# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

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

data_1_pl
_database_code_depnum_ccdc_archive 'CCDC 2518123'
loop_
_audit_author_name
_audit_author_address
'Xueying Zhang'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba F2 I4 O12 Sn'
_chemical_formula_sum            'Ba F2 I4 O12 Sn'
_chemical_formula_weight         993.63
_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'
I I -0.4742 1.8119 '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'
Sn Sn -0.6537 1.4246 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.4425(13)
_cell_length_b                   5.2898(5)
_cell_length_c                   18.1768(12)
_cell_angle_alpha                90
_cell_angle_beta                 112.868(6)
_cell_angle_gamma                90
_cell_volume                     1279.52(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    114
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      360
_cell_measurement_theta_min      90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.747
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    5.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4620
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         4.146
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1037
_reflns_number_total             1126
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       0.00228(8)
_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   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.050
_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)+(0.0269P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0543
_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
I1 I 0.30078(3) 0.82026(7) 0.83804(2) 0.01008(16) Uani 1 1 d . . . . .
I2 I 0.63526(3) 0.91371(7) 0.92669(2) 0.01074(16) Uani 1 1 d . . . . .
Sn1 Sn 0.500000 0.500000 1.000000 0.00846(18) Uani 1 2 d S . P . .
F1 F 0.4889(3) 0.6425(6) 1.09612(18) 0.0159(8) Uani 1 1 d . . . . .
O5 O 0.1798(3) 0.6888(8) 0.8207(2) 0.0150(9) Uani 1 1 d . . . . .
O3 O 0.5773(3) 0.8132(7) 0.9965(2) 0.0139(10) Uani 1 1 d . . . . .
O6 O 0.3635(3) 0.6633(8) 0.9350(2) 0.0155(10) Uani 1 1 d . . . . .
O1 O 0.6996(4) 0.6323(8) 0.9191(3) 0.0203(10) Uani 1 1 d . . . . .
O4 O 0.3317(3) 0.6145(8) 0.7727(2) 0.0185(10) Uani 1 1 d . . . . .
O2 O 0.5257(3) 0.8920(8) 0.8361(2) 0.0187(10) Uani 1 1 d . . . . .
Ba1 Ba 0.000000 1.93308(10) 0.750000 0.01158(17) 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
I1 O5 1.791(4) . ?
I1 O6 1.838(4) . ?
I1 O4 1.791(4) . ?
I2 O3 1.849(4) . ?
I2 O1 1.788(4) . ?
I2 O2 1.790(4) . ?
I2 Ba1 3.9647(5) 3_535 ?
Sn1 F1 1.966(3) . ?
Sn1 F1 1.966(3) 5_667 ?
Sn1 O3 2.013(4) . ?
Sn1 O3 2.013(4) 5_667 ?
Sn1 O6 2.054(4) 5_667 ?
Sn1 O6 2.054(4) . ?
F1 Ba1 2.768(3) 7_577 ?
O5 Ba1 2.733(4) 1_545 ?
O4 Ba1 2.789(4) 3_535 ?
O2 Ba1 2.834(4) 3_535 ?
O2 Ba1 3.214(4) 3_545 ?

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
O5 I1 O6 94.40(19) . . ?
O4 I1 O5 97.2(2) . . ?
O4 I1 O6 101.81(18) . . ?
O3 I2 Ba1 99.18(13) . 3_535 ?
O1 I2 O3 101.59(19) . . ?
O1 I2 O2 100.1(2) . . ?
O1 I2 Ba1 60.73(15) . 3_535 ?
O2 I2 O3 97.9(2) . . ?
O2 I2 Ba1 39.87(14) . 3_535 ?
F1 Sn1 F1 180.0 . 5_667 ?
F1 Sn1 O3 87.14(15) . . ?
F1 Sn1 O3 87.14(15) 5_667 5_667 ?
F1 Sn1 O3 92.86(15) 5_667 . ?
F1 Sn1 O3 92.86(15) . 5_667 ?
F1 Sn1 O6 92.41(15) . 5_667 ?
F1 Sn1 O6 87.59(15) 5_667 5_667 ?
F1 Sn1 O6 92.41(15) 5_667 . ?
F1 Sn1 O6 87.59(15) . . ?
O3 Sn1 O3 180.0 . 5_667 ?
O3 Sn1 O6 86.81(18) . 5_667 ?
O3 Sn1 O6 86.81(18) 5_667 . ?
O3 Sn1 O6 93.19(18) 5_667 5_667 ?
O3 Sn1 O6 93.19(18) . . ?
O6 Sn1 O6 180.0 5_667 . ?
Sn1 F1 Ba1 148.21(16) . 7_577 ?
I1 O5 Ba1 125.65(19) . 1_545 ?
I2 O3 Sn1 131.5(2) . . ?
I1 O6 Sn1 138.3(2) . . ?
I1 O4 Ba1 139.8(2) . 3_535 ?
I2 O2 Ba1 116.2(2) . 3_535 ?
I2 O2 Ba1 106.50(18) . 3_545 ?
Ba1 O2 Ba1 121.88(13) 3_535 3_545 ?
I2 Ba1 I2 100.226(17) 3_465 4_566 ?
F1 Ba1 I2 136.73(7) 7_577 4_566 ?
F1 Ba1 I2 136.73(7) 8_475 3_465 ?
F1 Ba1 I2 57.12(7) 8_475 4_566 ?
F1 Ba1 I2 57.12(7) 7_577 3_465 ?
F1 Ba1 F1 163.38(14) 8_475 7_577 ?
F1 Ba1 O4 67.16(11) 7_577 3_465 ?
F1 Ba1 O4 119.18(11) 8_475 3_465 ?
F1 Ba1 O4 119.18(12) 7_577 4_566 ?
F1 Ba1 O4 67.16(11) 8_475 4_566 ?
F1 Ba1 O2 55.15(10) 8_475 4_556 ?
F1 Ba1 O2 128.75(11) 7_577 4_566 ?
F1 Ba1 O2 55.15(10) 7_577 3_455 ?
F1 Ba1 O2 67.77(11) 8_475 4_566 ?
F1 Ba1 O2 108.30(10) 7_577 4_556 ?
F1 Ba1 O2 128.75(11) 8_475 3_465 ?
F1 Ba1 O2 108.30(10) 8_475 3_455 ?
F1 Ba1 O2 67.77(11) 7_577 3_465 ?
O5 Ba1 I2 139.74(8) 2_566 3_465 ?
O5 Ba1 I2 80.98(9) 1_565 3_465 ?
O5 Ba1 I2 80.98(8) 2_566 4_566 ?
O5 Ba1 I2 139.74(8) 1_565 4_566 ?
O5 Ba1 F1 94.50(11) 2_566 7_577 ?
O5 Ba1 F1 94.50(11) 1_565 8_475 ?
O5 Ba1 F1 77.58(11) 2_566 8_475 ?
O5 Ba1 F1 77.58(11) 1_565 7_577 ?
O5 Ba1 O5 123.58(17) 2_566 1_565 ?
O5 Ba1 O4 60.59(12) 2_566 3_465 ?
O5 Ba1 O4 144.73(11) 2_566 4_566 ?
O5 Ba1 O4 60.59(12) 1_565 4_566 ?
O5 Ba1 O4 144.73(11) 1_565 3_465 ?
O5 Ba1 O2 124.13(13) 2_566 3_465 ?
O5 Ba1 O2 104.41(12) 2_566 4_566 ?
O5 Ba1 O2 104.41(12) 1_565 3_465 ?
O5 Ba1 O2 73.54(12) 1_565 4_556 ?
O5 Ba1 O2 124.13(13) 1_565 4_566 ?
O5 Ba1 O2 56.04(12) 2_566 4_556 ?
O5 Ba1 O2 73.54(12) 2_566 3_455 ?
O5 Ba1 O2 56.04(12) 1_565 3_455 ?
O4 Ba1 I2 80.96(9) 4_566 4_566 ?
O4 Ba1 I2 73.49(9) 3_465 4_566 ?
O4 Ba1 I2 80.96(9) 3_465 3_465 ?
O4 Ba1 I2 73.49(9) 4_566 3_465 ?
O4 Ba1 O4 139.74(19) 4_566 3_465 ?
O4 Ba1 O2 81.52(13) 4_566 3_465 ?
O4 Ba1 O2 115.88(12) 4_566 3_455 ?
O4 Ba1 O2 100.17(12) 3_465 3_455 ?
O4 Ba1 O2 115.88(12) 3_465 4_556 ?
O4 Ba1 O2 63.75(13) 4_566 4_566 ?
O4 Ba1 O2 81.52(13) 3_465 4_566 ?
O4 Ba1 O2 63.75(13) 3_465 3_465 ?
O4 Ba1 O2 100.17(12) 4_566 4_556 ?
O2 Ba1 I2 104.43(7) 4_556 4_566 ?
O2 Ba1 I2 153.24(8) 4_556 3_465 ?
O2 Ba1 I2 79.38(8) 4_566 3_465 ?
O2 Ba1 I2 23.89(9) 4_566 4_566 ?
O2 Ba1 I2 23.89(9) 3_465 3_465 ?
O2 Ba1 I2 153.24(8) 3_455 4_566 ?
O2 Ba1 I2 104.43(7) 3_455 3_465 ?
O2 Ba1 I2 79.38(8) 3_465 4_566 ?
O2 Ba1 O2 121.88(13) 3_465 3_455 ?
O2 Ba1 O2 54.11(14) 4_556 3_455 ?
O2 Ba1 O2 176.00(8) 3_465 4_556 ?
O2 Ba1 O2 62.12(16) 3_465 4_566 ?
O2 Ba1 O2 121.88(13) 4_566 4_556 ?
O2 Ba1 O2 176.00(8) 4_566 3_455 ?

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
O5 I1 O6 Sn1 143.6(3) . . . . ?
O5 I1 O4 Ba1 -157.4(3) . . . 3_535 ?
O3 I2 O2 Ba1 -94.9(2) . . . 3_535 ?
O3 I2 O2 Ba1 125.67(17) . . . 3_545 ?
O6 I1 O5 Ba1 142.7(2) . . . 1_545 ?
O6 I1 O4 Ba1 -61.4(3) . . . 3_535 ?
O1 I2 O3 Sn1 -46.5(4) . . . . ?
O1 I2 O2 Ba1 -130.98(18) . . . 3_545 ?
O1 I2 O2 Ba1 8.5(2) . . . 3_535 ?
O4 I1 O5 Ba1 -114.8(2) . . . 1_545 ?
O4 I1 O6 Sn1 45.3(4) . . . . ?
O2 I2 O3 Sn1 55.7(3) . . . . ?
Ba1 I2 O3 Sn1 15.3(3) 3_535 . . . ?
Ba1 I2 O2 Ba1 -139.5(3) 3_535 . . 3_545 ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2518124'
loop_
_audit_author_name
_audit_author_address
'Xueying Zhang'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba1 I6 O18 Sn1'
_chemical_formula_sum            'Ba I6 O18 Sn'
_chemical_formula_weight         1305.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn Ba I O'
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'
I I -0.4742 1.8119 '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'
Sn Sn -0.6537 1.4246 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   11.0257(13)
_cell_length_b                   11.0257(13)
_cell_length_c                   11.101(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1168.7(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    295.3(4)
_cell_measurement_theta_max      29.4890
_cell_measurement_theta_min      4.2170
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.014
_exptl_absorpt_coefficient_mu    16.101
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    5.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 10 -3 0.0180
10 -10 -11 0.9260
-5 -10 3 0.0180
-10 10 11 0.8506
8 7 0 0.0180
10 -10 -10 0.9260
-8 -7 0 0.0180
-10 10 10 0.8506
10 4 4 0.0180
10 -10 -10 0.9260
-10 -4 -4 0.0180
-10 10 10 0.8506
12 1 7 0.0180
10 -10 -10 0.9260
-12 -1 -7 0.0180
-10 10 10 0.8506
12 -3 10 0.0180
10 -10 -10 0.9260
-12 3 -10 0.0180
-10 10 10 0.8506
11 -6 11 0.0180
10 -10 -10 0.9260
-11 6 -11 0.0180
-10 10 10 0.8506
9 -9 12 0.0180
10 -10 -10 0.9260
-9 9 -12 0.0180
-10 10 10 0.8506
6 -11 11 0.0180
10 -10 -10 0.9260
-6 11 -11 0.0180
-10 10 10 0.8506
2 -12 9 0.0180
10 -10 -10 0.9260
-2 12 -9 0.0180
-10 10 10 0.8506
-2 -11 7 0.0180
10 -10 -10 0.9260
2 11 -7 0.0180
-10 10 10 0.8506
-5 -10 3 0.0180
10 -10 -10 0.9260
5 10 -3 0.0180
-10 10 10 0.8506
-8 -7 0 0.0180
10 -10 -11 0.9260
8 7 0 0.0180
-10 10 11 0.8506
-11 -4 -4 0.0180
10 -10 -11 0.9260
11 4 4 0.0180
-10 10 11 0.8506
-12 0 -7 0.0180
10 -10 -11 0.9260
12 0 7 0.0180
-10 10 11 0.8506
-12 3 -9 0.0180
10 -10 -11 0.9260
12 -3 9 0.0180
-10 10 11 0.8506
-11 7 -11 0.0180
10 -10 -11 0.9260
11 -7 11 0.0180
-10 10 11 0.8506
-9 9 -12 0.0180
10 -10 -11 0.9260
9 -9 12 0.0180
-10 10 11 0.8506
-6 11 -11 0.0180
10 -10 -11 0.9260
6 -11 11 0.0180
-10 10 11 0.8506
-2 12 -9 0.0180
10 -10 -11 0.9260
2 -12 9 0.0180
-10 10 11 0.8506
1 11 -7 0.0180
10 -10 -11 0.9260
-1 -11 7 0.0180
-10 10 11 0.8506

_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0224 9.8991 -3.2785 0.2326 0.9725 -0.0093
9.9119 -10.0470 -10.5082 0.0010 0.0093 1.0000
-5.0224 -9.8991 3.2785 -0.2326 -0.9725 0.0093
-9.9119 10.0470 10.5082 -0.0010 -0.0093 -1.0000
8.1298 7.3841 0.3253 -0.0793 0.9968 -0.0092
9.9369 -10.0746 -10.4742 -0.0019 0.0090 1.0000
-8.1298 -7.3841 -0.3253 0.0793 -0.9968 0.0092
-9.9369 10.0746 10.4742 0.0019 -0.0090 -1.0000
10.4326 4.1555 3.9067 -0.3835 0.9235 -0.0090
9.9531 -10.1073 -10.4424 -0.0046 0.0079 1.0000
-10.4326 -4.1555 -3.9067 0.3835 -0.9235 0.0090
-9.9531 10.1073 10.4424 0.0046 -0.0079 -1.0000
11.7053 0.5292 7.1151 -0.6501 0.7598 -0.0089
9.9590 -10.1418 -10.4157 -0.0068 0.0059 1.0000
-11.7053 -0.5292 -7.1151 0.6501 -0.7598 0.0089
-9.9590 10.1418 10.4157 0.0068 -0.0059 -1.0000
11.8234 -3.1398 9.6365 -0.8531 0.5217 -0.0088
9.9538 -10.1748 -10.3969 -0.0082 0.0034 1.0000
-11.8234 3.1398 -9.6365 0.8531 -0.5217 0.0088
-9.9538 10.1748 10.3969 0.0082 -0.0034 -1.0000
10.7752 -6.4923 11.2240 -0.9725 0.2326 -0.0087
9.9382 -10.2030 -10.3878 -0.0089 0.0005 1.0000
-10.7752 6.4923 -11.2240 0.9725 -0.2326 0.0087
-9.9382 10.2030 10.3878 0.0089 -0.0005 -1.0000
8.6635 -9.2002 11.7223 -0.9968 -0.0793 -0.0087
9.9136 -10.2237 -10.3892 -0.0086 -0.0024 1.0000
-8.6635 9.2002 -11.7223 0.9968 0.0793 0.0087
-9.9136 10.2237 10.3892 0.0086 0.0024 -1.0000
5.6948 -10.9985 11.0826 -0.9235 -0.3835 -0.0088
9.8825 -10.2349 -10.4010 -0.0074 -0.0051 1.0000
-5.6948 10.9985 -11.0826 0.9235 0.3835 0.0088
-9.8825 10.2349 10.4010 0.0074 0.0051 -1.0000
2.1598 -11.7110 9.3674 -0.7598 -0.6501 -0.0088
9.8479 -10.2354 -10.4221 -0.0054 -0.0072 1.0000
-2.1598 11.7110 -9.3674 0.7598 0.6501 0.0088
-9.8479 10.2354 10.4221 0.0054 0.0072 -1.0000
-1.5954 -11.2680 6.7448 -0.5217 -0.8531 -0.0090
9.8132 -10.2252 -10.4504 -0.0029 -0.0087 1.0000
1.5954 11.2680 -6.7448 0.5217 0.8531 0.0090
-9.8132 10.2252 10.4504 0.0029 0.0087 -1.0000
-5.2034 -9.7129 3.4714 -0.2326 -0.9725 -0.0091
9.7817 -10.2053 -10.4831 -0.0001 -0.0093 1.0000
5.2034 9.7129 -3.4714 0.2326 0.9725 0.0091
-9.7817 10.2053 10.4831 0.0001 0.0093 -1.0000
-8.3108 -7.1980 -0.1324 0.0793 -0.9968 -0.0092
9.7567 -10.1777 -10.5171 0.0028 -0.0090 1.0000
8.3108 7.1980 0.1324 -0.0793 0.9968 0.0092
-9.7567 10.1777 10.5171 -0.0028 0.0090 -1.0000
-10.6136 -3.9694 -3.7138 0.3835 -0.9235 -0.0094
9.7405 -10.1451 -10.5489 0.0055 -0.0079 1.0000
10.6136 3.9694 3.7138 -0.3835 0.9235 0.0094
-9.7405 10.1451 10.5489 -0.0055 0.0079 -1.0000
-11.8863 -0.3431 -6.9222 0.6501 -0.7598 -0.0095
9.7346 -10.1105 -10.5756 0.0077 -0.0059 1.0000
11.8863 0.3431 6.9222 -0.6501 0.7598 0.0095
-9.7346 10.1105 10.5756 -0.0077 0.0059 -1.0000
-12.0044 3.3259 -9.4436 0.8531 -0.5217 -0.0096
9.7398 -10.0776 -10.5944 0.0092 -0.0034 1.0000
12.0044 -3.3259 9.4436 -0.8531 0.5217 0.0096
-9.7398 10.0776 10.5944 -0.0092 0.0034 -1.0000
-10.9562 6.6785 -11.0311 0.9725 -0.2326 -0.0096
9.7554 -10.0493 -10.6035 0.0098 -0.0005 1.0000
10.9562 -6.6785 11.0311 -0.9725 0.2326 0.0096
-9.7554 10.0493 10.6035 -0.0098 0.0005 -1.0000
-8.8445 9.3864 -11.5294 0.9968 0.0793 -0.0096
9.7800 -10.0286 -10.6021 0.0095 0.0024 1.0000
8.8445 -9.3864 11.5294 -0.9968 -0.0793 0.0096
-9.7800 10.0286 10.6021 -0.0095 -0.0024 -1.0000
-5.8758 11.1846 -10.8896 0.9235 0.3835 -0.0096
9.8111 -10.0175 -10.5903 0.0083 0.0051 1.0000
5.8758 -11.1846 10.8896 -0.9235 -0.3835 0.0096
-9.8111 10.0175 10.5903 -0.0083 -0.0051 -1.0000
-2.3408 11.8971 -9.1745 0.7598 0.6501 -0.0095
9.8457 -10.0169 -10.5692 0.0064 0.0072 1.0000
2.3408 -11.8971 9.1745 -0.7598 -0.6501 0.0095
-9.8457 10.0169 10.5692 -0.0064 -0.0072 -1.0000
1.4144 11.4541 -6.5519 0.5217 0.8531 -0.0094
9.8804 -10.0271 -10.5409 0.0038 0.0087 1.0000
-1.4144 -11.4541 6.5519 -0.5217 -0.8531 0.0094
-9.8804 10.0271 10.5409 -0.0038 -0.0087 -1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2111
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.696
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.3(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   6.00   1.00   11.63    --   13.16 -84.00-111.00   38
  2  ω    -25.00  75.00   1.00   11.63    --   13.16  23.00-153.00  100
  3  ω     35.00 101.00   1.00   11.63    --   13.16 178.00   0.00   66
  4  ω    -27.00  38.00   1.00   11.63    --  -13.94  57.00  90.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0277911000
_diffrn_orient_matrix_UB_12      0.0219355000
_diffrn_orient_matrix_UB_13      -0.0472800000
_diffrn_orient_matrix_UB_21      0.0637267000
_diffrn_orient_matrix_UB_22      0.0649577000
_diffrn_orient_matrix_UB_23      -0.0028839000
_diffrn_orient_matrix_UB_31      0.0265454000
_diffrn_orient_matrix_UB_32      -0.0285803000
_diffrn_orient_matrix_UB_33      -0.0427949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                403
_reflns_number_total             449
_reflns_odcompleteness_completeness 96.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.00163(9)
_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   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.068
_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)+(0.0208P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0551
_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 0.666667 0.333333 0.333333 0.0110(3) Uani 1 6 d S T P . .
I1 I 0.37402(5) 0.44416(5) 0.37963(4) 0.0105(3) Uani 1 1 d . . . . .
Sn1 Sn 0.333333 0.666667 0.166667 0.0108(3) Uani 1 6 d S T P . .
O1 O 0.5077(5) 0.4613(5) 0.2784(4) 0.0164(12) Uani 1 1 d . . . . .
O2 O 0.4681(5) 0.6039(5) 0.4657(5) 0.0156(12) Uani 1 1 d . . . . .
O3 O 0.2779(5) 0.4924(5) 0.2709(4) 0.0121(11) 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 O1 2.811(5) 16_655 ?
Ba1 O1 2.811(5) 3_665 ?
Ba1 O1 2.811(5) 2_655 ?
Ba1 O1 2.811(5) 17 ?
Ba1 O1 2.811(5) 18_545 ?
Ba1 O1 2.811(5) . ?
Ba1 O2 2.948(5) 11_556 ?
Ba1 O2 2.948(5) 8_654 ?
Ba1 O2 2.948(5) 12_656 ?
Ba1 O2 2.948(5) 10_666 ?
Ba1 O2 2.948(5) 9_554 ?
Ba1 O2 2.948(5) 7_544 ?
I1 O1 1.787(5) . ?
I1 O2 1.807(5) . ?
I1 O3 1.851(5) . ?
Sn1 O3 2.057(5) . ?
Sn1 O3 2.057(5) 15 ?
Sn1 O3 2.057(5) 13_565 ?
Sn1 O3 2.057(5) 3_565 ?
Sn1 O3 2.057(5) 14_455 ?
Sn1 O3 2.057(5) 2_665 ?

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
O1 Ba1 O1 64.57(7) 16_655 2_655 ?
O1 Ba1 O1 115.43(7) 18_545 17 ?
O1 Ba1 O1 64.57(7) 18_545 . ?
O1 Ba1 O1 64.57(7) 3_665 17 ?
O1 Ba1 O1 115.43(7) 2_655 . ?
O1 Ba1 O1 115.42(7) 3_665 . ?
O1 Ba1 O1 115.43(7) 16_655 18_545 ?
O1 Ba1 O1 64.58(7) 16_655 3_665 ?
O1 Ba1 O1 64.58(7) 2_655 18_545 ?
O1 Ba1 O1 180.00(14) 16_655 . ?
O1 Ba1 O1 180.0 3_665 18_545 ?
O1 Ba1 O1 115.42(7) 2_655 3_665 ?
O1 Ba1 O1 115.43(7) 16_655 17 ?
O1 Ba1 O1 180.0 2_655 17 ?
O1 Ba1 O1 64.58(7) 17 . ?
O1 Ba1 O2 117.87(13) . 7_544 ?
O1 Ba1 O2 62.13(13) 3_665 12_656 ?
O1 Ba1 O2 66.41(14) 2_655 7_544 ?
O1 Ba1 O2 55.95(15) 2_655 9_554 ?
O1 Ba1 O2 113.59(14) . 12_656 ?
O1 Ba1 O2 62.13(13) 18_545 9_554 ?
O1 Ba1 O2 117.87(13) 16_655 10_666 ?
O1 Ba1 O2 66.41(14) . 9_554 ?
O1 Ba1 O2 117.87(13) 18_545 12_656 ?
O1 Ba1 O2 117.87(13) 2_655 8_654 ?
O1 Ba1 O2 66.41(14) 3_665 8_654 ?
O1 Ba1 O2 113.59(14) 18_545 8_654 ?
O1 Ba1 O2 62.13(13) 17 8_654 ?
O1 Ba1 O2 55.95(15) . 8_654 ?
O1 Ba1 O2 124.05(15) 2_655 12_656 ?
O1 Ba1 O2 55.95(15) 16_655 11_556 ?
O1 Ba1 O2 124.05(15) 18_545 7_544 ?
O1 Ba1 O2 62.13(13) 2_655 11_556 ?
O1 Ba1 O2 124.05(15) 3_665 10_666 ?
O1 Ba1 O2 113.59(14) 3_665 11_556 ?
O1 Ba1 O2 62.13(13) 16_655 7_544 ?
O1 Ba1 O2 66.41(14) 18_545 11_556 ?
O1 Ba1 O2 113.59(14) 16_655 9_554 ?
O1 Ba1 O2 117.87(13) 17 11_556 ?
O1 Ba1 O2 55.95(15) 17 12_656 ?
O1 Ba1 O2 124.05(15) . 11_556 ?
O1 Ba1 O2 117.87(13) 3_665 9_554 ?
O1 Ba1 O2 113.59(14) 2_655 10_666 ?
O1 Ba1 O2 55.95(15) 3_665 7_544 ?
O1 Ba1 O2 55.95(15) 18_545 10_666 ?
O1 Ba1 O2 124.05(15) 17 9_554 ?
O1 Ba1 O2 62.13(13) . 10_666 ?
O1 Ba1 O2 66.41(14) 17 10_666 ?
O1 Ba1 O2 113.59(14) 17 7_544 ?
O1 Ba1 O2 124.05(15) 16_655 8_654 ?
O1 Ba1 O2 66.41(14) 16_655 12_656 ?
O2 Ba1 O2 111.00(16) 12_656 8_654 ?
O2 Ba1 O2 111.00(16) 12_656 7_544 ?
O2 Ba1 O2 69.00(16) 11_556 12_656 ?
O2 Ba1 O2 68.99(16) 7_544 9_554 ?
O2 Ba1 O2 111.01(16) 8_654 10_666 ?
O2 Ba1 O2 111.01(16) 9_554 10_666 ?
O2 Ba1 O2 111.00(16) 11_556 7_544 ?
O2 Ba1 O2 68.99(16) 7_544 8_654 ?
O2 Ba1 O2 180.0 7_544 10_666 ?
O2 Ba1 O2 69.00(16) 12_656 10_666 ?
O2 Ba1 O2 180.0 11_556 8_654 ?
O2 Ba1 O2 68.99(16) 9_554 8_654 ?
O2 Ba1 O2 180.0 12_656 9_554 ?
O2 Ba1 O2 111.00(16) 11_556 9_554 ?
O2 Ba1 O2 69.00(16) 11_556 10_666 ?
O1 I1 O2 100.9(2) . . ?
O1 I1 O3 96.9(2) . . ?
O2 I1 O3 101.4(2) . . ?
O3 Sn1 O3 180.0(2) 3_565 15 ?
O3 Sn1 O3 91.44(19) 13_565 15 ?
O3 Sn1 O3 180.0 2_665 14_455 ?
O3 Sn1 O3 91.44(19) 2_665 . ?
O3 Sn1 O3 91.44(19) 14_455 15 ?
O3 Sn1 O3 88.56(19) . 15 ?
O3 Sn1 O3 88.56(19) 14_455 . ?
O3 Sn1 O3 88.56(19) 2_665 15 ?
O3 Sn1 O3 88.56(19) 3_565 14_455 ?
O3 Sn1 O3 88.56(19) 3_565 13_565 ?
O3 Sn1 O3 91.44(19) 13_565 14_455 ?
O3 Sn1 O3 91.44(19) 3_565 . ?
O3 Sn1 O3 180.0 13_565 . ?
O3 Sn1 O3 91.44(19) 3_565 2_665 ?
O3 Sn1 O3 88.56(19) 13_565 2_665 ?
I1 O1 Ba1 119.9(2) . . ?
I1 O2 Ba1 121.2(2) . 4_455 ?
I1 O3 Sn1 133.6(3) . . ?

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
O1 I1 O2 Ba1 -177.8(2) . . . 4_455 ?
O1 I1 O3 Sn1 -58.1(4) . . . . ?
O2 I1 O1 Ba1 95.5(3) . . . . ?
O2 I1 O3 Sn1 44.4(4) . . . . ?
O3 I1 O1 Ba1 -161.4(2) . . . . ?
O3 I1 O2 Ba1 82.8(3) . . . 4_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.165
_oxdiff_exptl_absorpt_empirical_full_min 0.406
