# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 2064589'
loop_
_audit_author_name
_audit_author_address
'Liang Zhu'
;The Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba F2 I2 O5'
_chemical_formula_weight         509.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.750(3)
_cell_length_b                   7.5995(18)
_cell_length_c                   8.598(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.753(3)
_cell_angle_gamma                90
_cell_volume                     661.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1723
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.116
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.354
_shelx_estimated_absorpt_T_min   0.207
_shelx_estimated_absorpt_T_max   0.309
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3979
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1516
_reflns_number_gt                1382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0056(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1516
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.40451(3) 0.16224(4) 0.26010(4) 0.00980(11) Uani 1 1 d . . . . .
I1 I 0.72582(3) 0.17459(5) 0.14694(4) 0.00843(12) Uani 1 1 d . . . . .
I2 I 0.06543(4) 0.12005(5) 0.33681(4) 0.01142(12) Uani 1 1 d . . . . .
F1 F 0.2592(3) 0.1902(5) 0.4734(4) 0.0193(8) Uani 1 1 d . . . . .
O2 O 0.0963(4) -0.0949(6) 0.4264(6) 0.0219(10) Uani 1 1 d . . . . .
O3 O 0.1253(4) 0.0968(7) 0.1695(5) 0.0230(10) Uani 1 1 d . . . . .
O4 O 0.6721(4) 0.1455(5) -0.0714(5) 0.0150(9) Uani 1 1 d . . . . .
O5 O 0.8816(4) 0.0331(5) 0.1976(5) 0.0163(9) Uani 1 1 d . . . . .
O1 O 0.6280(4) 0.0112(5) 0.2006(5) 0.0165(9) Uani 1 1 d . . . . .
F2 F 0.5389(3) 0.3425(4) 0.0897(4) 0.0144(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 F1 2.678(3) 4_565 ?
Ba1 F2 2.711(3) 4_566 ?
Ba1 O1 2.711(4) 2_655 ?
Ba1 F2 2.723(3) 2_645 ?
Ba1 F2 2.746(3) . ?
Ba1 F1 2.790(4) . ?
Ba1 O4 2.807(4) 3_655 ?
Ba1 O1 2.861(4) . ?
Ba1 O3 2.878(4) . ?
Ba1 O4 3.114(4) 4_566 ?
Ba1 I1 3.8933(9) . ?
Ba1 I2 3.9306(10) . ?
I1 O4 1.781(4) . ?
I1 O1 1.785(4) . ?
I1 O5 1.913(4) . ?
I1 F2 2.289(3) . ?
I2 O3 1.772(4) . ?
I2 O2 1.789(4) . ?
I2 O5 2.043(4) 1_455 ?
I2 F1 2.085(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ba1 F2 155.04(11) 4_565 4_566 ?
F1 Ba1 O1 69.24(12) 4_565 2_655 ?
F2 Ba1 O1 85.88(11) 4_566 2_655 ?
F1 Ba1 F2 141.05(10) 4_565 2_645 ?
F2 Ba1 F2 62.46(11) 4_566 2_645 ?
O1 Ba1 F2 146.26(11) 2_655 2_645 ?
F1 Ba1 F2 63.15(10) 4_565 . ?
F2 Ba1 F2 111.95(11) 4_566 . ?
O1 Ba1 F2 72.06(12) 2_655 . ?
F2 Ba1 F2 128.67(7) 2_645 . ?
F1 Ba1 F1 106.92(11) 4_565 . ?
F2 Ba1 F1 62.16(10) 4_566 . ?
O1 Ba1 F1 73.68(12) 2_655 . ?
F2 Ba1 F1 80.87(10) 2_645 . ?
F2 Ba1 F1 145.59(10) . . ?
F1 Ba1 O4 81.41(11) 4_565 3_655 ?
F2 Ba1 O4 122.81(10) 4_566 3_655 ?
O1 Ba1 O4 149.56(12) 2_655 3_655 ?
F2 Ba1 O4 60.36(11) 2_645 3_655 ?
F2 Ba1 O4 102.22(11) . 3_655 ?
F1 Ba1 O4 108.86(11) . 3_655 ?
F1 Ba1 O1 105.50(12) 4_565 . ?
F2 Ba1 O1 89.92(11) 4_566 . ?
O1 Ba1 O1 124.50(11) 2_655 . ?
F2 Ba1 O1 70.13(11) 2_645 . ?
F2 Ba1 O1 58.64(11) . . ?
F1 Ba1 O1 147.02(11) . . ?
O4 Ba1 O1 70.28(12) 3_655 . ?
F1 Ba1 O3 65.96(12) 4_565 . ?
F2 Ba1 O3 114.78(11) 4_566 . ?
O1 Ba1 O3 92.06(13) 2_655 . ?
F2 Ba1 O3 91.13(12) 2_645 . ?
F2 Ba1 O3 129.07(11) . . ?
F1 Ba1 O3 55.02(11) . . ?
O4 Ba1 O3 67.92(13) 3_655 . ?
O1 Ba1 O3 138.12(12) . . ?
F1 Ba1 O4 113.07(11) 4_565 4_566 ?
F2 Ba1 O4 55.78(10) 4_566 4_566 ?
O1 Ba1 O4 67.72(11) 2_655 4_566 ?
F2 Ba1 O4 100.07(10) 2_645 4_566 ?
F2 Ba1 O4 56.24(10) . 4_566 ?
F1 Ba1 O4 107.03(10) . 4_566 ?
O4 Ba1 O4 134.80(8) 3_655 4_566 ?
O1 Ba1 O4 64.63(11) . 4_566 ?
O3 Ba1 O4 157.25(12) . 4_566 ?
F1 Ba1 I1 92.90(8) 4_565 . ?
F2 Ba1 I1 93.28(8) 4_566 . ?
O1 Ba1 I1 99.81(9) 2_655 . ?
F2 Ba1 I1 93.73(7) 2_645 . ?
F2 Ba1 I1 35.26(7) . . ?
F1 Ba1 I1 154.62(7) . . ?
O4 Ba1 I1 89.28(9) 3_655 . ?
O1 Ba1 I1 25.21(8) . . ?
O3 Ba1 I1 150.31(8) . . ?
O4 Ba1 I1 49.21(8) 4_566 . ?
F1 Ba1 I2 84.44(8) 4_565 . ?
F2 Ba1 I2 91.16(8) 4_566 . ?
O1 Ba1 I2 83.85(9) 2_655 . ?
F2 Ba1 I2 85.35(7) 2_645 . ?
F2 Ba1 I2 144.60(7) . . ?
F1 Ba1 I2 30.57(7) . . ?
O4 Ba1 I2 85.49(9) 3_655 . ?
O1 Ba1 I2 151.63(8) . . ?
O3 Ba1 I2 24.47(8) . . ?
O4 Ba1 I2 136.36(8) 4_566 . ?
I1 Ba1 I2 174.433(12) . . ?
O4 I1 O1 100.17(19) . . ?
O4 I1 O5 96.71(18) . . ?
O1 I1 O5 95.57(19) . . ?
O4 I1 F2 83.93(16) . . ?
O1 I1 F2 83.82(15) . . ?
O5 I1 F2 179.19(16) . . ?
O4 I1 Ba1 105.16(14) . . ?
O1 I1 Ba1 43.04(13) . . ?
O5 I1 Ba1 135.42(13) . . ?
F2 I1 Ba1 43.83(9) . . ?
O3 I2 O2 101.1(2) . . ?
O3 I2 O5 92.10(19) . 1_455 ?
O2 I2 O5 87.66(18) . 1_455 ?
O3 I2 F1 85.12(17) . . ?
O2 I2 F1 89.21(17) . . ?
O5 I2 F1 175.35(15) 1_455 . ?
O3 I2 Ba1 42.28(14) . . ?
O2 I2 Ba1 95.68(15) . . ?
O5 I2 Ba1 134.11(12) 1_455 . ?
F1 I2 Ba1 42.88(10) . . ?
I2 F1 Ba1 141.85(17) . 4_566 ?
I2 F1 Ba1 106.56(13) . . ?
Ba1 F1 Ba1 110.79(12) 4_566 . ?
I2 O3 Ba1 113.25(19) . . ?
I1 O4 Ba1 129.78(19) . 3_655 ?
I1 O4 Ba1 110.58(17) . 4_565 ?
Ba1 O4 Ba1 94.44(11) 3_655 4_565 ?
I1 O5 I2 123.4(2) . 1_655 ?
I1 O1 Ba1 145.6(2) . 2_645 ?
I1 O1 Ba1 111.76(18) . . ?
Ba1 O1 Ba1 102.62(13) 2_645 . ?
I1 F2 Ba1 109.66(13) . 4_565 ?
I1 F2 Ba1 110.86(12) . 2_655 ?
Ba1 F2 Ba1 117.53(11) 4_565 2_655 ?
I1 F2 Ba1 100.90(11) . . ?
Ba1 F2 Ba1 111.14(11) 4_565 . ?
Ba1 F2 Ba1 105.40(11) 2_655 . ?

_refine_diff_density_max         1.520
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.258



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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2064590'
loop_
_audit_author_name
_audit_author_address
'Liang Zhu'
;The Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-24
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) 
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba F3 I O2'
_chemical_formula_sum            'Ba F3 I O2'
_chemical_formula_weight         353.23
_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'

_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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   6.3337(12)
_cell_length_b                   6.3429(12)
_cell_length_c                   23.300(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     936.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.315
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    15.041
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1365 before and 0.0452 after correction. 
The Ratio of minimum to maximum transmission is 0.6562. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    5.013
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2976
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.816
_diffrn_reflns_theta_min         2.622
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                614
_reflns_number_total             648
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.00111(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.072
_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)+(0.0112P)²+0.6534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0349
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_olex2_refinement_description    
; 
1. Twinned data refinement 
 Scales: 0.9562(7) 
 0.0438(7) 
;
_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
I1 I 0.000000 0.30503(5) 0.16767(2) 0.01030(12) Uani 1 2 d S T P . .
F2 F 0.000000 0.1974(5) 0.08424(14) 0.0202(8) Uani 1 2 d S T P . .
O1 O 0.2161(5) 0.4644(4) 0.14544(13) 0.0214(7) Uani 1 1 d . . . . .
F3 F 0.000000 0.4321(6) 0.24267(16) 0.0362(10) Uani 1 2 d S T P . .
Ba1 Ba 0.500000 0.26057(4) 0.06081(2) 0.01097(11) Uani 1 2 d S T P . .
F1 F 0.7602(5) 0.500000 0.000000 0.0131(7) Uani 1 2 d S T P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 F2 2.060(3) . ?
I1 O1 1.779(3) 11 ?
I1 O1 1.779(3) . ?
I1 F3 1.924(4) . ?
I1 Ba1 3.8144(7) 5_455 ?
F2 Ba1 3.2384(9) . ?
F2 Ba1 3.2384(9) 1_455 ?
F2 Ba1 2.824(3) 5_445 ?
O1 Ba1 2.965(3) . ?
O1 Ba1 3.048(3) 5_455 ?
Ba1 F1 2.6546(17) 13_655 ?
Ba1 F1 2.6512(19) . ?
Ba1 F1 2.6512(19) 9_665 ?
Ba1 F1 2.6546(17) 5_445 ?

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 I1 Ba1 68.59(9) . 5_455 ?
O1 I1 F2 85.03(11) . . ?
O1 I1 F2 85.03(11) 11 . ?
O1 I1 O1 100.64(19) 11 . ?
O1 I1 F3 91.51(12) . . ?
O1 I1 F3 91.51(12) 11 . ?
O1 I1 Ba1 51.64(10) . 5_455 ?
O1 I1 Ba1 51.64(10) 11 5_455 ?
F3 I1 F2 174.57(15) . . ?
F3 I1 Ba1 105.99(12) . 5_455 ?
I1 F2 Ba1 96.79(6) . 1_455 ?
I1 F2 Ba1 96.79(6) . . ?
I1 F2 Ba1 120.49(14) . 5_445 ?
Ba1 F2 Ba1 95.09(5) 5_445 1_455 ?
Ba1 F2 Ba1 95.09(5) 5_445 . ?
Ba1 F2 Ba1 155.86(11) . 1_455 ?
I1 O1 Ba1 101.13(12) . 5_455 ?
I1 O1 Ba1 114.36(12) . . ?
Ba1 O1 Ba1 96.36(9) . 5_455 ?
F2 Ba1 I1 128.10(7) 5 5_545 ?
F2 Ba1 I1 78.24(6) 1_655 5_545 ?
F2 Ba1 I1 78.24(6) . 5_545 ?
F2 Ba1 F2 95.09(5) 5 1_655 ?
F2 Ba1 F2 95.09(5) 5 . ?
F2 Ba1 F2 155.86(11) . 1_655 ?
F2 Ba1 O1 118.66(8) 5 5_545 ?
F2 Ba1 O1 56.20(7) 5 11_655 ?
F2 Ba1 O1 56.20(7) 5 . ?
F2 Ba1 O1 118.66(8) 5 15_545 ?
O1 Ba1 I1 27.23(5) 15_545 5_545 ?
O1 Ba1 I1 84.04(6) . 5_545 ?
O1 Ba1 I1 27.23(5) 5_545 5_545 ?
O1 Ba1 I1 84.04(6) 11_655 5_545 ?
O1 Ba1 F2 104.71(8) 5_545 . ?
O1 Ba1 F2 122.32(8) 11_655 . ?
O1 Ba1 F2 51.36(8) 15_545 . ?
O1 Ba1 F2 122.32(8) . 1_655 ?
O1 Ba1 F2 49.37(8) 11_655 1_655 ?
O1 Ba1 F2 104.71(8) 15_545 1_655 ?
O1 Ba1 F2 51.36(8) 5_545 1_655 ?
O1 Ba1 F2 49.37(8) . . ?
O1 Ba1 O1 53.37(11) 5_545 15_545 ?
O1 Ba1 O1 64.29(5) . 15_545 ?
O1 Ba1 O1 64.29(5) 11_655 5_545 ?
O1 Ba1 O1 96.36(9) 11_655 15_545 ?
O1 Ba1 O1 96.36(9) . 5_545 ?
O1 Ba1 O1 74.65(11) 11_655 . ?
F1 Ba1 I1 82.921(15) 5_445 5_545 ?
F1 Ba1 I1 141.52(5) 9_665 5_545 ?
F1 Ba1 I1 141.52(5) . 5_545 ?
F1 Ba1 I1 82.921(15) 13_655 5_545 ?
F1 Ba1 F2 63.46(8) 9_665 . ?
F1 Ba1 F2 124.93(7) 13_655 . ?
F1 Ba1 F2 124.93(7) 5_445 1_655 ?
F1 Ba1 F2 56.87(7) 5_445 . ?
F1 Ba1 F2 62.70(5) . 5 ?
F1 Ba1 F2 56.87(7) 13_655 1_655 ?
F1 Ba1 F2 140.24(8) 9_665 1_655 ?
F1 Ba1 F2 135.57(5) 5_445 5 ?
F1 Ba1 F2 63.46(8) . 1_655 ?
F1 Ba1 F2 140.24(7) . . ?
F1 Ba1 F2 135.57(5) 13_655 5 ?
F1 Ba1 F2 62.70(5) 9_665 5 ?
F1 Ba1 O1 166.75(6) 5_445 11_655 ?
F1 Ba1 O1 72.82(6) 13_655 5_545 ?
F1 Ba1 O1 74.27(7) 9_665 . ?
F1 Ba1 O1 114.81(7) 9_665 15_545 ?
F1 Ba1 O1 118.85(6) 9_665 11_655 ?
F1 Ba1 O1 106.23(7) 5_445 . ?
F1 Ba1 O1 102.62(6) 5_445 5_545 ?
F1 Ba1 O1 167.92(7) 9_665 5_545 ?
F1 Ba1 O1 102.62(6) 13_655 15_545 ?
F1 Ba1 O1 72.82(6) 5_445 15_545 ?
F1 Ba1 O1 166.75(6) 13_655 . ?
F1 Ba1 O1 74.26(7) . 11_655 ?
F1 Ba1 O1 118.85(6) . . ?
F1 Ba1 O1 106.23(7) 13_655 11_655 ?
F1 Ba1 O1 167.92(7) . 15_545 ?
F1 Ba1 O1 114.81(7) . 5_545 ?
F1 Ba1 F1 76.85(10) 9_665 . ?
F1 Ba1 F1 115.283(17) . 5_445 ?
F1 Ba1 F1 73.486(14) 9_665 5_445 ?
F1 Ba1 F1 69.81(10) 5_445 13_655 ?
F1 Ba1 F1 115.283(17) 9_665 13_655 ?
F1 Ba1 F1 73.486(14) . 13_655 ?
Ba1 F1 Ba1 103.14(10) 9_665 . ?
Ba1 F1 Ba1 110.18(10) 5 13_655 ?
Ba1 F1 Ba1 106.512(15) 9_665 5 ?
Ba1 F1 Ba1 106.513(14) . 13_655 ?
Ba1 F1 Ba1 115.284(17) . 5 ?
Ba1 F1 Ba1 115.286(17) 9_665 13_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
F2 I1 O1 Ba1 66.51(10) . . . 5_455 ?
F2 I1 O1 Ba1 -35.78(12) . . . . ?
O1 I1 O1 Ba1 -119.77(11) 11 . . . ?
O1 I1 O1 Ba1 -17.48(18) 11 . . 5_455 ?
F3 I1 O1 Ba1 148.41(14) . . . . ?
F3 I1 O1 Ba1 -109.30(12) . . . 5_455 ?
Ba1 I1 O1 Ba1 -102.30(14) 5_455 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9562(7)
2 0.0438(7)

