9) 1_545 1_545 ?
O008 Ba01 O00A 89.89(9) 1_545 1_445 ?
O008 Ba01 O00D 122.75(10) 1_545 . ?
O008 Ba01 O00G 78.05(10) 1_545 2_666 ?
O008 Ba01 B00J 93.80(12) 1_545 1_445 ?
O008 Ba01 B00M 143.38(12) 1_545 . ?
O008 Ba01 B00N 26.31(11) 1_545 1_545 ?
O009 Ba01 O006 115.86(9) 1_445 1_545 ?
O009 Ba01 O008 71.59(9) 1_445 1_545 ?
O009 Ba01 O00A 47.68(9) 1_445 1_445 ?
O009 Ba01 O00D 158.64(9) 1_445 . ?
O009 Ba01 O00G 64.92(10) 1_445 2_666 ?
O009 Ba01 B00J 27.80(11) 1_445 1_445 ?
O009 Ba01 B00M 134.40(11) 1_445 . ?
O009 Ba01 B00N 97.12(11) 1_445 1_545 ?
O00A Ba01 O006 83.24(9) 1_445 1_545 ?
O00A Ba01 B00J 28.12(10) 1_445 1_445 ?
O00A Ba01 B00M 126.42(12) 1_445 . ?
O00A Ba01 B00N 112.41(11) 1_445 1_545 ?
O00B Ba01 O006 128.93(9) 1_445 1_545 ?
O00B Ba01 O008 120.13(10) 1_445 1_545 ?
O00B Ba01 O009 48.66(9) 1_445 1_445 ?
O00B Ba01 O00A 49.55(9) 1_445 1_445 ?
O00B Ba01 O00D 115.72(9) 1_445 . ?
O00B Ba01 O00G 79.99(10) 1_445 2_666 ?
O00B Ba01 B00J 29.24(11) 1_445 1_445 ?
O00B Ba01 B00M 91.30(12) 1_445 . ?
O00B Ba01 B00N 145.72(12) 1_445 1_545 ?
O00D Ba01 O006 85.13(9) . 1_545 ?
O00D Ba01 O00A 138.50(9) . 1_445 ?
O00D Ba01 B00J 143.45(12) . 1_445 ?
O00D Ba01 B00M 25.23(11) . . ?
O00D Ba01 B00N 96.47(11) . 1_545 ?
O00F Ba01 O006 120.07(10) . 1_545 ?
O00F Ba01 O008 162.25(10) . 1_545 ?
O00F Ba01 O009 112.06(10) . 1_445 ?
O00F Ba01 O00A 105.39(10) . 1_445 ?
O00F Ba01 O00B 66.78(10) . 1_445 ?
O00F Ba01 O00D 49.20(10) . . ?
O00F Ba01 O00G 117.27(10) . 1_545 ?
O00F Ba01 O00G 87.78(10) . 2_666 ?
O00F Ba01 B00J 95.63(12) . 1_445 ?
O00F Ba01 B00M 24.55(12) . . ?
O00F Ba01 B00N 141.90(12) . 1_545 ?
O00G Ba01 O006 144.71(9) 2_666 1_545 ?
O00G Ba01 O006 74.46(9) 1_545 1_545 ?
O00G Ba01 O008 48.47(9) 1_545 1_545 ?
O00G Ba01 O009 112.11(10) 1_545 1_445 ?
O00G Ba01 O00A 137.30(9) 1_545 1_445 ?
O00G Ba01 O00A 111.61(9) 2_666 1_445 ?
O00G Ba01 O00B 152.68(10) 1_545 1_445 ?
O00G Ba01 O00D 75.88(10) 1_545 . ?
O00G Ba01 O00D 100.66(9) 2_666 . ?
O00G Ba01 O00G 73.37(11) 1_545 2_666 ?
O00G Ba01 B00J 139.15(12) 1_545 1_445 ?
O00G Ba01 B00J 85.19(12) 2_666 1_445 ?
O00G Ba01 B00M 94.97(12) 1_545 . ?
O00G Ba01 B00M 90.74(11) 2_666 . ?
O00G Ba01 B00N 24.97(11) 1_545 1_545 ?
O00G Ba01 B00N 82.85(11) 2_666 1_545 ?
B00J Ba01 B00M 120.17(13) 1_445 . ?
B00J Ba01 B00N 120.08(13) 1_445 1_545 ?
B00N Ba01 B00M 118.47(13) 1_545 . ?
O005 Ba02 Zn03 109.34(6) 1_455 . ?
O005 Ba02 O00F 115.91(9) 1_455 . ?
O005 Ba02 B00I 27.47(11) 1_455 1_455 ?
O005 Ba02 B00K 138.14(11) 1_455 1_445 ?
O005 Ba02 B00L 91.74(12) 1_455 . ?
O006 Ba02 Zn03 86.58(7) 1_445 . ?
O006 Ba02 O005 120.38(10) 1_445 1_455 ?
O006 Ba02 O007 72.98(10) 1_445 1_455 ?
O006 Ba02 O00A 101.49(10) 1_445 1_455 ?
O006 Ba02 O00C 50.48(10) 1_445 1_445 ?
O006 Ba02 O00E 168.96(10) 1_445 . ?
O006 Ba02 O00F 106.70(10) 1_445 . ?
O006 Ba02 B00I 99.12(12) 1_445 1_455 ?
O006 Ba02 B00K 25.17(12) 1_445 1_445 ?
O006 Ba02 B00L 143.87(12) 1_445 . ?
O007 Ba02 Zn03 103.18(7) 1_455 . ?
O007 Ba02 O005 47.70(9) 1_455 1_455 ?
O007 Ba02 O00F 131.59(9) 1_455 . ?
O007 Ba02 B00I 29.16(12) 1_455 1_455 ?
O007 Ba02 B00K 94.38(11) 1_455 1_445 ?
O007 Ba02 B00L 138.43(12) 1_455 . ?
O00A Ba02 Zn03 64.00(7) 1_455 . ?
O00A Ba02 O005 48.09(9) 1_455 1_455 ?
O00A Ba02 O007 50.60(9) 1_455 1_455 ?
O00A Ba02 O00C 150.40(10) 1_455 1_445 ?
O00A Ba02 O00E 87.44(10) 1_455 . ?
O00A Ba02 O00F 83.86(9) 1_455 . ?
O00A Ba02 B00I 28.83(11) 1_455 1_455 ?
O00A Ba02 B00K 126.26(12) 1_455 1_445 ?
O00A Ba02 B00L 112.97(12) 1_455 . ?
O00C Ba02 Zn03 100.54(7) 1_445 . ?
O00C Ba02 O005 148.48(9) 1_445 1_455 ?
O00C Ba02 O007 116.25(10) 1_445 1_455 ?
O00C Ba02 O00F 94.82(9) 1_445 . ?
O00C Ba02 B00I 145.41(13) 1_445 1_455 ?
O00C Ba02 B00K 25.33(12) 1_445 1_445 ?
O00C Ba02 B00L 93.57(12) 1_445 . ?
O00E Ba02 Zn03 91.63(7) . . ?
O00E Ba02 O005 70.46(10) . 1_455 ?
O00E Ba02 O007 117.99(10) . 1_455 ?
O00E Ba02 O00C 119.44(9) . 1_445 ?
O00E Ba02 O00F 67.47(10) . . ?
O00E Ba02 B00I 91.83(12) . 1_455 ?
O00E Ba02 B00K 144.67(11) . 1_445 ?
O00E Ba02 B00L 25.91(11) . . ?
O00F Ba02 Zn03 31.37(6) . . ?
O00F Ba02 B00I 111.82(12) . 1_455 ?
O00F Ba02 B00K 102.44(11) . 1_445 ?
O00F Ba02 B00L 68.09(12) . . ?
O00H Ba02 Zn03 102.79(10) . . ?
O00H Ba02 O005 112.05(12) . 1_455 ?
O00H Ba02 O006 119.76(11) . 1_445 ?
O00H Ba02 O007 151.68(13) . 1_455 ?
O00H Ba02 O00A 136.41(11) . 1_455 ?
O00H Ba02 O00C 69.37(11) . 1_445 ?
O00H Ba02 O00E 50.10(11) . . ?
O00H Ba02 O00F 71.96(12) . . ?
O00H Ba02 B00I 138.66(14) . 1_455 ?
O00H Ba02 B00K 94.68(13) . 1_445 ?
O00H Ba02 B00L 24.20(12) . . ?
B00I Ba02 Zn03 92.33(9) 1_455 . ?
B00I Ba02 B00K 122.57(14) 1_455 1_445 ?
B00I Ba02 B00L 116.24(14) 1_455 . ?
B00K Ba02 Zn03 94.45(9) 1_445 . ?
B00K Ba02 B00L 118.86(13) 1_445 . ?
B00L Ba02 Zn03 98.60(10) . . ?
Ba01 Zn03 Ba02 137.093(17) 2_556 . ?
Zn03 Zn03 Ba01 79.74(2) 2_566 2_556 ?
Zn03 Zn03 Ba02 125.81(3) 2_566 . ?
O009 Zn03 Ba01 111.32(10) 1_455 2_556 ?
O009 Zn03 Ba01 51.58(10) 2_666 2_556 ?
O009 Zn03 Ba02 168.20(10) 2_666 . ?
O009 Zn03 Ba02 82.72(10) 1_455 . ?
O009 Zn03 Zn03 43.20(10) 1_455 2_566 ?
O009 Zn03 Zn03 42.95(10) 2_666 2_566 ?
O009 Zn03 O009 86.15(14) 1_455 2_666 ?
O009 Zn03 O00G 103.29(15) 2_666 1_445 ?
O009 Zn03 O00G 111.52(15) 1_455 1_445 ?
O00F Zn03 Ba01 134.90(11) . 2_556 ?
O00F Zn03 Ba02 54.16(11) . . ?
O00F Zn03 Zn03 134.40(10) . 2_566 ?
O00F Zn03 O009 128.35(14) . 2_666 ?
O00F Zn03 O009 113.65(14) . 1_455 ?
O00F Zn03 O00G 111.25(14) . 1_445 ?
O00G Zn03 Ba01 52.56(10) 1_445 2_556 ?
O00G Zn03 Ba02 84.54(10) 1_445 . ?
O00G Zn03 Zn03 114.09(10) 1_445 2_566 ?
Ba01 Zn04 Ba02 79.676(13) . 1_655 ?
Ba01 Zn04 Ba02 139.466(17) . 2_667 ?
Ba02 Zn04 Ba02 88.619(13) 2_667 1_655 ?
Zn04 Zn04 Ba01 134.67(3) 2_657 . ?
Zn04 Zn04 Ba02 79.39(2) 2_657 2_667 ?
Zn04 Zn04 Ba02 134.50(3) 2_657 1_655 ?
O005 Zn04 Ba01 91.55(9) 1_445 . ?
O005 Zn04 Ba01 169.71(10) 2_767 . ?
O005 Zn04 Ba02 112.96(10) 1_445 2_667 ?
O005 Zn04 Ba02 95.57(10) 2_767 1_655 ?
O005 Zn04 Ba02 48.66(10) 2_767 2_667 ?
O005 Zn04 Ba02 153.95(10) 1_445 1_655 ?
O005 Zn04 Zn04 44.82(10) 2_767 2_657 ?
O005 Zn04 Zn04 44.03(9) 1_445 2_657 ?
O005 Zn04 O005 88.85(14) 2_767 1_445 ?
O005 Zn04 O006 114.75(14) 2_767 1_545 ?
O005 Zn04 O006 116.47(14) 1_445 1_545 ?
O006 Zn04 Ba01 56.14(10) 1_545 . ?
O006 Zn04 Ba02 39.05(10) 1_545 1_655 ?
O006 Zn04 Ba02 127.16(10) 1_545 2_667 ?
O006 Zn04 Zn04 127.25(10) 1_545 2_657 ?
O00H Zn04 Ba01 69.90(15) . . ?
O00H Zn04 Ba02 91.62(12) . 1_655 ?
O00H Zn04 Ba02 71.82(15) . 2_667 ?
O00H Zn04 Zn04 124.54(14) . 2_657 ?
O00H Zn04 O005 119.64(18) . 2_767 ?
O00H Zn04 O005 108.45(15) . 1_445 ?
O00H Zn04 O006 107.82(17) . 1_545 ?
Zn04 O005 Ba02 121.51(15) 1_665 1_655 ?
Zn04 O005 Ba02 101.43(13) 2_767 1_655 ?
Zn04 O005 Zn04 91.15(14) 2_767 1_665 ?
B00I O005 Ba02 82.0(3) . 1_655 ?
B00I O005 Zn04 137.7(3) . 2_767 ?
B00I O005 Zn04 123.3(3) . 1_665 ?
Ba02 O006 Ba01 116.32(11) 1_665 1_565 ?
Zn04 O006 Ba01 89.88(12) 1_565 1_565 ?
Zn04 O006 Ba02 114.05(14) 1_565 1_665 ?
B00K O006 Ba01 129.9(3) . 1_565 ?
B00K O006 Ba02 96.0(3) . 1_665 ?
B00K O006 Zn04 111.6(3) . 1_565 ?
B00I O007 Ba02 81.4(2) . 1_655 ?
B00L O007 Ba02 135.0(3) . 1_655 ?
B00L O007 B00I 119.3(4) . . ?
B00M O008 Ba01 133.9(3) . 1_565 ?
B00M O008 B00N 121.9(4) . . ?
B00N O008 Ba01 89.3(3) . 1_565 ?
Zn03 O009 Ba01 120.52(15) 1_655 1_665 ?
Zn03 O009 Ba01 95.80(13) 2_666 1_665 ?
Zn03 O009 Zn03 93.85(14) 1_655 2_666 ?
B00J O009 Ba01 84.4(2) . 1_665 ?
B00J O009 Zn03 126.5(3) . 2_666 ?
B00J O009 Zn03 131.6(3) . 1_655 ?
Ba02 O00A Ba01 119.93(11) 1_655 1_665 ?
B00I O00A Ba01 121.6(3) . 1_665 ?
B00I O00A Ba02 86.4(2) . 1_655 ?
B00J O00A Ba01 82.2(2) . 1_665 ?
B00J O00A Ba02 122.7(3) . 1_655 ?
B00J O00A B00I 128.6(4) . . ?
B00J O00B Ba01 83.5(2) . 1_665 ?
B00N O00B Ba01 148.3(3) . 1_665 ?
B00N O00B B00J 124.3(4) . . ?
B00I O00C Ba02 143.6(3) . 1_665 ?
B00K O00C Ba02 92.2(3) . 1_665 ?
B00K O00C B00I 121.3(4) . . ?
B00J O00D Ba01 141.5(3) . . ?
B00M O00D Ba01 91.2(3) . . ?
B00M O00D B00J 123.4(4) . . ?
B00K O00E Ba02 146.8(3) . . ?
B00L O00E Ba02 93.0(3) . . ?
B00L O00E B00K 120.1(4) . . ?
Ba01 O00F Ba02 104.32(10) . . ?
Zn03 O00F Ba01 126.43(15) . . ?
Zn03 O00F Ba02 94.46(13) . . ?
B00M O00F Ba01 97.1(3) . . ?
B00M O00F Ba02 113.6(3) . . ?
B00M O00F Zn03 120.4(3) . . ?
Ba01 O00G Ba01 106.63(11) 1_565 2_666 ?
Zn03 O00G Ba01 128.24(16) 1_665 1_565 ?
Zn03 O00G Ba01 94.72(13) 1_665 2_666 ?
B00N O00G Ba01 107.9(3) . 2_666 ?
B00N O00G Ba01 92.3(3) . 1_565 ?
B00N O00G Zn03 125.4(3) . 1_665 ?
Zn04 O00H Ba02 139.33(19) . . ?
B00L O00H Ba02 100.8(3) . . ?
B00L O00H Zn04 119.6(3) . . ?
O005 B00I Ba02 70.5(2) . 1_655 ?
O005 B00I O007 106.4(4) . . ?
O005 B00I O00A 106.1(4) . . ?
O005 B00I O00C 115.4(4) . . ?
O007 B00I Ba02 69.4(2) . 1_655 ?
O00A B00I Ba02 64.7(2) . 1_655 ?
O00A B00I O007 108.6(4) . . ?
O00A B00I O00C 110.9(4) . . ?
O00C B00I Ba02 173.9(3) . 1_655 ?
O00C B00I O007 109.1(4) . . ?
O009 B00J Ba01 67.8(2) . 1_665 ?
O009 B00J O00A 106.9(4) . . ?
O009 B00J O00B 105.7(4) . . ?
O009 B00J O00D 112.3(4) . . ?
O00A B00J Ba01 69.7(2) . 1_665 ?
O00A B00J O00B 108.7(4) . . ?
O00A B00J O00D 112.7(4) . . ?
O00B B00J Ba01 67.3(2) . 1_665 ?
O00B B00J O00D 110.1(3) . . ?
O00D B00J Ba01 177.1(3) . 1_665 ?
O006 B00K Ba02 58.8(2) . 1_665 ?
O006 B00K O00C 121.2(4) . . ?
O006 B00K O00E 119.2(4) . . ?
O00C B00K Ba02 62.4(2) . 1_665 ?
O00C B00K O00E 119.6(4) . . ?
O00E B00K Ba02 177.6(3) . 1_665 ?
O007 B00L Ba02 173.8(4) . . ?
O007 B00L O00E 120.3(4) . . ?
O00E B00L Ba02 61.1(2) . . ?
O00H B00L Ba02 55.0(3) . . ?
O00H B00L O007 123.4(4) . . ?
O00H B00L O00E 116.1(4) . . ?
O008 B00M Ba01 163.6(3) . . ?
O00D B00M Ba01 63.6(2) . . ?
O00D B00M O008 119.8(4) . . ?
O00F B00M Ba01 58.3(2) . . ?
O00F B00M O008 120.5(4) . . ?
O00F B00M O00D 119.7(4) . . ?
O008 B00N Ba01 64.3(2) . 1_565 ?
O00B B00N Ba01 146.5(3) . 1_565 ?
O00B B00N O008 118.9(4) . . ?
O00G B00N Ba01 62.7(2) . 1_565 ?
O00G B00N O008 116.2(4) . . ?
O00G B00N O00B 124.9(4) . . ?
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
Ba01 O006 2.916(3) 1_545 ?
Ba01 O008 2.863(3) 1_545 ?
Ba01 O009 2.846(3) 1_445 ?
Ba01 O00A 2.896(3) 1_445 ?
Ba01 O00B 2.840(3) 1_445 ?
Ba01 O00D 2.886(3) . ?
Ba01 O00F 2.763(3) . ?
Ba01 O00G 2.825(4) 1_545 ?
Ba01 O00G 2.879(4) 2_666 ?
Ba01 B00J 3.059(5) 1_445 ?
Ba01 B00M 3.222(5) . ?
Ba01 B00N 3.176(5) 1_545 ?
Ba02 Zn03 3.7146(6) . ?
Ba02 O005 2.912(3) 1_455 ?
Ba02 O006 2.733(3) 1_445 ?
Ba02 O007 2.896(3) 1_455 ?
Ba02 O00A 2.771(3) 1_455 ?
Ba02 O00C 2.818(3) 1_445 ?
Ba02 O00E 2.816(3) . ?
Ba02 O00F 3.021(4) . ?
Ba02 O00H 2.679(4) . ?
Ba02 B00I 3.058(5) 1_455 ?
Ba02 B00K 3.176(5) 1_445 ?
Ba02 B00L 3.213(6) . ?
Zn03 Ba01 3.6143(6) 2_556 ?
Zn03 Zn03 2.8546(11) 2_566 ?
Zn03 O009 1.949(3) 1_455 ?
Zn03 O009 1.958(3) 2_666 ?
Zn03 O00F 1.940(3) . ?
Zn03 O00G 1.960(4) 1_445 ?
Zn04 Ba02 3.8015(7) 2_667 ?
Zn04 Ba02 3.9609(6) 1_655 ?
Zn04 Zn04 2.7825(11) 2_657 ?
Zn04 O005 1.962(3) 1_445 ?
Zn04 O005 1.934(3) 2_767 ?
Zn04 O006 1.962(3) 1_545 ?
Zn04 O00H 1.921(4) . ?
O005 Ba02 2.912(3) 1_655 ?
O005 Zn04 1.934(3) 2_767 ?
O005 Zn04 1.962(3) 1_665 ?
O005 B00I 1.425(6) . ?
O006 Ba01 2.916(3) 1_565 ?
O006 Ba02 2.733(3) 1_665 ?
O006 Zn04 1.962(3) 1_565 ?
O006 B00K 1.358(6) . ?
O007 Ba02 2.896(3) 1_655 ?
O007 B00I 1.507(6) . ?
O007 B00L 1.352(6) . ?
O008 Ba01 2.863(3) 1_565 ?
O008 B00M 1.395(6) . ?
O008 B00N 1.408(6) . ?
O009 Ba01 2.846(3) 1_665 ?
O009 Zn03 1.949(3) 1_655 ?
O009 Zn03 1.958(3) 2_666 ?
O009 B00J 1.434(6) . ?
O00A Ba01 2.896(3) 1_665 ?
O00A Ba02 2.771(3) 1_655 ?
O00A B00I 1.478(6) . ?
O00A B00J 1.456(5) . ?
O00B Ba01 2.840(3) 1_665 ?
O00B B00J 1.504(6) . ?
O00B B00N 1.357(6) . ?
O00C Ba02 2.818(3) 1_665 ?
O00C B00I 1.488(6) . ?
O00C B00K 1.360(6) . ?
O00D B00J 1.507(6) . ?
O00D B00M 1.373(6) . ?
O00E B00K 1.407(6) . ?
O00E B00L 1.406(6) . ?
O00F B00M 1.349(6) . ?
O00G Ba01 2.825(3) 1_565 ?
O00G Ba01 2.879(4) 2_666 ?
O00G Zn03 1.960(3) 1_665 ?
O00G B00N 1.342(6) . ?
O00H B00L 1.340(7) . ?
B00I Ba02 3.058(5) 1_655 ?
B00J Ba01 3.059(5) 1_665 ?
B00K Ba02 3.176(5) 1_665 ?
B00N Ba01 3.176(5) 1_565 ?
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
Ba01 Zn03 O00F Ba01 -12.3(3) 2_556 . . . ?
Ba01 Zn03 O00F Ba02 -123.77(10) 2_556 . . . ?
Ba01 Zn03 O00F B00M 115.5(3) 2_556 . . . ?
Ba01 Zn04 O00H Ba02 87.1(3) . . . . ?
Ba01 Zn04 O00H B00L -100.7(4) . . . . ?
Ba01 O006 B00K Ba02 132.0(3) 1_565 . . 1_665 ?
Ba01 O006 B00K O00C 129.4(4) 1_565 . . . ?
Ba01 O006 B00K O00E -49.7(6) 1_565 . . . ?
Ba01 O008 B00M Ba01 132.4(11) 1_565 . . . ?
Ba01 O008 B00M O00D -129.9(4) 1_565 . . . ?
Ba01 O008 B00M O00F 51.6(6) 1_565 . . . ?
Ba01 O008 B00N O00B 142.3(4) 1_565 . . . ?
Ba01 O008 B00N O00G -36.6(4) 1_565 . . . ?
Ba01 O009 B00J O00A -59.0(3) 1_665 . . . ?
Ba01 O009 B00J O00B 56.7(3) 1_665 . . . ?
Ba01 O009 B00J O00D 176.9(3) 1_665 . . . ?
Ba01 O00A B00I Ba02 -123.3(2) 1_665 . . 1_655 ?
Ba01 O00A B00I O005 -64.6(4) 1_665 . . . ?
Ba01 O00A B00I O007 -178.6(2) 1_665 . . . ?
Ba01 O00A B00I O00C 61.5(4) 1_665 . . . ?
Ba01 O00A B00J O009 57.8(3) 1_665 . . . ?
Ba01 O00A B00J O00B -56.0(3) 1_665 . . . ?
Ba01 O00A B00J O00D -178.3(3) 1_665 . . . ?
Ba01 O00B B00J O009 -57.1(3) 1_665 . . . ?
Ba01 O00B B00J O00A 57.4(3) 1_665 . . . ?
Ba01 O00B B00J O00D -178.7(3) 1_665 . . . ?
Ba01 O00B B00N Ba01 -113.8(6) 1_665 . . 1_565 ?
Ba01 O00B B00N O008 159.8(4) 1_665 . . . ?
Ba01 O00B B00N O00G -21.3(9) 1_665 . . . ?
Ba01 O00D B00J O009 41.3(6) . . . . ?
Ba01 O00D B00J O00A -79.6(5) . . . . ?
Ba01 O00D B00J O00B 158.9(3) . . . . ?
Ba01 O00D B00M O008 -161.8(4) . . . . ?
Ba01 O00D B00M O00F 16.7(4) . . . . ?
Ba01 O00F B00M O008 160.9(4) . . . . ?
Ba01 O00F B00M O00D -17.6(5) . . . . ?
Ba01 O00G B00N Ba01 -108.29(18) 2_666 . . 1_565 ?
Ba01 O00G B00N O008 -71.1(4) 2_666 . . . ?
Ba01 O00G B00N O008 37.2(4) 1_565 . . . ?
Ba01 O00G B00N O00B 110.0(4) 2_666 . . . ?
Ba01 O00G B00N O00B -141.7(4) 1_565 . . . ?
Ba02 Zn03 O00F Ba01 111.5(2) . . . . ?
Ba02 Zn03 O00F B00M -120.8(4) . . . . ?
Ba02 Zn04 O00H Ba02 165.5(3) 1_655 . . . ?
Ba02 Zn04 O00H Ba02 -106.5(3) 2_667 . . . ?
Ba02 Zn04 O00H B00L 65.7(4) 2_667 . . . ?
Ba02 Zn04 O00H B00L -22.3(4) 1_655 . . . ?
Ba02 O005 B00I O007 60.5(3) 1_655 . . . ?
Ba02 O005 B00I O00A -55.0(3) 1_655 . . . ?
Ba02 O005 B00I O00C -178.3(4) 1_655 . . . ?
Ba02 O006 B00K O00C -2.6(5) 1_665 . . . ?
Ba02 O006 B00K O00E 178.4(4) 1_665 . . . ?
Ba02 O007 B00I O005 -61.2(3) 1_655 . . . ?
Ba02 O007 B00I O00A 52.6(3) 1_655 . . . ?
Ba02 O007 B00I O00C 173.7(3) 1_655 . . . ?
Ba02 O007 B00L O00E -132.5(4) 1_655 . . . ?
Ba02 O007 B00L O00H 52.9(7) 1_655 . . . ?
Ba02 O00A B00I O005 58.7(3) 1_655 . . . ?
Ba02 O00A B00I O007 -55.3(3) 1_655 . . . ?
Ba02 O00A B00I O00C -175.3(3) 1_655 . . . ?
Ba02 O00A B00J Ba01 -120.7(2) 1_655 . . 1_665 ?
Ba02 O00A B00J O009 -62.9(4) 1_655 . . . ?
Ba02 O00A B00J O00B -176.6(2) 1_655 . . . ?
Ba02 O00A B00J O00D 61.0(4) 1_655 . . . ?
Ba02 O00C B00I O005 53.3(6) 1_665 . . . ?
Ba02 O00C B00I O007 173.1(3) 1_665 . . . ?
Ba02 O00C B00I O00A -67.3(6) 1_665 . . . ?
Ba02 O00C B00K O006 2.5(5) 1_665 . . . ?
Ba02 O00C B00K O00E -178.5(4) 1_665 . . . ?
Ba02 O00E B00K O006 -6.2(8) . . . . ?
Ba02 O00E B00K O00C 174.8(3) . . . . ?
Ba02 O00E B00L O007 -173.1(4) . . . . ?
Ba02 O00E B00L O00H 1.9(5) . . . . ?
Ba02 O00F B00M Ba01 109.1(2) . . . . ?
Ba02 O00F B00M O008 -90.0(4) . . . . ?
Ba02 O00F B00M O00D 91.5(5) . . . . ?
Ba02 O00H B00L O007 172.7(4) . . . . ?
Ba02 O00H B00L O00E -2.1(5) . . . . ?
Zn03 Ba02 O00E B00K 77.9(5) . . . . ?
Zn03 Ba02 O00E B00L -106.5(3) . . . . ?
Zn03 Ba02 O00F Ba01 -129.40(17) . . . . ?
Zn03 Ba02 O00F B00M 126.0(3) . . . . ?
Zn03 Ba02 O00H Zn04 -104.4(3) . . . . ?
Zn03 Ba02 O00H B00L 82.5(3) . . . . ?
Zn03 Ba02 B00L O00E 75.8(3) . . . . ?
Zn03 Ba02 B00L O00H -102.1(3) . . . . ?
Zn03 Zn03 O00F Ba01 -140.90(11) 2_566 . . . ?
Zn03 Zn03 O00F Ba02 107.63(12) 2_566 . . . ?
Zn03 Zn03 O00F B00M -13.1(4) 2_566 . . . ?
Zn03 O009 B00J Ba01 -93.1(3) 2_666 . . 1_665 ?
Zn03 O009 B00J Ba01 126.5(3) 1_655 . . 1_665 ?
Zn03 O009 B00J O00A 67.6(5) 1_655 . . . ?
Zn03 O009 B00J O00A -152.0(3) 2_666 . . . ?
Zn03 O009 B00J O00B -36.4(5) 2_666 . . . ?
Zn03 O009 B00J O00B -176.7(3) 1_655 . . . ?
Zn03 O009 B00J O00D 83.8(4) 2_666 . . . ?
Zn03 O009 B00J O00D -56.6(5) 1_655 . . . ?
Zn03 O00F B00M Ba01 -140.1(3) . . . . ?
Zn03 O00F B00M O008 20.8(6) . . . . ?
Zn03 O00F B00M O00D -157.7(3) . . . . ?
Zn03 O00G B00N Ba01 142.1(3) 1_665 . . 1_565 ?
Zn03 O00G B00N O008 179.2(3) 1_665 . . . ?
Zn03 O00G B00N O00B 0.4(7) 1_665 . . . ?
Zn04 Zn04 O00H Ba02 -44.0(4) 2_657 . . . ?
Zn04 Zn04 O00H B00L 128.2(4) 2_657 . . . ?
Zn04 O005 B00I Ba02 -98.2(4) 2_767 . . 1_655 ?
Zn04 O005 B00I Ba02 122.6(3) 1_665 . . 1_655 ?
Zn04 O005 B00I O007 -37.7(6) 2_767 . . . ?
Zn04 O005 B00I O007 -176.9(3) 1_665 . . . ?
Zn04 O005 B00I O00A 67.6(4) 1_665 . . . ?
Zn04 O005 B00I O00A -153.3(3) 2_767 . . . ?
Zn04 O005 B00I O00C -55.7(5) 1_665 . . . ?
Zn04 O005 B00I O00C 83.5(5) 2_767 . . . ?
Zn04 O006 B00K Ba02 -118.9(2) 1_565 . . 1_665 ?
Zn04 O006 B00K O00C -121.5(4) 1_565 . . . ?
Zn04 O006 B00K O00E 59.5(5) 1_565 . . . ?
Zn04 O00H B00L Ba02 -174.8(5) . . . . ?
Zn04 O00H B00L O007 -2.1(8) . . . . ?
Zn04 O00H B00L O00E -176.9(3) . . . . ?
O005 Ba02 Zn03 Ba01 -131.57(7) 1_455 . . 2_556 ?
O005 Ba02 Zn03 Zn03 -14.59(8) 1_455 . . 2_566 ?
O005 Ba02 Zn03 O009 -17.93(12) 1_455 . . 1_455 ?
O005 Ba02 Zn03 O009 1.7(5) 1_455 . . 2_666 ?
O005 Ba02 Zn03 O00F 108.31(14) 1_455 . . . ?
O005 Ba02 Zn03 O00G -130.49(12) 1_455 . . 1_445 ?
O005 Ba02 O00E B00K -32.0(5) 1_455 . . . ?
O005 Ba02 O00E B00L 143.6(3) 1_455 . . . ?
O005 Ba02 O00F Ba01 145.75(10) 1_455 . . . ?
O005 Ba02 O00F Zn03 -84.85(13) 1_455 . . . ?
O005 Ba02 O00F B00M 41.2(3) 1_455 . . . ?
O005 Ba02 O00H Zn04 138.3(3) 1_455 . . . ?
O005 Ba02 O00H B00L -34.8(4) 1_455 . . . ?
O005 Ba02 B00L O00E -34.1(3) 1_455 . . . ?
O005 Ba02 B00L O00H 148.0(3) 1_455 . . . ?
O005 Zn04 O00H Ba02 2.4(4) 1_445 . . . ?
O005 Zn04 O00H Ba02 -97.2(4) 2_767 . . . ?
O005 Zn04 O00H B00L 174.6(4) 1_445 . . . ?
O005 Zn04 O00H B00L 75.0(5) 2_767 . . . ?
O006 Ba01 Zn04 Ba02 109.55(12) 1_545 . . 2_667 ?
O006 Ba01 Zn04 Ba02 34.07(12) 1_545 . . 1_655 ?
O006 Ba01 Zn04 Zn04 -111.20(13) 1_545 . . 2_657 ?
O006 Ba01 Zn04 O005 -121.25(15) 1_545 . . 1_445 ?
O006 Ba01 Zn04 O005 -29.1(6) 1_545 . . 2_767 ?
O006 Ba01 Zn04 O00H 129.64(17) 1_545 . . . ?
O006 Ba01 O00D B00J 57.7(4) 1_545 . . . ?
O006 Ba01 O00D B00M -146.8(3) 1_545 . . . ?
O006 Ba01 O00F Ba02 -56.15(13) 1_545 . . . ?
O006 Ba01 O00F Zn03 -162.90(16) 1_545 . . . ?
O006 Ba01 O00F B00M 60.5(3) 1_545 . . . ?
O006 Ba01 B00M O008 140.9(12) 1_545 . . . ?
O006 Ba01 B00M O00D 34.6(3) 1_545 . . . ?
O006 Ba01 B00M O00F -128.4(3) 1_545 . . . ?
O006 Ba02 Zn03 Ba01 -10.51(7) 1_445 . . 2_556 ?
O006 Ba02 Zn03 Zn03 106.47(8) 1_445 . . 2_566 ?
O006 Ba02 Zn03 O009 103.13(12) 1_445 . . 1_455 ?
O006 Ba02 Zn03 O009 122.8(5) 1_445 . . 2_666 ?
O006 Ba02 Zn03 O00F -130.63(14) 1_445 . . . ?
O006 Ba02 Zn03 O00G -9.43(12) 1_445 . . 1_445 ?
O006 Ba02 O00E B00K 158.3(5) 1_445 . . . ?
O006 Ba02 O00E B00L -26.1(7) 1_445 . . . ?
O006 Ba02 O00F Ba01 -77.12(12) 1_445 . . . ?
O006 Ba02 O00F Zn03 52.27(14) 1_445 . . . ?
O006 Ba02 O00F B00M 178.3(3) 1_445 . . . ?
O006 Ba02 O00H Zn04 -11.0(4) 1_445 . . . ?
O006 Ba02 O00H B00L 175.9(3) 1_445 . . . ?
O006 Ba02 B00L O00E 171.8(2) 1_445 . . . ?
O006 Ba02 B00L O00H -6.1(5) 1_445 . . . ?
O006 Zn04 O00H Ba02 129.3(3) 1_545 . . . ?
O006 Zn04 O00H B00L -58.5(5) 1_545 . . . ?
O007 Ba02 Zn03 Ba01 -82.14(7) 1_455 . . 2_556 ?
O007 Ba02 Zn03 Zn03 34.84(7) 1_455 . . 2_566 ?
O007 Ba02 Zn03 O009 31.50(12) 1_455 . . 1_455 ?
O007 Ba02 Zn03 O009 51.2(5) 1_455 . . 2_666 ?
O007 Ba02 Zn03 O00F 157.74(14) 1_455 . . . ?
O007 Ba02 Zn03 O00G -81.06(12) 1_455 . . 1_445 ?
O007 Ba02 O00E B00K -27.9(6) 1_455 . . . ?
O007 Ba02 O00E B00L 147.6(3) 1_455 . . . ?
O007 Ba02 O00F Ba01 -158.95(10) 1_455 . . . ?
O007 Ba02 O00F Zn03 -29.55(18) 1_455 . . . ?
O007 Ba02 O00F B00M 96.5(3) 1_455 . . . ?
O007 Ba02 O00H Zn04 99.5(4) 1_455 . . . ?
O007 Ba02 O00H B00L -73.6(4) 1_455 . . . ?
O007 Ba02 B00L O007 59(3) 1_455 . . . ?
O007 Ba02 B00L O00E -45.4(4) 1_455 . . . ?
O007 Ba02 B00L O00H 136.7(3) 1_455 . . . ?
O008 Ba01 Zn04 Ba02 145.36(7) 1_545 . . 2_667 ?
O008 Ba01 Zn04 Ba02 69.88(7) 1_545 . . 1_655 ?
O008 Ba01 Zn04 Zn04 -75.38(8) 1_545 . . 2_657 ?
O008 Ba01 Zn04 O005 -85.43(12) 1_545 . . 1_445 ?
O008 Ba01 Zn04 O005 6.7(6) 1_545 . . 2_767 ?
O008 Ba01 Zn04 O006 35.82(14) 1_545 . . 1_545 ?
O008 Ba01 Zn04 O00H 165.46(14) 1_545 . . . ?
O008 Ba01 O00D B00J -4.6(4) 1_545 . . . ?
O008 Ba01 O00D B00M 150.9(3) 1_545 . . . ?
O008 Ba01 O00F Ba02 -176.5(3) 1_545 . . . ?
O008 Ba01 O00F Zn03 76.7(4) 1_545 . . . ?
O008 Ba01 O00F B00M -59.9(4) 1_545 . . . ?
O008 Ba01 B00M O008 63.0(13) 1_545 . . . ?
O008 Ba01 B00M O00D -43.3(4) 1_545 . . . ?
O008 Ba01 B00M O00F 153.8(2) 1_545 . . . ?
O009 Ba01 Zn04 Ba02 142.87(7) 1_445 . . 1_655 ?
O009 Ba01 Zn04 Ba02 -141.65(7) 1_445 . . 2_667 ?
O009 Ba01 Zn04 Zn04 -2.40(8) 1_445 . . 2_657 ?
O009 Ba01 Zn04 O005 79.7(6) 1_445 . . 2_767 ?
O009 Ba01 Zn04 O005 -12.45(12) 1_445 . . 1_445 ?
O009 Ba01 Zn04 O006 108.80(14) 1_445 . . 1_545 ?
O009 Ba01 Zn04 O00H -121.55(14) 1_445 . . . ?
O009 Ba01 O00D B00J -132.4(4) 1_445 . . . ?
O009 Ba01 O00D B00M 23.0(4) 1_445 . . . ?
O009 Ba01 O00F Ba02 84.97(11) 1_445 . . . ?
O009 Ba01 O00F Zn03 -21.8(2) 1_445 . . . ?
O009 Ba01 O00F B00M -158.4(3) 1_445 . . . ?
O009 Ba01 B00M O008 -62.2(13) 1_445 . . . ?
O009 Ba01 B00M O00D -168.5(2) 1_445 . . . ?
O009 Ba01 B00M O00F 28.5(3) 1_445 . . . ?
O009 Zn03 O00F Ba01 -83.0(2) 2_666 . . . ?
O009 Zn03 O00F Ba01 172.33(16) 1_455 . . . ?
O009 Zn03 O00F Ba02 165.52(13) 2_666 . . . ?
O009 Zn03 O00F Ba02 60.86(15) 1_455 . . . ?
O009 Zn03 O00F B00M 44.8(4) 2_666 . . . ?
O009 Zn03 O00F B00M -59.9(4) 1_455 . . . ?
O00A Ba01 Zn04 Ba02 -128.56(8) 1_445 . . 2_667 ?
O00A Ba01 Zn04 Ba02 155.96(7) 1_445 . . 1_655 ?
O00A Ba01 Zn04 Zn04 10.70(8) 1_445 . . 2_657 ?
O00A Ba01 Zn04 O005 92.7(6) 1_445 . . 2_767 ?
O00A Ba01 Zn04 O005 0.64(12) 1_445 . . 1_445 ?
O00A Ba01 Zn04 O006 121.89(14) 1_445 . . 1_545 ?
O00A Ba01 Zn04 O00H -108.46(14) 1_445 . . . ?
O00A Ba01 O00D B00J 131.8(4) 1_445 . . . ?
O00A Ba01 O00D B00M -72.7(3) 1_445 . . . ?
O00A Ba01 O00F Ba02 34.90(12) 1_445 . . . ?
O00A Ba01 O00F Zn03 -71.9(2) 1_445 . . . ?
O00A Ba01 O00F B00M 151.5(3) 1_445 . . . ?
O00A Ba01 B00M O008 -125.6(12) 1_445 . . . ?
O00A Ba01 B00M O00D 128.2(2) 1_445 . . . ?
O00A Ba01 B00M O00F -34.8(3) 1_445 . . . ?
O00A Ba02 Zn03 Ba01 -115.05(8) 1_455 . . 2_556 ?
O00A Ba02 Zn03 Zn03 1.92(8) 1_455 . . 2_566 ?
O00A Ba02 Zn03 O009 -1.41(13) 1_455 . . 1_455 ?
O00A Ba02 Zn03 O009 18.2(5) 1_455 . . 2_666 ?
O00A Ba02 Zn03 O00F 124.82(14) 1_455 . . . ?
O00A Ba02 Zn03 O00G -113.98(12) 1_455 . . 1_445 ?
O00A Ba02 O00E B00K 14.0(5) 1_455 . . . ?
O00A Ba02 O00E B00L -170.4(3) 1_455 . . . ?
O00A Ba02 O00F Ba01 -177.31(11) 1_455 . . . ?
O00A Ba02 O00F Zn03 -47.91(12) 1_455 . . . ?
O00A Ba02 O00F B00M 78.1(3) 1_455 . . . ?
O00A Ba02 O00H Zn04 -170.0(3) 1_455 . . . ?
O00A Ba02 O00H B00L 16.9(4) 1_455 . . . ?
O00A Ba02 B00L O00E 10.5(3) 1_455 . . . ?
O00A Ba02 B00L O00H -167.4(3) 1_455 . . . ?
O00B Ba01 Zn04 Ba02 -168.16(7) 1_445 . . 1_655 ?
O00B Ba01 Zn04 Ba02 -92.68(7) 1_445 . . 2_667 ?
O00B Ba01 Zn04 Zn04 46.58(8) 1_445 . . 2_657 ?
O00B Ba01 Zn04 O005 128.6(6) 1_445 . . 2_767 ?
O00B Ba01 Zn04 O005 36.53(12) 1_445 . . 1_445 ?
O00B Ba01 Zn04 O006 157.78(14) 1_445 . . 1_545 ?
O00B Ba01 Zn04 O00H -72.58(14) 1_445 . . . ?
O00B Ba01 O00D B00J -171.1(4) 1_445 . . . ?
O00B Ba01 O00D B00M -15.6(3) 1_445 . . . ?
O00B Ba01 O00F Ba02 66.65(11) 1_445 . . . ?
O00B Ba01 O00F Zn03 -40.10(18) 1_445 . . . ?
O00B Ba01 O00F B00M -176.7(3) 1_445 . . . ?
O00B Ba01 B00M O008 -87.7(12) 1_445 . . . ?
O00B Ba01 B00M O00D 166.0(3) 1_445 . . . ?
O00B Ba01 B00M O00F 3.0(3) 1_445 . . . ?
O00C Ba02 Zn03 Ba01 38.23(7) 1_445 . . 2_556 ?
O00C Ba02 Zn03 Zn03 155.21(8) 1_445 . . 2_566 ?
O00C Ba02 Zn03 O009 171.5(5) 1_445 . . 2_666 ?
O00C Ba02 Zn03 O009 151.87(13) 1_445 . . 1_455 ?
O00C Ba02 Zn03 O00F -81.89(14) 1_445 . . . ?
O00C Ba02 Zn03 O00G 39.31(12) 1_445 . . 1_445 ?
O00C Ba02 O00E B00K -179.0(5) 1_445 . . . ?
O00C Ba02 O00E B00L -3.4(3) 1_445 . . . ?
O00C Ba02 O00F Ba01 -27.02(11) 1_445 . . . ?
O00C Ba02 O00F Zn03 102.38(12) 1_445 . . . ?
O00C Ba02 O00F B00M -131.6(3) 1_445 . . . ?
O00C Ba02 O00H Zn04 -7.8(3) 1_445 . . . ?
O00C Ba02 O00H B00L 179.1(4) 1_445 . . . ?
O00C Ba02 B00L O00E 177.0(3) 1_445 . . . ?
O00C Ba02 B00L O00H -0.9(4) 1_445 . . . ?
O00D Ba01 Zn04 Ba02 22.79(7) . . . 2_667 ?
O00D Ba01 Zn04 Ba02 -52.68(7) . . . 1_655 ?
O00D Ba01 Zn04 Zn04 162.05(8) . . . 2_657 ?
O00D Ba01 Zn04 O005 152.00(12) . . . 1_445 ?
O00D Ba01 Zn04 O005 -115.9(6) . . . 2_767 ?
O00D Ba01 Zn04 O006 -86.75(14) . . . 1_545 ?
O00D Ba01 Zn04 O00H 42.89(14) . . . . ?
O00D Ba01 O00F Ba02 -107.15(15) . . . . ?
O00D Ba01 O00F Zn03 146.1(3) . . . . ?
O00D Ba01 O00F B00M 9.5(3) . . . . ?
O00D Ba01 B00M O008 106.3(13) . . . . ?
O00D Ba01 B00M O00F -163.0(5) . . . . ?
O00E Ba02 Zn03 Ba01 158.59(7) . . . 2_556 ?
O00E Ba02 Zn03 Zn03 -84.43(7) . . . 2_566 ?
O00E Ba02 Zn03 O009 -68.1(5) . . . 2_666 ?
O00E Ba02 Zn03 O009 -87.77(12) . . . 1_455 ?
O00E Ba02 Zn03 O00F 38.47(14) . . . . ?
O00E Ba02 Zn03 O00G 159.67(12) . . . 1_445 ?
O00E Ba02 O00F Ba01 92.92(12) . . . . ?
O00E Ba02 O00F Zn03 -137.68(14) . . . . ?
O00E Ba02 O00F B00M -11.6(3) . . . . ?
O00E Ba02 O00H Zn04 174.3(4) . . . . ?
O00E Ba02 O00H B00L 1.2(3) . . . . ?
O00E Ba02 B00L O00H -177.9(5) . . . . ?
O00F Ba01 Zn04 Ba02 -100.65(7) . . . 1_655 ?
O00F Ba01 Zn04 Ba02 -25.18(7) . . . 2_667 ?
O00F Ba01 Zn04 Zn04 114.08(8) . . . 2_657 ?
O00F Ba01 Zn04 O005 -163.9(6) . . . 2_767 ?
O00F Ba01 Zn04 O005 104.03(12) . . . 1_445 ?
O00F Ba01 Zn04 O006 -134.72(14) . . . 1_545 ?
O00F Ba01 Zn04 O00H -5.08(14) . . . . ?
O00F Ba01 O00D B00J -164.7(5) . . . . ?
O00F Ba01 O00D B00M -9.3(3) . . . . ?
O00F Ba01 B00M O008 -90.7(12) . . . . ?
O00F Ba01 B00M O00D 163.0(5) . . . . ?
O00F Ba02 Zn03 Ba01 120.12(12) . . . 2_556 ?
O00F Ba02 Zn03 Zn03 -122.90(13) . . . 2_566 ?
O00F Ba02 Zn03 O009 -106.6(5) . . . 2_666 ?
O00F Ba02 Zn03 O009 -126.24(16) . . . 1_455 ?
O00F Ba02 Zn03 O00G 121.20(16) . . . 1_445 ?
O00F Ba02 O00E B00K 98.5(5) . . . . ?
O00F Ba02 O00E B00L -86.0(3) . . . . ?
O00F Ba02 O00H Zn04 -110.3(4) . . . . ?
O00F Ba02 O00H B00L 76.5(3) . . . . ?
O00F Ba02 B00L O00E 83.3(3) . . . . ?
O00F Ba02 B00L O00H -94.6(4) . . . . ?
O00G Ba01 Zn04 Ba02 96.71(8) 1_545 . . 2_667 ?
O00G Ba01 Zn04 Ba02 21.23(7) 1_545 . . 1_655 ?
O00G Ba01 Zn04 Zn04 -124.03(8) 1_545 . . 2_657 ?
O00G Ba01 Zn04 O005 -42.0(6) 1_545 . . 2_767 ?
O00G Ba01 Zn04 O005 -36.8(6) 2_666 . . 1_445 ?
O00G Ba01 Zn04 O005 -134.08(12) 1_545 . . 1_445 ?
O00G Ba01 Zn04 O006 -12.83(14) 1_545 . . 1_545 ?
O00G Ba01 Zn04 O00H 116.81(14) 1_545 . . . ?
O00G Ba01 O00D B00J -87.1(4) 2_666 . . . ?
O00G Ba01 O00D B00J -17.5(4) 1_545 . . . ?
O00G Ba01 O00D B00M 68.4(3) 2_666 . . . ?
O00G Ba01 O00D B00M 138.0(3) 1_545 . . . ?
O00G Ba01 O00F Ba02 -143.30(10) 1_545 . . . ?
O00G Ba01 O00F Ba02 146.71(11) 2_666 . . . ?
O00G Ba01 O00F Zn03 109.95(19) 1_545 . . . ?
O00G Ba01 O00F Zn03 39.96(19) 2_666 . . . ?
O00G Ba01 O00F B00M -96.7(3) 2_666 . . . ?
O00G Ba01 O00F B00M -26.7(3) 1_545 . . . ?
O00G Ba01 B00M O008 65.7(12) 1_545 . . . ?
O00G Ba01 B00M O008 -7.7(12) 2_666 . . . ?
O00G Ba01 B00M O00D -114.0(3) 2_666 . . . ?
O00G Ba01 B00M O00D -40.6(3) 1_545 . . . ?
O00G Ba01 B00M O00F 83.0(3) 2_666 . . . ?
O00G Ba01 B00M O00F 156.4(3) 1_545 . . . ?
O00G Zn03 O00F Ba01 45.5(2) 1_445 . . . ?
O00G Zn03 O00F Ba02 -66.01(15) 1_445 . . . ?
O00G Zn03 O00F B00M 173.2(3) 1_445 . . . ?
O00H Ba02 Zn03 Ba01 109.25(9) . . . 2_556 ?
O00H Ba02 Zn03 Zn03 -133.77(9) . . . 2_566 ?
O00H Ba02 Zn03 O009 -137.11(14) . . . 1_455 ?
O00H Ba02 Zn03 O009 -117.5(5) . . . 2_666 ?
O00H Ba02 Zn03 O00F -10.87(15) . . . . ?
O00H Ba02 Zn03 O00G 110.33(13) . . . 1_445 ?
O00H Ba02 O00E B00K -176.7(6) . . . . ?
O00H Ba02 O00E B00L -1.1(3) . . . . ?
O00H Ba02 O00F Ba01 39.45(12) . . . . ?
O00H Ba02 O00F Zn03 168.84(15) . . . . ?
O00H Ba02 O00F B00M -65.1(3) . . . . ?
O00H Ba02 B00L O00E 177.9(5) . . . . ?
B00I Ba02 Zn03 Ba01 -109.51(10) 1_455 . . 2_556 ?
B00I Ba02 Zn03 Zn03 7.47(11) 1_455 . . 2_566 ?
B00I Ba02 Zn03 O009 4.13(15) 1_455 . . 1_455 ?
B00I Ba02 Zn03 O009 23.8(5) 1_455 . . 2_666 ?
B00I Ba02 Zn03 O00F 130.37(16) 1_455 . . . ?
B00I Ba02 Zn03 O00G -108.43(14) 1_455 . . 1_445 ?
B00I Ba02 O00E B00K -14.5(6) 1_455 . . . ?
B00I Ba02 O00E B00L 161.1(3) 1_455 . . . ?
B00I Ba02 O00F Ba01 175.52(12) 1_455 . . . ?
B00I Ba02 O00F Zn03 -55.08(16) 1_455 . . . ?
B00I Ba02 O00F B00M 71.0(3) 1_455 . . . ?
B00I Ba02 O00H Zn04 146.9(3) 1_455 . . . ?
B00I Ba02 O00H B00L -26.3(4) 1_455 . . . ?
B00I Ba02 B00L O00E -21.1(3) 1_455 . . . ?
B00I Ba02 B00L O00H 161.0(3) 1_455 . . . ?
B00I O007 B00L O00E -24.0(7) . . . . ?
B00I O007 B00L O00H 161.4(5) . . . . ?
B00I O00A B00J Ba01 124.6(4) . . . 1_665 ?
B00I O00A B00J O009 -177.7(4) . . . . ?
B00I O00A B00J O00B 68.6(5) . . . . ?
B00I O00A B00J O00D -53.7(6) . . . . ?
B00I O00C B00K Ba02 -164.9(4) . . . 1_665 ?
B00I O00C B00K O006 -162.4(4) . . . . ?
B00I O00C B00K O00E 16.6(7) . . . . ?
B00J Ba01 Zn04 Ba02 -120.83(9) 1_445 . . 2_667 ?
B00J Ba01 Zn04 Ba02 163.69(9) 1_445 . . 1_655 ?
B00J Ba01 Zn04 Zn04 18.43(10) 1_445 . . 2_657 ?
B00J Ba01 Zn04 O005 8.37(14) 1_445 . . 1_445 ?
B00J Ba01 Zn04 O005 100.5(6) 1_445 . . 2_767 ?
B00J Ba01 Zn04 O006 129.62(15) 1_445 . . 1_545 ?
B00J Ba01 Zn04 O00H -100.73(16) 1_445 . . . ?
B00J Ba01 O00D B00J 176.5(5) 1_445 . . . ?
B00J Ba01 O00D B00M -28.0(3) 1_445 . . . ?
B00J Ba01 O00F Ba02 61.77(13) 1_445 . . . ?
B00J Ba01 O00F Zn03 -45.0(2) 1_445 . . . ?
B00J Ba01 O00F B00M 178.4(3) 1_445 . . . ?
B00J Ba01 B00M O008 -92.6(12) 1_445 . . . ?
B00J Ba01 B00M O00D 161.1(2) 1_445 . . . ?
B00J Ba01 B00M O00F -1.8(3) 1_445 . . . ?
B00J O00A B00I Ba02 130.0(4) . . . 1_655 ?
B00J O00A B00I O005 -171.3(4) . . . . ?
B00J O00A B00I O007 74.7(5) . . . . ?
B00J O00A B00I O00C -45.2(6) . . . . ?
B00J O00B B00N Ba01 99.0(6) . . . 1_565 ?
B00J O00B B00N O008 12.5(7) . . . . ?
B00J O00B B00N O00G -168.6(4) . . . . ?
B00J O00D B00M Ba01 162.0(4) . . . . ?
B00J O00D B00M O008 0.1(7) . . . . ?
B00J O00D B00M O00F 178.7(4) . . . . ?
B00K Ba02 Zn03 Ba01 13.42(10) 1_445 . . 2_556 ?
B00K Ba02 Zn03 Zn03 130.40(10) 1_445 . . 2_566 ?
B00K Ba02 Zn03 O009 146.7(5) 1_445 . . 2_666 ?
B00K Ba02 Zn03 O009 127.06(14) 1_445 . . 1_455 ?
B00K Ba02 Zn03 O00F -106.71(15) 1_445 . . . ?
B00K Ba02 Zn03 O00G 14.50(14) 1_445 . . 1_445 ?
B00K Ba02 O00E B00K 178.0(6) 1_445 . . . ?
B00K Ba02 O00E B00L -6.4(4) 1_445 . . . ?
B00K Ba02 O00F Ba01 -51.47(13) 1_445 . . . ?
B00K Ba02 O00F Zn03 77.92(14) 1_445 . . . ?
B00K Ba02 O00F B00M -156.0(3) 1_445 . . . ?
B00K Ba02 O00H Zn04 -8.8(4) 1_445 . . . ?
B00K Ba02 O00H B00L 178.1(4) 1_445 . . . ?
B00K Ba02 B00L O00E 175.8(2) 1_445 . . . ?
B00K Ba02 B00L O00H -2.1(4) 1_445 . . . ?
B00K O00C B00I O005 -152.6(4) . . . . ?
B00K O00C B00I O007 -32.9(6) . . . . ?
B00K O00C B00I O00A 86.8(5) . . . . ?
B00K O00E B00L Ba02 177.2(4) . . . . ?
B00K O00E B00L O007 4.2(7) . . . . ?
B00K O00E B00L O00H 179.1(5) . . . . ?
B00L Ba02 Zn03 Ba01 133.51(10) . . . 2_556 ?
B00L Ba02 Zn03 Zn03 -109.51(10) . . . 2_566 ?
B00L Ba02 Zn03 O009 -93.2(5) . . . 2_666 ?
B00L Ba02 Zn03 O009 -112.85(14) . . . 1_455 ?
B00L Ba02 Zn03 O00F 13.39(16) . . . . ?
B00L Ba02 Zn03 O00G 134.59(14) . . . 1_445 ?
B00L Ba02 O00E B00K -175.6(7) . . . . ?
B00L Ba02 O00F Ba01 64.89(13) . . . . ?
B00L Ba02 O00F Zn03 -165.71(16) . . . . ?
B00L Ba02 O00F B00M -39.7(3) . . . . ?
B00L Ba02 O00H Zn04 173.1(6) . . . . ?
B00L O007 B00I Ba02 -137.3(4) . . . 1_655 ?
B00L O007 B00I O005 161.5(4) . . . . ?
B00L O007 B00I O00A -84.7(5) . . . . ?
B00L O007 B00I O00C 36.3(6) . . . . ?
B00L O00E B00K O006 178.9(4) . . . . ?
B00L O00E B00K O00C -0.1(7) . . . . ?
B00M Ba01 Zn04 Ba02 -0.49(10) . . . 2_667 ?
B00M Ba01 Zn04 Ba02 -75.97(10) . . . 1_655 ?
B00M Ba01 Zn04 Zn04 138.77(11) . . . 2_657 ?
B00M Ba01 Zn04 O005 128.71(14) . . . 1_445 ?
B00M Ba01 Zn04 O005 -139.2(6) . . . 2_767 ?
B00M Ba01 Zn04 O006 -110.04(15) . . . 1_545 ?
B00M Ba01 Zn04 O00H 19.61(16) . . . . ?
B00M Ba01 O00D B00J -155.5(6) . . . . ?
B00M Ba01 O00F Ba02 -116.6(3) . . . . ?
B00M Ba01 O00F Zn03 136.6(4) . . . . ?
B00M O008 B00N Ba01 -144.1(4) . . . 1_565 ?
B00M O008 B00N O00B -1.8(7) . . . . ?
B00M O008 B00N O00G 179.3(4) . . . . ?
B00M O00D B00J O009 -108.9(5) . . . . ?
B00M O00D B00J O00A 130.2(4) . . . . ?
B00M O00D B00J O00B 8.7(6) . . . . ?
B00N Ba01 Zn04 Ba02 118.96(9) 1_545 . . 2_667 ?
B00N Ba01 Zn04 Ba02 43.48(9) 1_545 . . 1_655 ?
B00N Ba01 Zn04 Zn04 -101.79(10) 1_545 . . 2_657 ?
B00N Ba01 Zn04 O005 -19.7(6) 1_545 . . 2_767 ?
B00N Ba01 Zn04 O005 -111.84(14) 1_545 . . 1_445 ?
B00N Ba01 Zn04 O006 9.41(15) 1_545 . . 1_545 ?
B00N Ba01 Zn04 O00H 139.06(15) 1_545 . . . ?
B00N Ba01 O00D B00J -3.2(4) 1_545 . . . ?
B00N Ba01 O00D B00M 152.3(3) 1_545 . . . ?
B00N Ba01 O00F Ba02 -137.85(16) 1_545 . . . ?
B00N Ba01 O00F Zn03 115.4(2) 1_545 . . . ?
B00N Ba01 O00F B00M -21.2(4) 1_545 . . . ?
B00N Ba01 B00M O008 74.6(12) 1_545 . . . ?
B00N Ba01 B00M O00D -31.7(3) 1_545 . . . ?
B00N Ba01 B00M O00F 165.3(3) 1_545 . . . ?
B00N O008 B00M Ba01 -102.1(12) . . . . ?
B00N O008 B00M O00D -4.4(7) . . . . ?
B00N O008 B00M O00F 177.1(4) . . . . ?
B00N O00B B00J Ba01 163.4(4) . . . 1_665 ?
B00N O00B B00J O009 106.3(5) . . . . ?
B00N O00B B00J O00A -139.2(4) . . . . ?
B00N O00B B00J O00D -15.3(6) . . . . ?
