# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2217261'
loop_
_audit_author_name
_audit_author_address
'Zhaowei Hu'
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Pb2Ga3F6(SeO3)2Cl3.2H2O
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 Cl3 F6 Ga3 O8 Pb2 Se2'
_chemical_formula_weight         1133.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2 :H'
_space_group_name_Hall           'R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   7.2103(5)
_cell_length_b                   7.2103(5)
_cell_length_c                   28.232(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1271.1(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2154
_cell_measurement_theta_min      2.1641
_cell_measurement_theta_max      27.3619

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.444
_exptl_crystal_F_000             1494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    29.366
_shelx_estimated_absorpt_T_min   0.157
_shelx_estimated_absorpt_T_max   0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_T_max  0.172
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ccd detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2441
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.341
_diffrn_reflns_theta_max         27.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             647
_reflns_number_gt                642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.605
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.974

_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    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0390P)²+19.1455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 237 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.024(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         647
_refine_ls_number_parameters     38
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003

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
Pb1 Pb 0.3333 0.6667 0.43863(2) 0.0191(2) Uani 1 3 d S T P . .
Cl1 Cl 0.4057(8) 0.4057(8) 0.5000 0.0386(10) Uani 1 2 d S TU P . .
Se1 Se 1.0000 1.0000 0.57417(4) 0.0074(3) Uani 1 3 d S T P . .
Ga1 Ga 0.8278(4) 0.6667 0.6667 0.0074(3) Uani 1 2 d S T P . .
F1 F 0.5380(15) 0.4547(16) 0.64884(17) 0.0192(10) Uani 1 1 d . . . . .
O1 O 0.8610(16) 0.7561(10) 0.6001(2) 0.0123(14) Uani 1 1 d . . . . .
O2 O 0.3333 0.6667 0.6051(4) 0.030(3) Uani 1 3 d DS T P . .
H2B H 0.2655 0.5521 0.6272 0.045 Uiso 0.3333 1 d DR U P . .
H2A H 0.3460 0.5960 0.5785 0.045 Uiso 0.3333 1 d DR U 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
Pb1 Cl1 2.7923(14) 2_665 ?
Pb1 Cl1 2.7923(14) . ?
Pb1 Cl1 2.7923(14) 3_565 ?
Cl1 H2A 2.7504 . ?
Cl1 Pb1 2.7922(14) 4_556 ?
Se1 O1 1.694(6) 2_765 ?
Se1 O1 1.694(6) 3_675 ?
Se1 O1 1.694(6) . ?
Ga1 F1 1.940(11) . ?
Ga1 F1 1.940(10) 11_566 ?
Ga1 F1 1.946(11) 3_665 ?
Ga1 F1 1.946(11) 10_556 ?
Ga1 O1 1.963(6) . ?
Ga1 O1 1.963(6) 11_566 ?
F1 Ga1 1.946(11) 2_655 ?
F1 H2B 2.4706 . ?

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
Cl1 Pb1 Cl1 85.55(4) 2_665 . ?
Cl1 Pb1 Cl1 85.55(3) 2_665 3_565 ?
Cl1 Pb1 Cl1 85.55(3) . 3_565 ?
H2A Cl1 Pb1 83.2 . 4_556 ?
H2A Cl1 Pb1 92.0 . . ?
Pb1 Cl1 Pb1 151.8(2) 4_556 . ?
O1 Se1 O1 102.7(2) 2_765 3_675 ?
O1 Se1 O1 102.7(2) 2_765 . ?
O1 Se1 O1 102.7(2) 3_675 . ?
F1 Ga1 F1 93.8(4) . 11_566 ?
F1 Ga1 F1 88.2(3) . 3_665 ?
F1 Ga1 F1 177.9(2) 11_566 3_665 ?
F1 Ga1 F1 177.9(2) . 10_556 ?
F1 Ga1 F1 88.2(3) 11_566 10_556 ?
F1 Ga1 F1 89.8(3) 3_665 10_556 ?
F1 Ga1 O1 85.2(4) . . ?
F1 Ga1 O1 91.4(3) 11_566 . ?
F1 Ga1 O1 88.2(3) 3_665 . ?
F1 Ga1 O1 95.2(3) 10_556 . ?
F1 Ga1 O1 91.4(3) . 11_566 ?
F1 Ga1 O1 85.2(3) 11_566 11_566 ?
F1 Ga1 O1 95.2(3) 3_665 11_566 ?
F1 Ga1 O1 88.2(4) 10_556 11_566 ?
O1 Ga1 O1 175.1(7) . 11_566 ?
Ga1 F1 Ga1 136.2(3) . 2_655 ?
Ga1 F1 H2B 122.5 . . ?
Ga1 F1 H2B 95.4 2_655 . ?
Se1 O1 Ga1 131.8(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2B F1 0.95 2.47 2.879(7) 105.8 .
O2 H2A Cl1 0.94 2.75 3.689(10) 176.9 .

_refine_diff_density_max         2.259
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.361

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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 2217262'
loop_
_audit_author_name
_audit_author_address
'Zhaowei Hu'
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Pb2Ga3F6(SeO3)2Br3.2H2O
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 Br3 F6 Ga3 O8 Pb2 Se2'
_chemical_formula_weight         1267.22

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2 :H'
_space_group_name_Hall           'R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   7.2307(8)
_cell_length_b                   7.2307(8)
_cell_length_c                   29.057(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1315.6(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1746
_cell_measurement_theta_min      3.3280
_cell_measurement_theta_max      27.3235

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.798
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   0.048
_exptl_transmission_factor_max   0.091
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    34.749
_shelx_estimated_absorpt_T_min   0.104
_shelx_estimated_absorpt_T_max   0.198
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ccd detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2630
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         27.460
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             681
_reflns_number_gt                664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.990

_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    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0097P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.003(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         681
_refine_ls_number_parameters     38
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_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
Pb1 Pb 0.6667 0.3333 0.56382(2) 0.02203(15) Uani 1 3 d S T P . .
Br1 Br 0.6160(2) 0.6160(2) 0.5000 0.0422(4) Uani 1 2 d S T P . .
Se1 Se 0.0000 0.0000 0.42302(3) 0.0090(2) Uani 1 3 d S T P . .
Ga1 Ga 0.1721(2) 0.3333 0.3333 0.0092(2) Uani 1 2 d S T P . .
F1 F 0.4629(9) 0.5448(9) 0.35083(13) 0.0220(8) Uani 1 1 d . . . . .
O1 O 0.1373(10) 0.2451(6) 0.39768(14) 0.0136(9) Uani 1 1 d . . . . .
O2 O 0.6667 0.3333 0.3935(3) 0.034(2) Uani 1 3 d DS T P . .
H2B H 0.7345 0.4479 0.3714 0.051 Uiso 0.3333 1 d DR U P . .
H2A H 0.6540 0.4040 0.4202 0.051 Uiso 0.3333 1 d DR U 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
Pb1 Br1 2.9153(6) 2_655 ?
Pb1 Br1 2.9153(6) 3_665 ?
Pb1 Br1 2.9153(5) . ?
Br1 H2A 2.8674 . ?
Br1 Pb1 2.9153(5) 4_556 ?
Se1 O1 1.706(4) . ?
Se1 O1 1.706(4) 2 ?
Se1 O1 1.706(4) 3 ?
Ga1 F1 1.950(7) . ?
Ga1 F1 1.950(6) 17 ?
Ga1 O1 1.951(4) 17 ?
Ga1 O1 1.951(4) . ?
Ga1 F1 1.953(6) 3_565 ?
Ga1 F1 1.953(6) 16_445 ?
F1 Ga1 1.953(6) 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
Br1 Pb1 Br1 83.862(16) 2_655 3_665 ?
Br1 Pb1 Br1 83.862(16) 2_655 . ?
Br1 Pb1 Br1 83.862(16) 3_665 . ?
H2A Br1 Pb1 79.3 . 4_556 ?
H2A Br1 Pb1 93.5 . . ?
Pb1 Br1 Pb1 146.57(5) 4_556 . ?
O1 Se1 O1 102.74(17) . 2 ?
O1 Se1 O1 102.74(17) . 3 ?
O1 Se1 O1 102.74(17) 2 3 ?
F1 Ga1 F1 93.3(2) . 17 ?
F1 Ga1 O1 91.9(2) . 17 ?
F1 Ga1 O1 85.3(2) 17 17 ?
F1 Ga1 O1 85.3(2) . . ?
F1 Ga1 O1 91.9(2) 17 . ?
O1 Ga1 O1 176.0(4) 17 . ?
F1 Ga1 F1 88.7(2) . 3_565 ?
F1 Ga1 F1 177.95(11) 17 3_565 ?
O1 Ga1 F1 95.1(2) 17 3_565 ?
O1 Ga1 F1 87.7(2) . 3_565 ?
F1 Ga1 F1 177.95(11) . 16_445 ?
F1 Ga1 F1 88.7(2) 17 16_445 ?
O1 Ga1 F1 87.7(2) 17 16_445 ?
O1 Ga1 F1 95.1(2) . 16_445 ?
F1 Ga1 F1 89.4(2) 3_565 16_445 ?
Ga1 F1 Ga1 135.7(2) . 2_665 ?
Se1 O1 Ga1 131.8(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2B F1 0.97 2.47 2.881(6) 105.7 .
O2 H2A Br1 0.96 2.87 3.825(8) 179.9 .

_refine_diff_density_max         1.186
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.172

_shelxl_version_number           2013-4



