# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_long-b
_database_code_depnum_ccdc_archive 'CCDC 2496401'
loop_
_audit_author_name
_audit_author_address
'Min zhang'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-10-19 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2025-04-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba Br2 Cd O3 Se'
_chemical_formula_sum            'Ba Br2 Cd O3 Se'
_chemical_formula_weight         536.52
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        Pnma
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.2162(15)
_cell_length_b                   5.5496(10)
_cell_length_c                   13.422(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     686.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7982
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.165
_shelx_estimated_absorpt_T_min   0.135
_exptl_absorpt_coefficient_mu    25.661
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.4254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1502 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.5705.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13663
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                831
_reflns_number_total             865
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0165
_refine_ls_restrained_S_all      1.158
_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)+(0.0153P)²+1.0267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0367
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Ba01 Ba 0.58284(3) 0.750000 0.20112(2) 0.01513(9) Uani 1 2 d S T P . .
Cd02 Cd 0.39380(3) 0.250000 0.38194(2) 0.01342(10) Uani 1 2 d S T P . .
Se03 Se 0.27356(4) 0.250000 0.16047(3) 0.01053(11) Uani 1 2 d S T P . .
Br04 Br 0.13197(5) 0.250000 0.46013(4) 0.02054(12) Uani 1 2 d S T P . .
Br05 Br 0.43878(6) -0.250000 0.43156(3) 0.02178(13) Uani 1 2 d S T P . .
O006 O 0.3326(2) 0.4825(4) 0.23148(16) 0.0172(5) Uani 1 1 d . . . . .
O1 O 0.0985(3) 0.250000 0.1980(3) 0.0270(8) 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
Ba01 Se03 3.7736(5) 6_666 ?
Ba01 Se03 3.7736(5) 6_656 ?
Ba01 Br04 3.5480(6) 6_656 ?
Ba01 Br04 3.5480(6) 6_666 ?
Ba01 Br05 3.7326(8) 6_666 ?
Ba01 Br05 3.3659(8) 1_565 ?
Ba01 O006 2.773(2) . ?
Ba01 O006 2.885(2) 6_656 ?
Ba01 O006 2.773(2) 7_575 ?
Ba01 O006 2.885(2) 4_565 ?
Ba01 O1 3.0907(16) 6_656 ?
Ba01 O1 3.0907(16) 6_666 ?
Cd02 Br04 2.6314(6) . ?
Cd02 Br05 2.8836(5) 1_565 ?
Cd02 Br05 2.8835(5) . ?
Cd02 Br05 2.9403(7) 5_656 ?
Cd02 O006 2.462(2) 7_565 ?
Cd02 O006 2.462(2) . ?
Cd02 O1 2.170(3) 6_656 ?
Se03 O006 1.694(2) . ?
Se03 O006 1.694(2) 7_565 ?
Se03 O1 1.691(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
Se03 Ba01 Se03 94.669(16) 6_666 6_656 ?
Br04 Ba01 Se03 144.679(13) 6_666 6_656 ?
Br04 Ba01 Se03 70.474(15) 6_656 6_656 ?
Br04 Ba01 Se03 144.679(13) 6_656 6_666 ?
Br04 Ba01 Se03 70.474(15) 6_666 6_666 ?
Br04 Ba01 Br04 102.90(2) 6_656 6_666 ?
Br04 Ba01 Br05 66.223(10) 6_666 6_666 ?
Br04 Ba01 Br05 66.223(10) 6_656 6_666 ?
Br05 Ba01 Se03 74.417(12) 1_565 6_666 ?
Br05 Ba01 Se03 79.951(12) 6_666 6_656 ?
Br05 Ba01 Se03 79.951(12) 6_666 6_666 ?
Br05 Ba01 Se03 74.417(13) 1_565 6_656 ?
Br05 Ba01 Br04 127.651(10) 1_565 6_666 ?
Br05 Ba01 Br04 127.651(10) 1_565 6_656 ?
Br05 Ba01 Br05 141.728(15) 1_565 6_666 ?
O006 Ba01 Se03 135.13(5) 7_575 6_656 ?
O006 Ba01 Se03 135.13(5) . 6_666 ?
O006 Ba01 Se03 25.25(4) 6_656 6_656 ?
O006 Ba01 Se03 25.25(4) 4_565 6_666 ?
O006 Ba01 Se03 81.51(5) 4_565 6_656 ?
O006 Ba01 Se03 85.49(5) 7_575 6_666 ?
O006 Ba01 Se03 85.49(5) . 6_656 ?
O006 Ba01 Se03 81.51(5) 6_656 6_666 ?
O006 Ba01 Br04 119.47(4) 6_656 6_666 ?
O006 Ba01 Br04 127.92(5) . 6_666 ?
O006 Ba01 Br04 127.92(5) 7_575 6_656 ?
O006 Ba01 Br04 119.47(4) 4_565 6_656 ?
O006 Ba01 Br04 77.11(5) 7_575 6_666 ?
O006 Ba01 Br04 77.12(5) . 6_656 ?
O006 Ba01 Br04 71.76(5) 4_565 6_666 ?
O006 Ba01 Br04 71.76(5) 6_656 6_656 ?
O006 Ba01 Br05 56.51(4) 4_565 6_666 ?
O006 Ba01 Br05 143.23(4) . 6_666 ?
O006 Ba01 Br05 62.41(5) 7_575 1_565 ?
O006 Ba01 Br05 91.53(4) 4_565 1_565 ?
O006 Ba01 Br05 143.23(4) 7_575 6_666 ?
O006 Ba01 Br05 56.51(4) 6_656 6_666 ?
O006 Ba01 Br05 62.41(5) . 1_565 ?
O006 Ba01 Br05 91.53(4) 6_656 1_565 ?
O006 Ba01 O006 110.00(7) . 6_656 ?
O006 Ba01 O006 64.75(9) . 7_575 ?
O006 Ba01 O006 61.94(9) 4_565 6_656 ?
O006 Ba01 O006 110.00(7) 7_575 4_565 ?
O006 Ba01 O006 153.273(18) . 4_565 ?
O006 Ba01 O006 153.274(18) 7_575 6_656 ?
O006 Ba01 O1 106.71(7) 6_656 6_666 ?
O006 Ba01 O1 117.07(7) 7_575 6_656 ?
O006 Ba01 O1 59.58(7) 7_575 6_666 ?
O006 Ba01 O1 50.47(7) 4_565 6_666 ?
O006 Ba01 O1 117.07(7) . 6_666 ?
O006 Ba01 O1 106.71(7) 4_565 6_656 ?
O006 Ba01 O1 59.58(7) . 6_656 ?
O006 Ba01 O1 50.47(7) 6_656 6_656 ?
O1 Ba01 Se03 115.02(6) 6_656 6_666 ?
O1 Ba01 Se03 115.02(6) 6_666 6_656 ?
O1 Ba01 Se03 26.17(6) 6_666 6_666 ?
O1 Ba01 Se03 26.17(6) 6_656 6_656 ?
O1 Ba01 Br04 63.84(6) 6_656 6_656 ?
O1 Ba01 Br04 63.84(6) 6_666 6_666 ?
O1 Ba01 Br04 164.44(6) 6_656 6_666 ?
O1 Ba01 Br04 164.44(6) 6_666 6_656 ?
O1 Ba01 Br05 67.41(6) 6_656 1_565 ?
O1 Ba01 Br05 67.41(6) 6_666 1_565 ?
O1 Ba01 Br05 99.67(6) 6_666 6_666 ?
O1 Ba01 Br05 99.67(6) 6_656 6_666 ?
O1 Ba01 O1 127.74(12) 6_666 6_656 ?
Ba01 Cd02 Ba01 126.253(13) 1_545 6_556 ?
Ba01 Cd02 Ba01 71.309(11) 1_545 6_546 ?
Ba01 Cd02 Ba01 126.253(12) . 6_546 ?
Ba01 Cd02 Ba01 84.123(15) 6_546 6_556 ?
Ba01 Cd02 Ba01 85.771(15) 1_545 . ?
Ba01 Cd02 Ba01 71.309(11) . 6_556 ?
Br04 Cd02 Ba01 128.991(10) . 1_545 ?
Br04 Cd02 Ba01 128.992(10) . . ?
Br04 Cd02 Ba01 58.184(12) . 6_546 ?
Br04 Cd02 Ba01 58.184(12) . 6_556 ?
Br04 Cd02 Br05 98.15(2) . 5_656 ?
Br04 Cd02 Br05 92.277(13) . . ?
Br04 Cd02 Br05 92.277(13) . 1_565 ?
Br05 Cd02 Ba01 126.313(10) 5_656 6_556 ?
Br05 Cd02 Ba01 61.116(14) . 6_546 ?
Br05 Cd02 Ba01 136.963(16) . . ?
Br05 Cd02 Ba01 106.408(14) 5_656 . ?
Br05 Cd02 Ba01 143.734(15) . 6_556 ?
Br05 Cd02 Ba01 61.117(14) 1_565 6_556 ?
Br05 Cd02 Ba01 143.735(15) 1_565 6_546 ?
Br05 Cd02 Ba01 136.964(15) 1_565 1_545 ?
Br05 Cd02 Ba01 106.408(14) 5_656 1_545 ?
Br05 Cd02 Ba01 54.632(14) 1_565 . ?
Br05 Cd02 Ba01 126.313(10) 5_656 6_546 ?
Br05 Cd02 Ba01 54.632(14) . 1_545 ?
Br05 Cd02 Br05 74.215(11) . 5_656 ?
Br05 Cd02 Br05 148.43(2) . 1_565 ?
Br05 Cd02 Br05 74.214(11) 1_565 5_656 ?
O006 Cd02 Ba01 41.66(5) 7_565 1_545 ?
O006 Cd02 Ba01 88.06(5) 7_565 . ?
O006 Cd02 Ba01 88.39(5) . 6_546 ?
O006 Cd02 Ba01 43.09(5) 7_565 6_546 ?
O006 Cd02 Ba01 88.39(5) 7_565 6_556 ?
O006 Cd02 Ba01 41.66(5) . . ?
O006 Cd02 Ba01 88.06(5) . 1_545 ?
O006 Cd02 Ba01 43.09(5) . 6_556 ?
O006 Cd02 Br04 96.73(5) 7_565 . ?
O006 Cd02 Br04 96.73(5) . . ?
O006 Cd02 Br05 73.62(5) 7_565 . ?
O006 Cd02 Br05 144.93(5) . 5_656 ?
O006 Cd02 Br05 136.61(5) . . ?
O006 Cd02 Br05 73.62(5) . 1_565 ?
O006 Cd02 Br05 144.93(5) 7_565 5_656 ?
O006 Cd02 Br05 136.61(5) 7_565 1_565 ?
O006 Cd02 O006 63.21(10) . 7_565 ?
O1 Cd02 Ba01 48.26(4) 6_656 . ?
O1 Cd02 Ba01 117.92(6) 6_656 6_556 ?
O1 Cd02 Ba01 48.26(4) 6_656 1_545 ?
O1 Cd02 Ba01 117.92(6) 6_656 6_546 ?
O1 Cd02 Br04 173.86(9) 6_656 . ?
O1 Cd02 Br05 89.39(3) 6_656 . ?
O1 Cd02 Br05 89.39(3) 6_656 1_565 ?
O1 Cd02 Br05 87.99(9) 6_656 5_656 ?
O1 Cd02 O006 78.07(9) 6_656 . ?
O1 Cd02 O006 78.07(9) 6_656 7_565 ?
Ba01 Se03 Ba01 94.669(17) 6_556 6_546 ?
O006 Se03 Ba01 115.65(8) . 6_546 ?
O006 Se03 Ba01 46.58(7) . 6_556 ?
O006 Se03 Ba01 46.58(7) 7_565 6_546 ?
O006 Se03 Ba01 115.65(8) 7_565 6_556 ?
O006 Se03 O006 99.22(15) 7_565 . ?
O1 Se03 Ba01 53.74(5) . 6_556 ?
O1 Se03 Ba01 53.74(5) . 6_546 ?
O1 Se03 O006 97.99(11) . . ?
O1 Se03 O006 98.00(11) . 7_565 ?
Ba01 Br04 Ba01 116.977(12) 6_546 2_565 ?
Ba01 Br04 Ba01 102.90(2) 6_546 6_556 ?
Ba01 Br04 Ba01 116.977(12) 6_556 2_565 ?
Cd02 Br04 Ba01 82.749(12) . 6_556 ?
Cd02 Br04 Ba01 82.749(12) . 6_546 ?
Cd02 Br04 Ba01 144.971(19) . 2_565 ?
Ba01 Br05 Ba01 84.737(15) 1_545 6_546 ?
Cd02 Br05 Ba01 81.053(12) . 1_545 ?
Cd02 Br05 Ba01 76.319(12) 1_545 6_546 ?
Cd02 Br05 Ba01 81.053(12) 1_545 1_545 ?
Cd02 Br05 Ba01 76.319(12) . 6_546 ?
Cd02 Br05 Ba01 150.146(19) 5_656 6_546 ?
Cd02 Br05 Ba01 125.12(2) 5_656 1_545 ?
Cd02 Br05 Cd02 105.785(11) 1_545 5_656 ?
Cd02 Br05 Cd02 148.43(2) 1_545 . ?
Cd02 Br05 Cd02 105.785(11) . 5_656 ?
Ba01 O006 Ba01 115.74(7) . 6_556 ?
Cd02 O006 Ba01 101.26(7) . 6_556 ?
Cd02 O006 Ba01 102.17(7) . . ?
Se03 O006 Ba01 108.17(10) . 6_556 ?
Se03 O006 Ba01 126.33(11) . . ?
Se03 O006 Cd02 97.81(10) . . ?
Ba01 O1 Ba01 127.74(12) 6_556 6_546 ?
Cd02 O1 Ba01 100.14(7) 6_556 6_546 ?
Cd02 O1 Ba01 100.14(7) 6_556 6_556 ?
Se03 O1 Ba01 100.08(7) . 6_546 ?
Se03 O1 Ba01 100.08(7) . 6_556 ?
Se03 O1 Cd02 133.01(19) . 6_556 ?

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
Ba01 Se03 O006 Ba01 -143.97(17) 6_556 . . . ?
Ba01 Se03 O006 Ba01 -70.73(9) 6_546 . . 6_556 ?
Ba01 Se03 O006 Ba01 145.30(8) 6_546 . . . ?
Ba01 Se03 O006 Cd02 104.62(10) 6_556 . . . ?
Ba01 Se03 O006 Cd02 33.89(9) 6_546 . . . ?
Ba01 Se03 O1 Ba01 131.53(16) 6_546 . . 6_556 ?
Ba01 Se03 O1 Ba01 -131.53(16) 6_556 . . 6_546 ?
Ba01 Se03 O1 Cd02 114.24(8) 6_556 . . 6_556 ?
Ba01 Se03 O1 Cd02 -114.24(8) 6_546 . . 6_556 ?
O006 Se03 O006 Ba01 99.28(13) 7_565 . . . ?
O006 Se03 O006 Ba01 -116.75(8) 7_565 . . 6_556 ?
O006 Se03 O006 Cd02 -12.13(15) 7_565 . . . ?
O006 Se03 O1 Ba01 -15.49(12) 7_565 . . 6_546 ?
O006 Se03 O1 Ba01 15.49(12) . . . 6_556 ?
O006 Se03 O1 Ba01 -116.04(10) . . . 6_546 ?
O006 Se03 O1 Ba01 116.04(10) 7_565 . . 6_556 ?
O006 Se03 O1 Cd02 -129.72(8) 7_565 . . 6_556 ?
O006 Se03 O1 Cd02 129.72(8) . . . 6_556 ?
O1 Se03 O006 Ba01 -17.24(12) . . . 6_556 ?
O1 Se03 O006 Ba01 -161.22(14) . . . . ?
O1 Se03 O006 Cd02 87.38(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_long-cl
_database_code_depnum_ccdc_archive 'CCDC 2496403'
loop_
_audit_author_name
_audit_author_address
'Min zhang'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-10-19 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2025-04-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba2 Cd Cl2 O6 Se2'
_chemical_formula_sum            'Ba2 Cd Cl2 O6 Se2'
_chemical_formula_weight         711.90
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        Pnnm
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   6.7782(8)
_cell_length_b                   13.1189(15)
_cell_length_c                   5.5337(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     492.07(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7396
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   0.294
_shelx_estimated_absorpt_T_min   0.187
_exptl_absorpt_coefficient_mu    17.986
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1584 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.4211.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9291
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                624
_reflns_number_total             628
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       0.058(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.088
_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)+(0.0443P)²+0.4980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Ba01 Ba 0.19010(4) 0.26936(2) 0.000000 0.01160(18) Uani 1 2 d S T P . .
Cd02 Cd 1.000000 0.500000 0.500000 0.01063(19) Uani 1 4 d S T P . .
Se03 Se 0.72962(7) 0.41616(3) 0.000000 0.00979(19) Uani 1 2 d S T P . .
Cl04 Cl 0.67175(17) 0.60643(10) 0.500000 0.0202(3) Uani 1 2 d S T P . .
O005 O 0.8821(4) 0.38253(17) 0.2333(4) 0.0152(5) Uani 1 1 d . . . . .
O006 O 0.5717(6) 0.3185(3) 0.000000 0.0200(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
Ba01 Se03 3.6675(6) 1_455 ?
Ba01 Se03 3.6947(4) 7_565 ?
Ba01 Cl04 3.2533(12) 3_545 ?
Ba01 Cl04 3.3448(8) 5_666 ?
Ba01 Cl04 3.3448(8) 5_665 ?
Ba01 O005 2.869(2) 6_455 ?
Ba01 O005 2.800(2) 4_455 ?
Ba01 O005 2.869(2) 1_455 ?
Ba01 O005 2.800(2) 7_565 ?
Ba01 O006 3.1029(18) 7_565 ?
Ba01 O006 3.1029(18) 7_566 ?
Ba01 O006 2.666(4) . ?
Cd02 Cl04 2.6268(12) . ?
Cd02 Cl04 2.6268(11) 5_766 ?
Cd02 O005 2.279(2) 2_765 ?
Cd02 O005 2.279(2) 5_766 ?
Cd02 O005 2.279(2) 6_556 ?
Cd02 O005 2.279(2) . ?
Se03 O005 1.712(2) 6 ?
Se03 O005 1.712(2) . ?
Se03 O006 1.670(4) . ?

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
Se03 Ba01 Se03 114.056(12) 1_455 7_565 ?
Cl04 Ba01 Se03 67.784(16) 3_545 7_565 ?
Cl04 Ba01 Se03 156.94(2) 5_666 7_565 ?
Cl04 Ba01 Se03 88.99(2) 5_666 1_455 ?
Cl04 Ba01 Se03 88.99(2) 5_665 1_455 ?
Cl04 Ba01 Se03 72.75(3) 3_545 1_455 ?
Cl04 Ba01 Se03 71.40(2) 5_665 7_565 ?
Cl04 Ba01 Cl04 111.63(4) 5_666 5_665 ?
Cl04 Ba01 Cl04 122.08(2) 3_545 5_665 ?
Cl04 Ba01 Cl04 122.08(2) 3_545 5_666 ?
O005 Ba01 Se03 140.28(5) 4_455 1_455 ?
O005 Ba01 Se03 93.25(4) 6_455 7_565 ?
O005 Ba01 Se03 26.22(5) 7_565 7_565 ?
O005 Ba01 Se03 83.82(5) 4_455 7_565 ?
O005 Ba01 Se03 26.99(4) 1_455 1_455 ?
O005 Ba01 Se03 136.95(5) 1_455 7_565 ?
O005 Ba01 Se03 26.99(4) 6_455 1_455 ?
O005 Ba01 Se03 140.28(5) 7_565 1_455 ?
O005 Ba01 Cl04 77.32(5) 7_565 5_665 ?
O005 Ba01 Cl04 83.28(5) 7_565 3_545 ?
O005 Ba01 Cl04 77.96(5) 1_455 3_545 ?
O005 Ba01 Cl04 130.73(5) 7_565 5_666 ?
O005 Ba01 Cl04 77.96(5) 6_455 3_545 ?
O005 Ba01 Cl04 65.12(5) 1_455 5_666 ?
O005 Ba01 Cl04 108.90(5) 1_455 5_665 ?
O005 Ba01 Cl04 130.73(5) 4_455 5_665 ?
O005 Ba01 Cl04 83.28(5) 4_455 3_545 ?
O005 Ba01 Cl04 108.90(5) 6_455 5_666 ?
O005 Ba01 Cl04 65.12(5) 6_455 5_665 ?
O005 Ba01 Cl04 77.32(5) 4_455 5_666 ?
O005 Ba01 O005 117.99(4) 7_565 6_455 ?
O005 Ba01 O005 117.99(4) 4_455 1_455 ?
O005 Ba01 O005 63.61(9) 7_565 4_455 ?
O005 Ba01 O005 160.67(8) 4_455 6_455 ?
O005 Ba01 O005 160.67(8) 7_565 1_455 ?
O005 Ba01 O005 53.49(8) 6_455 1_455 ?
O005 Ba01 O006 113.91(8) 6_455 7_566 ?
O005 Ba01 O006 113.91(8) 1_455 7_565 ?
O005 Ba01 O006 66.59(8) 6_455 7_565 ?
O005 Ba01 O006 52.12(8) 4_455 7_566 ?
O005 Ba01 O006 52.12(8) 7_565 7_565 ?
O005 Ba01 O006 109.02(8) 7_565 7_566 ?
O005 Ba01 O006 66.59(8) 1_455 7_566 ?
O005 Ba01 O006 109.02(8) 4_455 7_565 ?
O006 Ba01 Se03 95.10(5) . 7_565 ?
O006 Ba01 Se03 26.66(7) 7_565 7_565 ?
O006 Ba01 Se03 88.56(7) 7_565 1_455 ?
O006 Ba01 Se03 134.33(8) . 1_455 ?
O006 Ba01 Se03 116.22(6) 7_566 7_565 ?
O006 Ba01 Se03 88.56(7) 7_566 1_455 ?
O006 Ba01 Cl04 67.08(4) . 5_665 ?
O006 Ba01 Cl04 63.96(6) 7_566 3_545 ?
O006 Ba01 Cl04 67.08(4) . 5_666 ?
O006 Ba01 Cl04 61.04(7) 7_566 5_666 ?
O006 Ba01 Cl04 61.04(7) 7_565 5_665 ?
O006 Ba01 Cl04 63.96(6) 7_565 3_545 ?
O006 Ba01 Cl04 172.31(7) 7_565 5_666 ?
O006 Ba01 Cl04 152.93(9) . 3_545 ?
O006 Ba01 Cl04 172.31(7) 7_566 5_665 ?
O006 Ba01 O005 73.81(9) . 7_565 ?
O006 Ba01 O005 125.52(8) . 1_455 ?
O006 Ba01 O005 125.52(8) . 6_455 ?
O006 Ba01 O005 73.81(9) . 4_455 ?
O006 Ba01 O006 109.93(8) . 7_566 ?
O006 Ba01 O006 126.17(13) 7_565 7_566 ?
O006 Ba01 O006 109.93(8) . 7_565 ?
Ba01 Cd02 Ba01 180.0 3_655 7_666 ?
Cl04 Cd02 Ba01 91.38(3) . 7_666 ?
Cl04 Cd02 Ba01 88.62(3) 5_766 7_666 ?
Cl04 Cd02 Ba01 88.62(3) . 3_655 ?
Cl04 Cd02 Ba01 91.38(3) 5_766 3_655 ?
Cl04 Cd02 Cl04 180.0 . 5_766 ?
O005 Cd02 Ba01 40.48(6) 5_766 3_655 ?
O005 Cd02 Ba01 40.48(6) . 7_666 ?
O005 Cd02 Ba01 40.48(6) 6_556 7_666 ?
O005 Cd02 Ba01 139.52(6) 6_556 3_655 ?
O005 Cd02 Ba01 139.52(6) . 3_655 ?
O005 Cd02 Ba01 139.52(6) 5_766 7_666 ?
O005 Cd02 Ba01 40.48(6) 2_765 3_655 ?
O005 Cd02 Ba01 139.52(6) 2_765 7_666 ?
O005 Cd02 Cl04 86.42(6) 6_556 5_766 ?
O005 Cd02 Cl04 86.42(6) . 5_766 ?
O005 Cd02 Cl04 93.58(6) 2_765 5_766 ?
O005 Cd02 Cl04 93.58(6) 5_766 5_766 ?
O005 Cd02 Cl04 86.42(6) 5_766 . ?
O005 Cd02 Cl04 86.42(6) 2_765 . ?
O005 Cd02 Cl04 93.58(6) . . ?
O005 Cd02 Cl04 93.58(6) 6_556 . ?
O005 Cd02 O005 99.26(11) 5_766 6_556 ?
O005 Cd02 O005 80.74(11) . 6_556 ?
O005 Cd02 O005 80.74(11) 5_766 2_765 ?
O005 Cd02 O005 180.0 . 5_766 ?
O005 Cd02 O005 180.00(8) 6_556 2_765 ?
O005 Cd02 O005 99.26(11) . 2_765 ?
Ba01 Se03 Ba01 73.489(8) 1_655 7_666 ?
Ba01 Se03 Ba01 73.489(8) 1_655 7_665 ?
Ba01 Se03 Ba01 96.987(14) 7_665 7_666 ?
O005 Se03 Ba01 116.03(8) 6 7_666 ?
O005 Se03 Ba01 46.30(8) 6 7_665 ?
O005 Se03 Ba01 49.52(8) 6 1_655 ?
O005 Se03 Ba01 46.30(8) . 7_666 ?
O005 Se03 Ba01 49.52(8) . 1_655 ?
O005 Se03 Ba01 116.03(8) . 7_665 ?
O005 Se03 O005 97.92(16) . 6 ?
O006 Se03 Ba01 56.50(6) . 7_666 ?
O006 Se03 Ba01 98.20(14) . 1_655 ?
O006 Se03 Ba01 56.50(6) . 7_665 ?
O006 Se03 O005 100.92(12) . . ?
O006 Se03 O005 100.92(12) . 6 ?
Ba01 Cl04 Ba01 111.63(4) 5_666 5_665 ?
Ba01 Cl04 Ba01 83.74(2) 3 5_665 ?
Ba01 Cl04 Ba01 83.74(2) 3 5_666 ?
Cd02 Cl04 Ba01 91.25(3) . 5_666 ?
Cd02 Cl04 Ba01 91.25(3) . 5_665 ?
Cd02 Cl04 Ba01 171.04(5) . 3 ?
Ba01 O005 Ba01 101.95(7) 7_666 1_655 ?
Cd02 O005 Ba01 112.72(10) . 1_655 ?
Cd02 O005 Ba01 107.63(8) . 7_666 ?
Se03 O005 Ba01 103.50(9) . 1_655 ?
Se03 O005 Ba01 107.48(11) . 7_666 ?
Se03 O005 Cd02 121.74(12) . . ?
Ba01 O006 Ba01 99.27(8) . 7_666 ?
Ba01 O006 Ba01 99.27(8) . 7_665 ?
Ba01 O006 Ba01 126.18(13) 7_665 7_666 ?
Se03 O006 Ba01 96.84(9) . 7_666 ?
Se03 O006 Ba01 96.84(9) . 7_665 ?
Se03 O006 Ba01 143.9(2) . . ?

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
Ba01 Se03 O005 Ba01 -107.39(11) 1_655 . . 7_666 ?
Ba01 Se03 O005 Ba01 107.39(11) 7_666 . . 1_655 ?
Ba01 Se03 O005 Ba01 33.62(11) 7_665 . . 1_655 ?
Ba01 Se03 O005 Ba01 -73.77(9) 7_665 . . 7_666 ?
Ba01 Se03 O005 Cd02 161.61(8) 7_665 . . . ?
Ba01 Se03 O005 Cd02 127.99(18) 1_655 . . . ?
Ba01 Se03 O005 Cd02 -124.62(17) 7_666 . . . ?
Ba01 Se03 O006 Ba01 127.82(16) 7_665 . . 7_666 ?
Ba01 Se03 O006 Ba01 180.0 1_655 . . . ?
Ba01 Se03 O006 Ba01 -63.91(8) 1_655 . . 7_665 ?
Ba01 Se03 O006 Ba01 116.09(8) 7_666 . . . ?
Ba01 Se03 O006 Ba01 63.91(8) 1_655 . . 7_666 ?
Ba01 Se03 O006 Ba01 -127.82(16) 7_666 . . 7_665 ?
Ba01 Se03 O006 Ba01 -116.09(8) 7_665 . . . ?
O005 Se03 O005 Ba01 -118.68(9) 6 . . 7_666 ?
O005 Se03 O005 Ba01 -11.29(16) 6 . . 1_655 ?
O005 Se03 O005 Cd02 116.71(11) 6 . . . ?
O005 Se03 O006 Ba01 129.81(8) . . . . ?
O005 Se03 O006 Ba01 -129.81(8) 6 . . . ?
O005 Se03 O006 Ba01 13.72(13) . . . 7_666 ?
O005 Se03 O006 Ba01 -114.10(9) . . . 7_665 ?
O005 Se03 O006 Ba01 114.10(9) 6 . . 7_666 ?
O005 Se03 O006 Ba01 -13.72(13) 6 . . 7_665 ?
O006 Se03 O005 Ba01 -15.87(14) . . . 7_666 ?
O006 Se03 O005 Ba01 91.52(13) . . . 1_655 ?
O006 Se03 O005 Cd02 -140.49(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p86-3-long
_database_code_depnum_ccdc_archive 'CCDC 2496402'
loop_
_audit_author_name
_audit_author_address
'Min zhang'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-10-19 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.02.13 svn.rdd3e1f77 for OlexSys, GUI svn.r7147)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba5 Br10 O4 Pb4'
_chemical_formula_sum            'Ba5 Br10 O4 Pb4'
_chemical_formula_weight         2378.56
_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'
Br Br -0.2901 2.4595 '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'

_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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'

_cell_length_a                   12.8099(16)
_cell_length_b                   12.8099(16)
_cell_length_c                   8.3153(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1364.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7777
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    46.315
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1646 before and 0.0921 after correction.
The Ratio of minimum to maximum transmission is 0.4409.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1980
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1506
_reflns_number_total             1571
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       0.00099(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.7143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0527
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.79922(2) 0.12042(2) 0.85771(3) 0.01372(9) Uani 1 1 d . . . . .
Ba2 Ba 0.82312(3) -0.00088(3) 1.32606(5) 0.01512(11) Uani 1 1 d . . . . .
Ba3 Ba 1.250000 0.250000 1.19049(11) 0.02208(19) Uani 1 4 d S T P . .
Br4 Br 0.750000 -0.250000 1.37520(17) 0.0181(3) Uani 1 4 d S T P . .
Br5 Br 1.03747(5) 0.13362(5) 1.40197(9) 0.02256(16) Uani 1 1 d . . . . .
Br6 Br 0.750000 0.250000 1.500000 0.0259(3) Uani 1 4 d S T P . .
Br7 Br 0.63933(5) -0.06386(5) 1.04887(9) 0.02084(16) Uani 1 1 d . . . . .
O1 O 0.6454(3) 0.2068(3) 0.8742(5) 0.0118(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
Pb1 Pb1 3.4504(5) 8_657 ?
Pb1 Pb1 3.4504(5) 6_667 ?
Pb1 Pb1 3.5513(6) 3_655 ?
Pb1 Ba2 4.2042(8) . ?
Pb1 Ba2 3.9687(6) 8_657 ?
Pb1 Ba2 4.1997(6) 6_667 ?
Pb1 O1 2.328(4) 3_655 ?
Pb1 O1 2.264(4) . ?
Pb1 O1 2.253(4) 8_657 ?
Ba2 Ba2 4.7033(8) 2_545 ?
Ba2 Br4 3.3508(6) . ?
Ba2 Br5 3.3458(8) 5_758 ?
Ba2 Br5 3.3025(9) . ?
Ba2 Br5 3.3507(9) 6_668 ?
Ba2 Br6 3.6466(5) . ?
Ba2 Br7 3.2487(9) 4_655 ?
Ba2 Br7 3.3921(9) . ?
Ba2 O1 2.536(4) 8_657 ?
Ba3 Br4 3.6114(18) 5_758 ?
Ba3 Br5 3.5675(9) . ?
Ba3 Br5 3.5675(9) 2_645 ?
Ba3 Br5 3.5675(9) 3_755 ?
Ba3 Br5 3.5675(9) 4_665 ?
Ba3 Br7 3.4143(9) 7_667 ?
Ba3 Br7 3.4143(9) 5_757 ?
Ba3 Br7 3.4143(9) 6_767 ?
Ba3 Br7 3.4143(10) 8_657 ?

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
Pb1 Pb1 Pb1 61.943(11) 8_657 6_667 ?
Pb1 Pb1 Pb1 59.028(5) 8_657 3_655 ?
Pb1 Pb1 Pb1 59.027(5) 6_667 3_655 ?
Pb1 Pb1 Ba2 60.919(8) 3_655 6_667 ?
Pb1 Pb1 Ba2 114.098(8) 8_657 6_667 ?
Pb1 Pb1 Ba2 61.531(13) 6_667 . ?
Pb1 Pb1 Ba2 120.062(9) 6_667 8_657 ?
Pb1 Pb1 Ba2 65.826(13) 6_667 6_667 ?
Pb1 Pb1 Ba2 67.636(8) 3_655 8_657 ?
Pb1 Pb1 Ba2 111.800(8) 3_655 . ?
Pb1 Pb1 Ba2 65.691(13) 8_657 . ?
Pb1 Pb1 Ba2 68.627(14) 8_657 8_657 ?
Ba2 Pb1 Ba2 117.863(9) 6_667 . ?
Ba2 Pb1 Ba2 110.064(12) 8_657 6_667 ?
Ba2 Pb1 Ba2 123.442(9) 8_657 . ?
O1 Pb1 Pb1 40.01(11) . 3_655 ?
O1 Pb1 Pb1 83.01(11) 3_655 6_667 ?
O1 Pb1 Pb1 40.32(11) 8_657 8_657 ?
O1 Pb1 Pb1 40.32(11) 3_655 8_657 ?
O1 Pb1 Pb1 41.96(11) 8_657 6_667 ?
O1 Pb1 Pb1 81.67(11) 8_657 3_655 ?
O1 Pb1 Pb1 38.70(11) 3_655 3_655 ?
O1 Pb1 Pb1 40.08(11) . 6_667 ?
O1 Pb1 Pb1 83.89(11) . 8_657 ?
O1 Pb1 Ba2 107.70(11) 8_657 6_667 ?
O1 Pb1 Ba2 108.08(11) 8_657 8_657 ?
O1 Pb1 Ba2 37.09(11) 3_655 8_657 ?
O1 Pb1 Ba2 97.86(11) 3_655 6_667 ?
O1 Pb1 Ba2 100.83(11) . . ?
O1 Pb1 Ba2 105.67(11) . 8_657 ?
O1 Pb1 Ba2 30.82(11) . 6_667 ?
O1 Pb1 Ba2 30.52(11) 8_657 . ?
O1 Pb1 Ba2 105.93(11) 3_655 . ?
O1 Pb1 O1 78.29(17) . 3_655 ?
O1 Pb1 O1 79.47(17) 8_657 3_655 ?
O1 Pb1 O1 80.84(18) 8_657 . ?
Pb1 Ba2 Pb1 51.445(8) 6_667 8_657 ?
Pb1 Ba2 Pb1 48.482(7) 8_657 . ?
Pb1 Ba2 Pb1 49.842(7) 6_667 . ?
Pb1 Ba2 Ba2 126.151(12) 8_657 2_545 ?
Pb1 Ba2 Ba2 96.503(8) . 2_545 ?
Pb1 Ba2 Ba2 74.799(11) 6_667 2_545 ?
Br4 Ba2 Pb1 164.64(3) . 8_657 ?
Br4 Ba2 Pb1 116.40(3) . . ?
Br4 Ba2 Pb1 118.944(14) . 6_667 ?
Br4 Ba2 Ba2 45.426(3) . 2_545 ?
Br4 Ba2 Br6 135.98(2) . . ?
Br4 Ba2 Br7 70.27(2) . . ?
Br5 Ba2 Pb1 128.259(16) 5_758 8_657 ?
Br5 Ba2 Pb1 92.566(16) . . ?
Br5 Ba2 Pb1 128.620(18) 6_668 . ?
Br5 Ba2 Pb1 82.929(17) 6_668 6_667 ?
Br5 Ba2 Pb1 56.550(14) . 8_657 ?
Br5 Ba2 Pb1 160.093(18) 5_758 6_667 ?
Br5 Ba2 Pb1 119.893(16) 6_668 8_657 ?
Br5 Ba2 Pb1 106.140(16) . 6_667 ?
Br5 Ba2 Pb1 148.520(18) 5_758 . ?
Br5 Ba2 Ba2 102.994(13) 5_758 2_545 ?
Br5 Ba2 Ba2 168.455(16) . 2_545 ?
Br5 Ba2 Ba2 45.342(15) 6_668 2_545 ?
Br5 Ba2 Br4 134.91(2) . . ?
Br5 Ba2 Br4 65.29(2) 6_668 . ?
Br5 Ba2 Br4 65.34(2) 5_758 . ?
Br5 Ba2 Br5 123.12(2) . 6_668 ?
Br5 Ba2 Br5 81.92(3) 5_758 6_668 ?
Br5 Ba2 Br5 72.07(2) . 5_758 ?
Br5 Ba2 Br6 108.474(19) 5_758 . ?
Br5 Ba2 Br6 70.699(15) 6_668 . ?
Br5 Ba2 Br6 71.214(15) . . ?
Br5 Ba2 Br7 85.56(2) 6_668 . ?
Br5 Ba2 Br7 135.14(2) 5_758 . ?
Br5 Ba2 Br7 146.20(2) . . ?
Br6 Ba2 Pb1 51.816(10) . 8_657 ?
Br6 Ba2 Pb1 53.915(10) . 6_667 ?
Br6 Ba2 Pb1 91.316(12) . . ?
Br6 Ba2 Ba2 101.362(12) . 2_545 ?
Br7 Ba2 Pb1 55.878(13) . 6_667 ?
Br7 Ba2 Pb1 99.486(17) 4_655 8_657 ?
Br7 Ba2 Pb1 53.694(15) . . ?
Br7 Ba2 Pb1 111.946(19) 4_655 6_667 ?
Br7 Ba2 Pb1 95.161(16) . 8_657 ?
Br7 Ba2 Pb1 64.976(17) 4_655 . ?
Br7 Ba2 Ba2 97.438(13) 4_655 2_545 ?
Br7 Ba2 Ba2 43.687(15) . 2_545 ?
Br7 Ba2 Br4 72.01(2) 4_655 . ?
Br7 Ba2 Br5 136.50(2) 4_655 6_668 ?
Br7 Ba2 Br5 92.86(2) 4_655 . ?
Br7 Ba2 Br5 87.95(2) 4_655 5_758 ?
Br7 Ba2 Br6 151.281(17) 4_655 . ?
Br7 Ba2 Br6 107.506(16) . . ?
Br7 Ba2 Br7 72.39(3) 4_655 . ?
O1 Ba2 Pb1 33.62(10) 8_657 6_667 ?
O1 Ba2 Pb1 27.22(10) 8_657 8_657 ?
O1 Ba2 Pb1 26.82(10) 8_657 . ?
O1 Ba2 Ba2 102.79(10) 8_657 2_545 ?
O1 Ba2 Br4 137.85(10) 8_657 . ?
O1 Ba2 Br5 82.29(10) 8_657 . ?
O1 Ba2 Br5 115.91(10) 8_657 6_668 ?
O1 Ba2 Br5 154.17(10) 8_657 5_758 ?
O1 Ba2 Br6 64.57(10) 8_657 . ?
O1 Ba2 Br7 67.94(10) 8_657 . ?
O1 Ba2 Br7 90.27(10) 8_657 4_655 ?
Br5 Ba3 Br4 60.467(18) 2_645 5_758 ?
Br5 Ba3 Br4 60.467(18) . 5_758 ?
Br5 Ba3 Br4 60.467(18) 3_755 5_758 ?
Br5 Ba3 Br4 60.467(18) 4_665 5_758 ?
Br5 Ba3 Br5 120.93(4) . 3_755 ?
Br5 Ba3 Br5 75.938(16) 3_755 4_665 ?
Br5 Ba3 Br5 75.938(16) . 2_645 ?
Br5 Ba3 Br5 75.938(16) 3_755 2_645 ?
Br5 Ba3 Br5 75.938(16) . 4_665 ?
Br5 Ba3 Br5 120.93(4) 4_665 2_645 ?
Br7 Ba3 Br4 125.659(18) 7_667 5_758 ?
Br7 Ba3 Br4 125.659(18) 5_757 5_758 ?
Br7 Ba3 Br4 125.659(18) 6_767 5_758 ?
Br7 Ba3 Br4 125.659(18) 8_657 5_758 ?
Br7 Ba3 Br5 65.22(2) 7_667 4_665 ?
Br7 Ba3 Br5 108.202(17) 5_757 . ?
Br7 Ba3 Br5 105.209(17) 6_767 4_665 ?
Br7 Ba3 Br5 108.202(17) 8_657 4_665 ?
Br7 Ba3 Br5 173.64(3) 7_667 2_645 ?
Br7 Ba3 Br5 105.210(17) 7_667 . ?
Br7 Ba3 Br5 105.209(17) 8_657 2_645 ?
Br7 Ba3 Br5 65.22(2) 6_767 3_755 ?
Br7 Ba3 Br5 65.22(2) 5_757 2_645 ?
Br7 Ba3 Br5 173.64(3) 5_757 4_665 ?
Br7 Ba3 Br5 105.209(17) 5_757 3_755 ?
Br7 Ba3 Br5 65.22(2) 8_657 . ?
Br7 Ba3 Br5 173.64(3) 8_657 3_755 ?
Br7 Ba3 Br5 108.202(17) 7_667 3_755 ?
Br7 Ba3 Br5 173.64(3) 6_767 . ?
Br7 Ba3 Br5 108.202(17) 6_767 2_645 ?
Br7 Ba3 Br7 70.132(18) 6_767 7_667 ?
Br7 Ba3 Br7 108.68(4) 8_657 6_767 ?
Br7 Ba3 Br7 70.132(18) 8_657 5_757 ?
Br7 Ba3 Br7 108.68(4) 5_757 7_667 ?
Br7 Ba3 Br7 70.132(18) 5_757 6_767 ?
Br7 Ba3 Br7 70.133(18) 8_657 7_667 ?
Ba2 Br4 Ba2 89.148(6) 3_645 4_655 ?
Ba2 Br4 Ba2 165.99(5) 3_645 . ?
Ba2 Br4 Ba2 89.148(6) 3_645 2_545 ?
Ba2 Br4 Ba2 89.148(6) 2_545 . ?
Ba2 Br4 Ba2 165.99(5) 2_545 4_655 ?
Ba2 Br4 Ba2 89.148(6) 4_655 . ?
Ba2 Br4 Ba3 97.01(3) 2_545 5_758 ?
Ba2 Br4 Ba3 97.00(3) . 5_758 ?
Ba2 Br4 Ba3 97.01(3) 3_645 5_758 ?
Ba2 Br4 Ba3 97.01(3) 4_655 5_758 ?
Ba2 Br5 Ba2 113.00(2) . 8_658 ?
Ba2 Br5 Ba2 107.93(2) . 5_758 ?
Ba2 Br5 Ba2 89.23(2) 5_758 8_658 ?
Ba2 Br5 Ba3 139.32(3) . . ?
Ba2 Br5 Ba3 97.95(2) 5_758 . ?
Ba2 Br5 Ba3 97.85(2) 8_658 . ?
Ba2 Br6 Ba2 99.051(6) 8_658 3_655 ?
Ba2 Br6 Ba2 99.051(5) . 6_668 ?
Ba2 Br6 Ba2 133.265(15) 8_658 6_668 ?
Ba2 Br6 Ba2 99.051(5) . 8_658 ?
Ba2 Br6 Ba2 133.265(15) . 3_655 ?
Ba2 Br6 Ba2 99.051(6) 6_668 3_655 ?
Ba2 Br7 Ba2 90.16(2) 2_545 . ?
Ba2 Br7 Ba3 109.21(2) 2_545 5_757 ?
Ba2 Br7 Ba3 105.90(2) . 5_757 ?
Pb1 O1 Pb1 99.60(17) 6_667 . ?
Pb1 O1 Pb1 97.71(17) 6_667 3_655 ?
Pb1 O1 Pb1 101.29(17) . 3_655 ?
Pb1 O1 Ba2 122.66(19) 6_667 6_667 ?
Pb1 O1 Ba2 121.96(18) . 6_667 ?
Pb1 O1 Ba2 109.28(17) 3_655 6_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
