# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_S1_a
_database_code_depnum_ccdc_archive 'CCDC 1946011'
loop_
_audit_author_name
_audit_author_address
'Lili Liu'
;University of Houston
United States of America
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br F O7 Pb2 Se2 Ti'
_chemical_formula_weight         831.11

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'
Ti Ti 0.2776 0.4457 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.3608(9)
_cell_length_b                   5.4174(6)
_cell_length_c                   10.7902(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.4950(10)
_cell_angle_gamma                90
_cell_volume                     454.74(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1695
_cell_measurement_theta_min      2.6605
_cell_measurement_theta_max      27.4146

_exptl_crystal_description       blcok
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.070
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    50.209
_shelx_estimated_absorpt_T_min   0.054
_shelx_estimated_absorpt_T_max   0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_T_max  0.014
_exptl_absorpt_process_details   face-index

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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            2709
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_point_group_measured_fraction_full 0.725
_reflns_number_total             1457
_reflns_number_gt                1372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.284
_reflns_Friedel_fraction_max     0.349
_reflns_Friedel_fraction_full    0.382

_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)] 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
_refine_ls_extinction_coef       0.00260(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.025(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1457
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0423
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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 0.79821(5) -0.10205(8) 0.50536(4) 0.01483(13) Uani 1 1 d . . . . .
Pb2 Pb 1.33172(6) 0.94940(10) 0.81926(5) 0.02120(15) Uani 1 1 d . . . . .
Se1 Se 1.00718(12) 0.3975(2) 0.72271(10) 0.0099(2) Uani 1 1 d . . . . .
Se2 Se 0.37902(12) -0.0942(2) 0.19026(10) 0.0090(2) Uani 1 1 d . . . . .
Ti1 Ti 0.1523(2) 0.4046(4) 0.04482(17) 0.0091(4) Uani 1 1 d . . . . .
Br1 Br 0.61242(15) 0.3829(3) 0.44809(12) 0.0187(3) Uani 1 1 d . . . . .
F1 F 0.1802(8) 0.4427(16) 0.2243(6) 0.0218(16) Uani 1 1 d . . . . .
O1 O 1.0560(13) 0.1740(18) 0.6328(11) 0.016(2) Uani 1 1 d . . . . .
O2 O 0.5920(9) -0.1419(16) 0.2619(7) 0.0147(19) Uani 1 1 d . . . . .
O3 O 0.3750(13) 0.1644(15) 0.0963(10) 0.017(2) Uani 1 1 d . . . . .
O4 O 0.3364(13) -0.3221(16) 0.0733(11) 0.018(2) Uani 1 1 d . . . . .
O5 O 1.1749(10) 0.3404(16) 0.8720(8) 0.018(2) Uani 1 1 d . . . . .
O6 O 1.0762(14) 0.6465(17) 0.6608(10) 0.019(3) Uani 1 1 d . . . . .
O7 O -0.0226(12) 0.6057(15) -0.0286(9) 0.017(2) 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
Pb1 O1 2.552(11) 2_746 ?
Pb1 O2 2.569(7) . ?
Pb1 O1 2.569(10) . ?
Pb1 O6 2.686(10) 1_545 ?
Pb1 O6 2.741(11) 2_746 ?
Pb1 Br1 2.9991(15) . ?
Pb1 Br1 3.1425(15) 1_545 ?
Pb2 O2 2.546(9) 2_766 ?
Pb2 O5 2.661(9) 1_565 ?
Pb2 O1 2.728(10) 1_565 ?
Pb2 O6 2.739(10) . ?
Pb2 O3 2.755(10) 2_756 ?
Pb2 Br1 3.1075(13) 2_756 ?
Se1 O1 1.692(10) . ?
Se1 O6 1.697(10) . ?
Se1 O5 1.733(8) . ?
Se2 O2 1.681(7) . ?
Se2 O4 1.707(9) . ?
Se2 O3 1.723(9) . ?
Ti1 O7 1.762(9) . ?
Ti1 F1 1.876(6) . ?
Ti1 O7 1.920(9) 2_545 ?
Ti1 O5 1.972(8) 1_454 ?
Ti1 O4 2.076(10) 1_565 ?
Ti1 O3 2.171(10) . ?
Br1 Pb2 3.1075(13) 2_746 ?
Br1 Pb1 3.1425(15) 1_565 ?
O1 Pb1 2.552(11) 2_756 ?
O1 Pb2 2.728(10) 1_545 ?
O2 Pb2 2.546(8) 2_736 ?
O3 Pb2 2.755(10) 2_746 ?
O4 Ti1 2.076(10) 1_545 ?
O5 Ti1 1.972(8) 1_656 ?
O5 Pb2 2.661(9) 1_545 ?
O6 Pb1 2.686(10) 1_565 ?
O6 Pb1 2.741(11) 2_756 ?
O7 Ti1 1.920(9) 2 ?

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 Pb1 O2 69.4(3) 2_746 . ?
O1 Pb1 O1 95.9(2) 2_746 . ?
O2 Pb1 O1 135.5(3) . . ?
O1 Pb1 O6 68.6(3) 2_746 1_545 ?
O2 Pb1 O6 134.3(3) . 1_545 ?
O1 Pb1 O6 66.2(2) . 1_545 ?
O1 Pb1 O6 58.1(2) 2_746 2_746 ?
O2 Pb1 O6 69.3(3) . 2_746 ?
O1 Pb1 O6 67.5(3) . 2_746 ?
O6 Pb1 O6 101.9(2) 1_545 2_746 ?
O1 Pb1 Br1 128.2(2) 2_746 . ?
O2 Pb1 Br1 76.12(19) . . ?
O1 Pb1 Br1 82.5(2) . . ?
O6 Pb1 Br1 146.9(2) 1_545 . ?
O6 Pb1 Br1 74.2(2) 2_746 . ?
O1 Pb1 Br1 76.7(2) 2_746 1_545 ?
O2 Pb1 Br1 68.05(19) . 1_545 ?
O1 Pb1 Br1 151.6(2) . 1_545 ?
O6 Pb1 Br1 85.7(2) 1_545 1_545 ?
O6 Pb1 Br1 126.01(19) 2_746 1_545 ?
Br1 Pb1 Br1 123.77(4) . 1_545 ?
O2 Pb2 O5 65.6(3) 2_766 1_565 ?
O2 Pb2 O1 67.0(3) 2_766 1_565 ?
O5 Pb2 O1 56.9(3) 1_565 1_565 ?
O2 Pb2 O6 122.9(3) 2_766 . ?
O5 Pb2 O6 106.1(3) 1_565 . ?
O1 Pb2 O6 63.4(2) 1_565 . ?
O2 Pb2 O3 107.2(3) 2_766 2_756 ?
O5 Pb2 O3 145.5(3) 1_565 2_756 ?
O1 Pb2 O3 154.6(3) 1_565 2_756 ?
O6 Pb2 O3 105.5(3) . 2_756 ?
O2 Pb2 Br1 68.88(18) 2_766 2_756 ?
O5 Pb2 Br1 122.99(18) 1_565 2_756 ?
O1 Pb2 Br1 75.0(2) 1_565 2_756 ?
O6 Pb2 Br1 72.5(2) . 2_756 ?
O3 Pb2 Br1 79.9(2) 2_756 2_756 ?
O1 Se1 O6 98.9(4) . . ?
O1 Se1 O5 97.0(5) . . ?
O6 Se1 O5 103.4(5) . . ?
O2 Se2 O4 97.3(5) . . ?
O2 Se2 O3 100.6(5) . . ?
O4 Se2 O3 101.5(4) . . ?
O7 Ti1 F1 99.5(4) . . ?
O7 Ti1 O7 97.63(14) . 2_545 ?
F1 Ti1 O7 92.3(4) . 2_545 ?
O7 Ti1 O5 92.0(4) . 1_454 ?
F1 Ti1 O5 167.6(3) . 1_454 ?
O7 Ti1 O5 90.7(4) 2_545 1_454 ?
O7 Ti1 O4 94.2(4) . 1_565 ?
F1 Ti1 O4 87.9(4) . 1_565 ?
O7 Ti1 O4 167.9(4) 2_545 1_565 ?
O5 Ti1 O4 86.7(4) 1_454 1_565 ?
O7 Ti1 O3 168.2(4) . . ?
F1 Ti1 O3 91.8(4) . . ?
O7 Ti1 O3 85.5(4) 2_545 . ?
O5 Ti1 O3 76.5(4) 1_454 . ?
O4 Ti1 O3 82.5(3) 1_565 . ?
Pb1 Br1 Pb2 92.87(4) . 2_746 ?
Pb1 Br1 Pb1 123.77(4) . 1_565 ?
Pb2 Br1 Pb1 81.26(3) 2_746 1_565 ?
Se1 O1 Pb1 105.2(5) . 2_756 ?
Se1 O1 Pb1 113.1(5) . . ?
Pb1 O1 Pb1 116.8(4) 2_756 . ?
Se1 O1 Pb2 102.3(5) . 1_545 ?
Pb1 O1 Pb2 100.8(3) 2_756 1_545 ?
Pb1 O1 Pb2 116.8(4) . 1_545 ?
Se2 O2 Pb2 109.4(4) . 2_736 ?
Se2 O2 Pb1 131.2(4) . . ?
Pb2 O2 Pb1 105.4(3) 2_736 . ?
Se2 O3 Ti1 117.9(5) . . ?
Se2 O3 Pb2 116.0(5) . 2_746 ?
Ti1 O3 Pb2 109.0(3) . 2_746 ?
Se2 O4 Ti1 124.6(6) . 1_545 ?
Se1 O5 Ti1 121.5(5) . 1_656 ?
Se1 O5 Pb2 103.7(4) . 1_545 ?
Ti1 O5 Pb2 124.6(4) 1_656 1_545 ?
Se1 O6 Pb1 107.9(5) . 1_565 ?
Se1 O6 Pb2 122.0(5) . . ?
Pb1 O6 Pb2 112.6(3) 1_565 . ?
Se1 O6 Pb1 97.7(4) . 2_756 ?
Pb1 O6 Pb1 107.0(3) 1_565 2_756 ?
Pb2 O6 Pb1 107.7(4) . 2_756 ?
Ti1 O7 Ti1 155.5(5) . 2 ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.277

_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_A1_a
_database_code_depnum_ccdc_archive 'CCDC 1946013'
loop_
_audit_author_name
_audit_author_address
'Lili Liu'
;University of Houston
United States of America
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br O8 Pb2 Se2 V'
_chemical_formula_weight         831.15

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'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.4031(13)
_cell_length_b                   5.3527(8)
_cell_length_c                   10.8019(16)
_cell_angle_alpha                90
_cell_angle_beta                 112.100(2)
_cell_angle_gamma                90
_cell_volume                     450.16(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2088
_cell_measurement_theta_min      2.6419
_cell_measurement_theta_max      27.4474

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.132
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    50.861
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2756
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1903
_reflns_number_gt                1863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)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
_refine_ls_extinction_coef       0.0073(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1903
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0412
_refine_ls_wR_factor_gt          0.0410
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Pb1 Pb 0.67697(5) -0.02560(9) 0.17676(4) 0.01669(13) Uani 1 1 d . . . . .
Pb2 Pb 1.20035(5) 1.02599(6) 0.49935(4) 0.01366(11) Uani 1 1 d . . . . .
Se1 Se 0.99440(12) 0.52841(19) 0.27430(9) 0.00817(19) Uani 1 1 d . . . . .
Se2 Se 0.37875(11) -0.48163(19) 0.19006(9) 0.00721(18) Uani 1 1 d . . . . .
Br1 Br 1.39328(14) 0.5378(2) 0.55808(11) 0.0174(2) Uani 1 1 d . . . . .
V1 V 0.15364(19) 0.0078(4) 0.05717(15) 0.0070(3) Uani 1 1 d . . . . .
O1 O 0.3255(11) -0.2547(13) 0.0655(9) 0.0135(18) Uani 1 1 d . . . . .
O2 O 0.9450(12) 0.7472(16) 0.3713(9) 0.0149(18) Uani 1 1 d . . . . .
O3 O -0.0195(10) -0.1768(12) -0.0285(7) 0.0112(16) Uani 1 1 d . . . . .
O4 O 0.1736(9) -0.0235(17) 0.2116(7) 0.0149(15) Uani 1 1 d . . . . .
O5 O 0.3665(11) -0.7445(13) 0.0976(8) 0.0109(17) Uani 1 1 d . . . . .
O6 O 0.9257(12) 0.2703(15) 0.3304(8) 0.016(2) Uani 1 1 d . . . . .
O7 O 0.5921(9) -0.4378(13) 0.2527(7) 0.0124(15) Uani 1 1 d . . . . .
O8 O 0.8317(10) 0.5993(14) 0.1283(7) 0.0144(17) 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
Pb1 O7 2.547(7) . ?
Pb1 O8 2.551(7) 1_545 ?
Pb1 O6 2.650(9) . ?
Pb1 O2 2.722(9) 1_545 ?
Pb1 Br1 3.1528(11) 2_746 ?
Pb2 O2 2.476(9) 2_756 ?
Pb2 O2 2.552(9) . ?
Pb2 O7 2.596(7) 2_766 ?
Pb2 O6 2.683(9) 1_565 ?
Pb2 Br1 3.0144(12) . ?
Pb2 Br1 3.1243(12) 1_565 ?
Se1 O6 1.695(8) . ?
Se1 O8 1.697(8) . ?
Se1 O2 1.723(8) . ?
Se2 O7 1.677(7) . ?
Se2 O5 1.706(7) . ?
Se2 O1 1.742(8) . ?
Br1 Pb2 3.1243(12) 1_545 ?
Br1 Pb1 3.1528(11) 2_756 ?
V1 O4 1.622(6) . ?
V1 O3 1.714(8) . ?
V1 O3 1.988(7) 2 ?
V1 O1 1.992(8) . ?
V1 O8 2.110(7) 2_645 ?
V1 O5 2.135(8) 1_565 ?
O2 Pb2 2.476(9) 2_746 ?
O2 Pb1 2.721(9) 1_565 ?
O3 V1 1.988(7) 2_545 ?
O5 V1 2.135(8) 1_545 ?
O6 Pb2 2.683(9) 1_545 ?
O7 Pb2 2.596(7) 2_736 ?
O8 V1 2.110(7) 2_655 ?
O8 Pb1 2.551(7) 1_565 ?

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
O7 Pb1 O8 67.1(2) . 1_545 ?
O7 Pb1 O6 124.5(2) . . ?
O8 Pb1 O6 104.8(3) 1_545 . ?
O7 Pb1 O2 67.4(2) . 1_545 ?
O8 Pb1 O2 57.9(3) 1_545 1_545 ?
O6 Pb1 O2 63.6(2) . 1_545 ?
O7 Pb1 Br1 68.27(16) . 2_746 ?
O8 Pb1 Br1 123.72(16) 1_545 2_746 ?
O6 Pb1 Br1 74.92(18) . 2_746 ?
O2 Pb1 Br1 74.34(19) 1_545 2_746 ?
O2 Pb2 O2 95.3(2) 2_756 . ?
O2 Pb2 O7 70.4(3) 2_756 2_766 ?
O2 Pb2 O7 134.8(3) . 2_766 ?
O2 Pb2 O6 70.7(3) 2_756 1_565 ?
O2 Pb2 O6 65.4(2) . 1_565 ?
O7 Pb2 O6 137.5(2) 2_766 1_565 ?
O2 Pb2 Br1 129.5(2) 2_756 . ?
O2 Pb2 Br1 83.3(2) . . ?
O7 Pb2 Br1 75.42(16) 2_766 . ?
O6 Pb2 Br1 145.35(18) 1_565 . ?
O2 Pb2 Br1 78.1(2) 2_756 1_565 ?
O2 Pb2 Br1 152.8(2) . 1_565 ?
O7 Pb2 Br1 68.23(16) 2_766 1_565 ?
O6 Pb2 Br1 87.63(18) 1_565 1_565 ?
Br1 Pb2 Br1 121.37(4) . 1_565 ?
O6 Se1 O8 104.5(4) . . ?
O6 Se1 O2 98.3(4) . . ?
O8 Se1 O2 96.8(4) . . ?
O7 Se2 O5 99.9(4) . . ?
O7 Se2 O1 98.0(4) . . ?
O5 Se2 O1 100.5(4) . . ?
Pb2 Br1 Pb2 121.37(4) . 1_545 ?
Pb2 Br1 Pb1 90.84(3) . 2_756 ?
Pb2 Br1 Pb1 80.21(3) 1_545 2_756 ?
O4 V1 O3 103.5(4) . . ?
O4 V1 O3 94.7(4) . 2 ?
O3 V1 O3 95.12(13) . 2 ?
O4 V1 O1 95.0(4) . . ?
O3 V1 O1 94.1(3) . . ?
O3 V1 O1 164.7(3) 2 . ?
O4 V1 O8 168.6(4) . 2_645 ?
O3 V1 O8 87.8(3) . 2_645 ?
O3 V1 O8 83.6(3) 2 2_645 ?
O1 V1 O8 84.6(3) . 2_645 ?
O4 V1 O5 95.7(4) . 1_565 ?
O3 V1 O5 160.7(3) . 1_565 ?
O3 V1 O5 83.5(3) 2 1_565 ?
O1 V1 O5 83.8(3) . 1_565 ?
O8 V1 O5 72.9(3) 2_645 1_565 ?
Se2 O1 V1 119.9(5) . . ?
Se1 O2 Pb2 107.5(4) . 2_746 ?
Se1 O2 Pb2 112.4(4) . . ?
Pb2 O2 Pb2 117.8(4) 2_746 . ?
Se1 O2 Pb1 98.8(4) . 1_565 ?
Pb2 O2 Pb1 102.1(3) 2_746 1_565 ?
Pb2 O2 Pb1 116.1(3) . 1_565 ?
V1 O3 V1 152.9(4) . 2_545 ?
Se2 O5 V1 119.5(4) . 1_545 ?
Se1 O6 Pb1 123.9(4) . . ?
Se1 O6 Pb2 108.6(4) . 1_545 ?
Pb1 O6 Pb2 114.1(3) . 1_545 ?
Se2 O7 Pb1 112.2(3) . . ?
Se2 O7 Pb2 127.4(3) . 2_736 ?
Pb1 O7 Pb2 103.7(2) . 2_736 ?
Se1 O8 V1 121.1(4) . 2_655 ?
Se1 O8 Pb1 106.2(3) . 1_565 ?
V1 O8 Pb1 126.4(3) 2_655 1_565 ?

_refine_diff_density_max         1.520
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.215

_shelxl_version_number           2013-4

