# 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. 
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data_f420
_database_code_depnum_ccdc_archive 'CCDC 2484442'
loop_
_audit_author_name
_audit_author_address
'Kaitong Liu'
;Xinjiang Normal University
China
;
_audit_update_record             
;
2025-09-02 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Ba F2 O4 P'
_chemical_formula_sum            'Al Ba F2 O4 P'
_chemical_formula_weight         297.29
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.0959(3)
_cell_length_b                   12.6892(7)
_cell_length_c                   6.8854(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.989(3)
_cell_angle_gamma                90
_cell_volume                     435.52(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3178
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.42
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    9.664
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.7892.
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    4.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3260
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.211
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                845
_reflns_number_total             985
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.0072(13)
_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   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.083
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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 0.45651(7) 0.69927(3) 0.31483(5) 0.01034(17) Uani 1 1 d . . . . .
P1 P 0.4326(3) 0.61015(11) 0.8085(2) 0.0061(3) Uani 1 1 d . . . . .
Al1 Al 1.000000 0.500000 0.500000 0.0062(5) Uani 1 2 d S T P . .
Al2 Al 1.000000 0.500000 1.000000 0.0070(5) Uani 1 2 d S T P . .
F2 F 0.9218(7) 0.4539(3) 0.7370(5) 0.0083(7) Uani 1 1 d . . . . .
F1 F 0.8993(7) 0.6300(3) 0.5460(5) 0.0115(7) Uani 1 1 d . . . . .
O1 O 0.4351(9) 0.7178(3) 0.7159(6) 0.0096(8) Uani 1 1 d . . . . .
O3 O 0.7063(8) 0.5892(3) 0.9433(6) 0.0105(9) Uani 1 1 d . . . . .
O4 O 0.3510(8) 0.5260(3) 0.6489(6) 0.0092(8) Uani 1 1 d . . . . .
O2 O 0.2207(8) 0.6114(3) 0.9440(6) 0.0090(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 P1 3.4320(15) 4_675 ?
Ba1 F2 2.708(3) 3_666 ?
Ba1 F1 2.628(4) . ?
Ba1 F1 2.825(3) 4_575 ?
Ba1 O1 2.807(4) 4_575 ?
Ba1 O1 2.796(4) . ?
Ba1 O1 2.865(4) 4_675 ?
Ba1 O3 3.175(4) 4_575 ?
Ba1 O4 3.305(4) . ?
Ba1 O4 3.016(4) 3_666 ?
Ba1 O2 2.816(4) 1_554 ?
Ba1 O2 2.807(4) 4_675 ?
P1 O1 1.509(4) . ?
P1 O3 1.530(4) . ?
P1 O4 1.527(4) . ?
P1 O2 1.567(4) . ?
Al1 F2 1.853(3) . ?
Al1 F2 1.853(3) 3_766 ?
Al1 F1 1.776(3) . ?
Al1 F1 1.776(3) 3_766 ?
Al1 O4 1.897(4) 3_666 ?
Al1 O4 1.897(4) 1_655 ?
Al2 F2 1.866(3) . ?
Al2 F2 1.866(3) 3_767 ?
Al2 O3 1.853(4) 3_767 ?
Al2 O3 1.853(4) . ?
Al2 O2 1.895(4) 3_667 ?
Al2 O2 1.895(4) 1_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
F2 Ba1 P1 171.74(7) 3_666 4_675 ?
F2 Ba1 F1 119.35(10) 3_666 4_575 ?
F2 Ba1 O1 91.02(11) 3_666 . ?
F2 Ba1 O1 67.97(11) 3_666 4_575 ?
F2 Ba1 O1 148.21(11) 3_666 4_675 ?
F2 Ba1 O3 109.10(11) 3_666 4_575 ?
F2 Ba1 O4 53.15(10) 3_666 . ?
F2 Ba1 O4 62.69(10) 3_666 3_666 ?
F2 Ba1 O2 55.84(11) 3_666 1_554 ?
F2 Ba1 O2 159.62(11) 3_666 4_675 ?
F1 Ba1 P1 73.92(8) . 4_675 ?
F1 Ba1 P1 55.13(8) 4_575 4_675 ?
F1 Ba1 F2 109.76(10) . 3_666 ?
F1 Ba1 F1 127.75(12) . 4_575 ?
F1 Ba1 O1 68.57(12) . . ?
F1 Ba1 O1 157.33(12) . 4_575 ?
F1 Ba1 O1 66.46(12) . 4_675 ?
F1 Ba1 O1 62.60(11) 4_575 4_675 ?
F1 Ba1 O3 117.25(11) . 4_575 ?
F1 Ba1 O3 62.71(10) 4_575 4_575 ?
F1 Ba1 O4 53.79(11) . 3_666 ?
F1 Ba1 O4 140.24(10) 4_575 3_666 ?
F1 Ba1 O4 66.38(10) . . ?
F1 Ba1 O4 163.02(10) 4_575 . ?
F1 Ba1 O2 78.42(11) . 4_675 ?
F1 Ba1 O2 124.60(11) . 1_554 ?
O1 Ba1 P1 97.23(9) . 4_675 ?
O1 Ba1 P1 111.64(9) 4_575 4_675 ?
O1 Ba1 P1 25.77(8) 4_675 4_675 ?
O1 Ba1 F1 124.24(11) . 4_575 ?
O1 Ba1 F1 65.79(11) 4_575 4_575 ?
O1 Ba1 O1 88.79(12) . 4_575 ?
O1 Ba1 O1 127.90(15) 4_575 4_675 ?
O1 Ba1 O1 114.44(14) . 4_675 ?
O1 Ba1 O3 48.40(11) 4_575 4_575 ?
O1 Ba1 O3 63.47(11) . 4_575 ?
O1 Ba1 O3 99.60(11) 4_675 4_575 ?
O1 Ba1 O4 130.59(12) 4_575 3_666 ?
O1 Ba1 O4 95.13(11) 4_675 3_666 ?
O1 Ba1 O4 132.78(11) 4_675 . ?
O1 Ba1 O4 97.79(12) 4_575 . ?
O1 Ba1 O4 94.40(11) . 3_666 ?
O1 Ba1 O4 47.42(10) . . ?
O1 Ba1 O2 73.99(12) 4_575 1_554 ?
O1 Ba1 O2 74.31(12) . 4_675 ?
O1 Ba1 O2 146.29(12) . 1_554 ?
O3 Ba1 P1 74.56(8) 4_575 4_675 ?
O3 Ba1 O4 103.62(10) 4_575 . ?
O4 Ba1 P1 116.77(8) 3_666 4_675 ?
O4 Ba1 P1 134.03(8) . 4_675 ?
O4 Ba1 O3 157.04(11) 3_666 4_575 ?
O4 Ba1 O4 53.78(13) 3_666 . ?
O2 Ba1 P1 115.91(9) 1_554 4_675 ?
O2 Ba1 P1 26.76(9) 4_675 4_675 ?
O2 Ba1 F1 61.88(11) 4_675 4_575 ?
O2 Ba1 F1 75.11(11) 1_554 4_575 ?
O2 Ba1 O1 98.85(12) 1_554 4_675 ?
O2 Ba1 O1 97.11(12) 4_675 4_575 ?
O2 Ba1 O1 52.05(12) 4_675 4_675 ?
O2 Ba1 O3 51.84(11) 4_675 4_575 ?
O2 Ba1 O3 117.83(12) 1_554 4_575 ?
O2 Ba1 O4 119.04(11) 4_675 . ?
O2 Ba1 O4 131.20(11) 4_675 3_666 ?
O2 Ba1 O4 76.71(11) 1_554 3_666 ?
O2 Ba1 O4 105.49(11) 1_554 . ?
O2 Ba1 O2 135.43(13) 4_675 1_554 ?
Ba1 P1 Ba1 68.30(3) 4_676 . ?
Ba1 P1 Ba1 84.40(3) 4_676 1_556 ?
Ba1 P1 Ba1 143.44(4) . 1_556 ?
Ba1 P1 Ba1 87.33(3) 4_576 . ?
Ba1 P1 Ba1 92.92(4) 4_576 4_676 ?
Ba1 P1 Ba1 69.66(3) 4_576 1_556 ?
O1 P1 Ba1 55.63(17) . 4_576 ?
O1 P1 Ba1 47.52(17) . 4_676 ?
O1 P1 Ba1 46.63(17) . . ?
O1 P1 Ba1 96.99(18) . 1_556 ?
O1 P1 O3 109.1(2) . . ?
O1 P1 O4 110.7(2) . . ?
O1 P1 O2 108.0(2) . . ?
O3 P1 Ba1 114.89(17) . . ?
O3 P1 Ba1 61.84(16) . 4_676 ?
O3 P1 Ba1 68.17(16) . 1_556 ?
O3 P1 Ba1 132.26(17) . 4_576 ?
O3 P1 O2 107.1(2) . . ?
O4 P1 Ba1 148.88(17) . 1_556 ?
O4 P1 Ba1 124.71(17) . 4_676 ?
O4 P1 Ba1 66.32(16) . . ?
O4 P1 Ba1 114.47(17) . 4_576 ?
O4 P1 O3 113.2(2) . . ?
O4 P1 O2 108.5(2) . . ?
O2 P1 Ba1 53.77(16) . 4_576 ?
O2 P1 Ba1 125.99(16) . 4_676 ?
O2 P1 Ba1 136.06(17) . . ?
O2 P1 Ba1 46.93(16) . 1_556 ?
Ba1 Al1 Ba1 180.0 3_666 1_655 ?
Ba1 Al1 Ba1 95.798(8) . 3_666 ?
Ba1 Al1 Ba1 84.202(8) . 1_655 ?
Ba1 Al1 Ba1 95.799(8) 3_766 1_655 ?
Ba1 Al1 Ba1 84.201(8) 3_766 3_666 ?
Ba1 Al1 Ba1 180.0 . 3_766 ?
F2 Al1 Ba1 40.67(10) . 3_666 ?
F2 Al1 Ba1 103.43(10) 3_766 3_766 ?
F2 Al1 Ba1 76.57(10) . 3_766 ?
F2 Al1 Ba1 40.67(10) 3_766 1_655 ?
F2 Al1 Ba1 139.33(10) 3_766 3_666 ?
F2 Al1 Ba1 103.43(10) . . ?
F2 Al1 Ba1 139.33(10) . 1_655 ?
F2 Al1 Ba1 76.57(10) 3_766 . ?
F2 Al1 F2 180.0 . 3_766 ?
F2 Al1 O4 94.00(17) 3_766 1_655 ?
F2 Al1 O4 86.00(17) 3_766 3_666 ?
F2 Al1 O4 86.00(17) . 1_655 ?
F2 Al1 O4 94.00(17) . 3_666 ?
F1 Al1 Ba1 109.63(11) . 3_666 ?
F1 Al1 Ba1 70.37(11) . 1_655 ?
F1 Al1 Ba1 38.58(12) . . ?
F1 Al1 Ba1 141.42(12) . 3_766 ?
F1 Al1 Ba1 38.58(12) 3_766 3_766 ?
F1 Al1 Ba1 141.42(12) 3_766 . ?
F1 Al1 Ba1 109.63(11) 3_766 1_655 ?
F1 Al1 Ba1 70.37(11) 3_766 3_666 ?
F1 Al1 F2 90.76(15) . . ?
F1 Al1 F2 89.24(15) . 3_766 ?
F1 Al1 F2 89.24(15) 3_766 . ?
F1 Al1 F2 90.76(15) 3_766 3_766 ?
F1 Al1 F1 180.0 . 3_766 ?
F1 Al1 O4 89.04(17) . 3_666 ?
F1 Al1 O4 90.96(17) . 1_655 ?
F1 Al1 O4 89.04(17) 3_766 1_655 ?
F1 Al1 O4 90.96(17) 3_766 3_666 ?
O4 Al1 Ba1 59.67(13) 1_655 1_655 ?
O4 Al1 Ba1 127.58(12) 1_655 . ?
O4 Al1 Ba1 120.33(13) 3_666 1_655 ?
O4 Al1 Ba1 120.33(13) 1_655 3_666 ?
O4 Al1 Ba1 52.42(12) 1_655 3_766 ?
O4 Al1 Ba1 127.58(12) 3_666 3_766 ?
O4 Al1 Ba1 52.42(12) 3_666 . ?
O4 Al1 Ba1 59.67(13) 3_666 3_666 ?
O4 Al1 O4 180.0 3_666 1_655 ?
Ba1 Al2 Ba1 180.0 1_656 3_666 ?
F2 Al2 Ba1 41.81(10) . 3_666 ?
F2 Al2 Ba1 138.19(10) . 1_656 ?
F2 Al2 Ba1 41.81(10) 3_767 1_656 ?
F2 Al2 Ba1 138.19(10) 3_767 3_666 ?
F2 Al2 F2 180.0 3_767 . ?
F2 Al2 O2 93.03(16) 3_767 3_667 ?
F2 Al2 O2 86.97(16) 3_767 1_655 ?
F2 Al2 O2 86.97(16) . 3_667 ?
F2 Al2 O2 93.03(16) . 1_655 ?
O3 Al2 Ba1 85.08(13) 3_767 1_656 ?
O3 Al2 Ba1 94.92(13) 3_767 3_666 ?
O3 Al2 Ba1 85.08(13) . 3_666 ?
O3 Al2 Ba1 94.92(13) . 1_656 ?
O3 Al2 F2 89.25(17) 3_767 3_767 ?
O3 Al2 F2 90.75(17) 3_767 . ?
O3 Al2 F2 90.75(17) . 3_767 ?
O3 Al2 F2 89.25(17) . . ?
O3 Al2 O3 180.0 . 3_767 ?
O3 Al2 O2 90.64(18) . 3_667 ?
O3 Al2 O2 90.64(18) 3_767 1_655 ?
O3 Al2 O2 89.36(18) 3_767 3_667 ?
O3 Al2 O2 89.36(18) . 1_655 ?
O2 Al2 Ba1 45.58(12) 3_667 3_666 ?
O2 Al2 Ba1 45.58(12) 1_655 1_656 ?
O2 Al2 Ba1 134.42(12) 3_667 1_656 ?
O2 Al2 Ba1 134.42(12) 1_655 3_666 ?
O2 Al2 O2 180.00(16) 3_667 1_655 ?
Al1 F2 Ba1 112.84(15) . 3_666 ?
Al1 F2 Al2 135.54(19) . . ?
Al2 F2 Ba1 110.84(14) . 3_666 ?
Ba1 F1 Ba1 95.70(11) . 4_676 ?
Al1 F1 Ba1 116.50(16) . . ?
Al1 F1 Ba1 146.63(18) . 4_676 ?
Ba1 O1 Ba1 118.39(15) . 4_576 ?
Ba1 O1 Ba1 127.90(15) 4_676 4_576 ?
Ba1 O1 Ba1 92.41(13) . 4_676 ?
P1 O1 Ba1 109.1(2) . 4_676 ?
P1 O1 Ba1 98.6(2) . 4_576 ?
P1 O1 Ba1 110.3(2) . . ?
P1 O3 Ba1 93.02(18) . 4_676 ?
P1 O3 Al2 146.0(3) . . ?
Al2 O3 Ba1 102.81(16) . 4_676 ?
Ba1 O4 Ba1 126.22(13) 3_666 . ?
P1 O4 Ba1 124.6(2) . 3_666 ?
P1 O4 Ba1 88.66(18) . . ?
P1 O4 Al1 126.6(3) . 1_455 ?
Al1 O4 Ba1 97.68(15) 1_455 3_666 ?
Al1 O4 Ba1 90.64(15) 1_455 . ?
Ba1 O2 Ba1 91.99(12) 4_576 1_556 ?
P1 O2 Ba1 109.1(2) . 1_556 ?
P1 O2 Ba1 99.47(19) . 4_576 ?
P1 O2 Al2 128.7(2) . 1_455 ?
Al2 O2 Ba1 105.69(17) 1_455 1_556 ?
Al2 O2 Ba1 115.91(18) 1_455 4_576 ?

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 P1 O1 Ba1 -124.7(2) 4_576 . . . ?
Ba1 P1 O1 Ba1 175.89(14) 1_556 . . . ?
Ba1 P1 O1 Ba1 124.7(2) . . . 4_576 ?
Ba1 P1 O1 Ba1 75.79(16) 1_556 . . 4_676 ?
Ba1 P1 O1 Ba1 -135.2(2) 4_676 . . 4_576 ?
Ba1 P1 O1 Ba1 -59.45(13) 1_556 . . 4_576 ?
Ba1 P1 O1 Ba1 135.2(2) 4_576 . . 4_676 ?
Ba1 P1 O1 Ba1 -100.1(2) . . . 4_676 ?
Ba1 P1 O1 Ba1 100.1(2) 4_676 . . . ?
Ba1 P1 O3 Ba1 44.72(15) . . . 4_676 ?
Ba1 P1 O3 Ba1 -65.9(2) 4_576 . . 4_676 ?
Ba1 P1 O3 Ba1 -95.46(10) 1_556 . . 4_676 ?
Ba1 P1 O3 Al2 -73.7(5) . . . . ?
Ba1 P1 O3 Al2 175.7(3) 4_576 . . . ?
Ba1 P1 O3 Al2 146.2(5) 1_556 . . . ?
Ba1 P1 O3 Al2 -118.4(5) 4_676 . . . ?
Ba1 P1 O4 Ba1 -150.22(14) 4_576 . . 3_666 ?
Ba1 P1 O4 Ba1 -59.4(4) 1_556 . . 3_666 ?
Ba1 P1 O4 Ba1 75.20(12) 4_576 . . . ?
Ba1 P1 O4 Ba1 134.6(3) . . . 3_666 ?
Ba1 P1 O4 Ba1 -37.35(18) 4_676 . . . ?
Ba1 P1 O4 Ba1 166.1(2) 1_556 . . . ?
Ba1 P1 O4 Ba1 97.2(2) 4_676 . . 3_666 ?
Ba1 P1 O4 Al1 -89.8(3) . . . 1_455 ?
Ba1 P1 O4 Al1 -127.2(2) 4_676 . . 1_455 ?
Ba1 P1 O4 Al1 76.2(5) 1_556 . . 1_455 ?
Ba1 P1 O4 Al1 -14.6(4) 4_576 . . 1_455 ?
Ba1 P1 O2 Ba1 -95.45(18) 4_576 . . 1_556 ?
Ba1 P1 O2 Ba1 95.45(18) 1_556 . . 4_576 ?
Ba1 P1 O2 Ba1 63.0(2) 4_676 . . 4_576 ?
Ba1 P1 O2 Ba1 -127.92(16) . . . 1_556 ?
Ba1 P1 O2 Ba1 -32.5(3) 4_676 . . 1_556 ?
Ba1 P1 O2 Ba1 -32.5(3) . . . 4_576 ?
Ba1 P1 O2 Al2 134.5(4) 4_576 . . 1_455 ?
Ba1 P1 O2 Al2 102.0(3) . . . 1_455 ?
Ba1 P1 O2 Al2 -162.50(18) 4_676 . . 1_455 ?
Ba1 P1 O2 Al2 -130.0(4) 1_556 . . 1_455 ?
Ba1 Al1 F2 Ba1 83.19(12) . . . 3_666 ?
Ba1 Al1 F2 Ba1 -96.81(12) 3_766 . . 3_666 ?
Ba1 Al1 F2 Ba1 180.000(0) 1_655 . . 3_666 ?
Ba1 Al1 F2 Al2 -85.4(3) . . . . ?
Ba1 Al1 F2 Al2 -168.6(4) 3_666 . . . ?
Ba1 Al1 F2 Al2 11.4(4) 1_655 . . . ?
Ba1 Al1 F2 Al2 94.6(3) 3_766 . . . ?
Ba1 Al1 F1 Ba1 89.4(3) 3_666 . . 4_676 ?
Ba1 Al1 F1 Ba1 163.5(4) . . . 4_676 ?
Ba1 Al1 F1 Ba1 -74.03(16) 3_666 . . . ?
Ba1 Al1 F1 Ba1 105.97(16) 1_655 . . . ?
Ba1 Al1 F1 Ba1 -90.6(3) 1_655 . . 4_676 ?
Ba1 Al1 F1 Ba1 -16.5(4) 3_766 . . 4_676 ?
Ba1 Al1 F1 Ba1 180.001(1) 3_766 . . . ?
Ba1 Al2 F2 Ba1 180.000(0) 1_656 . . 3_666 ?
Ba1 Al2 F2 Al1 168.8(4) 3_666 . . . ?
Ba1 Al2 F2 Al1 -11.2(4) 1_656 . . . ?
Ba1 Al2 O3 Ba1 -132.55(11) 3_666 . . 4_676 ?
Ba1 Al2 O3 Ba1 47.45(11) 1_656 . . 4_676 ?
Ba1 Al2 O3 P1 -16.8(5) 3_666 . . . ?
Ba1 Al2 O3 P1 163.2(5) 1_656 . . . ?
F2 Al1 F1 Ba1 -127.4(3) 3_766 . . 4_676 ?
F2 Al1 F1 Ba1 52.6(3) . . . 4_676 ?
F2 Al1 F1 Ba1 -110.85(17) . . . . ?
F2 Al1 F1 Ba1 69.15(17) 3_766 . . . ?
F2 Al2 O3 Ba1 -90.88(15) . . . 4_676 ?
F2 Al2 O3 Ba1 89.12(15) 3_767 . . 4_676 ?
F2 Al2 O3 P1 24.8(5) . . . . ?
F2 Al2 O3 P1 -155.2(5) 3_767 . . . ?
F1 Al1 F2 Ba1 -60.00(17) 3_766 . . 3_666 ?
F1 Al1 F2 Ba1 120.00(17) . . . 3_666 ?
F1 Al1 F2 Al2 131.4(3) 3_766 . . . ?
F1 Al1 F2 Al2 -48.6(3) . . . . ?
O1 P1 O3 Ba1 -5.4(2) . . . 4_676 ?
O1 P1 O3 Al2 -123.8(5) . . . . ?
O1 P1 O4 Ba1 14.6(2) . . . . ?
O1 P1 O4 Ba1 149.2(2) . . . 3_666 ?
O1 P1 O4 Al1 -75.2(4) . . . 1_455 ?
O1 P1 O2 Ba1 12.9(3) . . . 4_576 ?
O1 P1 O2 Ba1 -82.6(2) . . . 1_556 ?
O1 P1 O2 Al2 147.4(3) . . . 1_455 ?
O3 P1 O1 Ba1 106.6(2) . . . . ?
O3 P1 O1 Ba1 -128.7(2) . . . 4_576 ?
O3 P1 O1 Ba1 6.5(3) . . . 4_676 ?
O3 P1 O4 Ba1 -108.2(2) . . . . ?
O3 P1 O4 Ba1 26.4(3) . . . 3_666 ?
O3 P1 O4 Al1 162.0(3) . . . 1_455 ?
O3 P1 O2 Ba1 34.8(3) . . . 1_556 ?
O3 P1 O2 Ba1 130.27(19) . . . 4_576 ?
O3 P1 O2 Al2 -95.2(3) . . . 1_455 ?
O3 Al2 F2 Ba1 96.54(17) 3_767 . . 3_666 ?
O3 Al2 F2 Ba1 -83.46(17) . . . 3_666 ?
O3 Al2 F2 Al1 -94.7(3) 3_767 . . . ?
O3 Al2 F2 Al1 85.3(3) . . . . ?
O4 P1 O1 Ba1 -118.6(2) . . . 4_676 ?
O4 P1 O1 Ba1 -18.5(3) . . . . ?
O4 P1 O1 Ba1 106.1(2) . . . 4_576 ?
O4 P1 O3 Ba1 118.3(2) . . . 4_676 ?
O4 P1 O3 Al2 -0.1(6) . . . . ?
O4 P1 O2 Ba1 157.3(2) . . . 1_556 ?
O4 P1 O2 Ba1 -107.2(2) . . . 4_576 ?
O4 P1 O2 Al2 27.3(4) . . . 1_455 ?
O4 Al1 F2 Ba1 30.91(17) 3_666 . . 3_666 ?
O4 Al1 F2 Ba1 -149.09(17) 1_655 . . 3_666 ?
O4 Al1 F2 Al2 42.3(3) 1_655 . . . ?
O4 Al1 F2 Al2 -137.7(3) 3_666 . . . ?
O4 Al1 F1 Ba1 -33.4(3) 1_655 . . 4_676 ?
O4 Al1 F1 Ba1 146.6(3) 3_666 . . 4_676 ?
O4 Al1 F1 Ba1 -16.86(18) 3_666 . . . ?
O4 Al1 F1 Ba1 163.14(18) 1_655 . . . ?
O2 P1 O1 Ba1 122.7(2) . . . 4_676 ?
O2 P1 O1 Ba1 -137.2(2) . . . . ?
O2 P1 O1 Ba1 -12.6(2) . . . 4_576 ?
O2 P1 O3 Ba1 -122.17(19) . . . 4_676 ?
O2 P1 O3 Al2 119.5(5) . . . . ?
O2 P1 O4 Ba1 133.02(18) . . . . ?
O2 P1 O4 Ba1 -92.4(3) . . . 3_666 ?
O2 P1 O4 Al1 43.2(4) . . . 1_455 ?
O2 Al2 F2 Ba1 7.22(17) 3_667 . . 3_666 ?
O2 Al2 F2 Ba1 -172.78(17) 1_655 . . 3_666 ?
O2 Al2 F2 Al1 -4.0(3) 1_655 . . . ?
O2 Al2 F2 Al1 176.0(3) 3_667 . . . ?
O2 Al2 O3 Ba1 2.16(16) 1_655 . . 4_676 ?
O2 Al2 O3 Ba1 -177.84(16) 3_667 . . 4_676 ?
O2 Al2 O3 P1 -62.1(5) 3_667 . . . ?
O2 Al2 O3 P1 117.9(5) 1_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
