# 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 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2305228'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba2 F31 K3 Zr6'
_chemical_formula_sum            'Ba2 F31 K3 Zr6'
_chemical_formula_weight         1528.30
_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'
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      hexagonal
_space_group_IT_number           185
_space_group_name_H-M_alt        'P 63 c m'
_space_group_name_Hall           'P 6c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   9.4435(3)
_cell_length_b                   9.4435(3)
_cell_length_c                   15.3288(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1183.87(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8881
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.536
_cell_measurement_theta_min      2.489
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    6.566
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1458 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6788.
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    4.287
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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         0.913
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                1010
_reflns_number_total             1012
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       0.0091(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1012
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0163
_refine_ls_restrained_S_all      1.165
_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)+(0.0209P)²+0.7056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0377
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(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
Ba1 Ba 0.333333 0.666667 0.74447(4) 0.01019(15) Uani 1 3 d S T P . .
Zr1 Zr 0.23093(6) 0.23093(6) 0.36591(4) 0.00617(16) Uani 1 2 d S T P . .
Zr2 Zr 0.25563(6) 0.25563(6) 0.64260(4) 0.00542(16) Uani 1 2 d S T P . .
K1 K 0.42878(14) 0.000000 0.50588(12) 0.0177(3) Uani 1 2 d S T P . .
F1 F 0.3112(3) 0.1573(4) 0.2556(2) 0.0111(6) Uani 1 1 d . . . . .
F2 F 0.000000 0.000000 0.3092(5) 0.0136(14) Uani 1 6 d S T P . .
F3 F 0.3093(4) 0.4671(4) 0.38596(19) 0.0221(8) Uani 1 1 d . . . . .
F4 F 0.1975(4) 0.000000 0.4084(3) 0.0147(8) Uani 1 2 d S T P . .
F5 F 0.2388(4) 0.2388(4) 0.5024(3) 0.0143(8) Uani 1 2 d S T P . .
F6 F 0.1565(5) 0.000000 0.6205(2) 0.0132(8) Uani 1 2 d S T P . .
F7 F 0.2557(4) 0.4574(4) 0.60126(19) 0.0164(7) Uani 1 1 d . . . . .
F8 F 0.4531(5) 0.4531(5) 0.7064(3) 0.0173(9) 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
Ba1 F1 2.912(3) 6 ?
Ba1 F1 2.912(3) 5_565 ?
Ba1 F1 2.912(3) 4_665 ?
Ba1 F3 2.807(3) 8 ?
Ba1 F3 2.807(3) 9_565 ?
Ba1 F3 2.807(3) 7_665 ?
Ba1 F7 2.795(3) 2_665 ?
Ba1 F7 2.795(3) . ?
Ba1 F7 2.795(3) 3_565 ?
Ba1 F8 2.8228(11) . ?
Ba1 F8 2.8228(12) 3_565 ?
Ba1 F8 2.8228(12) 2_665 ?
Zr1 K1 3.8640(16) 3_665 ?
Zr1 K1 4.1140(14) 2 ?
Zr1 K1 4.1140(14) . ?
Zr1 F1 2.108(3) . ?
Zr1 F1 2.108(3) 10 ?
Zr1 F2 2.348(3) . ?
Zr1 F3 1.991(3) . ?
Zr1 F3 1.991(3) 10 ?
Zr1 F4 2.143(2) . ?
Zr1 F4 2.143(2) 2 ?
Zr1 F5 2.094(5) . ?
Zr2 K1 4.1037(14) 2 ?
Zr2 K1 3.6433(17) 3_665 ?
Zr2 F1 2.169(3) 9 ?
Zr2 F1 2.169(3) 6 ?
Zr2 F5 2.155(5) . ?
Zr2 F6 2.1352(10) . ?
Zr2 F6 2.1352(10) 2 ?
Zr2 F7 2.008(3) 10 ?
Zr2 F7 2.008(3) . ?
Zr2 F8 2.106(4) . ?
K1 F3 2.834(4) 2_655 ?
K1 F3 3.314(4) 3 ?
K1 F3 3.314(4) 10 ?
K1 F3 2.834(4) 12_655 ?
K1 F4 2.647(5) . ?
K1 F5 3.140(4) 2_655 ?
K1 F6 3.114(5) . ?
K1 F7 2.995(3) 2_655 ?
K1 F7 2.718(3) 3 ?
K1 F7 2.718(3) 10 ?
K1 F7 2.995(3) 12_655 ?
K1 F8 3.270(5) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ba1 F1 119.660(14) 6 4_665 ?
F1 Ba1 F1 119.660(15) 5_565 4_665 ?
F1 Ba1 F1 119.660(15) 5_565 6 ?
F3 Ba1 F1 91.62(10) 7_665 6 ?
F3 Ba1 F1 91.62(10) 9_565 4_665 ?
F3 Ba1 F1 91.62(10) 8 5_565 ?
F3 Ba1 F1 51.15(9) 7_665 4_665 ?
F3 Ba1 F1 51.15(9) 8 6 ?
F3 Ba1 F1 117.59(10) 9_565 6 ?
F3 Ba1 F1 117.59(10) 8 4_665 ?
F3 Ba1 F1 117.59(10) 7_665 5_565 ?
F3 Ba1 F1 51.15(9) 9_565 5_565 ?
F3 Ba1 F3 66.71(10) 9_565 7_665 ?
F3 Ba1 F3 66.71(10) 8 7_665 ?
F3 Ba1 F3 66.71(10) 9_565 8 ?
F3 Ba1 F8 89.60(12) 7_665 2_665 ?
F3 Ba1 F8 89.60(12) 8 . ?
F3 Ba1 F8 139.57(11) 7_665 3_565 ?
F3 Ba1 F8 74.03(12) 8 3_565 ?
F3 Ba1 F8 139.57(11) 8 2_665 ?
F3 Ba1 F8 74.03(12) 9_565 2_665 ?
F3 Ba1 F8 139.57(11) 9_565 . ?
F3 Ba1 F8 89.60(12) 9_565 3_565 ?
F3 Ba1 F8 74.03(12) 7_665 . ?
F7 Ba1 F1 115.67(9) . 5_565 ?
F7 Ba1 F1 115.67(10) 3_565 4_665 ?
F7 Ba1 F1 55.63(9) 3_565 5_565 ?
F7 Ba1 F1 115.67(9) 2_665 6 ?
F7 Ba1 F1 105.63(9) 3_565 6 ?
F7 Ba1 F1 105.63(9) . 4_665 ?
F7 Ba1 F1 55.63(9) . 6 ?
F7 Ba1 F1 55.63(9) 2_665 4_665 ?
F7 Ba1 F1 105.63(9) 2_665 5_565 ?
F7 Ba1 F3 126.31(10) 2_665 9_565 ?
F7 Ba1 F3 126.31(10) . 7_665 ?
F7 Ba1 F3 105.91(8) 3_565 9_565 ?
F7 Ba1 F3 126.31(10) 3_565 8 ?
F7 Ba1 F3 162.60(10) . 9_565 ?
F7 Ba1 F3 162.60(10) 2_665 8 ?
F7 Ba1 F3 162.60(10) 3_565 7_665 ?
F7 Ba1 F3 105.91(8) . 8 ?
F7 Ba1 F3 105.91(8) 2_665 7_665 ?
F7 Ba1 F7 64.83(10) . 2_665 ?
F7 Ba1 F7 64.83(10) 3_565 2_665 ?
F7 Ba1 F7 64.83(10) 3_565 . ?
F7 Ba1 F8 73.07(12) . 3_565 ?
F7 Ba1 F8 52.39(10) . . ?
F7 Ba1 F8 114.50(11) . 2_665 ?
F7 Ba1 F8 52.39(10) 2_665 2_665 ?
F7 Ba1 F8 52.39(11) 3_565 3_565 ?
F7 Ba1 F8 114.50(11) 2_665 3_565 ?
F7 Ba1 F8 114.50(11) 3_565 . ?
F7 Ba1 F8 73.07(12) 2_665 . ?
F7 Ba1 F8 73.07(12) 3_565 2_665 ?
F8 Ba1 F1 70.16(11) 2_665 5_565 ?
F8 Ba1 F1 70.16(11) 3_565 6 ?
F8 Ba1 F1 53.04(11) 3_565 5_565 ?
F8 Ba1 F1 53.04(11) 2_665 4_665 ?
F8 Ba1 F1 53.04(11) . 6 ?
F8 Ba1 F1 70.16(11) . 4_665 ?
F8 Ba1 F1 167.71(11) 3_565 4_665 ?
F8 Ba1 F1 167.71(11) 2_665 6 ?
F8 Ba1 F1 167.71(11) . 5_565 ?
F8 Ba1 F8 115.85(6) 3_565 2_665 ?
F8 Ba1 F8 115.84(6) 2_665 . ?
F8 Ba1 F8 115.85(6) 3_565 . ?
K1 Zr1 Ba1 74.98(2) 3_665 7_664 ?
K1 Zr1 Ba1 144.490(19) . 7_664 ?
K1 Zr1 Ba1 72.45(2) 2 7_664 ?
K1 Zr1 K1 116.94(5) . 2 ?
K1 Zr1 K1 75.05(2) 3_665 2 ?
K1 Zr1 K1 75.05(2) 3_665 . ?
F1 Zr1 Ba1 40.69(7) 10 7_664 ?
F1 Zr1 Ba1 91.32(9) . 7_664 ?
F1 Zr1 K1 158.09(9) . 2 ?
F1 Zr1 K1 115.66(8) . 3_665 ?
F1 Zr1 K1 158.08(9) 10 . ?
F1 Zr1 K1 84.84(9) 10 2 ?
F1 Zr1 K1 84.84(9) . . ?
F1 Zr1 K1 115.66(8) 10 3_665 ?
F1 Zr1 F1 73.30(18) . 10 ?
F1 Zr1 F2 73.55(15) . . ?
F1 Zr1 F2 73.55(15) 10 . ?
F1 Zr1 F4 134.62(13) . 2 ?
F1 Zr1 F4 78.61(14) . . ?
F1 Zr1 F4 78.61(14) 10 2 ?
F1 Zr1 F4 134.62(13) 10 . ?
F2 Zr1 Ba1 113.65(12) . 7_664 ?
F2 Zr1 K1 99.08(9) . 2 ?
F2 Zr1 K1 99.08(9) . . ?
F2 Zr1 K1 168.01(17) . 3_665 ?
F3 Zr1 Ba1 35.90(9) . 7_664 ?
F3 Zr1 Ba1 92.19(11) 10 7_664 ?
F3 Zr1 K1 45.09(10) 10 3_665 ?
F3 Zr1 K1 120.01(10) 10 2 ?
F3 Zr1 K1 45.09(10) . 3_665 ?
F3 Zr1 K1 120.01(10) . . ?
F3 Zr1 K1 52.80(10) 10 . ?
F3 Zr1 K1 52.80(10) . 2 ?
F3 Zr1 F1 74.09(12) . 10 ?
F3 Zr1 F1 119.97(13) 10 10 ?
F3 Zr1 F1 74.09(12) 10 . ?
F3 Zr1 F1 119.97(13) . . ?
F3 Zr1 F2 138.58(10) 10 . ?
F3 Zr1 F2 138.58(10) . . ?
F3 Zr1 F3 80.8(2) 10 . ?
F3 Zr1 F4 151.17(14) 10 2 ?
F3 Zr1 F4 84.20(16) 10 . ?
F3 Zr1 F4 84.20(16) . 2 ?
F3 Zr1 F4 151.18(14) . . ?
F3 Zr1 F5 79.59(12) . . ?
F3 Zr1 F5 79.59(12) 10 . ?
F4 Zr1 Ba1 169.88(12) . 7_664 ?
F4 Zr1 Ba1 89.87(11) 2 7_664 ?
F4 Zr1 K1 34.60(10) 2 2 ?
F4 Zr1 K1 108.41(11) 2 3_665 ?
F4 Zr1 K1 34.60(10) . . ?
F4 Zr1 K1 108.41(11) . 3_665 ?
F4 Zr1 K1 117.52(12) 2 . ?
F4 Zr1 K1 117.52(12) . 2 ?
F4 Zr1 F2 64.62(14) . . ?
F4 Zr1 F2 64.62(14) 2 . ?
F4 Zr1 F4 97.9(2) 2 . ?
F5 Zr1 Ba1 115.15(7) . 7_664 ?
F5 Zr1 K1 58.68(2) . . ?
F5 Zr1 K1 58.68(2) . 2 ?
F5 Zr1 K1 54.24(11) . 3_665 ?
F5 Zr1 F1 143.24(9) . . ?
F5 Zr1 F1 143.24(9) . 10 ?
F5 Zr1 F2 113.8(2) . . ?
F5 Zr1 F4 73.56(14) . 2 ?
F5 Zr1 F4 73.56(14) . . ?
Ba1 Zr2 Ba1 88.747(14) . 10 ?
Ba1 Zr2 K1 149.13(2) 10 2 ?
Ba1 Zr2 K1 70.32(2) . 2 ?
K1 Zr2 Ba1 75.30(2) 3_665 . ?
K1 Zr2 Ba1 75.30(2) 3_665 10 ?
K1 Zr2 K1 77.52(3) 3_665 2 ?
F1 Zr2 Ba1 98.89(9) 9 . ?
F1 Zr2 Ba1 47.53(7) 6 . ?
F1 Zr2 Ba1 47.53(7) 9 10 ?
F1 Zr2 Ba1 98.89(9) 6 10 ?
F1 Zr2 K1 122.80(7) 9 3_665 ?
F1 Zr2 K1 122.80(7) 6 3_665 ?
F1 Zr2 K1 83.76(9) 6 2 ?
F1 Zr2 K1 154.86(8) 9 2 ?
F1 Zr2 F1 72.78(16) 9 6 ?
F5 Zr2 Ba1 116.31(7) . . ?
F5 Zr2 Ba1 116.31(7) . 10 ?
F5 Zr2 K1 58.92(3) . 2 ?
F5 Zr2 K1 59.13(11) . 3_665 ?
F5 Zr2 F1 142.10(9) . 6 ?
F5 Zr2 F1 142.10(9) . 9 ?
F6 Zr2 Ba1 96.25(11) . 10 ?
F6 Zr2 Ba1 161.31(11) . . ?
F6 Zr2 Ba1 96.25(12) 2 . ?
F6 Zr2 Ba1 161.31(11) 2 10 ?
F6 Zr2 K1 110.89(11) . 2 ?
F6 Zr2 K1 48.10(11) 2 2 ?
F6 Zr2 K1 123.39(11) 2 3_665 ?
F6 Zr2 K1 123.39(11) . 3_665 ?
F6 Zr2 F1 113.80(13) . 6 ?
F6 Zr2 F1 72.08(14) . 9 ?
F6 Zr2 F1 113.80(13) 2 9 ?
F6 Zr2 F1 72.08(14) 2 6 ?
F6 Zr2 F5 77.50(13) 2 . ?
F6 Zr2 F5 77.50(13) . . ?
F6 Zr2 F6 73.7(2) . 2 ?
F7 Zr2 Ba1 114.83(10) . 10 ?
F7 Zr2 Ba1 43.18(9) 10 10 ?
F7 Zr2 Ba1 114.83(10) 10 . ?
F7 Zr2 Ba1 43.18(9) . . ?
F7 Zr2 K1 55.26(9) 10 3_665 ?
F7 Zr2 K1 35.10(10) . 2 ?
F7 Zr2 K1 55.26(9) . 3_665 ?
F7 Zr2 K1 125.87(9) 10 2 ?
F7 Zr2 F1 141.94(12) 10 6 ?
F7 Zr2 F1 141.94(12) . 9 ?
F7 Zr2 F1 79.19(12) . 6 ?
F7 Zr2 F1 79.19(12) 10 9 ?
F7 Zr2 F5 73.76(10) 10 . ?
F7 Zr2 F5 73.76(10) . . ?
F7 Zr2 F6 80.20(15) 10 . ?
F7 Zr2 F6 144.56(14) 10 2 ?
F7 Zr2 F6 144.56(14) . . ?
F7 Zr2 F6 80.20(15) . 2 ?
F7 Zr2 F7 110.49(19) 10 . ?
F7 Zr2 F8 74.11(12) . . ?
F7 Zr2 F8 74.11(12) 10 . ?
F8 Zr2 Ba1 44.738(16) . 10 ?
F8 Zr2 Ba1 44.738(16) . . ?
F8 Zr2 K1 108.74(6) . 2 ?
F8 Zr2 K1 62.80(13) . 3_665 ?
F8 Zr2 F1 73.63(13) . 6 ?
F8 Zr2 F1 73.63(13) . 9 ?
F8 Zr2 F5 121.92(18) . . ?
F8 Zr2 F6 140.22(12) . . ?
F8 Zr2 F6 140.22(12) . 2 ?
F3 K1 F3 59.67(11) 12_655 10 ?
F3 K1 F3 100.95(9) 2_655 10 ?
F3 K1 F3 99.49(11) 3 10 ?
F3 K1 F3 100.95(9) 12_655 3 ?
F3 K1 F3 54.17(13) 12_655 2_655 ?
F3 K1 F3 59.67(11) 2_655 3 ?
F3 K1 F5 51.62(9) 2_655 2_655 ?
F3 K1 F5 51.62(9) 12_655 2_655 ?
F3 K1 F6 150.40(7) 12_655 . ?
F3 K1 F6 150.40(7) 2_655 . ?
F3 K1 F7 98.89(9) 2_655 12_655 ?
F3 K1 F7 69.69(9) 12_655 12_655 ?
F3 K1 F7 69.69(9) 2_655 2_655 ?
F3 K1 F7 98.89(9) 12_655 2_655 ?
F3 K1 F8 113.68(10) 12_655 2_655 ?
F3 K1 F8 113.68(10) 2_655 2_655 ?
F4 K1 F3 97.88(11) . 2_655 ?
F4 K1 F3 54.07(6) . 3 ?
F4 K1 F3 54.07(6) . 10 ?
F4 K1 F3 97.88(11) . 12_655 ?
F4 K1 F5 144.64(14) . 2_655 ?
F4 K1 F6 68.72(12) . . ?
F4 K1 F7 146.55(6) . 2_655 ?
F4 K1 F7 146.55(6) . 12_655 ?
F4 K1 F7 91.10(10) . 3 ?
F4 K1 F7 91.10(10) . 10 ?
F4 K1 F8 144.33(13) . 2_655 ?
F5 K1 F3 108.79(8) 2_655 10 ?
F5 K1 F3 108.79(8) 2_655 3 ?
F5 K1 F8 71.03(12) 2_655 2_655 ?
F6 K1 F3 92.24(7) . 3 ?
F6 K1 F3 92.24(7) . 10 ?
F6 K1 F5 146.63(12) . 2_655 ?
F6 K1 F8 75.61(10) . 2_655 ?
F7 K1 F3 155.42(11) 10 2_655 ?
F7 K1 F3 155.42(11) 3 12_655 ?
F7 K1 F3 66.22(8) 10 10 ?
F7 K1 F3 140.46(10) 10 3 ?
F7 K1 F3 140.46(10) 3 10 ?
F7 K1 F3 156.29(10) 12_655 3 ?
F7 K1 F3 66.22(8) 3 3 ?
F7 K1 F3 94.29(7) 2_655 3 ?
F7 K1 F3 156.29(10) 2_655 10 ?
F7 K1 F3 102.05(9) 3 2_655 ?
F7 K1 F3 94.29(7) 12_655 10 ?
F7 K1 F3 102.05(9) 10 12_655 ?
F7 K1 F5 110.72(9) 10 2_655 ?
F7 K1 F5 48.05(9) 2_655 2_655 ?
F7 K1 F5 110.72(9) 3 2_655 ?
F7 K1 F5 48.05(9) 12_655 2_655 ?
F7 K1 F6 53.99(8) 3 . ?
F7 K1 F6 53.99(8) 10 . ?
F7 K1 F6 106.47(10) 12_655 . ?
F7 K1 F6 106.47(10) 2_655 . ?
F7 K1 F7 113.24(11) 10 2_655 ?
F7 K1 F7 66.85(12) 12_655 2_655 ?
F7 K1 F7 113.24(11) 3 12_655 ?
F7 K1 F7 63.06(14) 3 2_655 ?
F7 K1 F7 63.06(14) 10 12_655 ?
F7 K1 F7 100.59(14) 10 3 ?
F7 K1 F8 46.38(8) 12_655 2_655 ?
F7 K1 F8 67.17(8) 3 2_655 ?
F7 K1 F8 46.38(8) 2_655 2_655 ?
F7 K1 F8 67.17(8) 10 2_655 ?
F8 K1 F3 129.38(6) 2_655 3 ?
F8 K1 F3 129.38(6) 2_655 10 ?
Zr1 F1 Ba1 111.15(12) . 4_664 ?
Zr1 F1 Zr2 149.64(13) . 5_554 ?
Zr2 F1 Ba1 99.15(10) 5_554 4_664 ?
Zr1 F2 Zr1 107.11(18) 2 . ?
Zr1 F2 Zr1 107.11(18) 3 . ?
Zr1 F2 Zr1 107.11(18) 3 2 ?
Ba1 F3 K1 105.83(11) 7_664 2 ?
Ba1 F3 K1 120.30(12) 7_664 3_665 ?
Zr1 F3 Ba1 119.52(13) . 7_664 ?
Zr1 F3 K1 98.61(12) . 2 ?
Zr1 F3 K1 105.06(13) . 3_665 ?
K1 F3 K1 104.28(10) 3_665 2 ?
Zr1 F4 Zr1 123.6(2) 3 . ?
Zr1 F4 K1 118.03(10) 3 . ?
Zr1 F4 K1 118.03(10) . . ?
Zr1 F5 Zr2 177.8(2) . . ?
Zr1 F5 K1 93.00(14) . 3_665 ?
Zr2 F5 K1 84.79(13) . 3_665 ?
Zr2 F6 Zr2 156.5(2) . 3 ?
Zr2 F6 K1 101.21(12) . . ?
Zr2 F6 K1 101.21(12) 3 . ?
Ba1 F7 K1 105.52(11) . 3_665 ?
Zr2 F7 Ba1 107.37(12) . . ?
Zr2 F7 K1 91.31(12) . 3_665 ?
Zr2 F7 K1 119.77(15) . 2 ?
K1 F7 Ba1 113.49(12) 2 . ?
K1 F7 K1 116.62(11) 2 3_665 ?
Ba1 F8 Ba1 149.92(17) . 10 ?
Ba1 F8 K1 98.09(10) 10 3_665 ?
Ba1 F8 K1 98.09(10) . 3_665 ?
Zr2 F8 Ba1 103.59(9) . 10 ?
Zr2 F8 Ba1 103.59(9) . . ?
Zr2 F8 K1 82.26(14) . 3_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(2)
2 0.07(2)

