# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2173172'
loop_
_audit_author_name
_audit_author_address
'Ying Hou'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 F3 I O9 W2'
_chemical_formula_weight         970.28

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.691(6)
_cell_length_b                   20.655(13)
_cell_length_c                   7.418(5)
_cell_angle_alpha                90
_cell_angle_beta                 120.89(2)
_cell_angle_gamma                90
_cell_volume                     1011.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3158
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.373
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   0.0197
_exptl_transmission_factor_max   0.0468
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    33.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            9200
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         25.999
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1988
_reflns_number_gt                1818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0105P)²+0.2293P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1988
_refine_ls_number_parameters     154
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_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
W1 W 0.70026(15) 0.51184(5) 0.59068(15) 0.0230(2) Uani 1 1 d . . . . .
W2 W 0.28901(17) 0.75480(6) 0.39568(17) 0.0331(3) Uani 1 1 d . . . . .
Ba1 Ba 0.1527(2) 0.57479(7) 0.1208(2) 0.0259(4) Uani 1 1 d . . . . .
Ba2 Ba 0.3262(2) 0.82200(8) 0.9465(2) 0.0327(4) Uani 1 1 d . . . . .
I1 I 0.3853(3) 0.39332(8) 0.2561(3) 0.0277(4) Uani 1 1 d . . . . .
F1 F 0.825(2) 0.4210(6) 0.697(2) 0.030(4) Uani 1 1 d . . . . .
F2 F 0.176(3) 0.6698(7) 0.382(3) 0.042(4) Uani 1 1 d . . . . .
F3 F 0.388(2) 0.7186(8) 0.218(3) 0.045(4) Uani 1 1 d . . . . .
O1 O 0.374(2) 0.8349(7) 0.359(2) 0.021(4) Uani 1 1 d . . . . .
O2 O 0.557(2) 0.5800(7) 0.451(3) 0.022(4) Uani 1 1 d . . . . .
O3 O 0.688(3) 0.5236(7) 0.831(3) 0.026(4) Uani 1 1 d . . . . .
O4 O 0.033(3) 0.7693(8) 0.125(3) 0.038(5) Uani 1 1 d . . . . .
O5 O 0.170(3) 0.7841(8) 0.540(3) 0.033(5) Uani 1 1 d . . . . .
O6 O 0.215(3) 0.3439(8) 0.291(3) 0.035(5) Uani 1 1 d . . . . .
O7 O 0.229(3) 0.4494(7) 0.051(3) 0.027(4) Uani 1 1 d . . . . .
O8 O 0.442(3) 0.4495(8) 0.477(3) 0.033(5) Uani 1 1 d . . . . .
O9 O 0.946(2) 0.5394(8) 0.689(3) 0.026(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
W1 O9 1.736(15) . ?
W1 O2 1.759(15) . ?
W1 O3 1.848(18) . ?
W1 O3 2.018(17) 2_564 ?
W1 F1 2.070(13) . ?
W1 O8 2.145(16) . ?
W1 Ba1 3.816(3) 2_665 ?
W1 Ba2 3.863(3) 4_564 ?
W1 Ba1 3.900(3) 1_656 ?
W2 O5 1.837(17) . ?
W2 O4 1.840(18) 4_565 ?
W2 O1 1.850(15) . ?
W2 F2 1.938(15) . ?
W2 F3 1.979(17) . ?
W2 O4 1.984(17) . ?
W2 Ba2 3.754(3) 1_554 ?
Ba1 F2 2.695(15) . ?
Ba1 O1 2.751(15) 4_464 ?
Ba1 O7 2.764(16) . ?
Ba1 O2 2.806(15) . ?
Ba1 O9 2.847(17) 1_454 ?
Ba1 F1 2.854(15) 2_464 ?
Ba1 O8 2.959(18) 2_564 ?
Ba1 O7 2.977(17) 2_565 ?
Ba1 O9 3.028(15) 2_464 ?
Ba1 O6 3.197(19) 2_564 ?
Ba1 O3 3.257(17) 1_454 ?
Ba2 O5 2.723(18) . ?
Ba2 F1 2.754(14) 3_455 ?
Ba2 O6 2.80(2) 3_556 ?
Ba2 F3 2.802(16) 1_556 ?
Ba2 O1 2.900(17) 1_556 ?
Ba2 O2 2.907(15) 4_465 ?
Ba2 F2 2.972(17) 4_565 ?
Ba2 F3 3.012(17) 4_465 ?
Ba2 O5 3.221(18) 4_565 ?
Ba2 O9 3.251(17) 4_465 ?
Ba2 O4 3.33(2) 1_556 ?
I1 O6 1.784(17) . ?
I1 O7 1.793(16) . ?
I1 O8 1.871(17) . ?

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
O9 W1 O2 101.6(8) . . ?
O9 W1 O3 97.8(8) . . ?
O2 W1 O3 97.8(7) . . ?
O9 W1 O3 91.4(7) . 2_564 ?
O2 W1 O3 91.2(7) . 2_564 ?
O3 W1 O3 165.5(4) . 2_564 ?
O9 W1 F1 86.9(7) . . ?
O2 W1 F1 167.8(7) . . ?
O3 W1 F1 89.6(6) . . ?
O3 W1 F1 79.7(6) 2_564 . ?
O9 W1 O8 162.2(7) . . ?
O2 W1 O8 94.4(7) . . ?
O3 W1 O8 87.8(7) . . ?
O3 W1 O8 80.2(7) 2_564 . ?
F1 W1 O8 76.2(7) . . ?
O9 W1 Ba1 50.6(5) . 2_665 ?
O2 W1 Ba1 133.3(5) . 2_665 ?
O3 W1 Ba1 120.0(5) . 2_665 ?
O3 W1 Ba1 58.6(5) 2_564 2_665 ?
F1 W1 Ba1 47.4(4) . 2_665 ?
O8 W1 Ba1 112.1(5) . 2_665 ?
O9 W1 Ba2 56.7(6) . 4_564 ?
O2 W1 Ba2 45.2(5) . 4_564 ?
O3 W1 Ba2 107.1(5) . 4_564 ?
O3 W1 Ba2 87.3(5) 2_564 4_564 ?
F1 W1 Ba2 141.0(4) . 4_564 ?
O8 W1 Ba2 137.6(5) . 4_564 ?
Ba1 W1 Ba2 94.71(6) 2_665 4_564 ?
O9 W1 Ba1 41.6(6) . 1_656 ?
O2 W1 Ba1 106.9(5) . 1_656 ?
O3 W1 Ba1 56.2(5) . 1_656 ?
O3 W1 Ba1 131.5(5) 2_564 1_656 ?
F1 W1 Ba1 85.3(4) . 1_656 ?
O8 W1 Ba1 139.7(5) . 1_656 ?
Ba1 W1 Ba1 77.45(6) 2_665 1_656 ?
Ba2 W1 Ba1 76.25(5) 4_564 1_656 ?
O5 W2 O4 97.5(9) . 4_565 ?
O5 W2 O1 96.4(7) . . ?
O4 W2 O1 96.1(7) 4_565 . ?
O5 W2 F2 89.2(7) . . ?
O4 W2 F2 91.3(7) 4_565 . ?
O1 W2 F2 170.0(7) . . ?
O5 W2 F3 173.5(8) . . ?
O4 W2 F3 87.4(8) 4_565 . ?
O1 W2 F3 87.3(7) . . ?
F2 W2 F3 86.4(7) . . ?
O5 W2 O4 90.5(8) . . ?
O4 W2 O4 170.8(8) 4_565 . ?
O1 W2 O4 87.6(7) . . ?
F2 W2 O4 84.2(7) . . ?
F3 W2 O4 84.3(8) . . ?
O5 W2 Ba2 133.3(6) . 1_554 ?
O4 W2 Ba2 114.4(6) 4_565 1_554 ?
O1 W2 Ba2 49.1(5) . 1_554 ?
F2 W2 Ba2 121.5(5) . 1_554 ?
F3 W2 Ba2 46.9(5) . 1_554 ?
O4 W2 Ba2 62.1(6) . 1_554 ?
F2 Ba1 O1 75.8(5) . 4_464 ?
F2 Ba1 O7 150.9(5) . . ?
O1 Ba1 O7 131.9(5) 4_464 . ?
F2 Ba1 O2 73.1(5) . . ?
O1 Ba1 O2 134.7(4) 4_464 . ?
O7 Ba1 O2 87.2(5) . . ?
F2 Ba1 O9 142.0(5) . 1_454 ?
O1 Ba1 O9 66.2(5) 4_464 1_454 ?
O7 Ba1 O9 66.3(5) . 1_454 ?
O2 Ba1 O9 136.2(5) . 1_454 ?
F2 Ba1 F1 64.9(4) . 2_464 ?
O1 Ba1 F1 70.9(4) 4_464 2_464 ?
O7 Ba1 F1 111.1(5) . 2_464 ?
O2 Ba1 F1 121.4(5) . 2_464 ?
O9 Ba1 F1 101.1(4) 1_454 2_464 ?
F2 Ba1 O8 126.6(5) . 2_564 ?
O1 Ba1 O8 108.5(5) 4_464 2_564 ?
O7 Ba1 O8 60.1(5) . 2_564 ?
O2 Ba1 O8 67.7(5) . 2_564 ?
O9 Ba1 O8 68.9(5) 1_454 2_564 ?
F1 Ba1 O8 168.4(5) 2_464 2_564 ?
F2 Ba1 O7 56.5(5) . 2_565 ?
O1 Ba1 O7 121.6(5) 4_464 2_565 ?
O7 Ba1 O7 95.7(4) . 2_565 ?
O2 Ba1 O7 63.2(5) . 2_565 ?
O9 Ba1 O7 148.6(4) 1_454 2_565 ?
F1 Ba1 O7 60.0(4) 2_464 2_565 ?
O8 Ba1 O7 125.8(5) 2_564 2_565 ?
F2 Ba1 O9 107.2(5) . 2_464 ?
O1 Ba1 O9 111.1(4) 4_464 2_464 ?
O7 Ba1 O9 58.8(5) . 2_464 ?
O2 Ba1 O9 109.0(4) . 2_464 ?
O9 Ba1 O9 87.1(3) 1_454 2_464 ?
F1 Ba1 O9 53.0(4) 2_464 2_464 ?
O8 Ba1 O9 118.9(5) 2_564 2_464 ?
O7 Ba1 O9 61.5(4) 2_565 2_464 ?
F2 Ba1 O6 100.7(4) . 2_564 ?
O1 Ba1 O6 58.1(5) 4_464 2_564 ?
O7 Ba1 O6 102.7(5) . 2_564 ?
O2 Ba1 O6 96.5(5) . 2_564 ?
O9 Ba1 O6 59.3(5) 1_454 2_564 ?
F1 Ba1 O6 129.0(4) 2_464 2_564 ?
O8 Ba1 O6 51.7(5) 2_564 2_564 ?
O7 Ba1 O6 152.0(5) 2_565 2_564 ?
O9 Ba1 O6 146.5(5) 2_464 2_564 ?
F2 Ba1 O3 110.9(5) . 1_454 ?
O1 Ba1 O3 64.0(4) 4_464 1_454 ?
O7 Ba1 O3 80.8(5) . 1_454 ?
O2 Ba1 O3 159.6(4) . 1_454 ?
O9 Ba1 O3 52.0(4) 1_454 1_454 ?
F1 Ba1 O3 50.2(4) 2_464 1_454 ?
O8 Ba1 O3 118.6(5) 2_564 1_454 ?
O7 Ba1 O3 101.5(5) 2_565 1_454 ?
O9 Ba1 O3 50.6(4) 2_464 1_454 ?
O6 Ba1 O3 102.1(5) 2_564 1_454 ?
F2 Ba1 W1 96.1(4) . 2_464 ?
O1 Ba1 W1 85.4(3) 4_464 2_464 ?
O7 Ba1 W1 79.9(4) . 2_464 ?
O2 Ba1 W1 129.7(3) . 2_464 ?
O9 Ba1 W1 81.3(3) 1_454 2_464 ?
F1 Ba1 W1 32.3(3) 2_464 2_464 ?
O8 Ba1 W1 136.9(4) 2_564 2_464 ?
O7 Ba1 W1 69.9(3) 2_565 2_464 ?
O9 Ba1 W1 26.3(3) 2_464 2_464 ?
O6 Ba1 W1 133.7(4) 2_564 2_464 ?
O3 Ba1 W1 31.9(3) 1_454 2_464 ?
O5 Ba2 F1 67.9(5) . 3_455 ?
O5 Ba2 O6 135.7(6) . 3_556 ?
F1 Ba2 O6 97.3(5) 3_455 3_556 ?
O5 Ba2 F3 113.0(5) . 1_556 ?
F1 Ba2 F3 171.4(5) 3_455 1_556 ?
O6 Ba2 F3 76.1(5) 3_556 1_556 ?
O5 Ba2 O1 159.8(5) . 1_556 ?
F1 Ba2 O1 126.5(4) 3_455 1_556 ?
O6 Ba2 O1 61.5(5) 3_556 1_556 ?
F3 Ba2 O1 55.2(4) 1_556 1_556 ?
O5 Ba2 O2 107.5(5) . 4_465 ?
F1 Ba2 O2 74.6(4) 3_455 4_465 ?
O6 Ba2 O2 108.0(5) 3_556 4_465 ?
F3 Ba2 O2 112.4(5) 1_556 4_465 ?
O1 Ba2 O2 68.2(4) 1_556 4_465 ?
O5 Ba2 F2 76.1(5) . 4_565 ?
F1 Ba2 F2 62.6(4) 3_455 4_565 ?
O6 Ba2 F2 60.5(5) 3_556 4_565 ?
F3 Ba2 F2 109.0(5) 1_556 4_565 ?
O1 Ba2 F2 122.0(5) 1_556 4_565 ?
O2 Ba2 F2 132.2(4) 4_465 4_565 ?
O5 Ba2 F3 64.2(5) . 4_465 ?
F1 Ba2 F3 102.2(4) 3_455 4_465 ?
O6 Ba2 F3 157.1(5) 3_556 4_465 ?
F3 Ba2 F3 85.5(4) 1_556 4_465 ?
O1 Ba2 F3 96.9(4) 1_556 4_465 ?
O2 Ba2 F3 66.6(5) 4_465 4_465 ?
F2 Ba2 F3 140.3(4) 4_565 4_465 ?
O5 Ba2 O5 83.8(4) . 4_565 ?
F1 Ba2 O5 111.7(4) 3_455 4_565 ?
O6 Ba2 O5 62.6(5) 3_556 4_565 ?
F3 Ba2 O5 60.5(4) 1_556 4_565 ?
O1 Ba2 O5 100.9(4) 1_556 4_565 ?
O2 Ba2 O5 168.7(5) 4_465 4_565 ?
F2 Ba2 O5 50.5(4) 4_565 4_565 ?
F3 Ba2 O5 119.2(5) 4_465 4_565 ?
O5 Ba2 O9 134.7(5) . 4_465 ?
F1 Ba2 O9 67.6(4) 3_455 4_465 ?
O6 Ba2 O9 59.1(5) 3_556 4_465 ?
F3 Ba2 O9 112.3(5) 1_556 4_465 ?
O1 Ba2 O9 59.3(4) 1_556 4_465 ?
O2 Ba2 O9 51.8(4) 4_465 4_465 ?
F2 Ba2 O9 90.9(4) 4_565 4_465 ?
F3 Ba2 O9 118.3(4) 4_465 4_465 ?
O5 Ba2 O9 120.8(4) 4_565 4_465 ?
O5 Ba2 O4 109.9(5) . 1_556 ?
F1 Ba2 O4 137.8(4) 3_455 1_556 ?
O6 Ba2 O4 108.2(5) 3_556 1_556 ?
F3 Ba2 O4 50.6(4) 1_556 1_556 ?
O1 Ba2 O4 49.9(4) 1_556 1_556 ?
O2 Ba2 O4 65.9(4) 4_465 1_556 ?
F2 Ba2 O4 159.6(4) 4_565 1_556 ?
F3 Ba2 O4 48.9(4) 4_465 1_556 ?
O5 Ba2 O4 109.8(4) 4_565 1_556 ?
O9 Ba2 O4 97.3(4) 4_465 1_556 ?
O5 Ba2 W2 133.2(4) . 1_556 ?
F1 Ba2 W2 153.5(3) 3_455 1_556 ?
O6 Ba2 W2 77.3(4) 3_556 1_556 ?
F3 Ba2 W2 31.0(3) 1_556 1_556 ?
O1 Ba2 W2 28.8(3) 1_556 1_556 ?
O2 Ba2 W2 82.4(3) 4_465 1_556 ?
F2 Ba2 W2 130.8(3) 4_565 1_556 ?
F3 Ba2 W2 79.9(3) 4_465 1_556 ?
O5 Ba2 W2 89.1(3) 4_565 1_556 ?
O9 Ba2 W2 88.0(3) 4_465 1_556 ?
O4 Ba2 W2 31.8(3) 1_556 1_556 ?
O6 I1 O7 105.7(8) . . ?
O6 I1 O8 94.8(8) . . ?
O7 I1 O8 95.5(8) . . ?
O6 I1 Ba2 38.1(6) . 3_444 ?
O7 I1 Ba2 72.3(5) . 3_444 ?
O8 I1 Ba2 115.6(6) . 3_444 ?
O6 I1 Ba1 51.4(6) . 2_565 ?
O7 I1 Ba1 97.5(6) . 2_565 ?
O8 I1 Ba1 44.4(5) . 2_565 ?
Ba2 I1 Ba1 73.99(7) 3_444 2_565 ?
W1 F1 Ba2 140.4(7) . 3_545 ?
W1 F1 Ba1 100.4(5) . 2_665 ?
Ba2 F1 Ba1 117.2(5) 3_545 2_665 ?
W2 F2 Ba1 124.2(7) . . ?
W2 F2 Ba2 110.9(6) . 4_464 ?
Ba1 F2 Ba2 115.2(5) . 4_464 ?
W2 F3 Ba2 102.1(6) . 1_554 ?
W2 F3 Ba2 115.6(7) . 4_564 ?
Ba2 F3 Ba2 110.2(5) 1_554 4_564 ?
W2 O1 Ba1 135.1(7) . 4_565 ?
W2 O1 Ba2 102.1(6) . 1_554 ?
Ba1 O1 Ba2 116.0(5) 4_565 1_554 ?
W1 O2 Ba1 124.1(7) . . ?
W1 O2 Ba2 109.3(7) . 4_564 ?
Ba1 O2 Ba2 119.5(5) . 4_564 ?
W1 O3 W1 150.8(9) . 2_565 ?
W1 O3 Ba1 95.7(6) . 1_656 ?
W1 O3 Ba1 89.5(6) 2_565 1_656 ?
W2 O4 W2 154.9(10) 4_464 . ?
W2 O4 Ba2 107.5(8) 4_464 1_554 ?
W2 O4 Ba2 86.0(7) . 1_554 ?
W2 O5 Ba2 132.2(9) . . ?
W2 O5 Ba2 104.5(6) . 4_464 ?
Ba2 O5 Ba2 106.4(6) . 4_464 ?
I1 O6 Ba2 118.7(9) . 3_444 ?
I1 O6 Ba1 102.8(7) . 2_565 ?
Ba2 O6 Ba1 106.0(6) 3_444 2_565 ?
I1 O7 Ba1 124.1(8) . . ?
I1 O7 Ba1 118.6(7) . 2_564 ?
Ba1 O7 Ba1 114.4(5) . 2_564 ?
I1 O8 W1 117.8(9) . . ?
I1 O8 Ba1 109.3(7) . 2_565 ?
W1 O8 Ba1 132.6(7) . 2_565 ?
W1 O9 Ba1 114.4(8) . 1_656 ?
W1 O9 Ba1 103.1(6) . 2_665 ?
Ba1 O9 Ba1 110.5(5) 1_656 2_665 ?
W1 O9 Ba2 96.8(6) . 4_564 ?
Ba1 O9 Ba2 103.4(5) 1_656 4_564 ?
Ba1 O9 Ba2 128.2(6) 2_665 4_564 ?

_refine_diff_density_max         1.583
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.296



