# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_AlF3
_database_code_depnum_ccdc_archive 'CCDC 2423523'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al F3'
_chemical_formula_sum            'Al F3'
_chemical_formula_weight         83.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'

_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           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-y, -x, -z'
'x-y, -y, -z'
'x, x-y, -z'
'y, x, -z'
'-x+y, y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'y, x, z'
'-x+y, y, z'
'-x, -x+y, z'
'-y, -x, z'
'x-y, -y, z'
'x, x-y, z'

_cell_length_a                   6.9195(5)
_cell_length_b                   6.9195(5)
_cell_length_c                   3.5596(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     147.60(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    301.15
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      5.90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.8390.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             120
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1240
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_min         5.895
_diffrn_ambient_temperature      301.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                89
_reflns_number_total             89
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.424
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         89
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.349
_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)+0.1896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0533
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Al1 Al 0.500000 0.000000 0.000000 0.0065(4) Uani 1 8 d S T P . .
F1 F 0.4225(3) 0.21123(15) 0.000000 0.0202(5) Uani 1 4 d S T P . .
F2 F 0.500000 0.000000 0.500000 0.0313(8) Uani 1 8 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
Al1 F1 1.7912(5) 15 ?
Al1 F1 1.7912(5) 13_655 ?
Al1 F1 1.7912(5) 3_655 ?
Al1 F1 1.7912(5) . ?
Al1 F2 1.77980(15) 1_554 ?
Al1 F2 1.77980(15) . ?

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 Al1 F1 180.0 13_655 . ?
F1 Al1 F1 90.07(11) 13_655 15 ?
F1 Al1 F1 90.07(11) . 3_655 ?
F1 Al1 F1 180.00(7) 3_655 15 ?
F1 Al1 F1 89.93(11) . 15 ?
F1 Al1 F1 89.93(11) 13_655 3_655 ?
F2 Al1 F1 90.0 . 15 ?
F2 Al1 F1 90.0 1_554 13_655 ?
F2 Al1 F1 90.0 1_554 . ?
F2 Al1 F1 90.0 . 13_655 ?
F2 Al1 F1 90.0 1_554 15 ?
F2 Al1 F1 90.0 . 3_655 ?
F2 Al1 F1 90.0 1_554 3_655 ?
F2 Al1 F1 90.0 . . ?
F2 Al1 F2 180.0 1_554 . ?
Al1 F1 Al1 149.93(11) . 2 ?
Al1 F2 Al1 180.0 1_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 Al1 F1 Al1 0.0 3_655 . . 2 ?
F1 Al1 F1 Al1 180.0 15 . . 2 ?
F2 Al1 F1 Al1 -90.000(0) 1_554 . . 2 ?
F2 Al1 F1 Al1 90.000(0) . . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Li2KAl2F9
_database_code_depnum_ccdc_archive 'CCDC 2423524'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al2 F9 K Li2'
_chemical_formula_sum            'Al2 F9 K Li2'
_chemical_formula_weight         277.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Li Li -0.0003 0.0001 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.1962(10)
_cell_length_b                   14.7046(15)
_cell_length_c                   7.1852(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.857(5)
_cell_angle_gamma                90
_cell_volume                     659.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1137
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.56
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1670 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.7264.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2884
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                608
_reflns_number_total             798
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.078
_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)+(0.0561P)²+0.4716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Li1 Li 1.000000 0.7101(4) 0.500000 0.0210(13) Uani 1 2 d S T P . .
Li2 Li 0.500000 0.6971(4) 1.000000 0.0173(12) Uani 1 2 d S T P . .
K1 K 0.24634(12) 0.500000 0.74585(11) 0.0247(3) Uani 1 2 d S T P . .
Al1 Al 0.75159(9) 0.62121(5) 0.75011(9) 0.0084(3) Uani 1 1 d . . . . .
F1 F 0.500000 0.64210(14) 0.500000 0.0201(5) Uani 1 2 d S T P . .
F2 F 1.000000 0.60374(14) 1.000000 0.0234(5) Uani 1 2 d S T P . .
F3 F 0.7175(3) 0.500000 0.7006(3) 0.0203(5) Uani 1 2 d S T P . .
F4 F 0.6077(2) 0.61106(9) 0.8894(2) 0.0180(4) Uani 1 1 d . . . . .
F5 F 0.7686(2) 0.74192(10) 0.7766(2) 0.0202(4) Uani 1 1 d . . . . .
F6 F 0.8928(2) 0.62208(9) 0.6071(2) 0.0192(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 K1 3.562(5) 5_666 ?
Li1 K1 3.562(5) 1_655 ?
Li1 Al1 3.070(5) 8_565 ?
Li1 Al1 3.070(5) 7_666 ?
Li1 F1 2.174(6) 7_666 ?
Li1 F5 2.088(3) 7_666 ?
Li1 F5 2.088(3) 8_565 ?
Li1 F6 1.858(5) 2_756 ?
Li1 F6 1.858(5) . ?
Li2 K1 3.428(5) . ?
Li2 K1 3.428(5) 5_667 ?
Li2 Al1 3.219(5) 7_667 ?
Li2 Al1 3.219(5) 8_465 ?
Li2 F4 1.857(4) . ?
Li2 F4 1.857(4) 2_657 ?
Li2 F5 1.868(3) 7_667 ?
Li2 F5 1.868(3) 8_465 ?
K1 K1 3.5469(14) 5_566 ?
K1 F3 3.345(2) 5_666 ?
K1 F4 2.7970(16) 6_565 ?
K1 F4 2.7970(16) . ?
K1 F4 2.8102(16) 2_657 ?
K1 F4 2.8102(15) 5_667 ?
K1 F6 2.8569(16) 1_455 ?
K1 F6 2.8569(16) 6_465 ?
K1 F6 2.8509(16) 2_656 ?
K1 F6 2.8509(16) 5_666 ?
Al1 F1 1.8337(7) . ?
Al1 F2 1.8137(7) . ?
Al1 F3 1.8102(8) . ?
Al1 F4 1.7686(17) . ?
Al1 F5 1.7828(17) . ?
Al1 F6 1.7690(18) . ?

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
K1 Li1 K1 59.73(10) 5_666 1_655 ?
Al1 Li1 K1 114.06(3) 7_666 5_666 ?
Al1 Li1 K1 114.06(3) 8_565 1_655 ?
Al1 Li1 K1 173.79(12) 8_565 5_666 ?
Al1 Li1 K1 173.79(12) 7_666 1_655 ?
Al1 Li1 Al1 72.15(14) 8_565 7_666 ?
F1 Li1 K1 150.14(5) 7_666 1_655 ?
F1 Li1 K1 150.14(5) 7_666 5_666 ?
F1 Li1 Al1 36.08(7) 7_666 8_565 ?
F1 Li1 Al1 36.08(7) 7_666 7_666 ?
F5 Li1 K1 139.6(2) 8_565 5_666 ?
F5 Li1 K1 139.6(2) 7_666 1_655 ?
F5 Li1 K1 79.92(12) 8_565 1_655 ?
F5 Li1 K1 79.92(12) 7_666 5_666 ?
F5 Li1 Al1 106.3(2) 8_565 7_666 ?
F5 Li1 Al1 106.3(2) 7_666 8_565 ?
F5 Li1 Al1 34.18(10) 7_666 7_666 ?
F5 Li1 Al1 34.18(10) 8_565 8_565 ?
F5 Li1 F1 70.23(17) 7_666 7_666 ?
F5 Li1 F1 70.23(17) 8_565 7_666 ?
F5 Li1 F5 140.5(3) 8_565 7_666 ?
F6 Li1 K1 52.94(14) . 1_655 ?
F6 Li1 K1 52.94(14) 2_756 5_666 ?
F6 Li1 K1 52.76(14) 2_756 1_655 ?
F6 Li1 K1 52.76(14) . 5_666 ?
F6 Li1 Al1 124.05(8) . 7_666 ?
F6 Li1 Al1 124.46(8) 2_756 7_666 ?
F6 Li1 Al1 124.46(8) . 8_565 ?
F6 Li1 Al1 124.05(8) 2_756 8_565 ?
F6 Li1 F1 134.14(14) . 7_666 ?
F6 Li1 F1 134.14(14) 2_756 7_666 ?
F6 Li1 F5 102.70(10) 2_756 7_666 ?
F6 Li1 F5 102.70(10) . 8_565 ?
F6 Li1 F5 104.55(10) 2_756 8_565 ?
F6 Li1 F5 104.55(10) . 7_666 ?
F6 Li1 F6 91.7(3) . 2_756 ?
K1 Li2 K1 64.52(10) . 5_667 ?
Al1 Li2 K1 113.834(17) 7_667 5_667 ?
Al1 Li2 K1 178.35(11) 7_667 . ?
Al1 Li2 K1 178.35(11) 8_465 5_667 ?
Al1 Li2 K1 113.834(17) 8_465 . ?
Al1 Li2 Al1 67.81(11) 7_667 8_465 ?
F4 Li2 K1 55.01(13) 2_657 . ?
F4 Li2 K1 54.60(13) 2_657 5_667 ?
F4 Li2 K1 54.60(13) . . ?
F4 Li2 K1 55.00(13) . 5_667 ?
F4 Li2 Al1 124.76(8) . 7_667 ?
F4 Li2 Al1 124.14(8) . 8_465 ?
F4 Li2 Al1 124.14(8) 2_657 7_667 ?
F4 Li2 Al1 124.76(8) 2_657 8_465 ?
F4 Li2 F4 94.1(3) 2_657 . ?
F4 Li2 F5 110.04(8) 2_657 7_667 ?
F4 Li2 F5 108.14(8) . 7_667 ?
F4 Li2 F5 110.04(8) . 8_465 ?
F4 Li2 F5 108.14(8) 2_657 8_465 ?
F5 Li2 K1 86.42(11) 7_667 5_667 ?
F5 Li2 K1 86.42(11) 8_465 . ?
F5 Li2 K1 150.9(2) 8_465 5_667 ?
F5 Li2 K1 150.9(2) 7_667 . ?
F5 Li2 Al1 95.2(2) 7_667 8_465 ?
F5 Li2 Al1 27.46(11) 8_465 8_465 ?
F5 Li2 Al1 95.2(2) 8_465 7_667 ?
F5 Li2 Al1 27.46(11) 7_667 7_667 ?
F5 Li2 F5 122.7(3) 7_667 8_465 ?
Li2 K1 Li2 115.48(10) . 5_667 ?
Li2 K1 K1 122.26(5) . 5_566 ?
Li2 K1 K1 122.26(5) 5_667 5_566 ?
F3 K1 Li2 103.64(3) 5_666 5_667 ?
F3 K1 Li2 103.64(3) 5_666 . ?
F3 K1 K1 63.97(4) 5_666 5_566 ?
F4 K1 Li2 98.16(6) 5_667 . ?
F4 K1 Li2 98.16(6) 2_657 5_667 ?
F4 K1 Li2 32.77(4) 2_657 . ?
F4 K1 Li2 98.42(6) 6_565 . ?
F4 K1 Li2 32.76(4) 6_565 5_667 ?
F4 K1 Li2 98.42(6) . 5_667 ?
F4 K1 Li2 32.77(4) 5_667 5_667 ?
F4 K1 Li2 32.76(4) . . ?
F4 K1 K1 130.71(4) . 5_566 ?
F4 K1 K1 130.77(4) 5_667 5_566 ?
F4 K1 K1 130.77(4) 2_657 5_566 ?
F4 K1 K1 130.71(4) 6_565 5_566 ?
F4 K1 F3 81.48(5) 6_565 5_666 ?
F4 K1 F3 136.30(4) 2_657 5_666 ?
F4 K1 F3 136.30(4) 5_667 5_666 ?
F4 K1 F3 81.48(5) . 5_666 ?
F4 K1 F4 57.97(6) 6_565 5_667 ?
F4 K1 F4 57.97(6) . 2_657 ?
F4 K1 F4 71.06(6) 2_657 5_667 ?
F4 K1 F4 98.52(4) 6_565 2_657 ?
F4 K1 F4 71.45(6) 6_565 . ?
F4 K1 F4 98.52(4) . 5_667 ?
F4 K1 F6 79.32(4) 2_657 1_455 ?
F4 K1 F6 79.10(4) . 2_656 ?
F4 K1 F6 123.02(6) 5_667 1_455 ?
F4 K1 F6 123.10(6) 6_565 2_656 ?
F4 K1 F6 105.45(5) 2_657 2_656 ?
F4 K1 F6 105.35(5) . 1_455 ?
F4 K1 F6 123.02(6) 2_657 6_465 ?
F4 K1 F6 176.49(4) 2_657 5_666 ?
F4 K1 F6 176.79(4) 6_565 1_455 ?
F4 K1 F6 105.35(5) 6_565 6_465 ?
F4 K1 F6 105.45(5) 5_667 5_666 ?
F4 K1 F6 123.10(6) . 5_666 ?
F4 K1 F6 79.32(4) 5_667 6_465 ?
F4 K1 F6 79.10(4) 6_565 5_666 ?
F4 K1 F6 176.49(4) 5_667 2_656 ?
F4 K1 F6 176.79(4) . 6_465 ?
F6 K1 Li2 78.44(5) 5_666 5_667 ?
F6 K1 Li2 149.62(5) 6_465 . ?
F6 K1 Li2 78.44(5) 2_656 . ?
F6 K1 Li2 78.47(5) 6_465 5_667 ?
F6 K1 Li2 78.47(5) 1_455 . ?
F6 K1 Li2 149.82(4) 2_656 5_667 ?
F6 K1 Li2 149.82(4) 5_666 . ?
F6 K1 Li2 149.62(5) 1_455 5_667 ?
F6 K1 K1 51.66(3) 5_666 5_566 ?
F6 K1 K1 51.66(3) 2_656 5_566 ?
F6 K1 K1 51.51(3) 1_455 5_566 ?
F6 K1 K1 51.51(3) 6_465 5_566 ?
F6 K1 F3 98.41(5) 1_455 5_666 ?
F6 K1 F3 46.17(4) 2_656 5_666 ?
F6 K1 F3 46.17(4) 5_666 5_666 ?
F6 K1 F3 98.41(5) 6_465 5_666 ?
F6 K1 F6 55.70(6) 2_656 1_455 ?
F6 K1 F6 77.85(6) 6_465 1_455 ?
F6 K1 F6 103.16(4) 5_666 1_455 ?
F6 K1 F6 103.16(4) 2_656 6_465 ?
F6 K1 F6 55.70(6) 5_666 6_465 ?
F6 K1 F6 78.05(6) 5_666 2_656 ?
Li1 Al1 Li2 69.98(10) 7_666 7_667 ?
Li1 Al1 K1 95.83(5) 7_666 5_666 ?
Li1 Al1 K1 128.62(2) 7_666 1_655 ?
Li2 Al1 K1 97.18(4) 7_667 1_655 ?
Li2 Al1 K1 128.38(2) 7_667 5_666 ?
K1 Al1 K1 52.73(2) 5_666 1_655 ?
F1 Al1 Li1 44.28(9) . 7_666 ?
F1 Al1 Li2 114.26(8) . 7_667 ?
F1 Al1 K1 68.93(4) . 5_666 ?
F1 Al1 K1 121.07(4) . 1_655 ?
F2 Al1 Li1 134.22(10) . 7_666 ?
F2 Al1 Li2 64.24(9) . 7_667 ?
F2 Al1 K1 60.10(4) . 1_655 ?
F2 Al1 K1 112.38(5) . 5_666 ?
F2 Al1 F1 178.39(8) . . ?
F3 Al1 Li1 134.27(10) . 7_666 ?
F3 Al1 Li2 155.53(9) . 7_667 ?
F3 Al1 K1 66.00(7) . 1_655 ?
F3 Al1 K1 56.29(7) . 5_666 ?
F3 Al1 F1 90.07(9) . . ?
F3 Al1 F2 91.46(9) . . ?
F4 Al1 Li1 93.37(5) . 7_666 ?
F4 Al1 Li2 94.21(5) . 7_667 ?
F4 Al1 K1 137.87(5) . 1_655 ?
F4 Al1 K1 136.98(5) . 5_666 ?
F4 Al1 F1 89.90(6) . . ?
F4 Al1 F2 89.65(6) . . ?
F4 Al1 F3 88.17(8) . . ?
F4 Al1 F5 92.99(7) . . ?
F4 Al1 F6 175.51(8) . . ?
F5 Al1 Li1 41.15(8) . 7_666 ?
F5 Al1 Li2 28.90(7) . 7_667 ?
F5 Al1 K1 115.51(5) . 1_655 ?
F5 Al1 K1 120.61(5) . 5_666 ?
F5 Al1 F1 85.40(8) . . ?
F5 Al1 F2 93.09(8) . . ?
F5 Al1 F3 175.32(8) . . ?
F6 Al1 Li1 89.78(5) . 7_666 ?
F6 Al1 Li2 89.88(5) . 7_667 ?
F6 Al1 K1 39.36(5) . 1_655 ?
F6 Al1 K1 39.28(5) . 5_666 ?
F6 Al1 F1 90.12(6) . . ?
F6 Al1 F2 90.45(6) . . ?
F6 Al1 F3 87.34(8) . . ?
F6 Al1 F5 91.49(7) . . ?
Al1 F1 Li1 99.64(6) . 7_666 ?
Al1 F1 Li1 99.64(6) 2_656 7_666 ?
Al1 F1 Al1 160.71(13) . 2_656 ?
Al1 F2 Al1 163.71(14) 2_757 . ?
Al1 F3 K1 96.95(7) . 5_666 ?
Al1 F3 K1 96.95(7) 6_565 5_666 ?
Al1 F3 Al1 159.89(13) 6_565 . ?
Li2 F4 K1 92.65(11) . . ?
Li2 F4 K1 92.23(11) . 5_667 ?
K1 F4 K1 81.48(4) . 5_667 ?
Al1 F4 Li2 132.18(15) . . ?
Al1 F4 K1 122.64(7) . . ?
Al1 F4 K1 121.64(7) . 5_667 ?
Li2 F5 Li1 131.5(3) 7_667 7_666 ?
Al1 F5 Li1 104.67(17) . 7_666 ?
Al1 F5 Li2 123.63(17) . 7_667 ?
Li1 F6 K1 95.80(12) . 1_655 ?
Li1 F6 K1 95.99(12) . 5_666 ?
K1 F6 K1 76.84(4) 5_666 1_655 ?
Al1 F6 Li1 136.28(16) . . ?
Al1 F6 K1 117.59(7) . 5_666 ?
Al1 F6 K1 117.52(7) . 1_655 ?

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
Li1 Al1 F1 Al1 180.003(1) 7_666 . . 2_656 ?
Li1 Al1 F2 Al1 -0.48(3) 7_666 . . 2_757 ?
Li1 Al1 F3 K1 61.33(10) 7_666 . . 5_666 ?
Li1 Al1 F3 Al1 -165.3(3) 7_666 . . 6_565 ?
Li1 Al1 F4 Li2 -37.10(12) 7_666 . . . ?
Li1 Al1 F4 K1 -165.40(9) 7_666 . . 5_667 ?
Li1 Al1 F4 K1 93.77(9) 7_666 . . . ?
Li1 Al1 F5 Li2 -175.02(14) 7_666 . . 7_667 ?
Li1 Al1 F6 Li1 36.30(14) 7_666 . . . ?
Li1 Al1 F6 K1 -99.50(9) 7_666 . . 5_666 ?
Li1 Al1 F6 K1 171.50(9) 7_666 . . 1_655 ?
Li2 Al1 F1 Li1 0.36(3) 7_667 . . 7_666 ?
Li2 Al1 F1 Al1 -179.64(3) 7_667 . . 2_656 ?
Li2 Al1 F2 Al1 0.004(1) 7_667 . . 2_757 ?
Li2 Al1 F3 K1 -109.63(16) 7_667 . . 5_666 ?
Li2 Al1 F3 Al1 23.8(5) 7_667 . . 6_565 ?
Li2 Al1 F4 Li2 33.05(12) 7_667 . . . ?
Li2 Al1 F4 K1 -95.25(9) 7_667 . . 5_667 ?
Li2 Al1 F4 K1 163.92(8) 7_667 . . . ?
Li2 Al1 F5 Li1 175.02(14) 7_667 . . 7_666 ?
Li2 Al1 F6 Li1 -33.68(13) 7_667 . . . ?
Li2 Al1 F6 K1 101.51(8) 7_667 . . 1_655 ?
Li2 Al1 F6 K1 -169.48(8) 7_667 . . 5_666 ?
K1 Li1 F6 K1 -77.32(5) 1_655 . . 5_666 ?
K1 Li1 F6 K1 77.32(5) 5_666 . . 1_655 ?
K1 Li1 F6 Al1 141.09(15) 1_655 . . . ?
K1 Li1 F6 Al1 -141.59(15) 5_666 . . . ?
K1 Li2 F4 K1 81.57(5) 5_667 . . . ?
K1 Li2 F4 K1 -81.57(5) . . . 5_667 ?
K1 Li2 F4 Al1 -138.04(13) 5_667 . . . ?
K1 Li2 F4 Al1 140.39(13) . . . . ?
K1 Al1 F1 Li1 -123.43(2) 5_666 . . 7_666 ?
K1 Al1 F1 Li1 -115.21(4) 1_655 . . 7_666 ?
K1 Al1 F1 Al1 64.79(4) 1_655 . . 2_656 ?
K1 Al1 F1 Al1 56.57(2) 5_666 . . 2_656 ?
K1 Al1 F2 Al1 123.15(3) 5_666 . . 2_757 ?
K1 Al1 F2 Al1 115.95(4) 1_655 . . 2_757 ?
K1 Al1 F3 K1 -60.02(4) 1_655 . . 5_666 ?
K1 Al1 F3 Al1 133.4(4) 5_666 . . 6_565 ?
K1 Al1 F3 Al1 73.4(4) 1_655 . . 6_565 ?
K1 Al1 F4 Li2 138.61(7) 1_655 . . . ?
K1 Al1 F4 Li2 -139.34(8) 5_666 . . . ?
K1 Al1 F4 K1 92.35(9) 5_666 . . 5_667 ?
K1 Al1 F4 K1 -90.53(9) 1_655 . . . ?
K1 Al1 F4 K1 -8.48(12) 5_666 . . . ?
K1 Al1 F4 K1 10.30(12) 1_655 . . 5_667 ?
K1 Al1 F5 Li1 60.14(7) 5_666 . . 7_666 ?
K1 Al1 F5 Li1 120.33(5) 1_655 . . 7_666 ?
K1 Al1 F5 Li2 -114.88(8) 5_666 . . 7_667 ?
K1 Al1 F5 Li2 -54.69(10) 1_655 . . 7_667 ?
K1 Al1 F6 Li1 -135.20(16) 1_655 . . . ?
K1 Al1 F6 Li1 135.80(16) 5_666 . . . ?
K1 Al1 F6 K1 -89.00(8) 5_666 . . 1_655 ?
K1 Al1 F6 K1 89.00(8) 1_655 . . 5_666 ?
Al1 Li1 F6 K1 173.32(13) 7_666 . . 1_655 ?
Al1 Li1 F6 K1 95.99(15) 7_666 . . 5_666 ?
Al1 Li1 F6 K1 -95.82(15) 8_565 . . 1_655 ?
Al1 Li1 F6 K1 -173.14(13) 8_565 . . 5_666 ?
Al1 Li1 F6 Al1 -45.6(2) 7_666 . . . ?
Al1 Li1 F6 Al1 45.3(2) 8_565 . . . ?
Al1 Li2 F4 K1 -96.72(13) 8_465 . . . ?
Al1 Li2 F4 K1 -178.29(12) 8_465 . . 5_667 ?
Al1 Li2 F4 K1 178.14(12) 7_667 . . . ?
Al1 Li2 F4 K1 96.58(13) 7_667 . . 5_667 ?
Al1 Li2 F4 Al1 -41.46(18) 7_667 . . . ?
Al1 Li2 F4 Al1 43.67(17) 8_465 . . . ?
F1 Li1 F6 K1 141.28(3) 7_666 . . 5_666 ?
F1 Li1 F6 K1 -141.40(3) 7_666 . . 1_655 ?
F1 Li1 F6 Al1 -0.31(16) 7_666 . . . ?
F1 Al1 F3 K1 64.34(5) . . . 5_666 ?
F1 Al1 F3 Al1 -162.3(4) . . . 6_565 ?
F1 Al1 F4 Li2 -81.27(12) . . . . ?
F1 Al1 F4 K1 150.43(9) . . . 5_667 ?
F1 Al1 F4 K1 49.60(9) . . . . ?
F1 Al1 F5 Li1 -2.04(6) . . . 7_666 ?
F1 Al1 F5 Li2 -177.05(9) . . . 7_667 ?
F1 Al1 F6 Li1 80.58(13) . . . . ?
F1 Al1 F6 K1 -144.22(9) . . . 1_655 ?
F1 Al1 F6 K1 -55.22(9) . . . 5_666 ?
F2 Al1 F3 K1 -116.15(5) . . . 5_666 ?
F2 Al1 F3 Al1 17.2(4) . . . 6_565 ?
F2 Al1 F4 Li2 97.19(12) . . . . ?
F2 Al1 F4 K1 -131.95(9) . . . . ?
F2 Al1 F4 K1 -31.12(10) . . . 5_667 ?
F2 Al1 F5 Li1 178.49(5) . . . 7_666 ?
F2 Al1 F5 Li2 3.48(9) . . . 7_667 ?
F2 Al1 F6 Li1 -97.92(14) . . . . ?
F2 Al1 F6 K1 126.28(9) . . . 5_666 ?
F2 Al1 F6 K1 37.28(9) . . . 1_655 ?
F3 Al1 F1 Li1 -176.90(7) . . . 7_666 ?
F3 Al1 F1 Al1 3.10(7) . . . 2_656 ?
F3 Al1 F2 Al1 177.01(7) . . . 2_757 ?
F3 Al1 F4 Li2 -171.34(12) . . . . ?
F3 Al1 F4 K1 -40.48(9) . . . . ?
F3 Al1 F4 K1 60.36(9) . . . 5_667 ?
F3 Al1 F6 Li1 170.64(13) . . . . ?
F3 Al1 F6 K1 -54.16(9) . . . 1_655 ?
F3 Al1 F6 K1 34.84(9) . . . 5_666 ?
F4 Li2 F4 K1 -40.66(3) 2_657 . . 5_667 ?
F4 Li2 F4 K1 40.91(3) 2_657 . . . ?
F4 Li2 F4 Al1 -178.70(14) 2_657 . . . ?
F4 Al1 F1 Li1 94.93(5) . . . 7_666 ?
F4 Al1 F1 Al1 -85.07(5) . . . 2_656 ?
F4 Al1 F2 Al1 -94.84(5) . . . 2_757 ?
F4 Al1 F3 K1 154.24(7) . . . 5_666 ?
F4 Al1 F3 Al1 -72.4(4) . . . 6_565 ?
F4 Al1 F5 Li1 -91.69(7) . . . 7_666 ?
F4 Al1 F5 Li2 93.29(10) . . . 7_667 ?
F5 Li1 F6 K1 -144.05(15) 8_565 . . 5_666 ?
F5 Li1 F6 K1 -66.73(17) 8_565 . . 1_655 ?
F5 Li1 F6 K1 64.88(18) 7_666 . . 5_666 ?
F5 Li1 F6 K1 142.20(16) 7_666 . . 1_655 ?
F5 Li1 F6 Al1 74.4(2) 8_565 . . . ?
F5 Li1 F6 Al1 -76.7(2) 7_666 . . . ?
F5 Li2 F4 K1 71.97(18) 7_667 . . 5_667 ?
F5 Li2 F4 K1 153.53(17) 7_667 . . . ?
F5 Li2 F4 K1 -70.08(19) 8_465 . . . ?
F5 Li2 F4 K1 -151.64(18) 8_465 . . 5_667 ?
F5 Li2 F4 Al1 70.3(2) 8_465 . . . ?
F5 Li2 F4 Al1 -66.1(2) 7_667 . . . ?
F5 Al1 F1 Li1 1.92(5) . . . 7_666 ?
F5 Al1 F1 Al1 -178.08(5) . . . 2_656 ?
F5 Al1 F2 Al1 -1.86(5) . . . 2_757 ?
F5 Al1 F4 Li2 4.12(12) . . . . ?
F5 Al1 F4 K1 -124.19(8) . . . 5_667 ?
F5 Al1 F4 K1 134.98(7) . . . . ?
F5 Al1 F6 Li1 -4.82(13) . . . . ?
F5 Al1 F6 K1 -140.62(7) . . . 5_666 ?
F5 Al1 F6 K1 130.38(7) . . . 1_655 ?
F6 Li1 F6 K1 -38.72(3) 2_756 . . 5_666 ?
F6 Li1 F6 K1 38.60(3) 2_756 . . 1_655 ?
F6 Li1 F6 Al1 179.69(16) 2_756 . . . ?
F6 Al1 F1 Li1 -89.56(5) . . . 7_666 ?
F6 Al1 F1 Al1 90.44(5) . . . 2_656 ?
F6 Al1 F2 Al1 89.65(5) . . . 2_757 ?
F6 Al1 F3 K1 -25.77(7) . . . 5_666 ?
F6 Al1 F3 Al1 107.6(4) . . . 6_565 ?
F6 Al1 F5 Li1 87.96(7) . . . 7_666 ?
F6 Al1 F5 Li2 -87.06(10) . . . 7_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_BaAlF5
_database_code_depnum_ccdc_archive 'CCDC 2423525'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Ba F5'
_chemical_formula_sum            'Al Ba F5'
_chemical_formula_weight         259.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
F F 0.0171 0.0103 '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           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   14.4398(13)
_cell_length_b                   14.4398(13)
_cell_length_c                   7.2843(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1518.8(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.678
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.6005.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                853
_reflns_number_total             942
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         1.806
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         942
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.241
_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)+(0.0379P)²+104.9624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Ba2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
;
_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 0.05645(7) 0.22215(7) 0.500000 0.0192(3) Uani 1 2 d S T P . .
Ba2 Ba 0.07523(7) 0.75805(8) 0.000000 0.0229(3) Uani 1 2 d S TU P . .
Al1 Al 0.000000 0.500000 0.500000 0.0285(17) Uani 1 4 d S T P . .
Al2 Al 0.1775(4) 0.6636(4) 0.500000 0.0279(12) Uani 1 2 d S T P . .
Al3 Al 0.000000 1.000000 0.2474(12) 0.0273(16) Uani 1 4 d S T P . .
F1 F 0.0669(9) 0.3913(8) 0.500000 0.038(3) Uani 1 2 d S T P . .
F3 F 0.1094(9) 0.5561(9) 0.500000 0.043(3) Uani 1 2 d S T P . .
F4 F 0.2499(7) 0.6077(7) 0.6700(14) 0.048(2) Uani 1 1 d . . . . .
F5 F 0.2489(10) 0.7641(9) 0.500000 0.047(3) Uani 1 2 d S T P . .
F6 F 0.1005(6) 0.7101(7) 0.3304(12) 0.045(2) Uani 1 1 d . . . . .
F7 F 0.0483(6) 0.8879(6) 0.2563(16) 0.052(3) Uani 1 1 d . . . . .
F8 F 0.000000 1.000000 0.000000 0.079(11) Uani 1 8 d S T P . .
F9 F 0.000000 1.000000 0.500000 0.078(11) Uani 1 8 d S TU P . .
F2 F 0.000000 0.500000 0.750000 0.014(2) Uani 1 4 d S TU 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 Ba2 4.1186(8) 9_566 ?
Ba1 Ba2 4.1186(8) 9_565 ?
Ba1 F1 2.447(12) . ?
Ba1 F4 2.547(10) 15_456 ?
Ba1 F4 2.547(10) 8_454 ?
Ba1 F5 2.619(13) 3_655 ?
Ba1 F6 2.760(9) 2_565 ?
Ba1 F6 2.760(9) 9_566 ?
Ba1 F7 2.823(10) 9_566 ?
Ba1 F7 2.823(10) 2_565 ?
Ba1 F7 3.178(11) 12_656 ?
Ba1 F7 3.178(11) 3_655 ?
Ba2 F1 2.802(13) 7_554 ?
Ba2 F3 2.864(14) 7_554 ?
Ba2 F4 2.919(10) 7_554 ?
Ba2 F4 2.919(10) 16 ?
Ba2 F5 2.559(15) 13_565 ?
Ba2 F6 2.531(9) 10 ?
Ba2 F6 2.531(9) . ?
Ba2 F7 2.675(10) 10 ?
Ba2 F7 2.675(10) . ?
Al1 F1 1.843(11) . ?
Al1 F1 1.843(11) 9_566 ?
Al1 F3 1.775(12) 9_566 ?
Al1 F3 1.775(12) . ?
Al1 F2 1.8211(2) . ?
Al1 F2 1.8211(2) 9_566 ?
Al2 F3 1.838(13) . ?
Al2 F4 1.811(10) 10_556 ?
Al2 F4 1.811(10) . ?
Al2 F5 1.781(14) . ?
Al2 F6 1.792(10) 10_556 ?
Al2 F6 1.792(10) . ?
Al3 F7 1.763(9) . ?
Al3 F7 1.763(9) 4_465 ?
Al3 F7 1.763(9) 3_665 ?
Al3 F7 1.763(9) 2_575 ?
Al3 F8 1.802(9) . ?
Al3 F9 1.840(9) . ?

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 Ba1 Ba2 124.34(4) 9_565 9_566 ?
F1 Ba1 Ba2 87.66(14) . 9_566 ?
F1 Ba1 Ba2 87.66(14) . 9_565 ?
F1 Ba1 F4 79.9(2) . 8_454 ?
F1 Ba1 F4 79.9(2) . 15_456 ?
F1 Ba1 F5 78.0(4) . 3_655 ?
F1 Ba1 F6 72.3(3) . 2_565 ?
F1 Ba1 F6 72.3(3) . 9_566 ?
F1 Ba1 F7 140.6(2) . 3_655 ?
F1 Ba1 F7 126.5(3) . 2_565 ?
F1 Ba1 F7 140.6(2) . 12_656 ?
F1 Ba1 F7 126.5(3) . 9_566 ?
F4 Ba1 Ba2 163.3(2) 15_456 9_565 ?
F4 Ba1 Ba2 163.3(2) 8_454 9_566 ?
F4 Ba1 Ba2 44.6(2) 8_454 9_565 ?
F4 Ba1 Ba2 44.6(2) 15_456 9_566 ?
F4 Ba1 F4 141.4(5) 15_456 8_454 ?
F4 Ba1 F5 71.9(2) 15_456 3_655 ?
F4 Ba1 F5 71.9(2) 8_454 3_655 ?
F4 Ba1 F6 127.2(3) 15_456 2_565 ?
F4 Ba1 F6 76.1(3) 8_454 2_565 ?
F4 Ba1 F6 127.2(3) 8_454 9_566 ?
F4 Ba1 F6 76.1(3) 15_456 9_566 ?
F4 Ba1 F7 125.4(3) 15_456 3_655 ?
F4 Ba1 F7 147.0(3) 8_454 9_566 ?
F4 Ba1 F7 61.6(3) 8_454 3_655 ?
F4 Ba1 F7 147.0(3) 15_456 2_565 ?
F4 Ba1 F7 69.6(3) 8_454 2_565 ?
F4 Ba1 F7 125.4(3) 8_454 12_656 ?
F4 Ba1 F7 69.6(3) 15_456 9_566 ?
F4 Ba1 F7 61.6(3) 15_456 12_656 ?
F5 Ba1 Ba2 116.51(5) 3_655 9_566 ?
F5 Ba1 Ba2 116.51(5) 3_655 9_565 ?
F5 Ba1 F6 139.4(3) 3_655 2_565 ?
F5 Ba1 F6 139.4(3) 3_655 9_566 ?
F5 Ba1 F7 127.8(3) 3_655 2_565 ?
F5 Ba1 F7 127.8(3) 3_655 9_566 ?
F5 Ba1 F7 82.3(3) 3_655 12_656 ?
F5 Ba1 F7 82.3(3) 3_655 3_655 ?
F6 Ba1 Ba2 36.93(18) 9_566 9_566 ?
F6 Ba1 Ba2 89.55(19) 9_566 9_565 ?
F6 Ba1 Ba2 36.93(18) 2_565 9_565 ?
F6 Ba1 Ba2 89.55(19) 2_565 9_566 ?
F6 Ba1 F6 53.2(4) 2_565 9_566 ?
F6 Ba1 F7 92.4(3) 9_566 2_565 ?
F6 Ba1 F7 103.7(3) 9_566 12_656 ?
F6 Ba1 F7 92.4(3) 2_565 9_566 ?
F6 Ba1 F7 58.5(3) 2_565 2_565 ?
F6 Ba1 F7 103.7(3) 2_565 3_655 ?
F6 Ba1 F7 137.5(3) 2_565 12_656 ?
F6 Ba1 F7 137.5(3) 9_566 3_655 ?
F6 Ba1 F7 58.5(3) 9_566 9_566 ?
F7 Ba1 Ba2 110.4(2) 9_566 9_565 ?
F7 Ba1 Ba2 71.18(19) 12_656 9_566 ?
F7 Ba1 Ba2 131.73(18) 12_656 9_565 ?
F7 Ba1 Ba2 40.1(2) 9_566 9_566 ?
F7 Ba1 Ba2 71.18(19) 3_655 9_565 ?
F7 Ba1 Ba2 131.73(18) 3_655 9_566 ?
F7 Ba1 Ba2 40.1(2) 2_565 9_565 ?
F7 Ba1 Ba2 110.4(2) 2_565 9_566 ?
F7 Ba1 F7 48.6(3) 2_565 3_655 ?
F7 Ba1 F7 92.4(4) 9_566 3_655 ?
F7 Ba1 F7 48.6(3) 9_566 12_656 ?
F7 Ba1 F7 78.0(5) 2_565 9_566 ?
F7 Ba1 F7 92.4(4) 2_565 12_656 ?
F7 Ba1 F7 67.9(4) 3_655 12_656 ?
Ba1 Ba2 Ba1 112.10(2) 9_565 7_554 ?
Ba1 Ba2 Ba1 124.34(4) 9_565 9_566 ?
Ba1 Ba2 Ba1 112.10(2) 9_566 7_554 ?
F1 Ba2 Ba1 98.51(11) 7_554 9_565 ?
F1 Ba2 Ba1 98.51(11) 7_554 9_566 ?
F1 Ba2 Ba1 35.2(2) 7_554 7_554 ?
F1 Ba2 F3 51.4(3) 7_554 7_554 ?
F1 Ba2 F4 96.7(3) 7_554 16 ?
F1 Ba2 F4 96.7(3) 7_554 7_554 ?
F3 Ba2 Ba1 86.6(2) 7_554 7_554 ?
F3 Ba2 Ba1 75.31(10) 7_554 9_566 ?
F3 Ba2 Ba1 75.31(10) 7_554 9_565 ?
F3 Ba2 F4 51.0(3) 7_554 7_554 ?
F3 Ba2 F4 51.0(3) 7_554 16 ?
F4 Ba2 Ba1 37.82(19) 7_554 9_566 ?
F4 Ba2 Ba1 87.7(2) 16 9_566 ?
F4 Ba2 Ba1 37.82(19) 16 9_565 ?
F4 Ba2 Ba1 127.8(2) 16 7_554 ?
F4 Ba2 Ba1 127.8(2) 7_554 7_554 ?
F4 Ba2 Ba1 87.7(2) 7_554 9_565 ?
F4 Ba2 F4 50.2(4) 16 7_554 ?
F5 Ba2 Ba1 117.822(19) 13_565 9_565 ?
F5 Ba2 Ba1 117.822(19) 13_565 9_566 ?
F5 Ba2 Ba1 37.7(3) 13_565 7_554 ?
F5 Ba2 F1 72.9(4) 13_565 7_554 ?
F5 Ba2 F3 124.3(4) 13_565 7_554 ?
F5 Ba2 F4 153.2(2) 13_565 16 ?
F5 Ba2 F4 153.2(2) 13_565 7_554 ?
F5 Ba2 F7 103.4(3) 13_565 . ?
F5 Ba2 F7 103.4(3) 13_565 10 ?
F6 Ba2 Ba1 72.8(2) . 7_554 ?
F6 Ba2 Ba1 157.9(2) 10 9_566 ?
F6 Ba2 Ba1 40.9(2) . 9_566 ?
F6 Ba2 Ba1 157.9(2) . 9_565 ?
F6 Ba2 Ba1 40.9(2) 10 9_565 ?
F6 Ba2 Ba1 72.8(2) 10 7_554 ?
F6 Ba2 F1 72.9(2) 10 7_554 ?
F6 Ba2 F1 72.9(2) . 7_554 ?
F6 Ba2 F3 83.7(2) 10 7_554 ?
F6 Ba2 F3 83.7(2) . 7_554 ?
F6 Ba2 F4 121.5(3) 10 7_554 ?
F6 Ba2 F4 73.5(3) 10 16 ?
F6 Ba2 F4 121.5(3) . 16 ?
F6 Ba2 F4 73.5(3) . 7_554 ?
F6 Ba2 F5 79.8(2) 10 13_565 ?
F6 Ba2 F5 79.8(2) . 13_565 ?
F6 Ba2 F6 144.0(4) . 10 ?
F6 Ba2 F7 63.2(3) 10 10 ?
F6 Ba2 F7 151.2(3) 10 . ?
F6 Ba2 F7 63.2(3) . . ?
F6 Ba2 F7 151.2(3) . 10 ?
F7 Ba2 Ba1 42.9(2) 10 9_565 ?
F7 Ba2 Ba1 126.7(2) 10 7_554 ?
F7 Ba2 Ba1 42.9(2) . 9_566 ?
F7 Ba2 Ba1 120.1(2) . 9_565 ?
F7 Ba2 Ba1 120.1(2) 10 9_566 ?
F7 Ba2 Ba1 126.7(2) . 7_554 ?
F7 Ba2 F1 135.7(2) 10 7_554 ?
F7 Ba2 F1 135.7(2) . 7_554 ?
F7 Ba2 F3 115.4(3) . 7_554 ?
F7 Ba2 F3 115.4(3) 10 7_554 ?
F7 Ba2 F4 66.5(3) 10 16 ?
F7 Ba2 F4 101.1(3) 10 7_554 ?
F7 Ba2 F4 101.1(3) . 16 ?
F7 Ba2 F4 66.5(3) . 7_554 ?
F7 Ba2 F7 88.5(5) 10 . ?
Ba2 Al1 Ba2 180.0 7 15_455 ?
F1 Al1 Ba2 137.9(4) . 7 ?
F1 Al1 Ba2 42.1(4) . 15_455 ?
F1 Al1 Ba2 137.9(4) 9_566 15_455 ?
F1 Al1 Ba2 42.1(4) 9_566 7 ?
F1 Al1 F1 180.0 9_566 . ?
F3 Al1 Ba2 43.4(5) . 15_455 ?
F3 Al1 Ba2 136.6(5) 9_566 15_455 ?
F3 Al1 Ba2 43.4(5) 9_566 7 ?
F3 Al1 Ba2 136.6(5) . 7 ?
F3 Al1 F1 94.5(6) . 9_566 ?
F3 Al1 F1 85.5(6) 9_566 9_566 ?
F3 Al1 F1 94.5(6) 9_566 . ?
F3 Al1 F1 85.5(6) . . ?
F3 Al1 F3 180.0 . 9_566 ?
F3 Al1 F2 90.0 9_566 9_566 ?
F3 Al1 F2 90.0 . . ?
F3 Al1 F2 90.0 9_566 . ?
F3 Al1 F2 90.0 . 9_566 ?
F2 Al1 Ba2 90.0 9_566 7 ?
F2 Al1 Ba2 90.0 . 15_455 ?
F2 Al1 Ba2 90.0 9_566 15_455 ?
F2 Al1 Ba2 90.0 . 7 ?
F2 Al1 F1 90.0 . . ?
F2 Al1 F1 90.0 9_566 9_566 ?
F2 Al1 F1 90.0 9_566 . ?
F2 Al1 F1 90.0 . 9_566 ?
F2 Al1 F2 180.0 9_566 . ?
Ba2 Al2 Ba1 134.67(17) 15_455 9_566 ?
Ba2 Al2 Ba1 136.40(16) 13_565 9_566 ?
Ba2 Al2 Ba2 88.93(13) 15_455 13_565 ?
F3 Al2 Ba1 83.7(5) . 9_566 ?
F3 Al2 Ba2 139.9(5) . 13_565 ?
F3 Al2 Ba2 51.0(5) . 15_455 ?
F4 Al2 Ba1 135.6(4) 10_556 9_566 ?
F4 Al2 Ba1 135.6(4) . 9_566 ?
F4 Al2 Ba2 52.6(3) . 15_455 ?
F4 Al2 Ba2 52.6(3) 10_556 15_455 ?
F4 Al2 Ba2 65.4(4) 10_556 13_565 ?
F4 Al2 Ba2 65.4(4) . 13_565 ?
F4 Al2 F3 86.1(5) 10_556 . ?
F4 Al2 F3 86.1(5) . . ?
F4 Al2 F4 86.3(7) 10_556 . ?
F5 Al2 Ba1 99.4(5) . 9_566 ?
F5 Al2 Ba2 125.9(5) . 15_455 ?
F5 Al2 Ba2 37.0(5) . 13_565 ?
F5 Al2 F3 176.9(7) . . ?
F5 Al2 F4 91.7(5) . . ?
F5 Al2 F4 91.7(5) . 10_556 ?
F5 Al2 F6 93.1(5) . . ?
F5 Al2 F6 93.1(5) . 10_556 ?
F6 Al2 Ba1 43.8(3) . 9_566 ?
F6 Al2 Ba1 43.8(3) 10_556 9_566 ?
F6 Al2 Ba2 118.6(4) 10_556 13_565 ?
F6 Al2 Ba2 118.6(4) . 13_565 ?
F6 Al2 Ba2 123.6(4) 10_556 15_455 ?
F6 Al2 Ba2 123.6(4) . 15_455 ?
F6 Al2 F3 89.1(5) 10_556 . ?
F6 Al2 F3 89.1(5) . . ?
F6 Al2 F4 93.1(4) . 10_556 ?
F6 Al2 F4 175.2(6) . . ?
F6 Al2 F4 93.1(4) 10_556 . ?
F6 Al2 F4 175.2(6) 10_556 10_556 ?
F6 Al2 F6 87.2(6) 10_556 . ?
Ba1 Al3 Ba1 121.9(2) 11_566 3_565 ?
Ba1 Al3 Ba1 76.34(10) 9_566 3_565 ?
Ba1 Al3 Ba1 76.34(10) 1_565 3_565 ?
Ba1 Al3 Ba1 76.34(10) 11_566 9_566 ?
Ba1 Al3 Ba1 76.34(10) 1_565 11_566 ?
Ba1 Al3 Ba1 121.9(2) 1_565 9_566 ?
F7 Al3 Ba1 56.6(4) 3_665 1_565 ?
F7 Al3 Ba1 44.8(4) 4_465 3_565 ?
F7 Al3 Ba1 56.6(4) 4_465 9_566 ?
F7 Al3 Ba1 132.4(4) 3_665 3_565 ?
F7 Al3 Ba1 44.8(4) . 9_566 ?
F7 Al3 Ba1 132.4(4) 4_465 11_566 ?
F7 Al3 Ba1 121.0(4) 2_575 11_566 ?
F7 Al3 Ba1 121.0(4) 4_465 1_565 ?
F7 Al3 Ba1 121.0(4) . 3_565 ?
F7 Al3 Ba1 56.6(4) 2_575 3_565 ?
F7 Al3 Ba1 132.4(4) . 1_565 ?
F7 Al3 Ba1 121.0(4) 3_665 9_566 ?
F7 Al3 Ba1 56.6(4) . 11_566 ?
F7 Al3 Ba1 44.8(4) 3_665 11_566 ?
F7 Al3 Ba1 44.8(4) 2_575 1_565 ?
F7 Al3 Ba1 132.4(4) 2_575 9_566 ?
F7 Al3 F7 175.8(9) 2_575 . ?
F7 Al3 F7 175.8(9) 3_665 4_465 ?
F7 Al3 F7 89.92(4) 4_465 . ?
F7 Al3 F7 89.92(4) 3_665 . ?
F7 Al3 F7 89.92(4) 4_465 2_575 ?
F7 Al3 F7 89.92(4) 3_665 2_575 ?
F7 Al3 F8 92.1(5) . . ?
F7 Al3 F8 92.1(5) 2_575 . ?
F7 Al3 F8 92.1(5) 4_465 . ?
F7 Al3 F8 92.1(5) 3_665 . ?
F7 Al3 F9 87.9(5) 3_665 . ?
F7 Al3 F9 87.9(5) 2_575 . ?
F7 Al3 F9 87.9(5) 4_465 . ?
F7 Al3 F9 87.9(5) . . ?
F8 Al3 Ba1 119.07(11) . 1_565 ?
F8 Al3 Ba1 119.07(11) . 3_565 ?
F8 Al3 Ba1 119.07(11) . 9_566 ?
F8 Al3 Ba1 119.07(11) . 11_566 ?
F8 Al3 F9 180.0 . . ?
F9 Al3 Ba1 60.93(11) . 11_566 ?
F9 Al3 Ba1 60.93(11) . 1_565 ?
F9 Al3 Ba1 60.93(11) . 9_566 ?
F9 Al3 Ba1 60.93(11) . 3_565 ?
Ba1 F1 Ba2 103.5(4) . 15_455 ?
Al1 F1 Ba1 144.9(7) . . ?
Al1 F1 Ba2 111.7(5) . 15_455 ?
Al1 F3 Ba2 111.4(6) . 15_455 ?
Al1 F3 Al2 149.5(9) . . ?
Al2 F3 Ba2 99.1(6) . 15_455 ?
Ba1 F4 Ba2 97.5(3) 7 15_455 ?
Al2 F4 Ba1 150.0(6) . 7 ?
Al2 F4 Ba2 97.9(4) . 15_455 ?
Ba2 F5 Ba1 105.7(5) 13_565 11_566 ?
Al2 F5 Ba1 136.1(8) . 11_566 ?
Al2 F5 Ba2 118.2(7) . 13_565 ?
Ba2 F6 Ba1 102.1(3) . 9_566 ?
Al2 F6 Ba1 109.5(4) . 9_566 ?
Al2 F6 Ba2 147.9(5) . . ?
Ba1 F7 Ba1 102.4(3) 9_566 11_566 ?
Ba2 F7 Ba1 116.9(3) . 11_566 ?
Ba2 F7 Ba1 97.0(3) . 9_566 ?
Al3 F7 Ba1 109.1(5) . 9_566 ?
Al3 F7 Ba1 95.8(4) . 11_566 ?
Al3 F7 Ba2 132.5(6) . . ?
Al3 F8 Al3 180.0 9_575 . ?
Ba1 F9 Ba1 90.0 1_565 3_565 ?
Ba1 F9 Ba1 180.0 3_565 11_566 ?
Ba1 F9 Ba1 90.0 9_566 3_565 ?
Ba1 F9 Ba1 90.0 9_566 11_566 ?
Ba1 F9 Ba1 180.0 1_565 9_566 ?
Ba1 F9 Ba1 90.0 1_565 11_566 ?
Al3 F9 Ba1 90.000(1) . 9_566 ?
Al3 F9 Ba1 90.000(2) . 3_565 ?
Al3 F9 Ba1 90.000(1) . 1_565 ?
Al3 F9 Ba1 90.000(1) 9_576 1_565 ?
Al3 F9 Ba1 90.000(2) 9_576 11_566 ?
Al3 F9 Ba1 90.000(2) 9_576 3_565 ?
Al3 F9 Ba1 90.000(1) 9_576 9_566 ?
Al3 F9 Ba1 90.000(2) . 11_566 ?
Al3 F9 Al3 180.0 . 9_576 ?
Al1 F2 Al1 180.0 . 15_456 ?
Al1 F2 Al1 180.0 16_556 . ?
Al1 F2 Al1 0.0 16_556 15_456 ?

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
Ba1 Al2 F3 Ba2 180.0 9_566 . . 15_455 ?
Ba1 Al2 F3 Al1 0.0 9_566 . . . ?
Ba1 Al2 F4 Ba1 -1.4(14) 9_566 . . 7 ?
Ba1 Al2 F4 Ba2 118.9(4) 9_566 . . 15_455 ?
Ba1 Al2 F5 Ba1 0.0 9_566 . . 11_566 ?
Ba1 Al2 F5 Ba2 180.0 9_566 . . 13_565 ?
Ba1 Al2 F6 Ba2 169.8(13) 9_566 . . . ?
Ba1 Al3 F7 Ba1 105.3(5) 11_566 . . 9_566 ?
Ba1 Al3 F7 Ba1 -105.3(5) 9_566 . . 11_566 ?
Ba1 Al3 F7 Ba1 -4.7(7) 3_565 . . 9_566 ?
Ba1 Al3 F7 Ba1 95.4(5) 1_565 . . 9_566 ?
Ba1 Al3 F7 Ba1 -110.0(3) 3_565 . . 11_566 ?
Ba1 Al3 F7 Ba1 -9.9(6) 1_565 . . 11_566 ?
Ba1 Al3 F7 Ba2 -145.1(5) 1_565 . . . ?
Ba1 Al3 F7 Ba2 -135.2(7) 11_566 . . . ?
Ba1 Al3 F7 Ba2 119.5(8) 9_566 . . . ?
Ba1 Al3 F7 Ba2 114.8(6) 3_565 . . . ?
Ba1 Al3 F9 Ba1 90.000(1) 9_566 . . 11_566 ?
Ba1 Al3 F9 Ba1 90.000(1) 11_566 . . 1_565 ?
Ba1 Al3 F9 Ba1 180.000(1) 11_566 . . 3_565 ?
Ba1 Al3 F9 Ba1 -90.000(1) 11_566 . . 9_566 ?
Ba1 Al3 F9 Ba1 -90.000(1) 9_566 . . 3_565 ?
Ba1 Al3 F9 Ba1 -90.000(1) 3_565 . . 1_565 ?
Ba1 Al3 F9 Ba1 90.000(1) 3_565 . . 9_566 ?
Ba1 Al3 F9 Ba1 180.000(1) 3_565 . . 11_566 ?
Ba1 Al3 F9 Ba1 180.000(1) 9_566 . . 1_565 ?
Ba1 Al3 F9 Ba1 90.000(1) 1_565 . . 3_565 ?
Ba1 Al3 F9 Ba1 -90.000(1) 1_565 . . 11_566 ?
Ba1 Al3 F9 Ba1 180.000(1) 1_565 . . 9_566 ?
Ba2 Al1 F1 Ba1 180.0 15_455 . . . ?
Ba2 Al1 F1 Ba1 0.0 7 . . . ?
Ba2 Al1 F1 Ba2 180.0 7 . . 15_455 ?
Ba2 Al1 F3 Ba2 180.0 7 . . 15_455 ?
Ba2 Al1 F3 Al2 0.0 7 . . . ?
Ba2 Al1 F3 Al2 180.0 15_455 . . . ?
Ba2 Al2 F3 Ba2 0.0 13_565 . . 15_455 ?
Ba2 Al2 F3 Al1 180.0 15_455 . . . ?
Ba2 Al2 F3 Al1 180.0 13_565 . . . ?
Ba2 Al2 F4 Ba1 130.8(11) 13_565 . . 7 ?
Ba2 Al2 F4 Ba1 -120.3(12) 15_455 . . 7 ?
Ba2 Al2 F4 Ba2 -108.9(3) 13_565 . . 15_455 ?
Ba2 Al2 F5 Ba1 180.0 15_455 . . 11_566 ?
Ba2 Al2 F5 Ba1 180.0 13_565 . . 11_566 ?
Ba2 Al2 F5 Ba2 0.0 15_455 . . 13_565 ?
Ba2 Al2 F6 Ba1 -128.6(3) 13_565 . . 9_566 ?
Ba2 Al2 F6 Ba1 121.8(3) 15_455 . . 9_566 ?
Ba2 Al2 F6 Ba2 -68.4(11) 15_455 . . . ?
Ba2 Al2 F6 Ba2 41.3(11) 13_565 . . . ?
F1 Al1 F3 Ba2 0.0 . . . 15_455 ?
F1 Al1 F3 Ba2 180.0 9_566 . . 15_455 ?
F1 Al1 F3 Al2 180.0 . . . . ?
F1 Al1 F3 Al2 0.0 9_566 . . . ?
F3 Al1 F1 Ba1 0.0 9_566 . . . ?
F3 Al1 F1 Ba1 180.0 . . . . ?
F3 Al1 F1 Ba2 180.0 9_566 . . 15_455 ?
F3 Al1 F1 Ba2 0.0 . . . 15_455 ?
F3 Al2 F4 Ba1 -78.2(11) . . . 7 ?
F3 Al2 F4 Ba2 42.1(4) . . . 15_455 ?
F3 Al2 F6 Ba1 81.8(5) . . . 9_566 ?
F3 Al2 F6 Ba2 -108.3(10) . . . . ?
F4 Al2 F3 Ba2 -43.3(3) . . . 15_455 ?
F4 Al2 F3 Ba2 43.3(3) 10_556 . . 15_455 ?
F4 Al2 F3 Al1 136.7(3) . . . . ?
F4 Al2 F3 Al1 -136.7(3) 10_556 . . . ?
F4 Al2 F4 Ba1 -164.6(7) 10_556 . . 7 ?
F4 Al2 F4 Ba2 -44.3(5) 10_556 . . 15_455 ?
F4 Al2 F5 Ba1 -136.8(4) . . . 11_566 ?
F4 Al2 F5 Ba1 136.8(4) 10_556 . . 11_566 ?
F4 Al2 F5 Ba2 43.2(4) . . . 13_565 ?
F4 Al2 F5 Ba2 -43.2(4) 10_556 . . 13_565 ?
F4 Al2 F6 Ba1 167.8(5) 10_556 . . 9_566 ?
F4 Al2 F6 Ba2 -22.3(11) 10_556 . . . ?
F5 Al2 F4 Ba1 103.9(11) . . . 7 ?
F5 Al2 F4 Ba2 -135.8(4) . . . 15_455 ?
F5 Al2 F6 Ba1 -100.3(5) . . . 9_566 ?
F5 Al2 F6 Ba2 69.5(10) . . . . ?
F6 Al2 F3 Ba2 -136.4(3) 10_556 . . 15_455 ?
F6 Al2 F3 Ba2 136.4(3) . . . 15_455 ?
F6 Al2 F3 Al1 -43.6(3) . . . . ?
F6 Al2 F3 Al1 43.6(3) 10_556 . . . ?
F6 Al2 F4 Ba1 10.7(11) 10_556 . . 7 ?
F6 Al2 F4 Ba2 131.0(4) 10_556 . . 15_455 ?
F6 Al2 F5 Ba1 43.7(3) . . . 11_566 ?
F6 Al2 F5 Ba1 -43.7(3) 10_556 . . 11_566 ?
F6 Al2 F5 Ba2 -136.3(3) . . . 13_565 ?
F6 Al2 F5 Ba2 136.3(3) 10_556 . . 13_565 ?
F6 Al2 F6 Ba1 -7.4(7) 10_556 . . 9_566 ?
F6 Al2 F6 Ba2 162.5(7) 10_556 . . . ?
F7 Al3 F7 Ba1 31.8(7) 3_665 . . 11_566 ?
F7 Al3 F7 Ba1 -38.7(8) 4_465 . . 9_566 ?
F7 Al3 F7 Ba1 137.1(3) 3_665 . . 9_566 ?
F7 Al3 F7 Ba1 -144.0(3) 4_465 . . 11_566 ?
F7 Al3 F7 Ba2 -103.4(7) 3_665 . . . ?
F7 Al3 F7 Ba2 80.8(8) 4_465 . . . ?
F7 Al3 F9 Ba1 -37.6(3) 2_575 . . 1_565 ?
F7 Al3 F9 Ba1 -37.6(3) . . . 9_566 ?
F7 Al3 F9 Ba1 52.4(3) . . . 11_566 ?
F7 Al3 F9 Ba1 -127.6(3) 4_465 . . 1_565 ?
F7 Al3 F9 Ba1 142.4(3) 4_465 . . 11_566 ?
F7 Al3 F9 Ba1 -127.6(3) . . . 3_565 ?
F7 Al3 F9 Ba1 142.4(3) . . . 1_565 ?
F7 Al3 F9 Ba1 52.4(3) 3_665 . . 1_565 ?
F7 Al3 F9 Ba1 -37.6(3) 4_465 . . 3_565 ?
F7 Al3 F9 Ba1 52.4(3) 2_575 . . 3_565 ?
F7 Al3 F9 Ba1 -127.6(3) 3_665 . . 9_566 ?
F7 Al3 F9 Ba1 -37.6(3) 3_665 . . 11_566 ?
F7 Al3 F9 Ba1 52.4(3) 4_465 . . 9_566 ?
F7 Al3 F9 Ba1 -127.6(3) 2_575 . . 11_566 ?
F7 Al3 F9 Ba1 142.4(3) 3_665 . . 3_565 ?
F7 Al3 F9 Ba1 142.4(3) 2_575 . . 9_566 ?
F8 Al3 F7 Ba1 123.9(2) . . . 11_566 ?
F8 Al3 F7 Ba1 -130.8(4) . . . 9_566 ?
F8 Al3 F7 Ba2 -11.3(6) . . . . ?
F9 Al3 F7 Ba1 -56.1(2) . . . 11_566 ?
F9 Al3 F7 Ba1 49.2(4) . . . 9_566 ?
F9 Al3 F7 Ba2 168.7(6) . . . . ?
F2 Al1 F1 Ba1 -90.000(0) 9_566 . . . ?
F2 Al1 F1 Ba1 90.000(0) . . . . ?
F2 Al1 F1 Ba2 90.000(0) 9_566 . . 15_455 ?
F2 Al1 F1 Ba2 -90.000(0) . . . 15_455 ?
F2 Al1 F3 Ba2 -90.000(0) 9_566 . . 15_455 ?
F2 Al1 F3 Ba2 90.0 . . . 15_455 ?
F2 Al1 F3 Al2 90.0 9_566 . . . ?
F2 Al1 F3 Al2 -90.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
