# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2283473'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba3 Cl F14 K Zr2'
_chemical_formula_sum            'Ba3 Cl F14 K Zr2'
_chemical_formula_weight         935.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           115
_space_group_name_H-M_alt        'P -4 m 2'
_space_group_name_Hall           'P -4 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   5.7502(2)
_cell_length_b                   5.7502(2)
_cell_length_c                   10.2521(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     338.98(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2491
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.54
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    10.720
_exptl_absorpt_correction_T_max  0.2214
_exptl_absorpt_correction_T_min  0.0888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1058 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.4011.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.580
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2424
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                425
_reflns_number_total             427
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(2)
_refine_ls_extinction_coef       0.065(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0103
_refine_ls_R_factor_gt           0.0102
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²+0.1294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0236
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.71(2)
 0.29(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba2 Ba 1.0000 1.0000 1.0000 0.01281(16) Uani 1 8 d S T P . .
Ba1 Ba 1.0000 0.5000 0.63317(3) 0.02147(15) Uani 1 4 d S T P . .
Zr1 Zr 0.5000 1.0000 0.75549(5) 0.00941(15) Uani 1 4 d S T P . .
K1 K 0.5000 0.5000 1.0000 0.0184(4) Uani 1 8 d S T P . .
Cl1 Cl 1.0000 0.0000 0.5000 0.0235(5) Uani 1 8 d S T P . .
F1 F 0.5000 1.0000 0.9632(3) 0.0212(8) Uani 1 4 d S T P . .
F2 F 0.7569(4) 0.7680(4) 0.80588(14) 0.0202(4) Uani 1 1 d . . . . .
F3 F 0.5000 0.7793(5) 0.6015(3) 0.0249(7) Uani 1 2 d S T P . .


_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
Ba2 F1 2.8997(4) 3_567 ?
Ba2 F1 2.8997(5) . ?
Ba2 F1 2.8997(5) 1_655 ?
Ba2 F1 2.8997(4) 3_577 ?
Ba2 F2 2.7739(16) 6_755 ?
Ba2 F2 2.7739(16) 3_577 ?
Ba2 F2 2.7739(16) 4_757 ?
Ba2 F2 2.7739(17) 2_775 ?
Ba2 F2 2.7739(17) 8_777 ?
Ba2 F2 2.7739(17) 7_557 ?
Ba2 F2 2.7739(16) 5_575 ?
Ba2 F2 2.7739(17) . ?
Ba1 Cl1 3.18278(18) 1_565 ?
Ba1 Cl1 3.18278(18) . ?
Ba1 F2 2.732(2) 6_755 ?
Ba1 F2 2.732(2) 5_565 ?
Ba1 F2 2.732(2) . ?
Ba1 F2 2.732(2) 2_765 ?
Ba1 F3 2.721(3) 4_756 ?
Ba1 F3 3.3091(14) . ?
Ba1 F3 3.3091(14) 2_765 ?
Ba1 F3 3.3091(14) 2_665 ?
Ba1 F3 3.3091(14) 1_655 ?
Ba1 F3 2.721(3) 3_566 ?
Zr1 Ba2 3.8144(4) 1_455 ?
Zr1 Ba1 3.9845(6) 3_576 ?
Zr1 K1 3.8145(4) 1_565 ?
Zr1 K1 3.8144(4) . ?
Zr1 F1 2.130(3) . ?
Zr1 F2 2.056(2) . ?
Zr1 F2 2.056(3) 6_655 ?
Zr1 F2 2.056(2) 2_675 ?
Zr1 F2 2.056(3) 5_575 ?
Zr1 F3 2.025(3) . ?
Zr1 F3 2.025(3) 2_675 ?
K1 F1 2.8997(4) 3_467 ?
K1 F1 2.8997(4) 1_545 ?
K1 F1 2.8997(5) 3_567 ?
K1 F1 2.8997(4) . ?
K1 F2 2.9184(17) 8_667 ?
K1 F2 2.9184(17) 3_567 ?
K1 F2 2.9184(17) 7_557 ?
K1 F2 2.9184(17) 2_665 ?
K1 F2 2.9184(17) 4_657 ?
K1 F2 2.9184(17) 6_655 ?
K1 F2 2.9184(17) . ?
K1 F2 2.9184(17) 5_565 ?
Cl1 Ba1 3.18279(18) 3_566 ?
Cl1 Ba1 3.18279(18) 1_545 ?
Cl1 Ba1 3.18279(19) 3_666 ?
F1 Ba2 2.8997(4) 1_455 ?
F1 K1 2.8997(4) 1_565 ?
F3 Ba1 2.721(3) 3_576 ?
F3 Ba1 3.3091(14) 1_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ba2 F1 165.05(13) 3_577 3_567 ?
F1 Ba2 F1 165.05(13) 1_655 . ?
F1 Ba2 F1 90.969(17) 3_567 . ?
F1 Ba2 F1 90.969(17) 3_567 1_655 ?
F1 Ba2 F1 90.969(17) 3_577 . ?
F1 Ba2 F1 90.969(17) 3_577 1_655 ?
F2 Ba2 F1 67.45(7) 4_757 1_655 ?
F2 Ba2 F1 67.45(7) 8_777 1_655 ?
F2 Ba2 F1 113.98(7) 7_557 3_577 ?
F2 Ba2 F1 53.62(7) 5_575 . ?
F2 Ba2 F1 113.98(7) 6_755 . ?
F2 Ba2 F1 67.45(7) 7_557 . ?
F2 Ba2 F1 124.76(7) . 3_577 ?
F2 Ba2 F1 124.76(7) 4_757 . ?
F2 Ba2 F1 113.98(7) . 1_655 ?
F2 Ba2 F1 53.62(7) 6_755 1_655 ?
F2 Ba2 F1 53.62(7) . . ?
F2 Ba2 F1 67.45(7) 3_577 . ?
F2 Ba2 F1 113.98(7) 3_577 3_567 ?
F2 Ba2 F1 113.98(7) 5_575 1_655 ?
F2 Ba2 F1 67.45(7) . 3_567 ?
F2 Ba2 F1 67.45(7) 5_575 3_577 ?
F2 Ba2 F1 53.62(7) 4_757 3_567 ?
F2 Ba2 F1 124.76(7) 7_557 1_655 ?
F2 Ba2 F1 124.76(7) 5_575 3_567 ?
F2 Ba2 F1 53.62(7) 3_577 3_577 ?
F2 Ba2 F1 124.76(7) 3_577 1_655 ?
F2 Ba2 F1 113.98(7) 8_777 3_567 ?
F2 Ba2 F1 67.45(7) 6_755 3_567 ?
F2 Ba2 F1 124.76(7) 6_755 3_577 ?
F2 Ba2 F1 113.98(7) 2_775 . ?
F2 Ba2 F1 67.45(7) 2_775 3_577 ?
F2 Ba2 F1 53.62(7) 7_557 3_567 ?
F2 Ba2 F1 113.98(7) 4_757 3_577 ?
F2 Ba2 F1 124.76(7) 8_777 . ?
F2 Ba2 F1 124.76(7) 2_775 3_567 ?
F2 Ba2 F1 53.62(7) 2_775 1_655 ?
F2 Ba2 F1 53.62(7) 8_777 3_577 ?
F2 Ba2 F2 88.31(7) 8_777 7_557 ?
F2 Ba2 F2 91.72(7) 6_755 4_757 ?
F2 Ba2 F2 60.53(10) 5_575 2_775 ?
F2 Ba2 F2 178.12(11) 5_575 4_757 ?
F2 Ba2 F2 88.31(7) . 2_775 ?
F2 Ba2 F2 88.31(7) 5_575 6_755 ?
F2 Ba2 F2 120.98(4) 5_575 7_557 ?
F2 Ba2 F2 120.98(4) . 4_757 ?
F2 Ba2 F2 57.48(10) 6_755 2_775 ?
F2 Ba2 F2 120.98(4) 4_757 2_775 ?
F2 Ba2 F2 120.98(4) 8_777 5_575 ?
F2 Ba2 F2 57.48(10) 8_777 3_577 ?
F2 Ba2 F2 120.98(4) 3_577 2_775 ?
F2 Ba2 F2 120.98(4) 6_755 7_557 ?
F2 Ba2 F2 91.72(7) . 7_557 ?
F2 Ba2 F2 91.72(7) 5_575 3_577 ?
F2 Ba2 F2 120.98(4) . 3_577 ?
F2 Ba2 F2 60.53(10) 8_777 4_757 ?
F2 Ba2 F2 60.53(10) . 6_755 ?
F2 Ba2 F2 88.31(7) 3_577 4_757 ?
F2 Ba2 F2 178.12(11) . 8_777 ?
F2 Ba2 F2 60.53(10) 3_577 7_557 ?
F2 Ba2 F2 120.98(4) 8_777 6_755 ?
F2 Ba2 F2 178.12(11) 7_557 2_775 ?
F2 Ba2 F2 57.48(10) . 5_575 ?
F2 Ba2 F2 178.12(11) 3_577 6_755 ?
F2 Ba2 F2 91.72(7) 8_777 2_775 ?
F2 Ba2 F2 57.48(10) 4_757 7_557 ?
Cl1 Ba1 Cl1 129.198(12) . 1_565 ?
Cl1 Ba1 F3 113.35(4) 1_565 2_665 ?
Cl1 Ba1 F3 61.29(4) 1_565 1_655 ?
Cl1 Ba1 F3 61.29(4) . 2_765 ?
Cl1 Ba1 F3 113.35(4) . . ?
Cl1 Ba1 F3 113.35(4) . 1_655 ?
Cl1 Ba1 F3 113.35(4) 1_565 2_765 ?
Cl1 Ba1 F3 61.29(4) . 2_665 ?
Cl1 Ba1 F3 61.29(4) 1_565 . ?
F2 Ba1 Cl1 141.96(4) . . ?
F2 Ba1 Cl1 76.61(4) . 1_565 ?
F2 Ba1 Cl1 76.61(4) 5_565 . ?
F2 Ba1 Cl1 76.61(4) 2_765 . ?
F2 Ba1 Cl1 141.95(4) 5_565 1_565 ?
F2 Ba1 Cl1 76.61(4) 6_755 1_565 ?
F2 Ba1 Cl1 141.95(4) 2_765 1_565 ?
F2 Ba1 Cl1 141.95(4) 6_755 . ?
F2 Ba1 F2 99.21(8) 2_765 . ?
F2 Ba1 F2 61.55(8) 2_765 5_565 ?
F2 Ba1 F2 68.68(8) 5_565 . ?
F2 Ba1 F2 68.68(8) 6_755 2_765 ?
F2 Ba1 F2 99.21(8) 6_755 5_565 ?
F2 Ba1 F2 61.55(8) 6_755 . ?
F2 Ba1 F3 141.43(6) 2_765 . ?
F2 Ba1 F3 103.55(6) 2_765 2_665 ?
F2 Ba1 F3 103.55(6) 6_755 . ?
F2 Ba1 F3 49.09(6) 6_755 1_655 ?
F2 Ba1 F3 83.84(6) 6_755 2_765 ?
F2 Ba1 F3 103.55(6) . 1_655 ?
F2 Ba1 F3 83.84(6) . 2_665 ?
F2 Ba1 F3 49.09(6) 2_765 2_765 ?
F2 Ba1 F3 141.43(6) 5_565 1_655 ?
F2 Ba1 F3 103.55(6) 5_565 2_765 ?
F2 Ba1 F3 49.09(6) 5_565 2_665 ?
F2 Ba1 F3 83.84(6) 5_565 . ?
F2 Ba1 F3 141.43(6) . 2_765 ?
F2 Ba1 F3 49.09(6) . . ?
F2 Ba1 F3 141.43(6) 6_755 2_665 ?
F2 Ba1 F3 83.84(6) 2_765 1_655 ?
F3 Ba1 Cl1 67.704(14) 4_756 1_565 ?
F3 Ba1 Cl1 67.704(14) 4_756 . ?
F3 Ba1 Cl1 67.704(14) 3_566 . ?
F3 Ba1 Cl1 67.704(14) 3_566 1_565 ?
F3 Ba1 F2 109.54(6) 4_756 6_755 ?
F3 Ba1 F2 109.54(6) 3_566 . ?
F3 Ba1 F2 144.29(4) 3_566 6_755 ?
F3 Ba1 F2 109.54(6) 4_756 2_765 ?
F3 Ba1 F2 144.29(4) 3_566 2_765 ?
F3 Ba1 F2 144.29(4) 4_756 . ?
F3 Ba1 F2 109.54(6) 3_566 5_565 ?
F3 Ba1 F2 144.29(4) 4_756 5_565 ?
F3 Ba1 F3 108.59(6) 4_756 2_665 ?
F3 Ba1 F3 58.06(8) 2_665 . ?
F3 Ba1 F3 60.53(9) 3_566 . ?
F3 Ba1 F3 108.59(6) 3_566 1_655 ?
F3 Ba1 F3 60.53(9) 4_756 1_655 ?
F3 Ba1 F3 55.62(11) 3_566 4_756 ?
F3 Ba1 F3 60.53(9) 4_756 2_765 ?
F3 Ba1 F3 108.59(6) 4_756 . ?
F3 Ba1 F3 120.65(8) 2_665 2_765 ?
F3 Ba1 F3 120.65(8) 1_655 . ?
F3 Ba1 F3 60.53(9) 3_566 2_665 ?
F3 Ba1 F3 58.06(8) 1_655 2_765 ?
F3 Ba1 F3 168.75(9) 2_665 1_655 ?
F3 Ba1 F3 108.59(6) 3_566 2_765 ?
F3 Ba1 F3 168.75(9) 2_765 . ?
Ba2 Zr1 Ba2 97.831(12) . 1_455 ?
Ba2 Zr1 Ba1 131.085(6) 1_455 3_576 ?
Ba2 Zr1 Ba1 131.085(6) . 3_576 ?
Ba2 Zr1 K1 64.413(7) 1_455 . ?
Ba2 Zr1 K1 64.413(7) . 1_565 ?
Ba2 Zr1 K1 64.413(7) . . ?
K1 Zr1 Ba2 64.413(7) 1_565 1_455 ?
K1 Zr1 Ba1 131.085(6) . 3_576 ?
K1 Zr1 Ba1 131.085(6) 1_565 3_576 ?
K1 Zr1 K1 97.831(12) 1_565 . ?
F1 Zr1 Ba2 48.915(6) . . ?
F1 Zr1 Ba2 48.915(6) . 1_455 ?
F1 Zr1 Ba1 180.0 . 3_576 ?
F1 Zr1 K1 48.915(6) . . ?
F1 Zr1 K1 48.915(6) . 1_565 ?
F2 Zr1 Ba2 45.04(5) 2_675 1_455 ?
F2 Zr1 Ba2 112.10(5) 5_575 1_455 ?
F2 Zr1 Ba2 112.10(5) 6_655 . ?
F2 Zr1 Ba2 45.04(5) 5_575 . ?
F2 Zr1 Ba2 45.04(5) 6_655 1_455 ?
F2 Zr1 Ba2 45.04(5) . . ?
F2 Zr1 Ba2 112.10(5) . 1_455 ?
F2 Zr1 Ba2 112.10(5) 2_675 . ?
F2 Zr1 Ba1 104.55(5) 6_655 3_576 ?
F2 Zr1 Ba1 104.55(5) . 3_576 ?
F2 Zr1 Ba1 104.55(5) 5_575 3_576 ?
F2 Zr1 Ba1 104.55(5) 2_675 3_576 ?
F2 Zr1 K1 49.15(5) 6_655 . ?
F2 Zr1 K1 49.15(5) 5_575 1_565 ?
F2 Zr1 K1 49.15(5) . . ?
F2 Zr1 K1 108.90(5) . 1_565 ?
F2 Zr1 K1 108.90(5) 2_675 . ?
F2 Zr1 K1 108.90(5) 5_575 . ?
F2 Zr1 K1 108.90(5) 6_655 1_565 ?
F2 Zr1 K1 49.15(5) 2_675 1_565 ?
F2 Zr1 F1 75.45(5) 6_655 . ?
F2 Zr1 F1 75.45(5) . . ?
F2 Zr1 F1 75.45(5) 2_675 . ?
F2 Zr1 F1 75.45(5) 5_575 . ?
F2 Zr1 F2 80.89(11) 5_575 . ?
F2 Zr1 F2 150.89(9) 5_575 6_655 ?
F2 Zr1 F2 80.89(11) 6_655 2_675 ?
F2 Zr1 F2 150.89(9) 2_675 . ?
F2 Zr1 F2 91.83(11) 5_575 2_675 ?
F2 Zr1 F2 91.83(11) 6_655 . ?
F3 Zr1 Ba2 120.80(4) 2_675 1_455 ?
F3 Zr1 Ba2 120.80(4) . 1_455 ?
F3 Zr1 Ba2 120.80(4) 2_675 . ?
F3 Zr1 Ba2 120.80(4) . . ?
F3 Zr1 Ba1 38.81(8) 2_675 3_576 ?
F3 Zr1 Ba1 38.81(8) . 3_576 ?
F3 Zr1 K1 169.89(8) . 1_565 ?
F3 Zr1 K1 92.28(8) . . ?
F3 Zr1 K1 92.28(8) 2_675 1_565 ?
F3 Zr1 K1 169.89(8) 2_675 . ?
F3 Zr1 F1 141.19(8) . . ?
F3 Zr1 F1 141.19(8) 2_675 . ?
F3 Zr1 F2 127.04(6) 2_675 . ?
F3 Zr1 F2 77.83(7) . 6_655 ?
F3 Zr1 F2 127.04(6) 2_675 6_655 ?
F3 Zr1 F2 77.83(7) 2_675 2_675 ?
F3 Zr1 F2 127.04(6) . 5_575 ?
F3 Zr1 F2 127.04(6) . 2_675 ?
F3 Zr1 F2 77.83(7) 2_675 5_575 ?
F3 Zr1 F2 77.83(7) . . ?
F3 Zr1 F3 77.62(16) . 2_675 ?
F1 K1 F1 165.05(13) 1_545 . ?
F1 K1 F1 90.969(17) 1_545 3_467 ?
F1 K1 F1 90.969(17) 3_567 . ?
F1 K1 F1 90.969(17) 3_567 1_545 ?
F1 K1 F1 165.05(13) 3_567 3_467 ?
F1 K1 F1 90.969(17) 3_467 . ?
F1 K1 F2 126.19(7) . 3_567 ?
F1 K1 F2 52.24(7) . . ?
F1 K1 F2 52.24(7) 3_567 3_567 ?
F1 K1 F2 52.24(7) . 6_655 ?
F1 K1 F2 115.78(7) 3_467 7_557 ?
F1 K1 F2 52.24(7) 3_467 4_657 ?
F1 K1 F2 65.60(7) 3_567 . ?
F1 K1 F2 115.78(7) 3_567 4_657 ?
F1 K1 F2 52.24(7) 1_545 5_565 ?
F1 K1 F2 115.78(7) 3_467 3_567 ?
F1 K1 F2 126.19(7) 1_545 4_657 ?
F1 K1 F2 115.78(7) . 5_565 ?
F1 K1 F2 65.60(7) . 7_557 ?
F1 K1 F2 126.19(7) 1_545 7_557 ?
F1 K1 F2 115.78(7) 1_545 . ?
F1 K1 F2 65.60(7) 3_567 5_565 ?
F1 K1 F2 126.19(7) 3_467 . ?
F1 K1 F2 65.60(7) . 4_657 ?
F1 K1 F2 126.19(7) 3_467 5_565 ?
F1 K1 F2 65.60(7) 1_545 8_667 ?
F1 K1 F2 52.24(7) 3_467 8_667 ?
F1 K1 F2 126.19(7) . 8_667 ?
F1 K1 F2 115.78(7) 3_567 8_667 ?
F1 K1 F2 126.19(7) 3_567 6_655 ?
F1 K1 F2 52.24(7) 3_567 7_557 ?
F1 K1 F2 126.19(7) 3_567 2_665 ?
F1 K1 F2 65.60(7) 1_545 3_567 ?
F1 K1 F2 52.24(7) 1_545 2_665 ?
F1 K1 F2 115.78(7) 1_545 6_655 ?
F1 K1 F2 65.60(7) 3_467 2_665 ?
F1 K1 F2 65.60(7) 3_467 6_655 ?
F1 K1 F2 115.78(7) . 2_665 ?
F2 K1 F2 60.81(9) 2_665 5_565 ?
F2 K1 F2 63.75(10) . 5_565 ?
F2 K1 F2 178.22(10) 5_565 4_657 ?
F2 K1 F2 86.01(6) 5_565 3_567 ?
F2 K1 F2 117.71(4) 5_565 8_667 ?
F2 K1 F2 117.71(4) 7_557 5_565 ?
F2 K1 F2 60.81(9) . 6_655 ?
F2 K1 F2 178.22(10) 7_557 2_665 ?
F2 K1 F2 178.22(10) . 8_667 ?
F2 K1 F2 86.01(6) 2_665 8_667 ?
F2 K1 F2 117.71(4) 7_557 6_655 ?
F2 K1 F2 117.71(4) 2_665 4_657 ?
F2 K1 F2 86.01(6) 6_655 4_657 ?
F2 K1 F2 63.75(10) 2_665 6_655 ?
F2 K1 F2 60.81(9) 7_557 3_567 ?
F2 K1 F2 117.71(4) 2_665 3_567 ?
F2 K1 F2 117.71(4) . 3_567 ?
F2 K1 F2 94.01(6) 5_565 6_655 ?
F2 K1 F2 94.01(6) 7_557 8_667 ?
F2 K1 F2 117.71(4) . 4_657 ?
F2 K1 F2 63.75(10) 7_557 4_657 ?
F2 K1 F2 178.22(10) 3_567 6_655 ?
F2 K1 F2 63.75(10) 3_567 8_667 ?
F2 K1 F2 117.71(4) 6_655 8_667 ?
F2 K1 F2 86.01(6) . 7_557 ?
F2 K1 F2 94.01(6) 3_567 4_657 ?
F2 K1 F2 94.01(6) . 2_665 ?
F2 K1 F2 60.81(9) 4_657 8_667 ?
Ba1 Cl1 Ba1 100.603(5) . 3_566 ?
Ba1 Cl1 Ba1 100.603(5) . 3_666 ?
Ba1 Cl1 Ba1 100.603(5) 3_666 1_545 ?
Ba1 Cl1 Ba1 129.198(12) . 1_545 ?
Ba1 Cl1 Ba1 100.603(5) 3_566 1_545 ?
Ba1 Cl1 Ba1 129.198(12) 3_566 3_666 ?
Ba2 F1 Ba2 165.05(13) . 1_455 ?
Ba2 F1 K1 89.031(17) . . ?
Zr1 F1 Ba2 97.47(6) . . ?
Zr1 F1 Ba2 97.47(6) . 1_455 ?
Zr1 F1 K1 97.47(6) . . ?
Zr1 F1 K1 97.47(6) . 1_565 ?
K1 F1 Ba2 89.031(17) 1_565 . ?
K1 F1 Ba2 89.031(17) . 1_455 ?
K1 F1 Ba2 89.031(17) 1_565 1_455 ?
K1 F1 K1 165.05(13) 1_565 . ?
Ba2 F2 K1 91.13(4) . . ?
Ba1 F2 Ba2 118.57(8) . . ?
Ba1 F2 K1 113.77(8) . . ?
Zr1 F2 Ba2 103.32(9) . . ?
Zr1 F2 Ba1 124.80(6) . . ?
Zr1 F2 K1 98.65(8) . . ?
Ba1 F3 Ba1 108.24(5) 3_576 1_455 ?
Ba1 F3 Ba1 108.24(5) 3_576 . ?
Ba1 F3 Ba1 120.65(8) 1_455 . ?
Zr1 F3 Ba1 103.17(6) . . ?
Zr1 F3 Ba1 103.17(6) . 1_455 ?
Zr1 F3 Ba1 113.38(12) . 3_576 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.71(2)
2 0.29(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2311168'
loop_
_audit_author_name
_audit_author_address
'Mei Yan'
;yangzhou university
China
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        KBa3Hf2F14Cl
_chemical_formula_moiety         'Ba3 Cl F14 Hf2 K'
_chemical_formula_sum            'Ba3 Cl F14 Hf2 K'
_chemical_formula_weight         1109.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           115
_space_group_name_H-M_alt        'P -4 m 2'
_space_group_name_Hall           'P -4 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   5.7439(3)
_cell_length_b                   5.7439(3)
_cell_length_c                   10.2541(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     338.31(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.55
_shelx_estimated_absorpt_T_max   0.279
_shelx_estimated_absorpt_T_min   0.067
_exptl_absorpt_coefficient_mu    24.534
_exptl_absorpt_correction_T_max  0.3331
_exptl_absorpt_correction_T_min  0.1621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.4866.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.446
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2574
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.412
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                459
_reflns_number_total             469
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       0.0365(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0134
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.0095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0293
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(3)
 0.03(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.0000 0.5000 0.75599(3) 0.00899(15) Uani 1 4 d S T P . .
Ba2 Ba 0.0000 1.0000 1.0000 0.0121(3) Uani 1 8 d S T P . .
Ba1 Ba 0.0000 0.5000 0.36729(5) 0.01955(18) Uani 1 4 d S T P . .
K1 K 0.5000 0.5000 1.0000 0.0150(9) Uani 1 8 d S T P . .
F1 F -0.2205(8) 0.5000 0.6021(4) 0.0223(11) Uani 1 2 d S T P . .
F2 F 0.2316(5) 0.7564(5) 0.8064(2) 0.0183(6) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.0000 0.5000 0.0189(9) Uani 1 8 d S T P . .
F3 F 0.0000 0.5000 0.9630(4) 0.0187(13) Uani 1 4 d S T P . .


_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
Hf1 Ba2 3.8090(3) 1_545 ?
Hf1 Ba2 3.8090(3) . ?
Hf1 Ba1 3.9857(6) . ?
Hf1 K1 3.8090(3) . ?
Hf1 K1 3.8090(3) 1_455 ?
Hf1 F1 2.023(4) . ?
Hf1 F1 2.023(4) 2_565 ?
Hf1 F2 2.051(3) 2_565 ?
Hf1 F2 2.051(3) 5_565 ?
Hf1 F2 2.051(3) 6 ?
Hf1 F2 2.051(3) . ?
Hf1 F3 2.123(4) . ?
Ba2 F2 2.769(3) 2_575 ?
Ba2 F2 2.769(3) 7_467 ?
Ba2 F2 2.769(3) 4_667 ?
Ba2 F2 2.769(3) 8_667 ?
Ba2 F2 2.769(3) 6 ?
Ba2 F2 2.769(3) 5_575 ?
Ba2 F2 2.769(3) . ?
Ba2 F2 2.769(3) 3_467 ?
Ba2 F3 2.8969(6) 3_567 ?
Ba2 F3 2.8969(6) 1_565 ?
Ba2 F3 2.8969(6) 3_467 ?
Ba2 F3 2.8969(6) . ?
Ba1 F1 3.305(2) 4_666 ?
Ba1 F1 2.721(4) . ?
Ba1 F1 3.305(2) 3_556 ?
Ba1 F1 3.305(2) 3_456 ?
Ba1 F1 3.305(2) 4_566 ?
Ba1 F1 2.721(4) 2_565 ?
Ba1 F2 2.740(3) 8_666 ?
Ba1 F2 2.740(3) 4_656 ?
Ba1 F2 2.740(3) 3_466 ?
Ba1 F2 2.740(3) 7_456 ?
Ba1 Cl1 3.1780(3) . ?
Ba1 Cl1 3.1780(3) 1_565 ?
K1 F2 2.913(3) 7_557 ?
K1 F2 2.913(3) 5_565 ?
K1 F2 2.913(3) 3_567 ?
K1 F2 2.913(3) . ?
K1 F2 2.913(3) 4_657 ?
K1 F2 2.913(3) 6_655 ?
K1 F2 2.913(3) 2_665 ?
K1 F2 2.913(3) 8_667 ?
K1 F3 2.8969(6) . ?
K1 F3 2.8969(6) 3_557 ?
K1 F3 2.8969(6) 1_655 ?
K1 F3 2.8969(6) 3_567 ?
F1 Ba1 3.305(2) 3_456 ?
F1 Ba1 3.305(2) 3_466 ?
F2 Ba1 2.740(3) 3_566 ?
Cl1 Ba1 3.1780(3) 1_545 ?
Cl1 Ba1 3.1780(3) 3_456 ?
Cl1 Ba1 3.1780(3) 3_556 ?
F3 Ba2 2.8969(6) 1_545 ?
F3 K1 2.8969(6) 1_455 ?

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
Ba2 Hf1 Ba2 97.873(9) . 1_545 ?
Ba2 Hf1 Ba1 131.063(4) . . ?
Ba2 Hf1 Ba1 131.063(4) 1_545 . ?
Ba2 Hf1 K1 64.437(5) . 1_455 ?
K1 Hf1 Ba2 64.437(5) . . ?
K1 Hf1 Ba2 64.437(5) 1_455 1_545 ?
K1 Hf1 Ba2 64.437(5) . 1_545 ?
K1 Hf1 Ba1 131.063(4) 1_455 . ?
K1 Hf1 Ba1 131.063(4) . . ?
K1 Hf1 K1 97.873(9) . 1_455 ?
F1 Hf1 Ba2 120.81(6) . . ?
F1 Hf1 Ba2 120.81(6) 2_565 . ?
F1 Hf1 Ba2 120.81(6) . 1_545 ?
F1 Hf1 Ba2 120.81(6) 2_565 1_545 ?
F1 Hf1 Ba1 38.76(13) 2_565 . ?
F1 Hf1 Ba1 38.76(13) . . ?
F1 Hf1 K1 92.30(13) . 1_455 ?
F1 Hf1 K1 92.30(13) 2_565 . ?
F1 Hf1 K1 169.82(13) 2_565 1_455 ?
F1 Hf1 K1 169.82(13) . . ?
F1 Hf1 F1 77.5(3) . 2_565 ?
F1 Hf1 F2 127.06(9) 2_565 6 ?
F1 Hf1 F2 77.90(12) 2_565 5_565 ?
F1 Hf1 F2 127.06(9) 2_565 2_565 ?
F1 Hf1 F2 127.06(9) . . ?
F1 Hf1 F2 77.90(12) 2_565 . ?
F1 Hf1 F2 127.06(9) . 5_565 ?
F1 Hf1 F2 77.90(12) . 6 ?
F1 Hf1 F2 77.90(12) . 2_565 ?
F1 Hf1 F3 141.24(13) . . ?
F1 Hf1 F3 141.24(13) 2_565 . ?
F2 Hf1 Ba2 112.08(8) . 1_545 ?
F2 Hf1 Ba2 112.08(8) 2_565 . ?
F2 Hf1 Ba2 45.01(8) 6 . ?
F2 Hf1 Ba2 45.01(8) . . ?
F2 Hf1 Ba2 45.01(8) 2_565 1_545 ?
F2 Hf1 Ba2 112.08(8) 5_565 . ?
F2 Hf1 Ba2 45.01(8) 5_565 1_545 ?
F2 Hf1 Ba2 112.08(8) 6 1_545 ?
F2 Hf1 Ba1 104.60(7) 5_565 . ?
F2 Hf1 Ba1 104.60(7) . . ?
F2 Hf1 Ba1 104.60(7) 6 . ?
F2 Hf1 Ba1 104.60(7) 2_565 . ?
F2 Hf1 K1 108.88(7) 6 . ?
F2 Hf1 K1 49.11(8) 6 1_455 ?
F2 Hf1 K1 49.10(8) . . ?
F2 Hf1 K1 108.88(7) . 1_455 ?
F2 Hf1 K1 49.11(8) 2_565 1_455 ?
F2 Hf1 K1 49.11(8) 5_565 . ?
F2 Hf1 K1 108.88(7) 5_565 1_455 ?
F2 Hf1 K1 108.88(7) 2_565 . ?
F2 Hf1 F2 150.80(14) . 2_565 ?
F2 Hf1 F2 80.89(18) 2_565 5_565 ?
F2 Hf1 F2 91.80(18) . 5_565 ?
F2 Hf1 F2 80.89(18) . 6 ?
F2 Hf1 F2 150.80(14) 6 5_565 ?
F2 Hf1 F2 91.80(18) 2_565 6 ?
F2 Hf1 F3 75.40(7) 6 . ?
F2 Hf1 F3 75.40(7) . . ?
F2 Hf1 F3 75.40(7) 2_565 . ?
F2 Hf1 F3 75.40(7) 5_565 . ?
F3 Hf1 Ba2 48.937(4) . . ?
F3 Hf1 Ba2 48.937(4) . 1_545 ?
F3 Hf1 Ba1 180.0 . . ?
F3 Hf1 K1 48.937(4) . . ?
F3 Hf1 K1 48.937(4) . 1_455 ?
F2 Ba2 F2 57.42(11) . 6 ?
F2 Ba2 F2 120.93(7) 4_667 2_575 ?
F2 Ba2 F2 177.98(12) 8_667 2_575 ?
F2 Ba2 F2 120.93(7) 2_575 3_467 ?
F2 Ba2 F2 60.70(12) 4_667 7_467 ?
F2 Ba2 F2 120.93(7) 7_467 5_575 ?
F2 Ba2 F2 91.63(12) 6 3_467 ?
F2 Ba2 F2 91.63(12) 4_667 5_575 ?
F2 Ba2 F2 60.70(12) . 5_575 ?
F2 Ba2 F2 177.98(12) . 7_467 ?
F2 Ba2 F2 91.63(12) . 8_667 ?
F2 Ba2 F2 60.70(12) 8_667 3_467 ?
F2 Ba2 F2 120.93(7) 6 8_667 ?
F2 Ba2 F2 120.93(7) 6 7_467 ?
F2 Ba2 F2 57.42(11) 7_467 3_467 ?
F2 Ba2 F2 88.40(12) . 2_575 ?
F2 Ba2 F2 177.98(12) 6 4_667 ?
F2 Ba2 F2 57.42(11) 4_667 8_667 ?
F2 Ba2 F2 60.70(12) 6 2_575 ?
F2 Ba2 F2 88.40(12) 4_667 3_467 ?
F2 Ba2 F2 88.40(12) 8_667 7_467 ?
F2 Ba2 F2 120.93(7) . 4_667 ?
F2 Ba2 F2 177.98(12) 5_575 3_467 ?
F2 Ba2 F2 88.40(12) 6 5_575 ?
F2 Ba2 F2 120.93(7) . 3_467 ?
F2 Ba2 F2 120.93(7) 8_667 5_575 ?
F2 Ba2 F2 91.63(12) 7_467 2_575 ?
F2 Ba2 F2 57.42(11) 2_575 5_575 ?
F2 Ba2 F3 67.53(10) . 3_567 ?
F2 Ba2 F3 124.76(9) 8_667 1_565 ?
F2 Ba2 F3 53.49(9) 3_467 3_467 ?
F2 Ba2 F3 67.53(9) 4_667 1_565 ?
F2 Ba2 F3 124.76(9) 3_467 1_565 ?
F2 Ba2 F3 114.02(10) 5_575 . ?
F2 Ba2 F3 53.49(9) 7_467 3_467 ?
F2 Ba2 F3 124.76(9) . 3_467 ?
F2 Ba2 F3 67.53(10) 7_467 1_565 ?
F2 Ba2 F3 53.49(9) 5_575 1_565 ?
F2 Ba2 F3 53.49(9) 4_667 3_567 ?
F2 Ba2 F3 124.76(9) 7_467 . ?
F2 Ba2 F3 124.76(9) 5_575 3_467 ?
F2 Ba2 F3 124.76(9) 4_667 . ?
F2 Ba2 F3 67.53(10) 2_575 3_467 ?
F2 Ba2 F3 114.02(10) 6 1_565 ?
F2 Ba2 F3 67.53(10) 6 3_467 ?
F2 Ba2 F3 114.02(10) 7_467 3_567 ?
F2 Ba2 F3 53.49(9) 2_575 1_565 ?
F2 Ba2 F3 114.02(10) 4_667 3_467 ?
F2 Ba2 F3 114.02(10) 8_667 3_467 ?
F2 Ba2 F3 124.76(9) 2_575 3_567 ?
F2 Ba2 F3 53.49(9) . . ?
F2 Ba2 F3 53.49(9) 6 . ?
F2 Ba2 F3 114.02(10) 3_467 3_567 ?
F2 Ba2 F3 114.02(10) 2_575 . ?
F2 Ba2 F3 53.49(9) 8_667 3_567 ?
F2 Ba2 F3 67.53(10) 3_467 . ?
F2 Ba2 F3 124.76(9) 6 3_567 ?
F2 Ba2 F3 67.53(9) 8_667 . ?
F2 Ba2 F3 114.02(10) . 1_565 ?
F2 Ba2 F3 67.53(10) 5_575 3_567 ?
F3 Ba2 F3 90.98(2) 3_567 1_565 ?
F3 Ba2 F3 164.94(17) 1_565 . ?
F3 Ba2 F3 90.98(2) 3_467 . ?
F3 Ba2 F3 90.98(2) 3_467 1_565 ?
F3 Ba2 F3 90.98(2) 3_567 . ?
F3 Ba2 F3 164.94(17) 3_567 3_467 ?
F1 Ba1 F1 60.76(13) . 4_566 ?
F1 Ba1 F1 108.70(10) . 4_666 ?
F1 Ba1 F1 120.67(14) 4_666 4_566 ?
F1 Ba1 F1 108.70(10) . 3_556 ?
F1 Ba1 F1 120.67(14) 3_456 3_556 ?
F1 Ba1 F1 58.12(14) 3_456 4_566 ?
F1 Ba1 F1 108.70(10) 2_565 4_566 ?
F1 Ba1 F1 55.49(18) 2_565 . ?
F1 Ba1 F1 169.11(15) 3_556 4_566 ?
F1 Ba1 F1 58.12(14) 4_666 3_556 ?
F1 Ba1 F1 60.76(13) . 3_456 ?
F1 Ba1 F1 108.70(10) 2_565 3_456 ?
F1 Ba1 F1 60.76(13) 2_565 3_556 ?
F1 Ba1 F1 169.11(15) 4_666 3_456 ?
F1 Ba1 F1 60.76(13) 2_565 4_666 ?
F1 Ba1 F2 144.40(6) 2_565 3_466 ?
F1 Ba1 F2 109.73(9) . 7_456 ?
F1 Ba1 F2 144.40(6) . 4_656 ?
F1 Ba1 F2 109.73(9) . 3_466 ?
F1 Ba1 F2 109.73(9) 2_565 4_656 ?
F1 Ba1 F2 144.40(6) . 8_666 ?
F1 Ba1 F2 109.73(9) 2_565 8_666 ?
F1 Ba1 F2 144.40(6) 2_565 7_456 ?
F1 Ba1 Cl1 67.73(2) . . ?
F1 Ba1 Cl1 67.73(2) . 1_565 ?
F1 Ba1 Cl1 67.73(2) 2_565 . ?
F1 Ba1 Cl1 67.73(2) 2_565 1_565 ?
F2 Ba1 F1 141.15(9) 8_666 3_456 ?
F2 Ba1 F1 103.42(9) 4_656 3_456 ?
F2 Ba1 F1 141.15(9) 3_466 3_556 ?
F2 Ba1 F1 141.15(9) 7_456 4_666 ?
F2 Ba1 F1 49.05(9) 8_666 4_666 ?
F2 Ba1 F1 49.05(9) 7_456 3_456 ?
F2 Ba1 F1 83.75(10) 7_456 4_566 ?
F2 Ba1 F1 49.05(9) 3_466 4_566 ?
F2 Ba1 F1 103.42(9) 8_666 4_566 ?
F2 Ba1 F1 83.75(10) 8_666 3_556 ?
F2 Ba1 F1 83.75(10) 3_466 3_456 ?
F2 Ba1 F1 141.15(9) 4_656 4_566 ?
F2 Ba1 F1 83.75(10) 4_656 4_666 ?
F2 Ba1 F1 49.05(9) 4_656 3_556 ?
F2 Ba1 F1 103.42(9) 7_456 3_556 ?
F2 Ba1 F1 103.42(9) 3_466 4_666 ?
F2 Ba1 F2 98.91(10) 7_456 8_666 ?
F2 Ba1 F2 68.48(13) 7_456 3_466 ?
F2 Ba1 F2 61.43(12) 3_466 8_666 ?
F2 Ba1 F2 98.91(10) 4_656 3_466 ?
F2 Ba1 F2 61.43(12) 7_456 4_656 ?
F2 Ba1 F2 68.48(13) 4_656 8_666 ?
F2 Ba1 Cl1 76.69(6) 4_656 . ?
F2 Ba1 Cl1 76.69(6) 7_456 . ?
F2 Ba1 Cl1 141.89(7) 7_456 1_565 ?
F2 Ba1 Cl1 141.89(7) 3_466 . ?
F2 Ba1 Cl1 76.69(6) 8_666 1_565 ?
F2 Ba1 Cl1 141.89(7) 8_666 . ?
F2 Ba1 Cl1 141.89(7) 4_656 1_565 ?
F2 Ba1 Cl1 76.69(6) 3_466 1_565 ?
Cl1 Ba1 F1 113.47(7) 1_565 3_456 ?
Cl1 Ba1 F1 61.34(7) 1_565 4_566 ?
Cl1 Ba1 F1 113.47(7) . 4_566 ?
Cl1 Ba1 F1 113.47(7) . 4_666 ?
Cl1 Ba1 F1 61.34(7) 1_565 4_666 ?
Cl1 Ba1 F1 61.34(7) . 3_456 ?
Cl1 Ba1 F1 61.34(7) . 3_556 ?
Cl1 Ba1 F1 113.47(7) 1_565 3_556 ?
Cl1 Ba1 Cl1 129.295(18) 1_565 . ?
F2 K1 F2 117.67(6) 7_557 6_655 ?
F2 K1 F2 63.91(11) 3_567 7_557 ?
F2 K1 F2 94.08(11) 5_565 6_655 ?
F2 K1 F2 117.67(6) 5_565 8_667 ?
F2 K1 F2 178.08(11) 8_667 2_665 ?
F2 K1 F2 178.08(11) 5_565 3_567 ?
F2 K1 F2 117.67(6) 5_565 7_557 ?
F2 K1 F2 63.91(11) 5_565 2_665 ?
F2 K1 F2 63.91(11) 8_667 4_657 ?
F2 K1 F2 117.67(6) 8_667 6_655 ?
F2 K1 F2 178.08(11) 6_655 4_657 ?
F2 K1 F2 85.95(11) 5_565 4_657 ?
F2 K1 F2 85.95(11) 3_567 6_655 ?
F2 K1 F2 60.73(11) 2_665 6_655 ?
F2 K1 F2 85.95(11) . 8_667 ?
F2 K1 F2 117.67(6) 2_665 4_657 ?
F2 K1 F2 94.08(11) . 2_665 ?
F2 K1 F2 94.08(11) 8_667 7_557 ?
F2 K1 F2 117.67(6) 3_567 2_665 ?
F2 K1 F2 178.08(11) . 7_557 ?
F2 K1 F2 85.95(11) 7_557 2_665 ?
F2 K1 F2 117.67(6) . 4_657 ?
F2 K1 F2 63.91(11) . 6_655 ?
F2 K1 F2 94.08(11) 3_567 4_657 ?
F2 K1 F2 60.73(11) . 5_565 ?
F2 K1 F2 60.73(11) 7_557 4_657 ?
F2 K1 F2 117.67(6) . 3_567 ?
F2 K1 F2 60.73(11) 3_567 8_667 ?
F3 K1 F2 115.81(9) 3_557 3_567 ?
F3 K1 F2 115.81(9) 3_557 8_667 ?
F3 K1 F2 115.81(9) 1_655 . ?
F3 K1 F2 115.81(9) 1_655 5_565 ?
F3 K1 F2 126.19(8) . 3_567 ?
F3 K1 F2 115.81(9) . 6_655 ?
F3 K1 F2 115.81(9) 3_567 7_557 ?
F3 K1 F2 52.12(9) 3_567 8_667 ?
F3 K1 F2 65.68(9) 3_567 6_655 ?
F3 K1 F2 126.19(8) 3_557 6_655 ?
F3 K1 F2 52.12(9) 3_557 7_557 ?
F3 K1 F2 126.19(8) . 7_557 ?
F3 K1 F2 126.19(8) 1_655 8_667 ?
F3 K1 F2 52.12(9) 1_655 2_665 ?
F3 K1 F2 65.68(9) . 4_657 ?
F3 K1 F2 65.68(9) 3_557 5_565 ?
F3 K1 F2 115.81(9) . 2_665 ?
F3 K1 F2 115.81(9) 3_567 4_657 ?
F3 K1 F2 52.12(9) . 5_565 ?
F3 K1 F2 126.19(8) 1_655 4_657 ?
F3 K1 F2 52.12(9) 3_567 3_567 ?
F3 K1 F2 65.68(9) 3_557 2_665 ?
F3 K1 F2 52.12(9) . . ?
F3 K1 F2 52.12(9) 1_655 6_655 ?
F3 K1 F2 65.68(9) 3_567 . ?
F3 K1 F2 126.19(8) 3_557 . ?
F3 K1 F2 65.68(9) 1_655 3_567 ?
F3 K1 F2 65.68(9) . 8_667 ?
F3 K1 F2 126.19(8) 3_567 2_665 ?
F3 K1 F2 52.12(9) 3_557 4_657 ?
F3 K1 F2 126.19(8) 3_567 5_565 ?
F3 K1 F2 65.68(9) 1_655 7_557 ?
F3 K1 F3 90.98(2) 3_557 1_655 ?
F3 K1 F3 90.98(2) 3_567 1_655 ?
F3 K1 F3 164.94(17) 3_567 3_557 ?
F3 K1 F3 90.98(2) 3_567 . ?
F3 K1 F3 164.94(17) 1_655 . ?
F3 K1 F3 90.98(2) 3_557 . ?
Hf1 F1 Ba1 103.30(9) . 3_456 ?
Hf1 F1 Ba1 113.50(19) . . ?
Hf1 F1 Ba1 103.30(9) . 3_466 ?
Ba1 F1 Ba1 108.06(8) . 3_456 ?
Ba1 F1 Ba1 120.67(14) 3_456 3_466 ?
Ba1 F1 Ba1 108.06(8) . 3_466 ?
Hf1 F2 Ba2 103.41(11) . . ?
Hf1 F2 Ba1 124.61(10) . 3_566 ?
Hf1 F2 K1 98.75(11) . . ?
Ba2 F2 K1 91.21(7) . . ?
Ba1 F2 Ba2 118.57(11) 3_566 . ?
Ba1 F2 K1 113.79(10) 3_566 . ?
Ba1 Cl1 Ba1 100.565(7) . 3_556 ?
Ba1 Cl1 Ba1 129.294(17) . 1_545 ?
Ba1 Cl1 Ba1 129.294(18) 3_556 3_456 ?
Ba1 Cl1 Ba1 100.565(7) . 3_456 ?
Ba1 Cl1 Ba1 100.565(7) 3_556 1_545 ?
Ba1 Cl1 Ba1 100.565(7) 1_545 3_456 ?
Hf1 F3 Ba2 97.53(9) . 1_545 ?
Hf1 F3 Ba2 97.53(9) . . ?
Hf1 F3 K1 97.53(9) . 1_455 ?
Hf1 F3 K1 97.53(9) . . ?
Ba2 F3 Ba2 164.94(17) . 1_545 ?
Ba2 F3 K1 89.02(2) . 1_455 ?
K1 F3 Ba2 89.02(2) . 1_545 ?
K1 F3 Ba2 89.02(2) . . ?
K1 F3 Ba2 89.02(2) 1_455 1_545 ?
K1 F3 K1 164.94(17) . 1_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(3)
2 0.03(3)

