# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_BrF2GaO6Pb2Se2
_database_code_depnum_ccdc_archive 'CCDC 2012928'
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br F2 Ga O6 Pb2 Se2'
_chemical_formula_sum            'Br F2 Ga O6 Pb2 Se2'
_chemical_formula_weight         855.93
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3926(6)
_cell_length_b                   5.4095(3)
_cell_length_c                   10.6751(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.049(8)
_cell_angle_gamma                90
_cell_volume                     452.31(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    288(11)
_cell_measurement_theta_max      29.3940
_cell_measurement_theta_min      3.9890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    52.583
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    6.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.844
_diffrn_ambient_temperature      288(11)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1533
_reflns_number_total             1580
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.342
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.121(17)
_refine_ls_extinction_coef       0.0076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1580
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.061
_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)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.879(17)
 0.121(17)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Pb1 Pb 0.80142(7) -0.23857(9) 1.00920(6) 0.0143(2) Uani 1 1 d . . . . .
Pb2 Pb 0.67587(7) 0.31092(14) 0.68419(7) 0.0181(2) Uani 1 1 d . . . . .
Se2 Se 0.99112(17) -0.2395(3) 0.77251(15) 0.0094(3) Uani 1 1 d . . . . .
Se1 Se 0.37749(17) 0.7653(3) 0.69363(15) 0.0086(3) Uani 1 1 d . . . . .
Br1 Br 0.6152(2) 0.2473(3) 0.95178(18) 0.0181(4) Uani 1 1 d . . . . .
Ga1 Ga 0.17866(18) 1.2630(3) 0.55181(16) 0.0073(4) Uani 1 1 d . . . . .
O1 O 0.9410(17) -0.466(2) 0.8640(16) 0.015(3) Uani 1 1 d . . . . .
F2 F 0.1718(12) 1.304(2) 0.7206(10) 0.021(2) Uani 1 1 d . . . . .
O2 O 0.9247(16) 0.010(2) 0.8366(14) 0.017(3) Uani 1 1 d . . . . .
O6 O 0.3740(16) 1.032(2) 0.6036(14) 0.012(3) Uani 1 1 d . . . . .
O4 O 0.5881(13) 0.720(2) 0.7640(13) 0.015(3) Uani 1 1 d . . . . .
F1 F -0.0227(12) 1.4742(17) 0.4723(11) 0.016(2) Uani 1 1 d . . . . .
O5 O 0.3331(16) 0.549(2) 0.5681(14) 0.013(3) Uani 1 1 d . . . . .
O3 O 0.8229(14) -0.295(2) 0.6252(12) 0.016(3) 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 Br1 3.1407(18) 1_545 ?
Pb1 Br1 3.0065(18) . ?
Pb1 O1 2.567(15) . ?
Pb1 O1 2.565(13) 2_757 ?
Pb1 O2 2.669(13) 2_747 ?
Pb1 O4 2.596(12) 1_545 ?
Pb2 Br1 3.095(2) . ?
Pb2 O1 2.650(14) 1_565 ?
Pb2 O2 2.686(13) . ?
Pb2 O4 2.573(11) . ?
Pb2 O3 2.649(12) 1_565 ?
Se2 O1 1.711(14) . ?
Se2 O2 1.696(13) . ?
Se2 O3 1.721(12) . ?
Se1 O6 1.730(12) . ?
Se1 O4 1.672(10) . ?
Se1 O5 1.717(13) . ?
Br1 Pb1 3.1407(18) 1_565 ?
Ga1 F2 1.837(10) . ?
Ga1 O6 1.974(12) . ?
Ga1 F1 1.995(9) 2_546 ?
Ga1 F1 1.962(9) . ?
Ga1 O5 1.985(12) 1_565 ?
Ga1 O3 1.911(13) 2_666 ?
O1 Pb1 2.565(13) 2_747 ?
O1 Pb2 2.650(14) 1_545 ?
O2 Pb1 2.669(13) 2_757 ?
O4 Pb1 2.596(12) 1_565 ?
F1 Ga1 1.995(9) 2_556 ?
O5 Ga1 1.985(12) 1_545 ?
O3 Pb2 2.649(12) 1_545 ?
O3 Ga1 1.911(13) 2_636 ?

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 123.27(6) . 1_545 ?
O1 Pb1 Br1 151.4(3) 2_757 1_545 ?
O1 Pb1 Br1 76.2(3) . 1_545 ?
O1 Pb1 Br1 127.8(3) . . ?
O1 Pb1 Br1 83.3(3) 2_757 . ?
O1 Pb1 O1 96.5(3) 2_757 . ?
O1 Pb1 O2 69.5(4) . 2_747 ?
O1 Pb1 O2 65.9(4) 2_757 2_747 ?
O1 Pb1 O4 136.6(4) 2_757 1_545 ?
O1 Pb1 O4 69.5(4) . 1_545 ?
O2 Pb1 Br1 85.8(3) 2_747 1_545 ?
O2 Pb1 Br1 147.2(3) 2_747 . ?
O4 Pb1 Br1 67.2(3) 1_545 1_545 ?
O4 Pb1 Br1 75.5(2) 1_545 . ?
O4 Pb1 O2 135.0(4) 1_545 2_747 ?
O1 Pb2 Br1 75.9(3) 1_565 . ?
O1 Pb2 O2 64.5(4) 1_565 . ?
O2 Pb2 Br1 74.0(3) . . ?
O4 Pb2 Br1 68.2(3) . . ?
O4 Pb2 O1 68.5(4) . 1_565 ?
O4 Pb2 O2 125.0(4) . . ?
O4 Pb2 O3 66.4(4) . 1_565 ?
O3 Pb2 Br1 123.6(3) 1_565 . ?
O3 Pb2 O1 57.6(4) 1_565 1_565 ?
O3 Pb2 O2 107.7(4) 1_565 . ?
O1 Se2 O3 96.2(6) . . ?
O2 Se2 O1 99.0(6) . . ?
O2 Se2 O3 103.1(6) . . ?
O4 Se1 O6 100.1(6) . . ?
O4 Se1 O5 98.6(6) . . ?
O5 Se1 O6 100.4(6) . . ?
Pb1 Br1 Pb1 123.27(6) . 1_565 ?
Pb1 Br1 Pb2 92.27(5) . . ?
Pb2 Br1 Pb1 81.17(4) . 1_565 ?
F2 Ga1 O6 96.7(5) . . ?
F2 Ga1 F1 91.7(5) . . ?
F2 Ga1 F1 88.3(5) . 2_546 ?
F2 Ga1 O5 94.0(5) . 1_565 ?
F2 Ga1 O3 176.7(5) . 2_666 ?
O6 Ga1 F1 89.0(5) . 2_546 ?
O6 Ga1 O5 91.0(5) . 1_565 ?
F1 Ga1 O6 171.2(5) . . ?
F1 Ga1 F1 88.68(12) . 2_546 ?
F1 Ga1 O5 91.0(5) . 1_565 ?
O5 Ga1 F1 177.7(5) 1_565 2_546 ?
O3 Ga1 O6 83.3(5) 2_666 . ?
O3 Ga1 F1 88.4(5) 2_666 2_546 ?
O3 Ga1 F1 88.2(5) 2_666 . ?
O3 Ga1 O5 89.3(6) 2_666 1_565 ?
Pb1 O1 Pb1 116.0(6) 2_747 . ?
Pb1 O1 Pb2 102.1(5) . 1_545 ?
Pb1 O1 Pb2 116.7(5) 2_747 1_545 ?
Se2 O1 Pb1 112.3(6) . 2_747 ?
Se2 O1 Pb1 105.1(6) . . ?
Se2 O1 Pb2 103.1(7) . 1_545 ?
Pb1 O2 Pb2 112.0(5) 2_757 . ?
Se2 O2 Pb1 108.6(6) . 2_757 ?
Se2 O2 Pb2 122.3(7) . . ?
Se1 O6 Ga1 122.0(7) . . ?
Pb2 O4 Pb1 103.4(4) . 1_565 ?
Se1 O4 Pb1 132.5(7) . 1_565 ?
Se1 O4 Pb2 111.0(5) . . ?
Ga1 F1 Ga1 159.2(5) . 2_556 ?
Se1 O5 Ga1 123.5(7) . 1_545 ?
Se2 O3 Pb2 102.9(5) . 1_545 ?
Se2 O3 Ga1 125.9(6) . 2_636 ?
Ga1 O3 Pb2 122.0(6) 2_636 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.879(17)
2 0.121(17)

####################################################################### 
# 
# 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_BrNbO8Pb2Se2
_database_code_depnum_ccdc_archive 'CCDC 2012929'
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br Nb O8 Pb2 Se2'
_chemical_formula_sum            'Br Nb O8 Pb2 Se2'
_chemical_formula_weight         873.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.5893(9)
_cell_length_b                   5.4553(4)
_cell_length_c                   10.8098(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.962(12)
_cell_angle_gamma                90
_cell_volume                     469.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    296.29(10)
_cell_measurement_theta_max      29.6290
_cell_measurement_theta_min      3.8300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    48.965
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    6.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6932
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.003
_diffrn_reflns_theta_min         3.816
_diffrn_ambient_temperature      296.29(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.803
_reflns_number_gt                2269
_reflns_number_total             2361
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.324
_refine_ls_abs_structure_details 
;
 Flack x determined using 911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(7)
_refine_ls_extinction_coef       0.0063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.019
_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)+(0.0073P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Pb1 Pb -0.19107(5) -0.02397(7) 0.51747(4) 0.01358(13) Uani 1 1 d . . . . .
Pb2 Pb 0.31703(6) 0.02871(9) 0.80768(4) 0.01640(14) Uani 1 1 d . . . . .
Nb1 Nb 0.84146(11) 0.97347(18) 0.93277(8) 0.00534(19) Uani 1 1 d . . . . .
Se1 Se 0.01430(12) 0.4705(2) 0.72731(9) 0.0077(2) Uani 1 1 d . . . . .
Se2 Se 0.61412(13) 0.4756(2) 0.79942(10) 0.0069(2) Uani 1 1 d . . . . .
Br1 Br -0.37956(15) 0.4573(2) 0.45188(12) 0.0166(3) Uani 1 1 d . . . . .
O3 O 0.0786(12) 0.7225(16) 0.6673(9) 0.014(2) Uani 1 1 d . U . . .
O1 O 0.0598(11) 0.2475(16) 0.6320(9) 0.0112(18) Uani 1 1 d . . . . .
O4 O 0.4066(10) 0.4293(16) 0.7379(8) 0.0153(18) Uani 1 1 d . . . . .
O6 O 0.6263(11) 0.7407(15) 0.8889(10) 0.0132(19) Uani 1 1 d . . . . .
O7 O 0.9700(10) 0.6720(14) 0.9643(8) 0.0103(17) Uani 1 1 d . . . . .
O8 O 0.8253(10) 1.0296(19) 0.7678(7) 0.0177(18) Uani 1 1 d . . . . .
O5 O 0.6722(12) 0.2583(15) 0.9261(9) 0.0133(19) Uani 1 1 d . . . . .
O2 O 0.1797(11) 0.4068(15) 0.8715(8) 0.0118(17) Uani 1 1 d . U . . .


_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 3.2051(14) 1_545 ?
Pb1 Br1 3.0263(13) . ?
Pb1 O3 2.664(9) 1_545 ?
Pb1 O1 2.608(9) 2_546 ?
Pb1 O1 2.525(9) . ?
Pb1 O4 2.700(8) 2_546 ?
Pb1 O8 2.672(8) 1_445 ?
Pb2 Br1 3.0725(13) 2_546 ?
Pb2 O3 2.639(9) 1_545 ?
Pb2 O1 2.603(9) . ?
Pb2 O4 2.524(9) . ?
Pb2 O2 2.594(9) . ?
Nb1 O6 2.144(9) . ?
Nb1 O7 1.920(8) 2_757 ?
Nb1 O7 1.938(8) . ?
Nb1 O8 1.763(8) . ?
Nb1 O5 2.110(9) 1_565 ?
Nb1 O2 2.220(8) 2_657 ?
Se1 O3 1.698(9) . ?
Se1 O1 1.731(9) . ?
Se1 O2 1.707(8) . ?
Se2 O4 1.673(8) . ?
Se2 O6 1.721(9) . ?
Se2 O5 1.738(9) . ?
Br1 Pb1 3.2051(14) 1_565 ?
Br1 Pb2 3.0724(13) 2_556 ?
O3 Pb1 2.664(9) 1_565 ?
O3 Pb2 2.639(9) 1_565 ?
O1 Pb1 2.608(9) 2_556 ?
O4 Pb1 2.700(8) 2_556 ?
O7 Nb1 1.920(8) 2_747 ?
O8 Pb1 2.672(8) 1_665 ?
O5 Nb1 2.110(9) 1_545 ?
O2 Nb1 2.220(8) 2_647 ?

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 122.17(4) . 1_545 ?
O3 Pb1 Br1 149.34(19) 1_545 . ?
O3 Pb1 Br1 85.90(19) 1_545 1_545 ?
O3 Pb1 O4 132.9(3) 1_545 2_546 ?
O3 Pb1 O8 74.7(3) 1_545 1_445 ?
O1 Pb1 Br1 153.4(2) . 1_545 ?
O1 Pb1 Br1 75.0(2) 2_546 1_545 ?
O1 Pb1 Br1 125.9(2) 2_546 . ?
O1 Pb1 Br1 83.7(2) . . ?
O1 Pb1 O3 67.5(3) . 1_545 ?
O1 Pb1 O3 69.5(3) 2_546 1_545 ?
O1 Pb1 O1 95.56(19) . 2_546 ?
O1 Pb1 O4 67.1(3) 2_546 2_546 ?
O1 Pb1 O4 133.6(3) . 2_546 ?
O1 Pb1 O8 143.9(3) 2_546 1_445 ?
O1 Pb1 O8 74.2(3) . 1_445 ?
O4 Pb1 Br1 74.95(18) 2_546 . ?
O4 Pb1 Br1 66.05(19) 2_546 1_545 ?
O8 Pb1 Br1 98.7(2) 1_445 1_545 ?
O8 Pb1 Br1 87.9(2) 1_445 . ?
O8 Pb1 O4 143.3(3) 1_445 2_546 ?
O3 Pb2 Br1 76.0(2) 1_545 2_546 ?
O1 Pb2 Br1 77.4(2) . 2_546 ?
O1 Pb2 O3 66.8(3) . 1_545 ?
O4 Pb2 Br1 70.1(2) . 2_546 ?
O4 Pb2 O3 129.4(3) . 1_545 ?
O4 Pb2 O1 69.8(3) . . ?
O4 Pb2 O2 67.1(3) . . ?
O2 Pb2 Br1 126.57(18) . 2_546 ?
O2 Pb2 O3 108.9(3) . 1_545 ?
O2 Pb2 O1 58.9(3) . . ?
O6 Nb1 O2 75.1(3) . 2_657 ?
O7 Nb1 O6 158.9(4) 2_757 . ?
O7 Nb1 O6 85.6(3) . . ?
O7 Nb1 O7 94.32(12) 2_757 . ?
O7 Nb1 O5 91.5(4) 2_757 1_565 ?
O7 Nb1 O5 166.0(4) . 1_565 ?
O7 Nb1 O2 86.4(3) . 2_657 ?
O7 Nb1 O2 83.8(3) 2_757 2_657 ?
O8 Nb1 O6 98.3(4) . . ?
O8 Nb1 O7 102.6(4) . 2_757 ?
O8 Nb1 O7 98.6(4) . . ?
O8 Nb1 O5 92.6(4) . 1_565 ?
O8 Nb1 O2 171.4(3) . 2_657 ?
O5 Nb1 O6 84.4(3) 1_565 . ?
O5 Nb1 O2 81.5(3) 1_565 2_657 ?
O3 Se1 O1 99.4(4) . . ?
O3 Se1 O2 103.6(4) . . ?
O2 Se1 O1 96.0(4) . . ?
O4 Se2 O6 100.5(4) . . ?
O4 Se2 O5 99.2(4) . . ?
O6 Se2 O5 101.0(4) . . ?
Pb1 Br1 Pb1 122.17(4) . 1_565 ?
Pb1 Br1 Pb2 93.61(4) . 2_556 ?
Pb2 Br1 Pb1 81.01(3) 2_556 1_565 ?
Pb2 O3 Pb1 109.4(3) 1_565 1_565 ?
Se1 O3 Pb1 108.6(5) . 1_565 ?
Se1 O3 Pb2 125.9(4) . 1_565 ?
Pb1 O1 Pb1 117.6(3) . 2_556 ?
Pb1 O1 Pb2 115.1(3) . . ?
Pb2 O1 Pb1 103.0(3) . 2_556 ?
Se1 O1 Pb1 111.3(4) . . ?
Se1 O1 Pb1 106.2(4) . 2_556 ?
Se1 O1 Pb2 102.0(4) . . ?
Pb2 O4 Pb1 102.6(3) . 2_556 ?
Se2 O4 Pb1 127.8(5) . 2_556 ?
Se2 O4 Pb2 114.2(4) . . ?
Se2 O6 Nb1 119.2(5) . . ?
Nb1 O7 Nb1 151.9(5) 2_747 . ?
Nb1 O8 Pb1 163.7(6) . 1_665 ?
Se2 O5 Nb1 121.3(5) . 1_545 ?
Nb1 O2 Pb2 126.2(3) 2_647 . ?
Se1 O2 Pb2 103.0(4) . . ?
Se1 O2 Nb1 120.0(4) . 2_647 ?

_olex2_submission_special_instructions 'No special instructions were received'
