# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1898339'
loop_
_audit_author_name
_audit_author_address
PbCdSeOBr
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br2 Cd O6 Pb2 Se2'
_chemical_formula_weight         940.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.5657(2)
_cell_length_b                   7.0693(2)
_cell_length_c                   24.3444(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     957.85(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    4538
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    53.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1250
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7405
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.57
_reflns_number_total             2207
_reflns_number_gt                2113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00289(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         2207
_refine_ls_number_parameters     109
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.49723(8) 0.53433(5) 0.981599(15) 0.01476(12) Uani 1 1 d . . .
Pb2 Pb 0.04334(8) 0.71783(5) 0.855721(16) 0.01371(12) Uani 1 1 d . . .
Cd1 Cd 0.53284(15) 0.95229(9) 0.76449(3) 0.00979(16) Uani 1 1 d . . .
Se1 Se 0.4854(2) 0.97303(12) 0.91662(4) 0.0098(2) Uani 1 1 d . . .
Se2 Se 0.98295(19) 1.22282(12) 0.79149(4) 0.00840(19) Uani 1 1 d . . .
Br1 Br 0.4933(2) 0.43365(13) 0.85163(4) 0.0164(2) Uani 1 1 d . . .
Br2 Br 0.4902(2) 1.15227(14) 1.04918(4) 0.0177(2) Uani 1 1 d . . .
O4 O 0.7629(13) 1.2195(11) 0.7411(3) 0.0091(16) Uani 1 1 d . . .
O5 O 1.2234(14) 1.1734(11) 0.7511(3) 0.0120(18) Uani 1 1 d . . .
O1 O 0.2629(15) 0.8402(10) 0.9479(3) 0.0137(17) Uani 1 1 d U . .
O6 O 0.9042(15) 1.0167(11) 0.8205(3) 0.0194(18) Uani 1 1 d U . .
O2 O 0.4173(14) 0.9031(9) 0.8521(3) 0.0147(16) Uiso 1 1 d . . .
O3 O 0.7256(15) 0.8386(11) 0.9348(3) 0.0166(18) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.434(8) 4_567 ?
Pb1 O1 2.655(8) . ?
Pb1 O3 2.689(8) 4_467 ?
Pb1 O3 2.746(8) . ?
Pb1 Br2 3.1353(13) 4_567 ?
Pb1 Br2 3.1627(10) 1_545 ?
Pb1 Br2 3.2038(14) 4_467 ?
Pb1 Br1 3.2433(10) 1 ?
Pb2 O6 2.408(7) 1_455 ?
Pb2 O2 2.461(8) . ?
Pb2 O4 2.591(7) 3_646 ?
Pb2 O1 2.697(7) . ?
Pb2 O3 2.751(8) 1_455 ?
Pb2 Br1 3.2122(12) 1 ?
Pb2 Br1 3.2122(12) . ?
Pb2 Br2 3.5061(10) 4_467 ?
Pb2 Br1 3.6629(13) 1_455 ?
Pb2 O2 3.723(8) 1_455 ?
Cd1 O2 2.255(8) . ?
Cd1 O4 2.332(8) 3_646 ?
Cd1 O5 2.348(8) 1_455 ?
Cd1 O4 2.353(8) . ?
Cd1 O5 2.423(8) 3_746 ?
Cd1 O6 2.517(8) . ?
Cd1 Br1 2.8337(12) 3_656 ?
Se1 O2 1.689(8) . ?
Se1 O3 1.699(8) . ?
Se1 O1 1.730(8) . ?
Se2 O6 1.677(8) . ?
Se2 O5 1.697(7) . ?
Se2 O4 1.734(7) . ?
Br1 Br1 0.000(3) 1 ?
Br1 Cd1 2.8337(12) 3_646 ?
Br2 Pb1 3.1353(13) 4_467 ?
Br2 Pb1 3.1627(10) 1_565 ?
Br2 Pb1 3.2038(13) 4_567 ?
O4 Cd1 2.332(8) 3_656 ?
O4 Pb2 2.591(7) 3_656 ?
O5 Cd1 2.348(8) 1_655 ?
O5 Cd1 2.423(8) 3_756 ?
O1 Pb1 2.434(8) 4_467 ?
O6 Pb2 2.408(7) 1_655 ?
O3 Pb1 2.689(8) 4_567 ?
O3 Pb2 2.751(8) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O1 102.71(15) 4_567 . ?
O1 Pb1 O3 71.7(3) 4_567 4_467 ?
O1 Pb1 O3 71.7(2) . 4_467 ?
O1 Pb1 O3 74.1(3) 4_567 . ?
O1 Pb1 O3 57.4(2) . . ?
O3 Pb1 O3 108.20(15) 4_467 . ?
O1 Pb1 Br2 77.90(19) 4_567 4_567 ?
O1 Pb1 Br2 134.31(17) . 4_567 ?
O3 Pb1 Br2 144.42(17) 4_467 4_567 ?
O3 Pb1 Br2 79.94(18) . 4_567 ?
O1 Pb1 Br2 87.23(18) 4_567 1_545 ?
O1 Pb1 Br2 148.24(18) . 1_545 ?
O3 Pb1 Br2 83.38(17) 4_467 1_545 ?
O3 Pb1 Br2 152.92(18) . 1_545 ?
Br2 Pb1 Br2 77.04(3) 4_567 1_545 ?
O1 Pb1 Br2 148.24(19) 4_567 4_467 ?
O1 Pb1 Br2 80.23(18) . 4_467 ?
O3 Pb1 Br2 79.59(18) 4_467 4_467 ?
O3 Pb1 Br2 129.30(17) . 4_467 ?
Br2 Pb1 Br2 122.80(3) 4_567 4_467 ?
Br2 Pb1 Br2 76.06(3) 1_545 4_467 ?
O1 Pb1 Br1 140.58(19) 4_567 1 ?
O1 Pb1 Br1 82.74(16) . 1 ?
O3 Pb1 Br1 143.87(18) 4_467 1 ?
O3 Pb1 Br1 76.74(16) . 1 ?
Br2 Pb1 Br1 71.36(3) 4_567 1 ?
Br2 Pb1 Br1 108.66(3) 1_545 1 ?
Br2 Pb1 Br1 71.07(3) 4_467 1 ?
O6 Pb2 O2 78.0(3) 1_455 . ?
O6 Pb2 O4 78.8(3) 1_455 3_646 ?
O2 Pb2 O4 67.2(2) . 3_646 ?
O6 Pb2 O1 99.3(3) 1_455 . ?
O2 Pb2 O1 58.4(2) . . ?
O4 Pb2 O1 124.5(2) 3_646 . ?
O6 Pb2 O3 76.7(3) 1_455 1_455 ?
O2 Pb2 O3 113.8(2) . 1_455 ?
O4 Pb2 O3 154.5(2) 3_646 1_455 ?
O1 Pb2 O3 67.0(2) . 1_455 ?
O6 Pb2 Br1 142.0(2) 1_455 1 ?
O2 Pb2 Br1 70.87(16) . 1 ?
O4 Pb2 Br1 69.53(16) 3_646 1 ?
O1 Pb2 Br1 82.71(17) . 1 ?
O3 Pb2 Br1 135.82(17) 1_455 1 ?
O6 Pb2 Br1 142.0(2) 1_455 . ?
O2 Pb2 Br1 70.87(16) . . ?
O4 Pb2 Br1 69.53(16) 3_646 . ?
O1 Pb2 Br1 82.71(17) . . ?
O3 Pb2 Br1 135.82(17) 1_455 . ?
Br1 Pb2 Br1 0.00(4) 1 . ?
O6 Pb2 Br2 149.6(2) 1_455 4_467 ?
O2 Pb2 Br2 119.47(17) . 4_467 ?
O4 Pb2 Br2 129.72(17) 3_646 4_467 ?
O1 Pb2 Br2 74.24(16) . 4_467 ?
O3 Pb2 Br2 73.45(16) 1_455 4_467 ?
Br1 Pb2 Br2 67.64(3) 1 4_467 ?
Br1 Pb2 Br2 67.64(3) . 4_467 ?
O6 Pb2 Br1 101.7(2) 1_455 1_455 ?
O2 Pb2 Br1 176.24(17) . 1_455 ?
O4 Pb2 Br1 109.00(17) 3_646 1_455 ?
O1 Pb2 Br1 125.26(17) . 1_455 ?
O3 Pb2 Br1 69.64(17) 1_455 1_455 ?
Br1 Pb2 Br1 107.92(3) 1 1_455 ?
Br1 Pb2 Br1 107.92(3) . 1_455 ?
Br2 Pb2 Br1 62.50(3) 4_467 1_455 ?
O6 Pb2 O2 51.8(2) 1_455 1_455 ?
O2 Pb2 O2 127.1(2) . 1_455 ?
O4 Pb2 O2 111.5(2) 3_646 1_455 ?
O1 Pb2 O2 109.3(2) . 1_455 ?
O3 Pb2 O2 46.0(2) 1_455 1_455 ?
Br1 Pb2 O2 161.60(11) 1 1_455 ?
Br1 Pb2 O2 161.60(11) . 1_455 ?
Br2 Pb2 O2 101.48(12) 4_467 1_455 ?
Br1 Pb2 O2 53.86(11) 1_455 1_455 ?
O2 Cd1 O4 75.2(3) . 3_646 ?
O2 Cd1 O5 91.4(3) . 1_455 ?
O4 Cd1 O5 86.8(3) 3_646 1_455 ?
O2 Cd1 O4 120.6(3) . . ?
O4 Cd1 O4 159.56(12) 3_646 . ?
O5 Cd1 O4 80.3(2) 1_455 . ?
O2 Cd1 O5 100.5(2) . 3_746 ?
O4 Cd1 O5 79.2(2) 3_646 3_746 ?
O5 Cd1 O5 158.49(17) 1_455 3_746 ?
O4 Cd1 O5 108.1(3) . 3_746 ?
O2 Cd1 O6 75.5(3) . . ?
O4 Cd1 O6 137.6(3) 3_646 . ?
O5 Cd1 O6 123.8(3) 1_455 . ?
O4 Cd1 O6 62.5(3) . . ?
O5 Cd1 O6 76.9(3) 3_746 . ?
O2 Cd1 Br1 157.2(2) . 3_656 ?
O4 Cd1 Br1 82.70(18) 3_646 3_656 ?
O5 Cd1 Br1 81.68(17) 1_455 3_656 ?
O4 Cd1 Br1 79.83(18) . 3_656 ?
O5 Cd1 Br1 80.45(17) 3_746 3_656 ?
O6 Cd1 Br1 126.20(19) . 3_656 ?
O2 Se1 O3 104.8(4) . . ?
O2 Se1 O1 95.1(4) . . ?
O3 Se1 O1 98.3(4) . . ?
O6 Se2 O5 105.7(4) . . ?
O6 Se2 O4 95.8(4) . . ?
O5 Se2 O4 98.3(3) . . ?
Br1 Br1 Cd1 0(10) 1 3_646 ?
Br1 Br1 Pb2 0(10) 1 . ?
Cd1 Br1 Pb2 87.81(3) 3_646 . ?
Pb1 Br2 Pb1 104.23(3) 4_467 1_565 ?
Pb1 Br2 Pb1 122.80(3) 4_467 4_567 ?
Pb1 Br2 Pb1 102.66(3) 1_565 4_567 ?
Se2 O4 Cd1 122.0(4) . 3_656 ?
Se2 O4 Cd1 102.9(3) . . ?
Cd1 O4 Cd1 101.3(3) 3_656 . ?
Se2 O4 Pb2 110.5(3) . 3_656 ?
Cd1 O4 Pb2 104.1(3) 3_656 3_656 ?
Cd1 O4 Pb2 116.3(3) . 3_656 ?
Se2 O5 Cd1 129.5(4) . 1_655 ?
Se2 O5 Cd1 111.4(4) . 3_756 ?
Cd1 O5 Cd1 98.8(3) 1_655 3_756 ?
Se1 O1 Pb1 123.2(4) . 4_467 ?
Se1 O1 Pb1 103.1(3) . . ?
Pb1 O1 Pb1 112.1(3) 4_467 . ?
Se1 O1 Pb2 97.6(3) . . ?
Pb1 O1 Pb2 115.4(3) 4_467 . ?
Pb1 O1 Pb2 102.6(2) . . ?
Se2 O6 Pb2 145.9(5) . 1_655 ?
Se2 O6 Cd1 98.3(3) . . ?
Pb2 O6 Cd1 107.4(3) 1_655 . ?
Se1 O2 Cd1 140.4(4) . . ?
Se1 O2 Pb2 108.2(4) . . ?
Cd1 O2 Pb2 110.9(3) . . ?
Se1 O3 Pb1 116.9(4) . 4_567 ?
Se1 O3 Pb2 119.8(4) . 1_655 ?
Pb1 O3 Pb2 105.8(3) 4_567 1_655 ?
Se1 O3 Pb1 100.5(4) . . ?
Pb1 O3 Pb1 102.0(3) 4_567 . ?
Pb2 O3 Pb1 110.2(3) 1_655 . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.297
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1898340'
loop_
_audit_author_name
_audit_author_address
'Gong Ya Ping'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd Cl2 O6 Pb2 Se2'
_chemical_formula_weight         851.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.53350(10)
_cell_length_b                   6.9732(2)
_cell_length_c                   23.8554(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     920.49(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    4512
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    47.258
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6375
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2053
_reflns_number_gt                1954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0168P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   NONE
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00408(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_number_reflns         2053
_refine_ls_number_parameters     109
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.50841(7) 0.52379(6) 0.97982(2) 0.01169(13) Uani 1 1 d . . .
Pb2 Pb 0.04761(7) 0.71107(6) 0.85743(2) 0.01030(13) Uani 1 1 d . . .
Cd1 Cd 0.53231(14) 0.94977(10) 0.76199(4) 0.00670(18) Uani 1 1 d . . .
Se1 Se 0.49440(18) 0.97274(14) 0.91624(5) 0.0069(2) Uani 1 1 d . . .
Se2 Se 0.98462(18) 1.22398(14) 0.79408(5) 0.0055(2) Uani 1 1 d . . .
Cl1 Cl 0.4909(5) 0.4328(4) 0.85178(13) 0.0157(6) Uani 1 1 d . . .
Cl2 Cl 0.4928(5) 1.1469(4) 1.04680(14) 0.0176(6) Uani 1 1 d . . .
O4 O 0.7632(12) 1.2169(12) 0.7428(3) 0.0083(17) Uani 1 1 d U . .
O5 O 1.2251(12) 1.1754(11) 0.7516(3) 0.0052(16) Uani 1 1 d U . .
O1 O 0.2641(13) 0.8421(12) 0.9485(4) 0.0119(19) Uani 1 1 d . . .
O6 O 0.9133(13) 1.0157(12) 0.8248(4) 0.015(2) Uani 1 1 d . . .
O2 O 0.4260(14) 0.8950(12) 0.8510(4) 0.0152(19) Uiso 1 1 d . . .
O3 O 0.7292(13) 0.8342(13) 0.9363(4) 0.0124(19) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.409(8) 4_567 ?
Pb1 O3 2.694(9) . ?
Pb1 O1 2.705(8) . ?
Pb1 O3 2.715(8) 4_467 ?
Pb1 Cl2 3.001(3) 4_567 ?
Pb1 Cl2 3.077(3) 1_545 ?
Pb1 Cl1 3.121(3) 1 ?
Pb1 Cl2 3.156(3) 4_467 ?
Pb2 O6 2.381(8) 1_455 ?
Pb2 O2 2.460(8) . ?
Pb2 O4 2.611(8) 3_646 ?
Pb2 O1 2.643(9) . ?
Pb2 O3 2.717(8) 1_455 ?
Pb2 Cl1 3.131(3) 1 ?
Pb2 Cl2 3.398(3) 4_467 ?
Pb2 Cl1 3.643(3) 1_455 ?
Pb2 O5 74.183(8) 3_643 ?
Cd1 O2 2.236(9) . ?
Cd1 O4 2.305(8) . ?
Cd1 O4 2.307(8) 3_646 ?
Cd1 O5 2.330(7) 1_455 ?
Cd1 O5 2.359(8) 3_746 ?
Cd1 O6 2.626(8) . ?
Cd1 Cl1 2.720(3) 3_656 ?
Se1 O3 1.688(8) . ?
Se1 O2 1.691(9) . ?
Se1 O1 1.745(8) . ?
Se2 O6 1.674(8) . ?
Se2 O5 1.706(7) . ?
Se2 O4 1.732(7) . ?
Cl1 Cl1 0.000(9) 1 ?
Cl1 Cd1 2.720(3) 3_646 ?
Cl2 Pb1 3.001(3) 4_467 ?
Cl2 Pb1 3.077(3) 1_565 ?
O4 Cd1 2.307(7) 3_656 ?
O4 Pb2 2.611(8) 3_656 ?
O5 Cd1 2.330(7) 1_655 ?
O5 Cd1 2.359(8) 3_756 ?
O1 Pb1 2.409(8) 4_467 ?
O6 Pb2 2.381(8) 1_655 ?
O3 Pb1 2.715(8) 4_567 ?
O3 Pb2 2.717(8) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O3 72.3(3) 4_567 . ?
O1 Pb1 O1 99.87(18) 4_567 . ?
O3 Pb1 O1 57.4(2) . . ?
O1 Pb1 O3 70.7(3) 4_567 4_467 ?
O3 Pb1 O3 104.42(18) . 4_467 ?
O1 Pb1 O3 67.7(3) . 4_467 ?
O1 Pb1 Cl2 77.3(2) 4_567 4_567 ?
O3 Pb1 Cl2 80.33(18) . 4_567 ?
O1 Pb1 Cl2 135.53(18) . 4_567 ?
O3 Pb1 Cl2 143.99(18) 4_467 4_567 ?
O1 Pb1 Cl2 88.8(2) 4_567 1_545 ?
O3 Pb1 Cl2 154.06(18) . 1_545 ?
O1 Pb1 Cl2 146.16(18) . 1_545 ?
O3 Pb1 Cl2 85.0(2) 4_467 1_545 ?
Cl2 Pb1 Cl2 78.24(8) 4_567 1_545 ?
O1 Pb1 Cl1 142.4(2) 4_567 1 ?
O3 Pb1 Cl1 78.47(19) . 1 ?
O1 Pb1 Cl1 83.15(19) . 1 ?
O3 Pb1 Cl1 141.05(18) 4_467 1 ?
Cl2 Pb1 Cl1 74.93(8) 4_567 1 ?
Cl2 Pb1 Cl1 109.49(8) 1_545 1 ?
O1 Pb1 Cl2 145.1(2) 4_567 4_467 ?
O3 Pb1 Cl2 129.46(18) . 4_467 ?
O1 Pb1 Cl2 78.58(18) . 4_467 ?
O3 Pb1 Cl2 76.79(18) 4_467 4_467 ?
Cl2 Pb1 Cl2 127.98(10) 4_567 4_467 ?
Cl2 Pb1 Cl2 75.94(7) 1_545 4_467 ?
Cl1 Pb1 Cl2 72.44(8) 1 4_467 ?
O6 Pb2 O2 77.3(3) 1_455 . ?
O6 Pb2 O4 79.1(3) 1_455 3_646 ?
O2 Pb2 O4 66.0(3) . 3_646 ?
O6 Pb2 O1 95.8(3) 1_455 . ?
O2 Pb2 O1 59.0(3) . . ?
O4 Pb2 O1 124.4(2) 3_646 . ?
O6 Pb2 O3 75.1(3) 1_455 1_455 ?
O2 Pb2 O3 115.5(3) . 1_455 ?
O4 Pb2 O3 152.8(3) 3_646 1_455 ?
O1 Pb2 O3 67.4(2) . 1_455 ?
O6 Pb2 Cl1 141.57(19) 1_455 1 ?
O2 Pb2 Cl1 69.73(19) . 1 ?
O4 Pb2 Cl1 69.89(17) 3_646 1 ?
O1 Pb2 Cl1 83.95(18) . 1 ?
O3 Pb2 Cl1 137.21(19) 1_455 1 ?
O6 Pb2 Cl2 147.9(2) 1_455 4_467 ?
O2 Pb2 Cl2 120.1(2) . 4_467 ?
O4 Pb2 Cl2 131.55(19) 3_646 4_467 ?
O1 Pb2 Cl2 75.04(19) . 4_467 ?
O3 Pb2 Cl2 73.1(2) 1_455 4_467 ?
Cl1 Pb2 Cl2 69.11(7) 1 4_467 ?
O6 Pb2 Cl1 101.49(19) 1_455 1_455 ?
O2 Pb2 Cl1 174.2(2) . 1_455 ?
O4 Pb2 Cl1 108.27(17) 3_646 1_455 ?
O1 Pb2 Cl1 126.70(18) . 1_455 ?
O3 Pb2 Cl1 69.24(19) 1_455 1_455 ?
Cl1 Pb2 Cl1 109.31(8) 1 1_455 ?
Cl2 Pb2 Cl1 63.77(7) 4_467 1_455 ?
O6 Pb2 O5 70.7(2) 1_455 3_643 ?
O2 Pb2 O5 87.5(2) . 3_643 ?
O4 Pb2 O5 24.83(15) 3_646 3_643 ?
O1 Pb2 O5 146.29(18) . 3_643 ?
O3 Pb2 O5 132.86(18) 1_455 3_643 ?
Cl1 Pb2 O5 88.33(6) 1 3_643 ?
Cl2 Pb2 O5 131.92(5) 4_467 3_643 ?
Cl1 Pb2 O5 86.79(5) 1_455 3_643 ?
O2 Cd1 O4 118.2(3) . . ?
O2 Cd1 O4 75.0(3) . 3_646 ?
O4 Cd1 O4 162.14(15) . 3_646 ?
O2 Cd1 O5 91.4(3) . 1_455 ?
O4 Cd1 O5 80.6(2) . 1_455 ?
O4 Cd1 O5 87.3(3) 3_646 1_455 ?
O2 Cd1 O5 98.1(3) . 3_746 ?
O4 Cd1 O5 108.2(3) . 3_746 ?
O4 Cd1 O5 80.0(2) 3_646 3_746 ?
O5 Cd1 O5 161.48(17) 1_455 3_746 ?
O2 Cd1 O6 72.5(3) . . ?
O4 Cd1 O6 61.8(3) . . ?
O4 Cd1 O6 136.1(3) 3_646 . ?
O5 Cd1 O6 121.9(3) 1_455 . ?
O5 Cd1 O6 76.3(2) 3_746 . ?
O2 Cd1 Cl1 158.1(2) . 3_656 ?
O4 Cd1 Cl1 82.1(2) . 3_656 ?
O4 Cd1 Cl1 83.5(2) 3_646 3_656 ?
O5 Cd1 Cl1 83.6(2) 1_455 3_656 ?
O5 Cd1 Cl1 81.63(19) 3_746 3_656 ?
O6 Cd1 Cl1 127.92(19) . 3_656 ?
O3 Se1 O2 104.4(4) . . ?
O3 Se1 O1 98.0(4) . . ?
O2 Se1 O1 94.3(4) . . ?
O6 Se2 O5 105.8(4) . . ?
O6 Se2 O4 96.7(4) . . ?
O5 Se2 O4 97.3(3) . . ?
Cl1 Cl1 Cd1 0(10) 1 3_646 ?
Pb1 Cl2 Pb1 104.71(9) 4_467 1_565 ?
Se2 O4 Cd1 106.0(4) . . ?
Se2 O4 Cd1 121.1(4) . 3_656 ?
Cd1 O4 Cd1 100.7(3) . 3_656 ?
Se2 O4 Pb2 111.3(3) . 3_656 ?
Cd1 O4 Pb2 113.0(3) . 3_656 ?
Cd1 O4 Pb2 104.4(3) 3_656 3_656 ?
Se2 O5 Cd1 129.8(4) . 1_655 ?
Se2 O5 Cd1 111.4(4) . 3_756 ?
Cd1 O5 Cd1 98.5(2) 1_655 3_756 ?
Se1 O1 Pb1 122.6(4) . 4_467 ?
Se1 O1 Pb2 98.6(4) . . ?
Pb1 O1 Pb2 116.8(3) 4_467 . ?
Se1 O1 Pb1 100.7(3) . . ?
Pb1 O1 Pb1 114.6(3) 4_467 . ?
Pb2 O1 Pb1 99.8(3) . . ?
Se2 O6 Pb2 147.5(4) . 1_655 ?
Se2 O6 Cd1 95.3(4) . . ?
Pb2 O6 Cd1 106.3(3) 1_655 . ?
Se1 O2 Cd1 139.5(5) . . ?
Se1 O2 Pb2 107.5(4) . . ?
Cd1 O2 Pb2 111.9(3) . . ?
Se1 O3 Pb1 102.7(3) . . ?
Se1 O3 Pb1 116.0(4) . 4_567 ?
Pb1 O3 Pb1 105.5(3) . 4_567 ?
Se1 O3 Pb2 118.9(4) . 1_655 ?
Pb1 O3 Pb2 107.9(3) . 1_655 ?
Pb1 O3 Pb2 104.9(2) 4_567 1_655 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.478
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.405
