# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2105596'
loop_
_audit_author_name
_audit_author_address
CdPbTeOCl
;Xinjiang Technical Institute of Physics and Chemistry CAS 
China
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd13 Cl14 O42 Pb8 Te14'
_chemical_formula_sum            'Cd13 Cl14 O42 Pb8 Te14'
_chemical_formula_weight         6073.42
_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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7487(4)
_cell_length_b                   9.0158(4)
_cell_length_c                   20.7187(9)
_cell_angle_alpha                89.824(2)
_cell_angle_beta                 84.919(2)
_cell_angle_gamma                89.158(2)
_cell_volume                     1627.62(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.105
_shelx_estimated_absorpt_T_min   0.070
_exptl_absorpt_coefficient_mu    31.558
_exptl_absorpt_correction_T_max  0.3371
_exptl_absorpt_correction_T_min  0.1350
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1008 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.4005.
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    6.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2582
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                6642
_reflns_number_total             7518
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         7.141
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.450
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7518
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+34.3695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.09131(5) 0.18950(5) 1.08721(2) 0.01369(11) Uani 1 1 d . . . . .
Pb2 Pb 0.81783(5) 0.17704(5) 0.33525(2) 0.01560(11) Uani 1 1 d . . . . .
Pb3 Pb 1.57820(5) 0.16552(5) 0.58192(2) 0.01392(11) Uani 1 1 d . . . . .
Pb4 Pb 0.35975(5) 0.19001(5) 0.83228(2) 0.01599(11) Uani 1 1 d . . . . .
Te1 Te 1.19026(8) 0.27088(7) 0.66798(3) 0.00955(14) Uani 1 1 d . . . . .
Te2 Te 0.69223(8) 0.25138(8) 0.16922(3) 0.01123(15) Uani 1 1 d . . . . .
Te3 Te 1.42716(8) 0.27450(8) 0.42181(3) 0.01071(15) Uani 1 1 d . . . . .
Te4 Te -0.04268(8) 0.24377(8) 0.91937(3) 0.01128(15) Uani 1 1 d . . . . .
Te5 Te 0.47484(8) 0.22908(8) 0.99882(3) 0.01049(14) Uani 1 1 d . . . . .
Te6 Te 0.74544(8) 0.22896(7) 0.73430(3) 0.01070(15) Uani 1 1 d . . . . .
Te7 Te 1.21068(8) 0.23015(7) 0.25822(3) 0.01091(15) Uani 1 1 d . . . . .
Cd1 Cd 1.30103(9) 0.49576(9) 0.54374(4) 0.01174(16) Uani 1 1 d . . . . .
Cd2 Cd 0.79580(9) 0.50744(9) 0.04052(4) 0.01300(17) Uani 1 1 d . . . . .
Cd3 Cd -0.37255(8) 0.50023(8) 0.87759(4) 0.01409(18) Uani 1 1 d . . . . .
Cd4 Cd 1.54099(9) 0.49947(9) 0.28433(4) 0.01255(16) Uani 1 1 d . . . . .
Cd5 Cd 1.12754(8) 0.50129(8) 0.36775(4) 0.01293(17) Uani 1 1 d . . . . .
Cd6 Cd 1.03603(9) 0.50082(9) 0.79761(4) 0.01355(17) Uani 1 1 d . . . . .
Cd7 Cd 1.000000 1.000000 0.500000 0.0217(3) Uani 1 2 d S . P . .
Cl1 Cl 1.4627(3) -0.0022(4) 0.70538(14) 0.0232(6) Uani 1 1 d . . . . .
Cl2 Cl 0.9448(3) 0.0029(3) 0.21208(14) 0.0208(6) Uani 1 1 d . . . . .
Cl3 Cl 0.2038(3) 0.0106(3) 0.95812(14) 0.0211(6) Uani 1 1 d . . . . .
Cl4 Cl 0.8887(3) 0.9970(4) 0.61902(13) 0.0248(7) Uani 1 1 d . . . . .
Cl5 Cl 0.6283(3) -0.0059(4) 0.87373(14) 0.0291(8) Uani 1 1 d . . . . .
Cl6 Cl 0.7311(4) 0.9434(4) 0.46220(15) 0.0275(7) Uani 1 1 d . . . . .
Cl7 Cl 1.0925(4) 0.7066(4) 0.51561(19) 0.0368(8) Uani 1 1 d . . . . .
O1 O 1.1842(9) 0.3379(9) 0.1820(4) 0.0167(16) Uani 1 1 d . . . . .
O2 O 1.1103(9) 0.4250(9) 0.6176(4) 0.0179(16) Uani 1 1 d . U . . .
O3 O 1.2388(9) 0.3677(9) 0.7446(3) 0.0131(15) Uani 1 1 d . . . . .
O4 O 0.3060(9) 0.3355(9) 1.0411(4) 0.0161(16) Uani 1 1 d . . . . .
O5 O 0.7474(10) 0.3106(9) 0.2497(4) 0.0196(18) Uani 1 1 d . . . . .
O6 O 1.3843(9) 0.3169(9) 0.6293(4) 0.0173(17) Uani 1 1 d . . . . .
O7 O 0.5900(9) 0.3380(9) 0.7833(4) 0.0151(16) Uani 1 1 d . . . . .
O8 O 0.4494(10) 0.3309(9) 0.9209(4) 0.0216(18) Uani 1 1 d . . . . .
O9 O 1.5950(9) 0.3644(9) 0.3755(3) 0.0134(15) Uani 1 1 d . . . . .
O10 O 1.0344(9) 0.3157(9) 0.3021(4) 0.0183(17) Uani 1 1 d . . . . .
O11 O 0.8618(9) 0.3512(9) 0.1266(3) 0.0128(15) Uani 1 1 d . . . . .
O12 O -0.0091(10) 0.3390(9) 0.9969(4) 0.0163(16) Uani 1 1 d . . . . .
O13 O 1.5114(9) 0.3294(9) 0.4990(3) 0.0143(16) Uani 1 1 d . . . . .
O14 O -0.1528(11) 0.3931(11) 0.8821(5) 0.038(3) Uani 1 1 d . . . . .
O15 O 1.3326(9) 0.3530(9) 0.3054(4) 0.0175(16) Uani 1 1 d . . . . .
O16 O 0.1381(9) 0.3242(9) 0.8787(4) 0.0193(17) Uani 1 1 d . . . . .
O17 O 0.9164(9) 0.3522(9) 0.7320(4) 0.0176(16) Uani 1 1 d . . . . .
O18 O 0.6952(9) 0.3119(9) 0.6555(3) 0.0169(17) Uani 1 1 d . . . . .
O19 O 1.2789(10) 0.4240(10) 0.4396(4) 0.0217(18) Uani 1 1 d . . . . .
O20 O 0.5486(12) 0.4012(12) 0.1747(5) 0.036(2) Uani 1 1 d . . . . .
O21 O 0.6214(12) 0.3385(11) 1.0326(7) 0.056(4) 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 Cl3 3.199(3) . ?
Pb1 O1 2.577(8) 1_456 ?
Pb1 O4 2.433(8) . ?
Pb1 O11 2.541(8) 1_456 ?
Pb1 O12 2.516(8) . ?
Pb2 Cl2 3.111(3) . ?
Pb2 O5 2.265(8) . ?
Pb2 O9 2.640(8) 1_455 ?
Pb2 O10 2.336(8) . ?
Pb3 Cl1 3.068(3) . ?
Pb3 O6 2.313(8) . ?
Pb3 O13 2.370(8) . ?
Pb3 O18 2.333(7) 1_655 ?
Pb4 Cl5 3.099(3) . ?
Pb4 O3 2.695(8) 1_455 ?
Pb4 O7 2.565(8) . ?
Pb4 O8 2.429(9) . ?
Pb4 O16 2.399(8) . ?
Te1 Cd1 3.3555(10) . ?
Te1 O2 1.897(8) . ?
Te1 O3 1.897(7) . ?
Te1 O6 1.864(8) . ?
Te2 O5 1.859(8) . ?
Te2 O11 1.896(8) . ?
Te2 O20 1.828(9) . ?
Te3 Cd1 3.3244(10) . ?
Te3 Cd1 3.3029(10) 2_866 ?
Te3 O9 1.875(8) . ?
Te3 O13 1.889(7) . ?
Te3 O19 1.872(8) . ?
Te4 Cd2 3.2953(10) 2_666 ?
Te4 O12 1.872(8) . ?
Te4 O14 1.850(9) . ?
Te4 O16 1.879(8) . ?
Te5 O4 1.898(7) . ?
Te5 O8 1.884(8) . ?
Te5 O21 1.819(10) . ?
Te6 Cd5 3.3544(10) 2_766 ?
Te6 O7 1.889(8) . ?
Te6 O17 1.874(8) . ?
Te6 O18 1.879(7) . ?
Te7 O1 1.881(8) . ?
Te7 O10 1.876(8) . ?
Te7 O15 1.882(8) . ?
Cd1 Cl7 2.713(3) . ?
Cd1 O2 2.260(8) . ?
Cd1 O6 2.540(8) . ?
Cd1 O9 2.353(7) 2_866 ?
Cd1 O13 2.402(8) 2_866 ?
Cd1 O13 2.474(8) . ?
Cd1 O19 2.279(8) . ?
Cd2 O4 2.423(8) 2_666 ?
Cd2 O8 2.641(9) 2_666 ?
Cd2 O11 2.375(7) . ?
Cd2 O12 2.387(8) 1_654 ?
Cd2 O12 2.411(8) 2_666 ?
Cd2 O16 2.377(9) 2_666 ?
Cd2 O21 2.188(10) 1_554 ?
Cd3 O1 2.464(8) 2_666 ?
Cd3 O4 2.364(8) 2_567 ?
Cd3 O7 2.492(7) 1_455 ?
Cd3 O8 2.318(9) 1_455 ?
Cd3 O14 2.148(9) . ?
Cd3 O20 2.142(9) 2_566 ?
Cd4 O3 2.316(8) 2_866 ?
Cd4 O5 2.522(8) 1_655 ?
Cd4 O6 2.573(8) 2_866 ?
Cd4 O7 2.375(8) 2_766 ?
Cd4 O9 2.324(7) . ?
Cd4 O15 2.277(8) . ?
Cd4 O20 2.435(9) 1_655 ?
Cd5 O2 2.171(8) 2_766 ?
Cd5 O10 2.359(8) . ?
Cd5 O15 2.491(8) . ?
Cd5 O17 2.505(8) 2_766 ?
Cd5 O18 2.326(8) 2_766 ?
Cd5 O19 2.185(8) . ?
Cd6 O1 2.405(8) 2_766 ?
Cd6 O3 2.322(8) . ?
Cd6 O11 2.311(7) 2_766 ?
Cd6 O14 2.502(11) 1_655 ?
Cd6 O16 2.522(8) 1_655 ?
Cd6 O17 2.245(8) . ?
Cd7 Cl4 2.570(3) 2_776 ?
Cd7 Cl4 2.570(3) . ?
Cd7 Cl6 2.603(3) 2_776 ?
Cd7 Cl6 2.603(3) . ?
Cd7 Cl7 2.781(3) . ?
Cd7 Cl7 2.781(3) 2_776 ?

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 Cl3 143.81(18) 1_456 . ?
O4 Pb1 Cl3 77.22(18) . . ?
O4 Pb1 O1 74.0(2) . 1_456 ?
O4 Pb1 O11 112.1(3) . 1_456 ?
O4 Pb1 O12 74.0(3) . . ?
O11 Pb1 Cl3 136.64(17) 1_456 . ?
O11 Pb1 O1 75.7(2) 1_456 1_456 ?
O12 Pb1 Cl3 75.24(18) . . ?
O12 Pb1 O1 116.3(3) . 1_456 ?
O12 Pb1 O11 67.9(2) . 1_456 ?
O5 Pb2 Cl2 74.0(2) . . ?
O5 Pb2 O9 70.8(3) . 1_455 ?
O5 Pb2 O10 75.7(3) . . ?
O9 Pb2 Cl2 140.79(16) 1_455 . ?
O10 Pb2 Cl2 79.1(2) . . ?
O10 Pb2 O9 107.8(3) . 1_455 ?
O6 Pb3 Cl1 76.0(2) . . ?
O6 Pb3 O13 74.4(3) . . ?
O6 Pb3 O18 74.7(3) . 1_655 ?
O13 Pb3 Cl1 145.7(2) . . ?
O18 Pb3 Cl1 82.59(19) 1_655 . ?
O18 Pb3 O13 105.6(3) 1_655 . ?
O3 Pb4 Cl5 150.09(17) 1_455 . ?
O7 Pb4 Cl5 79.51(18) . . ?
O7 Pb4 O3 76.3(2) . 1_455 ?
O8 Pb4 Cl5 77.5(2) . . ?
O8 Pb4 O3 111.8(3) . 1_455 ?
O8 Pb4 O7 73.9(3) . . ?
O16 Pb4 Cl5 140.3(2) . . ?
O16 Pb4 O3 68.2(3) . 1_455 ?
O16 Pb4 O7 118.4(3) . . ?
O16 Pb4 O8 74.9(3) . . ?
O2 Te1 Cd1 40.0(2) . . ?
O3 Te1 Cd1 106.8(2) . . ?
O3 Te1 O2 104.0(3) . . ?
O6 Te1 Cd1 48.5(3) . . ?
O6 Te1 O2 87.7(4) . . ?
O6 Te1 O3 89.3(3) . . ?
O5 Te2 O11 91.2(4) . . ?
O20 Te2 O5 87.8(4) . . ?
O20 Te2 O11 100.4(4) . . ?
Cd1 Te3 Cd1 69.59(3) 2_866 . ?
O9 Te3 Cd1 44.1(2) . 2_866 ?
O9 Te3 Cd1 108.5(2) . . ?
O9 Te3 O13 88.1(3) . . ?
O13 Te3 Cd1 47.4(2) . . ?
O13 Te3 Cd1 45.8(2) . 2_866 ?
O19 Te3 Cd1 41.2(2) . . ?
O19 Te3 Cd1 90.2(3) . 2_866 ?
O19 Te3 O9 106.5(4) . . ?
O19 Te3 O13 87.5(3) . . ?
O12 Te4 Cd2 46.1(3) . 2_666 ?
O12 Te4 O16 90.6(4) . . ?
O14 Te4 Cd2 89.2(3) . 2_666 ?
O14 Te4 O12 98.7(4) . . ?
O14 Te4 O16 88.6(4) . . ?
O16 Te4 Cd2 45.1(3) . 2_666 ?
O8 Te5 O4 90.6(4) . . ?
O21 Te5 O4 95.4(5) . . ?
O21 Te5 O8 101.7(5) . . ?
O7 Te6 Cd5 98.5(2) . 2_766 ?
O17 Te6 Cd5 47.5(2) . 2_766 ?
O17 Te6 O7 103.8(3) . . ?
O17 Te6 O18 89.4(3) . . ?
O18 Te6 Cd5 42.0(2) . 2_766 ?
O18 Te6 O7 93.1(3) . . ?
O1 Te7 O15 104.3(3) . . ?
O10 Te7 O1 92.6(3) . . ?
O10 Te7 O15 89.3(3) . . ?
Te3 Cd1 Te1 105.94(3) . . ?
Te3 Cd1 Te1 112.69(3) 2_866 . ?
Te3 Cd1 Te3 110.41(3) 2_866 . ?
Cl7 Cd1 Te1 115.41(9) . . ?
Cl7 Cd1 Te3 96.68(8) . 2_866 ?
Cl7 Cd1 Te3 115.68(9) . . ?
O2 Cd1 Te1 32.7(2) . . ?
O2 Cd1 Te3 122.8(2) . 2_866 ?
O2 Cd1 Te3 121.1(2) . . ?
O2 Cd1 Cl7 82.9(2) . . ?
O2 Cd1 O6 65.4(3) . . ?
O2 Cd1 O9 89.1(3) . 2_866 ?
O2 Cd1 O13 124.1(3) . . ?
O2 Cd1 O13 151.9(3) . 2_866 ?
O2 Cd1 O19 116.0(3) . . ?
O6 Cd1 Te1 33.36(17) . . ?
O6 Cd1 Te3 93.36(18) . . ?
O6 Cd1 Te3 89.64(19) . 2_866 ?
O6 Cd1 Cl7 145.44(19) . . ?
O9 Cd1 Te1 83.55(18) 2_866 . ?
O9 Cd1 Te3 33.70(18) 2_866 2_866 ?
O9 Cd1 Te3 137.93(19) 2_866 . ?
O9 Cd1 Cl7 95.0(2) 2_866 . ?
O9 Cd1 O6 72.1(3) 2_866 . ?
O9 Cd1 O13 105.6(3) 2_866 . ?
O9 Cd1 O13 66.8(3) 2_866 2_866 ?
O13 Cd1 Te1 145.80(18) 2_866 . ?
O13 Cd1 Te1 94.64(18) . . ?
O13 Cd1 Te3 86.99(19) 2_866 . ?
O13 Cd1 Te3 86.33(18) . 2_866 ?
O13 Cd1 Te3 34.28(17) 2_866 2_866 ?
O13 Cd1 Te3 34.20(17) . . ?
O13 Cd1 Cl7 145.37(19) . . ?
O13 Cd1 Cl7 85.0(2) 2_866 . ?
O13 Cd1 O6 68.7(2) . . ?
O13 Cd1 O6 116.5(3) 2_866 . ?
O13 Cd1 O13 78.3(3) 2_866 . ?
O19 Cd1 Te1 120.6(2) . . ?
O19 Cd1 Te3 120.7(2) . 2_866 ?
O19 Cd1 Te3 32.8(2) . . ?
O19 Cd1 Cl7 83.1(2) . . ?
O19 Cd1 O6 122.2(3) . . ?
O19 Cd1 O9 154.2(3) . 2_866 ?
O19 Cd1 O13 87.4(3) . 2_866 ?
O19 Cd1 O13 66.2(3) . . ?
O4 Cd2 Te4 93.8(2) 2_666 2_666 ?
O4 Cd2 O8 63.9(2) 2_666 2_666 ?
O8 Cd2 Te4 94.8(2) 2_666 2_666 ?
O11 Cd2 Te4 90.47(19) . 2_666 ?
O11 Cd2 O4 172.5(3) . 2_666 ?
O11 Cd2 O8 109.6(3) . 2_666 ?
O11 Cd2 O12 110.6(3) . 2_666 ?
O11 Cd2 O12 72.7(3) . 1_654 ?
O11 Cd2 O16 76.1(3) . 2_666 ?
O12 Cd2 Te4 34.03(18) 2_666 2_666 ?
O12 Cd2 Te4 93.8(2) 1_654 2_666 ?
O12 Cd2 O4 113.1(3) 1_654 2_666 ?
O12 Cd2 O4 76.1(3) 2_666 2_666 ?
O12 Cd2 O8 171.1(3) 1_654 2_666 ?
O12 Cd2 O8 111.5(3) 2_666 2_666 ?
O12 Cd2 O12 74.8(3) 1_654 2_666 ?
O16 Cd2 Te4 34.07(19) 2_666 2_666 ?
O16 Cd2 O4 104.3(3) 2_666 2_666 ?
O16 Cd2 O8 71.3(3) 2_666 2_666 ?
O16 Cd2 O12 67.7(3) 2_666 2_666 ?
O16 Cd2 O12 117.4(3) 2_666 1_654 ?
O21 Cd2 Te4 169.7(4) 1_554 2_666 ?
O21 Cd2 O4 93.1(4) 1_554 2_666 ?
O21 Cd2 O8 81.5(4) 1_554 2_666 ?
O21 Cd2 O11 81.9(4) 1_554 . ?
O21 Cd2 O12 90.5(4) 1_554 1_654 ?
O21 Cd2 O12 156.0(4) 1_554 2_666 ?
O21 Cd2 O16 136.3(4) 1_554 2_666 ?
O1 Cd3 O7 95.2(3) 2_666 1_455 ?
O4 Cd3 O1 77.4(3) 2_567 2_666 ?
O4 Cd3 O7 172.2(2) 2_567 1_455 ?
O8 Cd3 O1 172.4(3) 1_455 2_666 ?
O8 Cd3 O4 110.2(3) 1_455 2_567 ?
O8 Cd3 O7 77.2(3) 1_455 1_455 ?
O14 Cd3 O1 73.9(3) . 2_666 ?
O14 Cd3 O4 88.1(4) . 2_567 ?
O14 Cd3 O7 87.5(3) . 1_455 ?
O14 Cd3 O8 105.4(4) . 1_455 ?
O20 Cd3 O1 89.0(4) 2_566 2_666 ?
O20 Cd3 O4 109.9(3) 2_566 2_567 ?
O20 Cd3 O7 72.0(3) 2_566 1_455 ?
O20 Cd3 O8 88.6(4) 2_566 1_455 ?
O20 Cd3 O14 152.1(4) 2_566 . ?
O3 Cd4 O5 73.7(3) 2_866 1_655 ?
O3 Cd4 O6 65.2(2) 2_866 2_866 ?
O3 Cd4 O7 87.7(3) 2_866 2_766 ?
O3 Cd4 O9 105.1(3) 2_866 . ?
O3 Cd4 O20 89.9(3) 2_866 1_655 ?
O5 Cd4 O6 114.2(3) 1_655 2_866 ?
O7 Cd4 O5 127.4(3) 2_766 1_655 ?
O7 Cd4 O6 100.4(3) 2_766 2_866 ?
O7 Cd4 O20 69.4(3) 2_766 1_655 ?
O9 Cd4 O5 72.2(3) . 1_655 ?
O9 Cd4 O6 71.9(3) . 2_866 ?
O9 Cd4 O7 159.7(3) . 2_766 ?
O9 Cd4 O20 125.3(3) . 1_655 ?
O15 Cd4 O3 174.5(3) . 2_866 ?
O15 Cd4 O5 101.7(3) . 1_655 ?
O15 Cd4 O6 119.9(3) . 2_866 ?
O15 Cd4 O7 93.0(3) . 2_766 ?
O15 Cd4 O9 75.8(3) . . ?
O15 Cd4 O20 85.3(3) . 1_655 ?
O20 Cd4 O5 62.1(3) 1_655 1_655 ?
O20 Cd4 O6 153.9(3) 1_655 2_866 ?
O2 Cd5 Te6 97.7(2) 2_766 2_766 ?
O2 Cd5 O10 85.1(3) 2_766 . ?
O2 Cd5 O15 149.7(3) 2_766 . ?
O2 Cd5 O17 75.3(3) 2_766 2_766 ?
O2 Cd5 O18 115.3(3) 2_766 2_766 ?
O2 Cd5 O19 128.8(3) 2_766 . ?
O10 Cd5 Te6 105.7(2) . 2_766 ?
O10 Cd5 O15 65.9(3) . . ?
O10 Cd5 O17 79.2(3) . 2_766 ?
O15 Cd5 Te6 82.77(18) . 2_766 ?
O15 Cd5 O17 90.2(3) . 2_766 ?
O17 Cd5 Te6 33.49(18) 2_766 2_766 ?
O18 Cd5 Te6 32.69(17) 2_766 2_766 ?
O18 Cd5 O10 131.6(3) 2_766 . ?
O18 Cd5 O15 81.0(3) 2_766 . ?
O18 Cd5 O17 66.1(3) 2_766 2_766 ?
O19 Cd5 Te6 117.8(2) . 2_766 ?
O19 Cd5 O10 115.7(3) . . ?
O19 Cd5 O15 74.9(3) . . ?
O19 Cd5 O17 150.5(3) . 2_766 ?
O19 Cd5 O18 86.2(3) . 2_766 ?
O1 Cd6 O14 69.1(3) 2_766 1_655 ?
O1 Cd6 O16 125.4(3) 2_766 1_655 ?
O3 Cd6 O1 161.8(3) . 2_766 ?
O3 Cd6 O14 124.0(3) . 1_655 ?
O3 Cd6 O16 72.4(3) . 1_655 ?
O11 Cd6 O1 83.4(3) 2_766 2_766 ?
O11 Cd6 O3 107.0(3) 2_766 . ?
O11 Cd6 O14 91.6(3) 2_766 1_655 ?
O11 Cd6 O16 74.4(3) 2_766 1_655 ?
O14 Cd6 O16 62.5(3) 1_655 1_655 ?
O17 Cd6 O1 93.2(3) . 2_766 ?
O17 Cd6 O3 77.5(3) . . ?
O17 Cd6 O11 173.9(3) . 2_766 ?
O17 Cd6 O14 82.5(3) . 1_655 ?
O17 Cd6 O16 103.7(3) . 1_655 ?
Cl4 Cd7 Cl4 180.0 2_776 . ?
Cl4 Cd7 Cl6 90.58(9) . . ?
Cl4 Cd7 Cl6 89.42(9) . 2_776 ?
Cl4 Cd7 Cl6 90.58(9) 2_776 2_776 ?
Cl4 Cd7 Cl6 89.42(9) 2_776 . ?
Cl4 Cd7 Cl7 88.03(11) 2_776 2_776 ?
Cl4 Cd7 Cl7 88.03(11) . . ?
Cl4 Cd7 Cl7 91.97(11) . 2_776 ?
Cl4 Cd7 Cl7 91.97(11) 2_776 . ?
Cl6 Cd7 Cl6 180.00(14) 2_776 . ?
Cl6 Cd7 Cl7 96.67(11) . . ?
Cl6 Cd7 Cl7 83.33(11) 2_776 . ?
Cl6 Cd7 Cl7 96.67(11) 2_776 2_776 ?
Cl6 Cd7 Cl7 83.33(11) . 2_776 ?
Cl7 Cd7 Cl7 180.00(15) . 2_776 ?
Cd1 Cl7 Cd7 152.41(15) . . ?
Te7 O1 Pb1 116.2(4) . 1_654 ?
Te7 O1 Cd3 127.0(4) . 2_666 ?
Te7 O1 Cd6 108.2(3) . 2_766 ?
Cd3 O1 Pb1 100.1(3) 2_666 1_654 ?
Cd6 O1 Pb1 98.3(3) 2_766 1_654 ?
Cd6 O1 Cd3 102.8(3) 2_766 2_666 ?
Te1 O2 Cd1 107.3(4) . . ?
Te1 O2 Cd5 122.1(4) . 2_766 ?
Cd5 O2 Cd1 130.5(4) 2_766 . ?
Te1 O3 Pb4 114.9(3) . 1_655 ?
Te1 O3 Cd4 105.8(3) . 2_866 ?
Te1 O3 Cd6 114.5(3) . . ?
Cd4 O3 Pb4 96.7(3) 2_866 1_655 ?
Cd4 O3 Cd6 115.9(3) 2_866 . ?
Cd6 O3 Pb4 107.9(3) . 1_655 ?
Te5 O4 Pb1 116.8(4) . . ?
Te5 O4 Cd2 106.4(3) . 2_666 ?
Te5 O4 Cd3 114.3(4) . 2_567 ?
Cd2 O4 Pb1 105.9(3) 2_666 . ?
Cd3 O4 Pb1 107.4(3) 2_567 . ?
Cd3 O4 Cd2 105.1(3) 2_567 2_666 ?
Pb2 O5 Cd4 111.4(3) . 1_455 ?
Te2 O5 Pb2 131.1(4) . . ?
Te2 O5 Cd4 102.4(3) . 1_455 ?
Pb3 O6 Cd1 108.3(3) . . ?
Pb3 O6 Cd4 116.8(3) . 2_866 ?
Te1 O6 Pb3 130.7(4) . . ?
Te1 O6 Cd1 98.1(3) . . ?
Te1 O6 Cd4 97.6(3) . 2_866 ?
Cd1 O6 Cd4 100.6(3) . 2_866 ?
Te6 O7 Pb4 116.3(4) . . ?
Te6 O7 Cd3 125.8(4) . 1_655 ?
Te6 O7 Cd4 110.9(3) . 2_766 ?
Cd3 O7 Pb4 99.0(3) 1_655 . ?
Cd4 O7 Pb4 98.8(3) 2_766 . ?
Cd4 O7 Cd3 101.9(3) 2_766 1_655 ?
Pb4 O8 Cd2 102.0(3) . 2_666 ?
Te5 O8 Pb4 117.5(4) . . ?
Te5 O8 Cd2 99.0(3) . 2_666 ?
Te5 O8 Cd3 121.9(4) . 1_655 ?
Cd3 O8 Pb4 108.2(3) 1_655 . ?
Cd3 O8 Cd2 104.8(3) 1_655 2_666 ?
Te3 O9 Pb2 114.0(3) . 1_655 ?
Te3 O9 Cd1 102.2(3) . 2_866 ?
Te3 O9 Cd4 116.0(4) . . ?
Cd1 O9 Pb2 104.2(3) 2_866 1_655 ?
Cd4 O9 Pb2 105.5(3) . 1_655 ?
Cd4 O9 Cd1 114.5(3) . 2_866 ?
Pb2 O10 Cd5 122.3(3) . . ?
Te7 O10 Pb2 122.3(4) . . ?
Te7 O10 Cd5 104.8(3) . . ?
Te2 O11 Pb1 116.1(3) . 1_654 ?
Te2 O11 Cd2 113.7(3) . . ?
Te2 O11 Cd6 107.5(3) . 2_766 ?
Cd2 O11 Pb1 109.1(3) . 1_654 ?
Cd6 O11 Pb1 101.8(3) 2_766 1_654 ?
Cd6 O11 Cd2 107.5(3) 2_766 . ?
Te4 O12 Pb1 119.0(4) . . ?
Te4 O12 Cd2 117.0(4) . 1_456 ?
Te4 O12 Cd2 99.8(3) . 2_666 ?
Cd2 O12 Pb1 103.7(3) 2_666 . ?
Cd2 O12 Pb1 109.5(3) 1_456 . ?
Cd2 O12 Cd2 105.2(3) 1_456 2_666 ?
Pb3 O13 Cd1 108.6(3) . . ?
Pb3 O13 Cd1 118.3(3) . 2_866 ?
Te3 O13 Pb3 125.9(4) . . ?
Te3 O13 Cd1 100.0(3) . 2_866 ?
Te3 O13 Cd1 98.4(3) . . ?
Cd1 O13 Cd1 101.7(3) 2_866 . ?
Te4 O14 Cd3 146.4(6) . . ?
Te4 O14 Cd6 103.9(4) . 1_455 ?
Cd3 O14 Cd6 109.6(4) . 1_455 ?
Te7 O15 Cd4 137.3(4) . . ?
Te7 O15 Cd5 99.8(3) . . ?
Cd4 O15 Cd5 108.4(3) . . ?
Pb4 O16 Cd6 111.2(3) . 1_455 ?
Te4 O16 Pb4 127.0(4) . . ?
Te4 O16 Cd2 100.8(3) . 2_666 ?
Te4 O16 Cd6 102.3(4) . 1_455 ?
Cd2 O16 Pb4 111.2(3) 2_666 . ?
Cd2 O16 Cd6 100.9(3) 2_666 1_455 ?
Te6 O17 Cd5 99.0(3) . 2_766 ?
Te6 O17 Cd6 139.9(4) . . ?
Cd6 O17 Cd5 107.3(3) . 2_766 ?
Te6 O18 Pb3 119.5(4) . 1_455 ?
Te6 O18 Cd5 105.3(3) . 2_766 ?
Cd5 O18 Pb3 127.5(3) 2_766 1_455 ?
Te3 O19 Cd1 106.0(4) . . ?
Te3 O19 Cd5 122.4(4) . . ?
Cd5 O19 Cd1 131.6(4) . . ?
Te2 O20 Cd3 141.5(5) . 2_566 ?
Te2 O20 Cd4 106.7(4) . 1_455 ?
Cd3 O20 Cd4 111.3(4) 2_566 1_455 ?
Te5 O21 Cd2 160.1(8) . 1_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
Cd1 Te1 O2 Cd5 177.4(7) . . . 2_766 ?
Cd1 Te1 O3 Pb4 -138.2(2) . . . 1_655 ?
Cd1 Te1 O3 Cd4 -32.8(3) . . . 2_866 ?
Cd1 Te1 O3 Cd6 96.1(3) . . . . ?
Cd1 Te1 O6 Pb3 -122.6(6) . . . . ?
Cd1 Te1 O6 Cd4 101.9(3) . . . 2_866 ?
Cd1 Te3 O9 Pb2 141.0(2) . . . 1_655 ?
Cd1 Te3 O9 Pb2 111.8(4) 2_866 . . 1_655 ?
Cd1 Te3 O9 Cd1 29.2(3) . . . 2_866 ?
Cd1 Te3 O9 Cd4 -125.3(5) 2_866 . . . ?
Cd1 Te3 O9 Cd4 -96.1(3) . . . . ?
Cd1 Te3 O13 Pb3 120.4(5) . . . . ?
Cd1 Te3 O13 Pb3 -136.1(6) 2_866 . . . ?
Cd1 Te3 O13 Cd1 103.5(4) 2_866 . . . ?
Cd1 Te3 O13 Cd1 -103.5(4) . . . 2_866 ?
Cd1 Te3 O19 Cd1 -57.8(3) 2_866 . . . ?
Cd1 Te3 O19 Cd5 121.4(5) 2_866 . . . ?
Cd1 Te3 O19 Cd5 179.2(8) . . . . ?
Cd2 Te4 O12 Pb1 -111.8(5) 2_666 . . . ?
Cd2 Te4 O12 Cd2 112.8(5) 2_666 . . 1_456 ?
Cd2 Te4 O14 Cd3 -126.6(11) 2_666 . . . ?
Cd2 Te4 O14 Cd6 59.0(3) 2_666 . . 1_455 ?
Cd2 Te4 O16 Pb4 127.2(6) 2_666 . . . ?
Cd2 Te4 O16 Cd6 -103.8(4) 2_666 . . 1_455 ?
Cd5 Te6 O7 Pb4 151.0(3) 2_766 . . . ?
Cd5 Te6 O7 Cd3 -84.1(4) 2_766 . . 1_655 ?
Cd5 Te6 O7 Cd4 39.1(3) 2_766 . . 2_766 ?
Cd5 Te6 O17 Cd6 130.9(7) 2_766 . . . ?
Cd5 Te6 O18 Pb3 151.7(6) 2_766 . . 1_455 ?
O1 Te7 O10 Pb2 114.1(5) . . . . ?
O1 Te7 O10 Cd5 -100.7(4) . . . . ?
O1 Te7 O15 Cd4 -42.0(7) . . . . ?
O1 Te7 O15 Cd5 89.2(3) . . . . ?
O2 Te1 O3 Pb4 -179.7(3) . . . 1_655 ?
O2 Te1 O3 Cd4 -74.3(4) . . . 2_866 ?
O2 Te1 O3 Cd6 54.7(4) . . . . ?
O2 Te1 O6 Pb3 -131.9(6) . . . . ?
O2 Te1 O6 Cd1 -9.3(3) . . . . ?
O2 Te1 O6 Cd4 92.6(3) . . . 2_866 ?
O3 Te1 O2 Cd1 99.5(4) . . . . ?
O3 Te1 O2 Cd5 -83.1(5) . . . 2_766 ?
O3 Te1 O6 Pb3 124.0(6) . . . . ?
O3 Te1 O6 Cd1 -113.3(3) . . . . ?
O3 Te1 O6 Cd4 -11.4(3) . . . 2_866 ?
O4 Te5 O8 Pb4 -110.9(4) . . . . ?
O4 Te5 O8 Cd2 -2.3(3) . . . 2_666 ?
O4 Te5 O8 Cd3 111.5(5) . . . 1_655 ?
O4 Te5 O21 Cd2 -98(2) . . . 1_556 ?
O5 Te2 O11 Pb1 101.8(4) . . . 1_654 ?
O5 Te2 O11 Cd2 -130.3(4) . . . . ?
O5 Te2 O11 Cd6 -11.4(4) . . . 2_766 ?
O5 Te2 O20 Cd3 -179.6(10) . . . 2_566 ?
O5 Te2 O20 Cd4 -9.0(5) . . . 1_455 ?
O6 Te1 O2 Cd1 10.8(4) . . . . ?
O6 Te1 O2 Cd5 -171.7(5) . . . 2_766 ?
O6 Te1 O3 Pb4 -92.3(4) . . . 1_655 ?
O6 Te1 O3 Cd4 13.1(4) . . . 2_866 ?
O6 Te1 O3 Cd6 142.1(4) . . . . ?
O7 Te6 O17 Cd5 -89.0(3) . . . 2_766 ?
O7 Te6 O17 Cd6 41.9(7) . . . . ?
O7 Te6 O18 Pb3 -108.9(4) . . . 1_455 ?
O7 Te6 O18 Cd5 99.4(4) . . . 2_766 ?
O8 Te5 O4 Pb1 120.5(4) . . . . ?
O8 Te5 O4 Cd2 2.6(4) . . . 2_666 ?
O8 Te5 O4 Cd3 -113.0(4) . . . 2_567 ?
O8 Te5 O21 Cd2 -6(2) . . . 1_556 ?
O9 Te3 O13 Pb3 -122.2(5) . . . . ?
O9 Te3 O13 Cd1 13.9(3) . . . 2_866 ?
O9 Te3 O13 Cd1 117.5(3) . . . . ?
O9 Te3 O19 Cd1 -99.4(4) . . . . ?
O9 Te3 O19 Cd5 79.8(5) . . . . ?
O10 Te7 O1 Pb1 -106.8(4) . . . 1_654 ?
O10 Te7 O1 Cd3 125.2(5) . . . 2_666 ?
O10 Te7 O1 Cd6 2.5(4) . . . 2_766 ?
O10 Te7 O15 Cd4 -134.4(6) . . . . ?
O10 Te7 O15 Cd5 -3.3(3) . . . . ?
O11 Te2 O5 Pb2 -117.7(6) . . . . ?
O11 Te2 O5 Cd4 108.9(4) . . . 1_455 ?
O11 Te2 O20 Cd3 89.6(10) . . . 2_566 ?
O11 Te2 O20 Cd4 -99.8(4) . . . 1_455 ?
O12 Te4 O14 Cd3 -81.3(11) . . . . ?
O12 Te4 O14 Cd6 104.3(4) . . . 1_455 ?
O12 Te4 O16 Pb4 118.7(5) . . . . ?
O12 Te4 O16 Cd2 -8.5(4) . . . 2_666 ?
O12 Te4 O16 Cd6 -112.4(4) . . . 1_455 ?
O13 Te3 O9 Pb2 97.5(4) . . . 1_655 ?
O13 Te3 O9 Cd1 -14.3(3) . . . 2_866 ?
O13 Te3 O9 Cd4 -139.6(4) . . . . ?
O13 Te3 O19 Cd1 -12.1(4) . . . . ?
O13 Te3 O19 Cd5 167.1(5) . . . . ?
O14 Te4 O12 Pb1 167.9(5) . . . . ?
O14 Te4 O12 Cd2 -80.3(4) . . . 2_666 ?
O14 Te4 O12 Cd2 32.5(5) . . . 1_456 ?
O14 Te4 O16 Pb4 -142.6(6) . . . . ?
O14 Te4 O16 Cd2 90.2(4) . . . 2_666 ?
O14 Te4 O16 Cd6 -13.6(4) . . . 1_455 ?
O15 Te7 O1 Pb1 163.3(4) . . . 1_654 ?
O15 Te7 O1 Cd3 35.3(5) . . . 2_666 ?
O15 Te7 O1 Cd6 -87.4(4) . . . 2_766 ?
O15 Te7 O10 Pb2 -141.6(5) . . . . ?
O15 Te7 O10 Cd5 3.5(4) . . . . ?
O16 Te4 O12 Pb1 -103.4(4) . . . . ?
O16 Te4 O12 Cd2 121.2(4) . . . 1_456 ?
O16 Te4 O12 Cd2 8.4(3) . . . 2_666 ?
O16 Te4 O14 Cd3 -171.7(11) . . . . ?
O16 Te4 O14 Cd6 13.8(4) . . . 1_455 ?
O17 Te6 O7 Pb4 -160.8(3) . . . . ?
O17 Te6 O7 Cd3 -35.9(5) . . . 1_655 ?
O17 Te6 O7 Cd4 87.4(4) . . . 2_766 ?
O17 Te6 O18 Pb3 147.3(5) . . . 1_455 ?
O17 Te6 O18 Cd5 -4.4(4) . . . 2_766 ?
O18 Te6 O7 Pb4 109.1(4) . . . . ?
O18 Te6 O7 Cd3 -126.0(5) . . . 1_655 ?
O18 Te6 O7 Cd4 -2.7(4) . . . 2_766 ?
O18 Te6 O17 Cd5 4.0(3) . . . 2_766 ?
O18 Te6 O17 Cd6 134.9(6) . . . . ?
O19 Te3 O9 Pb2 -175.7(3) . . . 1_655 ?
O19 Te3 O9 Cd1 72.5(4) . . . 2_866 ?
O19 Te3 O9 Cd4 -52.8(4) . . . . ?
O19 Te3 O13 Pb3 131.2(5) . . . . ?
O19 Te3 O13 Cd1 10.8(3) . . . . ?
O19 Te3 O13 Cd1 -92.7(4) . . . 2_866 ?
O20 Te2 O5 Pb2 142.0(7) . . . . ?
O20 Te2 O5 Cd4 8.5(4) . . . 1_455 ?
O20 Te2 O11 Pb1 -170.2(4) . . . 1_654 ?
O20 Te2 O11 Cd2 -42.4(4) . . . . ?
O20 Te2 O11 Cd6 76.6(4) . . . 2_766 ?
O21 Te5 O4 Pb1 -137.7(5) . . . . ?
O21 Te5 O4 Cd2 104.4(5) . . . 2_666 ?
O21 Te5 O4 Cd3 -11.2(5) . . . 2_567 ?
O21 Te5 O8 Pb4 153.4(5) . . . . ?
O21 Te5 O8 Cd2 -98.0(5) . . . 2_666 ?
O21 Te5 O8 Cd3 15.8(6) . . . 1_655 ?

_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_666666666666
_database_code_depnum_ccdc_archive 'CCDC 2121770'
loop_
_audit_author_name
_audit_author_address
CdPbTeOCl
;Xinjiang Technical Institute of Physics and Chemistry CAS 
China
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd O8 Pb2 Te3, 2(Cl)'
_chemical_formula_sum            'Cd Cl2 O8 Pb2 Te3'
_chemical_formula_weight         1108.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   18.2526(9)
_cell_length_b                   8.1357(4)
_cell_length_c                   7.9408(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1179.19(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.151
_shelx_estimated_absorpt_T_min   0.083
_exptl_absorpt_coefficient_mu    38.018
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.0968 after correction.
The Ratio of minimum to maximum transmission is 0.3659.
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    6.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4579
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.967
_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         0.702
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.787
_reflns_number_gt                1199
_reflns_number_total             1212
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.346
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.323(19)
_refine_ls_extinction_coef       0.0011(3)
_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   1.123
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.122
_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)+(0.0231P)²+40.5856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.677(19)
 0.323(19)
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.66082(3) 0.74986(7) -0.1523(2) 0.0158(2) Uani 1 1 d . . . . .
Te2 Te 0.500000 0.500000 0.1507(2) 0.0110(4) Uani 1 2 d S T P . .
Te1 Te 0.63148(6) 0.69914(13) 0.38852(14) 0.0150(3) Uani 1 1 d . . . . .
Cd1 Cd 0.500000 1.000000 0.2309(2) 0.0097(4) Uani 1 2 d S T P . .
O3 O 0.5597(9) 0.7733(17) 0.236(2) 0.024(3) Uani 1 1 d . U . . .
O4 O 0.5629(6) 1.0784(17) 0.401(2) 0.024(3) Uani 1 1 d . . . . .
O2 O 0.5923(7) 0.4871(14) 0.366(2) 0.023(3) Uani 1 1 d . . . . .
O1 O 0.5898(8) 0.7537(18) 0.596(2) 0.020(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7465(3) 0.4940(5) 0.6173(8) 0.0278(12) 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 O4 2.307(12) 5_544 ?
Pb1 O2 2.304(12) 5_554 ?
Pb1 O1 2.384(17) 1_554 ?
Te2 Cd1 3.334(2) 5_544 ?
Te2 O4 2.378(15) 5_544 ?
Te2 O4 2.378(15) 6_664 ?
Te2 O2 2.403(16) 2_665 ?
Te2 O2 2.403(16) . ?
Te1 O3 1.882(15) . ?
Te1 O2 1.876(12) . ?
Te1 O1 1.867(17) . ?
Cd1 O3 2.142(14) . ?
Cd1 O3 2.142(14) 2_675 ?
Cd1 O4 1.884(14) 2_675 ?
Cd1 O4 1.884(14) . ?

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
O4 Pb1 O1 74.9(6) 5_544 1_554 ?
O2 Pb1 O4 94.3(4) 5_554 5_544 ?
O2 Pb1 O1 75.3(6) 5_554 1_554 ?
O4 Te2 Cd1 33.5(3) 6_664 5_544 ?
O4 Te2 Cd1 33.5(3) 5_544 5_544 ?
O4 Te2 O4 67.0(6) 6_664 5_544 ?
O4 Te2 O2 156.9(5) 5_544 2_665 ?
O4 Te2 O2 105.5(5) 6_664 2_665 ?
O4 Te2 O2 156.9(5) 6_664 . ?
O4 Te2 O2 105.5(5) 5_544 . ?
O2 Te2 Cd1 135.4(4) . 5_544 ?
O2 Te2 Cd1 135.4(4) 2_665 5_544 ?
O2 Te2 O2 89.3(8) . 2_665 ?
O2 Te1 O3 88.2(6) . . ?
O1 Te1 O3 101.9(7) . . ?
O1 Te1 O2 98.5(7) . . ?
O3 Cd1 Te2 88.8(5) 2_675 5 ?
O3 Cd1 Te2 88.8(5) . 5 ?
O3 Cd1 O3 177.7(9) . 2_675 ?
O4 Cd1 Te2 44.2(4) . 5 ?
O4 Cd1 Te2 44.2(4) 2_675 5 ?
O4 Cd1 O3 88.1(6) . . ?
O4 Cd1 O3 88.1(6) 2_675 2_675 ?
O4 Cd1 O3 90.2(7) 2_675 . ?
O4 Cd1 O3 90.2(7) . 2_675 ?
O4 Cd1 O4 88.4(8) . 2_675 ?
Te1 O3 Cd1 130.0(8) . . ?
Pb1 O4 Te2 133.5(7) 5 5 ?
Cd1 O4 Pb1 123.1(8) . 5 ?
Cd1 O4 Te2 102.3(5) . 5 ?
Pb1 O2 Te2 111.9(7) 5_545 . ?
Te1 O2 Pb1 124.7(7) . 5_545 ?
Te1 O2 Te2 107.2(6) . . ?
Te1 O1 Pb1 121.0(7) . 1_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
Te2 Cd1 O4 Pb1 -169.6(11) 5 . . 5 ?
O3 Te1 O2 Pb1 139.5(11) . . . 5_545 ?
O3 Te1 O2 Te2 6.0(8) . . . . ?
O3 Te1 O1 Pb1 -166.5(8) . . . 1_556 ?
O3 Cd1 O4 Pb1 100.2(8) . . . 5 ?
O3 Cd1 O4 Pb1 -81.4(8) 2_675 . . 5 ?
O3 Cd1 O4 Te2 -90.3(7) . . . 5 ?
O3 Cd1 O4 Te2 88.1(6) 2_675 . . 5 ?
O4 Cd1 O4 Pb1 -169.6(11) 2_675 . . 5 ?
O4 Cd1 O4 Te2 0.000(1) 2_675 . . 5 ?
O2 Te1 O3 Cd1 143.7(13) . . . . ?
O2 Te1 O1 Pb1 103.6(8) . . . 1_556 ?
O1 Te1 O3 Cd1 45.4(12) . . . . ?
O1 Te1 O2 Pb1 -118.8(10) . . . 5_545 ?
O1 Te1 O2 Te2 107.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.677(19)
2 0.323(19)

