# 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_cdseocl
_database_code_depnum_ccdc_archive 'CCDC 2517468'
loop_
_audit_author_name
_audit_author_address
'MAQSOOD IQBAL'
;chinese academy of sciences
China
;
_audit_update_record             
;
2026-03-06 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2026-03-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2026.01.16 svn.rae368b03 for OlexSys, GUI svn.r7478)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CdSeOCl
_chemical_formula_moiety         'Cd5 Cl2 O12 Se4'
_chemical_formula_sum            'Cd5 Cl2 O12 Se4'
_chemical_formula_weight         1140.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7945(7)
_cell_length_b                   5.3151(2)
_cell_length_c                   16.6290(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.0090(10)
_cell_angle_gamma                90
_cell_volume                     1596.73(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.189
_shelx_estimated_absorpt_T_min   0.142
_exptl_absorpt_coefficient_mu    16.054
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.6848.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_preparation       na
_exptl_crystal_recrystallization_method na
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24412
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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_special_details          na
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1714
_reflns_number_total             1819
_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         0.973
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00038(4)
_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   1.221
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.221
_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)+9.4855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0426
_refine_special_details          na
_olex2_refinement_description    
;
1. Others
 Sof(Cl2)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
;
_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
Cd1 Cd 0.500000 0.79881(7) 0.750000 0.01340(10) Uani 1 2 d S T P . .
Cd2 Cd 0.50479(2) -0.27518(5) 0.09260(2) 0.01566(8) Uani 1 1 d . . . . .
Cd3 Cd 0.64400(2) 0.25094(5) 0.46092(2) 0.01579(8) Uani 1 1 d . . . . .
Se1 Se 0.62660(2) -0.23818(6) 0.31390(2) 0.01294(9) Uani 1 1 d . . . . .
Se2 Se 0.61201(2) 0.75149(7) 0.59600(2) 0.01555(10) Uani 1 1 d . . . . .
Cl1 Cl 0.75350(11) 0.2688(4) 0.39544(13) 0.0242(5) Uani 0.501(4) 1 d . . P A 1
Cl2 Cl 0.75036(10) 0.5780(4) 0.49567(13) 0.0252(6) Uani 0.499(4) 1 d . . P A 2
O1 O 0.58523(15) 0.5473(5) 0.51337(17) 0.0181(5) Uani 1 1 d . . . . .
O2 O 0.58458(15) -0.0378(5) 0.36902(17) 0.0178(5) Uani 1 1 d . . . . .
O3 O 0.54416(17) 0.6704(5) 0.63917(19) 0.0250(6) Uani 1 1 d . . . . .
O4 O 0.57826(17) -0.1411(5) 0.21929(17) 0.0242(6) Uani 1 1 d . . . . .
O5 O 0.58585(16) -0.5079(5) 0.33212(17) 0.0218(6) Uani 1 1 d . . . . .
O6 O 0.57949(19) 1.0199(5) 0.54437(19) 0.0291(7) 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
Cd1 O2 2.514(3) 6_566 ?
Cd1 O2 2.514(3) 5_666 ?
Cd1 O3 2.323(3) 2_656 ?
Cd1 O3 2.323(3) . ?
Cd1 O4 2.480(3) 6_566 ?
Cd1 O4 2.480(3) 5_666 ?
Cd1 O5 2.376(3) 6_556 ?
Cd1 O5 2.376(3) 5_656 ?
Cd2 O1 2.283(3) 2_645 ?
Cd2 O2 2.326(3) 2_655 ?
Cd2 O3 2.290(3) 6 ?
Cd2 O4 2.291(3) . ?
Cd2 O6 2.253(3) 6_565 ?
Cd3 Cl1 2.582(2) . ?
Cd3 Cl1 2.625(2) 7_656 ?
Cd3 Cl2 2.591(2) . ?
Cd3 Cl2 2.594(2) 7_656 ?
Cd3 O1 2.234(3) . ?
Cd3 O2 2.235(3) . ?
Cd3 O5 2.477(3) 1_565 ?
Cd3 O6 2.415(3) 1_545 ?
Se1 O2 1.731(3) . ?
Se1 O4 1.667(3) . ?
Se1 O5 1.691(3) . ?
Se2 O1 1.714(3) . ?
Se2 O3 1.683(3) . ?
Se2 O6 1.690(3) . ?
Cl2 Cl2 1.835(4) 7_666 ?

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
O2 Cd1 O2 119.32(12) 6_566 5_666 ?
O3 Cd1 O2 119.10(10) 2_656 5_666 ?
O3 Cd1 O2 79.08(10) . 5_666 ?
O3 Cd1 O2 119.10(10) . 6_566 ?
O3 Cd1 O2 79.08(10) 2_656 6_566 ?
O3 Cd1 O3 145.83(14) 2_656 . ?
O3 Cd1 O4 137.82(10) . 5_666 ?
O3 Cd1 O4 71.95(10) . 6_566 ?
O3 Cd1 O4 71.95(9) 2_656 5_666 ?
O3 Cd1 O4 137.82(10) 2_656 6_566 ?
O3 Cd1 O5 86.00(10) . 6_556 ?
O3 Cd1 O5 71.78(10) 2_656 6_556 ?
O3 Cd1 O5 71.78(10) . 5_656 ?
O3 Cd1 O5 86.00(11) 2_656 5_656 ?
O4 Cd1 O2 75.49(9) 6_566 5_666 ?
O4 Cd1 O2 60.62(9) 6_566 6_566 ?
O4 Cd1 O2 60.62(9) 5_666 5_666 ?
O4 Cd1 O2 75.49(9) 5_666 6_566 ?
O4 Cd1 O4 85.60(14) 6_566 5_666 ?
O5 Cd1 O2 164.36(9) 6_556 5_666 ?
O5 Cd1 O2 164.36(9) 5_656 6_566 ?
O5 Cd1 O2 72.22(9) 6_556 6_566 ?
O5 Cd1 O2 72.22(9) 5_656 5_666 ?
O5 Cd1 O4 134.96(9) 6_556 5_666 ?
O5 Cd1 O4 104.39(10) 5_656 5_666 ?
O5 Cd1 O4 134.96(9) 5_656 6_566 ?
O5 Cd1 O4 104.39(10) 6_556 6_566 ?
O5 Cd1 O5 98.78(14) 5_656 6_556 ?
O1 Cd2 O2 89.91(10) 2_645 2_655 ?
O1 Cd2 O3 89.05(10) 2_645 6 ?
O1 Cd2 O4 165.62(10) 2_645 . ?
O3 Cd2 O2 126.52(10) 6 2_655 ?
O3 Cd2 O4 85.28(11) 6 . ?
O4 Cd2 O2 82.92(10) . 2_655 ?
O6 Cd2 O1 112.09(10) 6_565 2_645 ?
O6 Cd2 O2 109.81(10) 6_565 2_655 ?
O6 Cd2 O3 119.87(11) 6_565 6 ?
O6 Cd2 O4 82.14(11) 6_565 . ?
Cl1 Cd3 Cl1 85.12(7) . 7_656 ?
Cl1 Cd3 Cl2 60.27(6) . 7_656 ?
O1 Cd3 Cl1 89.47(8) . 7_656 ?
O1 Cd3 Cl1 132.53(9) . . ?
O1 Cd3 Cl2 142.11(8) . 7_656 ?
O1 Cd3 Cl2 82.77(8) . . ?
O1 Cd3 O2 122.91(10) . . ?
O1 Cd3 O5 79.92(9) . 1_565 ?
O1 Cd3 O6 75.74(10) . 1_545 ?
O2 Cd3 Cl1 92.46(8) . . ?
O2 Cd3 Cl1 134.24(8) . 7_656 ?
O2 Cd3 Cl2 145.31(8) . . ?
O2 Cd3 Cl2 85.83(8) . 7_656 ?
O2 Cd3 O5 75.29(9) . 1_565 ?
O2 Cd3 O6 78.95(10) . 1_545 ?
O5 Cd3 Cl1 147.75(8) 1_565 7_656 ?
O5 Cd3 Cl1 80.17(8) 1_565 . ?
O5 Cd3 Cl2 135.30(8) 1_565 7_656 ?
O5 Cd3 Cl2 88.56(8) 1_565 . ?
O6 Cd3 Cl1 147.77(8) 1_545 . ?
O6 Cd3 Cl1 79.37(9) 1_545 7_656 ?
O6 Cd3 Cl2 87.96(8) 1_545 7_656 ?
O6 Cd3 Cl2 133.77(9) 1_545 . ?
O6 Cd3 O5 126.05(11) 1_545 1_565 ?
O4 Se1 O2 95.74(14) . . ?
O4 Se1 O5 105.99(14) . . ?
O5 Se1 O2 97.55(13) . . ?
O3 Se2 O1 95.18(14) . . ?
O3 Se2 O6 102.84(15) . . ?
O6 Se2 O1 98.17(14) . . ?
Cd3 Cl1 Cd3 94.88(7) . 7_656 ?
Cd3 Cl2 Cd3 95.41(7) . 7_656 ?
Cl2 Cl2 Cd3 131.62(15) 7_666 . ?
Cd3 O1 Cd2 109.32(11) . 2_665 ?
Se2 O1 Cd2 110.38(12) . 2_665 ?
Se2 O1 Cd3 133.77(14) . . ?
Cd2 O2 Cd1 98.18(10) 2_655 5_666 ?
Cd3 O2 Cd1 106.23(10) . 5_666 ?
Cd3 O2 Cd2 116.56(11) . 2_655 ?
Se1 O2 Cd1 100.12(12) . 5_666 ?
Se1 O2 Cd2 106.31(12) . 2_655 ?
Se1 O2 Cd3 124.72(14) . . ?
Cd2 O3 Cd1 112.65(12) 6_556 . ?
Se2 O3 Cd1 137.89(16) . . ?
Se2 O3 Cd2 107.62(13) . 6_556 ?
Cd2 O4 Cd1 100.15(11) . 5_666 ?
Se1 O4 Cd1 103.44(14) . 5_666 ?
Se1 O4 Cd2 143.63(16) . . ?
Cd1 O5 Cd3 103.17(10) 5_656 1_545 ?
Se1 O5 Cd1 135.89(15) . 5_656 ?
Se1 O5 Cd3 118.68(14) . 1_545 ?
Cd2 O6 Cd3 111.04(11) 6_566 1_565 ?
Se2 O6 Cd2 120.08(14) . 6_566 ?
Se2 O6 Cd3 123.54(16) . 1_565 ?

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
O1 Se2 O3 Cd1 -174.7(2) . . . . ?
O1 Se2 O3 Cd2 22.74(16) . . . 6_556 ?
O1 Se2 O6 Cd2 127.50(18) . . . 6_566 ?
O1 Se2 O6 Cd3 -80.6(2) . . . 1_565 ?
O2 Se1 O4 Cd1 2.62(13) . . . 5_666 ?
O2 Se1 O4 Cd2 -126.4(3) . . . . ?
O2 Se1 O5 Cd1 113.4(2) . . . 5_656 ?
O2 Se1 O5 Cd3 -87.00(17) . . . 1_545 ?
O3 Se2 O1 Cd2 84.85(15) . . . 2_665 ?
O3 Se2 O1 Cd3 -127.5(2) . . . . ?
O3 Se2 O6 Cd2 30.2(2) . . . 6_566 ?
O3 Se2 O6 Cd3 -177.90(18) . . . 1_565 ?
O4 Se1 O2 Cd1 -2.55(13) . . . 5_666 ?
O4 Se1 O2 Cd2 99.15(14) . . . 2_655 ?
O4 Se1 O2 Cd3 -120.53(18) . . . . ?
O4 Se1 O5 Cd1 15.2(3) . . . 5_656 ?
O4 Se1 O5 Cd3 174.79(15) . . . 1_545 ?
O5 Se1 O2 Cd1 -109.56(12) . . . 5_666 ?
O5 Se1 O2 Cd2 -7.86(15) . . . 2_655 ?
O5 Se1 O2 Cd3 132.46(17) . . . . ?
O5 Se1 O4 Cd1 102.18(14) . . . 5_666 ?
O5 Se1 O4 Cd2 -26.9(3) . . . . ?
O6 Se2 O1 Cd2 -18.95(16) . . . 2_665 ?
O6 Se2 O1 Cd3 128.7(2) . . . . ?
O6 Se2 O3 Cd1 -75.1(3) . . . . ?
O6 Se2 O3 Cd2 122.36(16) . . . 6_556 ?

_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_cdseobr
_database_code_depnum_ccdc_archive 'CCDC 2517470'
loop_
_audit_author_name
_audit_author_address
'MAQSOOD IQBAL'
;chinese academy of sciences
China
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2026.01.16 svn.rae368b03 for OlexSys, GUI svn.r7478)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CdSeOBr
_chemical_formula_moiety         'Br2 Cd5 O12 Se4'
_chemical_formula_sum            'Br2 Cd5 O12 Se4'
_chemical_formula_weight         1229.66
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.248(4)
_cell_length_b                   5.3284(12)
_cell_length_c                   16.565(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.066(7)
_cell_angle_gamma                90
_cell_volume                     1640.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.289
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    20.172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1420 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.5668.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_preparation       n/a
_exptl_crystal_recrystallization_method n/a
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19229
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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_special_details          n/a
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1780
_reflns_number_total             1876
_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         1.824
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.00021(4)
_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   1.214
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.214
_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)+29.0255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          n/a
_olex2_refinement_description    
;
1. Others
 Sof(Br2)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
;
_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
Cd1 Cd 0.500000 0.20701(10) 0.250000 0.01287(13) Uani 1 2 d S T P . .
Cd2 Cd 0.49704(2) 1.27037(7) 0.90876(2) 0.01449(11) Uani 1 1 d . . . . .
Cd3 Cd 0.35759(2) 0.74923(8) 0.54043(3) 0.01787(12) Uani 1 1 d . . . . .
Se1 Se 0.37702(3) 1.23301(9) 0.68995(3) 0.01240(13) Uani 1 1 d . . . . .
Se2 Se 0.39148(3) 0.25276(10) 0.40522(3) 0.01409(13) Uani 1 1 d . . . . .
Br1 Br 0.24593(6) 0.7310(2) 0.61223(7) 0.0299(3) Uani 0.574(2) 1 d . . P A 1
Br2 Br 0.24943(8) 0.4073(3) 0.50542(10) 0.0251(4) Uani 0.426(2) 1 d . . P A 2
O1 O 0.4255(2) 1.1338(8) 0.7837(2) 0.0234(9) Uani 1 1 d . . . . .
O2 O 0.4238(2) -0.0132(7) 0.4582(3) 0.0228(9) Uani 1 1 d . . . . .
O3 O 0.4159(2) 0.4584(7) 0.4879(2) 0.0180(8) Uani 1 1 d . . . . .
O4 O 0.4167(2) 1.5010(7) 0.6695(2) 0.0203(8) Uani 1 1 d . . . . .
O5 O 0.4582(2) 0.3374(8) 0.3624(3) 0.0239(9) Uani 1 1 d . . . . .
O6 O 0.4160(2) 1.0336(7) 0.6316(2) 0.0184(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
Cd1 O1 2.466(4) 5_666 ?
Cd1 O1 2.466(4) 6_565 ?
Cd1 O4 2.379(4) 5_676 ?
Cd1 O4 2.379(4) 6_575 ?
Cd1 O5 2.319(4) . ?
Cd1 O5 2.319(4) 2_655 ?
Cd1 O6 2.540(4) 5_666 ?
Cd1 O6 2.540(4) 6_565 ?
Cd2 O1 2.287(4) . ?
Cd2 O2 2.267(4) 6_566 ?
Cd2 O3 2.292(4) 2_666 ?
Cd2 O5 2.284(4) 6_576 ?
Cd2 O6 2.328(4) 2_656 ?
Cd3 Br1 2.7152(13) . ?
Cd3 Br1 2.7849(13) 7_566 ?
Cd3 Br2 2.7135(16) . ?
Cd3 Br2 2.7123(15) 7_566 ?
Cd3 O2 2.445(4) 1_565 ?
Cd3 O3 2.219(4) . ?
Cd3 O4 2.519(4) 1_545 ?
Cd3 O6 2.227(4) . ?
Se1 O1 1.676(4) . ?
Se1 O4 1.694(4) . ?
Se1 O6 1.733(4) . ?
Se2 O2 1.697(4) . ?
Se2 O3 1.721(4) . ?
Se2 O5 1.681(4) . ?
Br2 Br2 1.686(3) 7_556 ?

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 Cd1 O1 85.2(2) 6_565 5_666 ?
O1 Cd1 O6 75.18(13) 5_666 6_565 ?
O1 Cd1 O6 60.83(12) 5_666 5_666 ?
O1 Cd1 O6 75.18(13) 6_565 5_666 ?
O1 Cd1 O6 60.83(12) 6_565 6_565 ?
O4 Cd1 O1 105.17(14) 6_575 6_565 ?
O4 Cd1 O1 134.54(13) 6_575 5_666 ?
O4 Cd1 O1 105.17(14) 5_676 5_666 ?
O4 Cd1 O1 134.54(13) 5_676 6_565 ?
O4 Cd1 O4 98.33(19) 5_676 6_575 ?
O4 Cd1 O6 72.32(13) 5_676 5_666 ?
O4 Cd1 O6 72.32(13) 6_575 6_565 ?
O4 Cd1 O6 164.53(12) 5_676 6_565 ?
O4 Cd1 O6 164.53(12) 6_575 5_666 ?
O5 Cd1 O1 72.24(14) 2_655 5_666 ?
O5 Cd1 O1 138.27(14) . 5_666 ?
O5 Cd1 O1 72.24(14) . 6_565 ?
O5 Cd1 O1 138.27(14) 2_655 6_565 ?
O5 Cd1 O4 85.98(15) . 6_575 ?
O5 Cd1 O4 71.22(14) 2_655 6_575 ?
O5 Cd1 O4 71.23(14) . 5_676 ?
O5 Cd1 O4 85.98(15) 2_655 5_676 ?
O5 Cd1 O5 145.1(2) 2_655 . ?
O5 Cd1 O6 119.14(14) . 6_565 ?
O5 Cd1 O6 79.37(14) 2_655 6_565 ?
O5 Cd1 O6 119.14(14) 2_655 5_666 ?
O5 Cd1 O6 79.37(14) . 5_666 ?
O6 Cd1 O6 119.38(17) 6_565 5_666 ?
O1 Cd2 O3 165.17(14) . 2_666 ?
O1 Cd2 O6 82.87(15) . 2_656 ?
O2 Cd2 O1 81.39(15) 6_566 . ?
O2 Cd2 O3 113.39(14) 6_566 2_666 ?
O2 Cd2 O5 119.62(15) 6_566 6_576 ?
O2 Cd2 O6 109.71(14) 6_566 2_656 ?
O3 Cd2 O6 90.62(15) 2_666 2_656 ?
O5 Cd2 O1 85.36(16) 6_576 . ?
O5 Cd2 O3 87.90(15) 6_576 2_666 ?
O5 Cd2 O6 126.61(14) 6_576 2_656 ?
Br1 Cd3 Br1 86.45(4) . 7_566 ?
Br2 Cd3 Br2 84.76(5) 7_566 . ?
O2 Cd3 Br1 80.10(11) 1_565 7_566 ?
O2 Cd3 Br1 148.04(10) 1_565 . ?
O2 Cd3 Br2 135.27(11) 1_565 . ?
O2 Cd3 Br2 87.83(10) 1_565 7_566 ?
O2 Cd3 O4 123.96(14) 1_565 1_545 ?
O3 Cd3 Br1 89.16(10) . 7_566 ?
O3 Cd3 Br1 133.25(11) . . ?
O3 Cd3 Br2 83.40(11) . . ?
O3 Cd3 Br2 141.79(10) . 7_566 ?
O3 Cd3 O2 75.74(14) . 1_565 ?
O3 Cd3 O4 78.68(13) . 1_545 ?
O3 Cd3 O6 121.57(14) . . ?
O4 Cd3 Br1 148.08(9) 1_545 7_566 ?
O4 Cd3 Br1 81.01(10) 1_545 . ?
O4 Cd3 Br2 137.24(10) 1_545 7_566 ?
O4 Cd3 Br2 88.90(10) 1_545 . ?
O6 Cd3 Br1 92.57(10) . . ?
O6 Cd3 Br1 134.93(11) . 7_566 ?
O6 Cd3 Br2 145.69(10) . . ?
O6 Cd3 Br2 86.78(11) . 7_566 ?
O6 Cd3 O2 77.36(14) . 1_565 ?
O6 Cd3 O4 75.20(14) . 1_545 ?
O1 Se1 O4 106.3(2) . . ?
O1 Se1 O6 96.1(2) . . ?
O4 Se1 O6 97.03(19) . . ?
O2 Se2 O3 97.62(19) . . ?
O5 Se2 O2 103.0(2) . . ?
O5 Se2 O3 94.85(19) . . ?
Cd3 Br1 Cd3 93.55(4) . 7_566 ?
Cd3 Br2 Cd3 95.24(5) 7_566 . ?
Br2 Br2 Cd3 131.27(12) 7_556 . ?
Cd2 O1 Cd1 101.00(15) . 5_666 ?
Se1 O1 Cd1 103.80(19) . 5_666 ?
Se1 O1 Cd2 142.9(2) . . ?
Cd2 O2 Cd3 110.56(16) 6_565 1_545 ?
Se2 O2 Cd2 119.7(2) . 6_565 ?
Se2 O2 Cd3 123.1(2) . 1_545 ?
Cd3 O3 Cd2 110.98(15) . 2_646 ?
Se2 O3 Cd2 108.13(18) . 2_646 ?
Se2 O3 Cd3 134.1(2) . . ?
Cd1 O4 Cd3 102.84(14) 5_676 1_565 ?
Se1 O4 Cd1 135.4(2) . 5_676 ?
Se1 O4 Cd3 119.0(2) . 1_565 ?
Cd2 O5 Cd1 113.09(16) 6_575 . ?
Se2 O5 Cd1 136.1(2) . . ?
Se2 O5 Cd2 108.85(19) . 6_575 ?
Cd2 O6 Cd1 97.75(14) 2_656 5_666 ?
Cd3 O6 Cd1 106.75(15) . 5_666 ?
Cd3 O6 Cd2 116.60(16) . 2_656 ?
Se1 O6 Cd1 99.21(17) . 5_666 ?
Se1 O6 Cd2 106.00(18) . 2_656 ?
Se1 O6 Cd3 125.4(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
O1 Se1 O4 Cd1 -17.0(4) . . . 5_676 ?
O1 Se1 O4 Cd3 -174.5(2) . . . 1_565 ?
O1 Se1 O6 Cd1 2.48(19) . . . 5_666 ?
O1 Se1 O6 Cd2 -98.4(2) . . . 2_656 ?
O1 Se1 O6 Cd3 120.8(3) . . . . ?
O2 Se2 O3 Cd2 19.0(2) . . . 2_646 ?
O2 Se2 O3 Cd3 -128.4(3) . . . . ?
O2 Se2 O5 Cd1 76.8(4) . . . . ?
O2 Se2 O5 Cd2 -120.9(2) . . . 6_575 ?
O3 Se2 O2 Cd2 -128.9(2) . . . 6_565 ?
O3 Se2 O2 Cd3 82.2(3) . . . 1_545 ?
O3 Se2 O5 Cd1 175.8(3) . . . . ?
O3 Se2 O5 Cd2 -21.9(2) . . . 6_575 ?
O4 Se1 O1 Cd1 -101.8(2) . . . 5_666 ?
O4 Se1 O1 Cd2 28.9(4) . . . . ?
O4 Se1 O6 Cd1 109.75(17) . . . 5_666 ?
O4 Se1 O6 Cd2 8.9(2) . . . 2_656 ?
O4 Se1 O6 Cd3 -132.0(2) . . . . ?
O5 Se2 O2 Cd2 -32.1(3) . . . 6_565 ?
O5 Se2 O2 Cd3 179.1(2) . . . 1_545 ?
O5 Se2 O3 Cd2 -84.9(2) . . . 2_646 ?
O5 Se2 O3 Cd3 127.8(3) . . . . ?
O6 Se1 O1 Cd1 -2.6(2) . . . 5_666 ?
O6 Se1 O1 Cd2 128.0(4) . . . . ?
O6 Se1 O4 Cd1 -115.5(3) . . . 5_676 ?
O6 Se1 O4 Cd3 87.0(2) . . . 1_565 ?

_olex2_exptl_crystal_mounting_method n/a
_olex2_submission_special_instructions 'No special instructions were received'
