# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Cs2CdAsSe5
_database_code_depnum_ccdc_archive 'CCDC 2215340'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As Cd Cs2 Se5'
_chemical_formula_weight         847.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

_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.
;

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

_cell_length_a                   17.9368(6)
_cell_length_b                   17.9368(6)
_cell_length_c                   7.5125(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2417.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.660
_exptl_crystal_F_000             2888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    25.456
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'Enhance (Mo) X-ray Source'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            22214
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2119
_reflns_number_gt                2049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+204.1278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2119
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cs1 Cs 0.65814(7) 0.13587(7) 0.2663(2) 0.0437(4) Uani 1 1 d . . . . .
Cs2 Cs 0.39624(5) 0.07806(5) 0.23434(12) 0.0205(2) Uani 1 1 d . . . . .
Cd Cd 0.37872(6) 0.30865(6) 0.77950(14) 0.0176(3) Uani 1 1 d . . . . .
As As 0.34227(8) 0.51564(8) 0.7614(2) 0.0153(3) Uani 1 1 d . . . . .
Se1 Se 0.12187(9) 0.86336(8) 0.7203(2) 0.0270(4) Uani 1 1 d . . . . .
Se2 Se 0.47786(9) 0.23241(8) 0.9761(2) 0.0206(3) Uani 1 1 d . . . . .
Se3 Se 0.00029(8) 0.72400(8) 0.5192(2) 0.0201(3) Uani 1 1 d . . . . .
Se4 Se 0.43882(8) 0.05223(8) 0.7417(2) 0.0188(3) Uani 1 1 d . . . . .
Se5 Se 0.23988(8) 0.18306(8) 0.99952(19) 0.0155(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Se3 3.6212(19) 6_656 ?
Cs1 Se1 3.684(2) 8_756 ?
Cs1 Se2 3.791(2) 3_644 ?
Cs1 Se4 3.7962(19) 5_656 ?
Cs1 Se3 3.8706(19) 8_756 ?
Cs1 Se1 3.885(2) 8_757 ?
Cs1 Se1 3.947(2) 5_666 ?
Cs1 As 3.9498(18) 6_656 ?
Cs1 Se1 4.1332(19) 6_656 ?
Cs1 Se2 4.267(2) 1_554 ?
Cs1 Cs2 4.8168(15) . ?
Cs1 Cs1 5.256(3) 2_655 ?
Cs2 Se1 3.6357(18) 4_454 ?
Cs2 Se2 3.6841(18) 1_554 ?
Cs2 Se3 3.7100(18) 6_656 ?
Cs2 Se3 3.7592(17) 4_454 ?
Cs2 Se4 3.7746(17) 5_656 ?
Cs2 Se2 3.7911(17) 7_567 ?
Cs2 Se5 3.8008(16) 8_657 ?
Cs2 Se4 3.8070(19) 1_554 ?
Cs2 Se5 3.8110(17) 1_554 ?
Cs2 Se4 3.9151(19) . ?
Cs2 Cd 4.0507(14) 7_567 ?
Cs2 Cd 4.2391(14) 7_566 ?
Cd Se4 2.6477(17) 8_657 ?
Cd Se5 2.6726(17) 8_657 ?
Cd Se2 2.6859(18) . ?
Cd Se5 2.6981(17) 2 ?
Cd Cs2 4.0507(14) 8_657 ?
Cd Cs2 4.2391(14) 8_656 ?
As Se1 2.285(2) 2_565 ?
As Se3 2.289(2) 3_655 ?
As Se2 2.332(2) 8_657 ?
As Se4 2.341(2) 8_657 ?
As Cs1 3.9498(18) 6_566 ?
Se1 As 2.285(2) 2_565 ?
Se1 Cs2 3.6357(18) 3 ?
Se1 Cs1 3.684(2) 7_576 ?
Se1 Cs1 3.885(2) 7_577 ?
Se1 Cs1 3.947(2) 5_666 ?
Se1 Cs1 4.1332(19) 6_566 ?
Se2 As 2.332(2) 7_567 ?
Se2 Cs2 3.6841(18) 1_556 ?
Se2 Cs2 3.7912(17) 8_657 ?
Se2 Cs1 3.791(2) 4_565 ?
Se2 Cs1 4.267(2) 1_556 ?
Se3 As 2.289(2) 4_464 ?
Se3 Cs1 3.6211(19) 6_566 ?
Se3 Cs2 3.7100(18) 6_566 ?
Se3 Cs2 3.7593(17) 3 ?
Se3 Cs1 3.8707(19) 7_576 ?
Se4 As 2.341(2) 7_567 ?
Se4 Cd 2.6477(17) 7_567 ?
Se4 Cs2 3.7744(17) 5_656 ?
Se4 Cs1 3.7962(19) 5_656 ?
Se4 Cs2 3.8070(19) 1_556 ?
Se5 Se5 2.429(3) 2 ?
Se5 Cd 2.6727(17) 7_567 ?
Se5 Cd 2.6981(17) 2 ?
Se5 Cs2 3.8008(16) 7_567 ?
Se5 Cs2 3.8111(17) 1_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
Se3 Cs1 Se1 112.92(5) 6_656 8_756 ?
Se3 Cs1 Se2 123.10(5) 6_656 3_644 ?
Se1 Cs1 Se2 114.57(5) 8_756 3_644 ?
Se3 Cs1 Se4 92.11(4) 6_656 5_656 ?
Se1 Cs1 Se4 82.86(4) 8_756 5_656 ?
Se2 Cs1 Se4 65.13(4) 3_644 5_656 ?
Se3 Cs1 Se3 161.42(5) 6_656 8_756 ?
Se1 Cs1 Se3 57.63(4) 8_756 8_756 ?
Se2 Cs1 Se3 58.53(4) 3_644 8_756 ?
Se4 Cs1 Se3 71.52(4) 5_656 8_756 ?
Se3 Cs1 Se1 60.57(4) 6_656 8_757 ?
Se1 Cs1 Se1 166.02(6) 8_756 8_757 ?
Se2 Cs1 Se1 65.80(4) 3_644 8_757 ?
Se4 Cs1 Se1 85.00(4) 5_656 8_757 ?
Se3 Cs1 Se1 124.31(5) 8_756 8_757 ?
Se3 Cs1 Se1 140.24(5) 6_656 5_666 ?
Se1 Cs1 Se1 97.49(5) 8_756 5_666 ?
Se2 Cs1 Se1 58.28(4) 3_644 5_666 ?
Se4 Cs1 Se1 117.48(4) 5_656 5_666 ?
Se3 Cs1 Se1 58.02(4) 8_756 5_666 ?
Se1 Cs1 Se1 94.24(5) 8_757 5_666 ?
Se3 Cs1 As 156.28(5) 6_656 6_656 ?
Se1 Cs1 As 89.89(4) 8_756 6_656 ?
Se2 Cs1 As 34.99(3) 3_644 6_656 ?
Se4 Cs1 As 84.09(4) 5_656 6_656 ?
Se3 Cs1 As 34.02(3) 8_756 6_656 ?
Se1 Cs1 As 95.73(4) 8_757 6_656 ?
Se1 Cs1 As 33.63(3) 5_666 6_656 ?
Se3 Cs1 Se1 55.60(4) 6_656 6_656 ?
Se1 Cs1 Se1 94.31(5) 8_756 6_656 ?
Se2 Cs1 Se1 144.04(5) 3_644 6_656 ?
Se4 Cs1 Se1 143.68(4) 5_656 6_656 ?
Se3 Cs1 Se1 136.04(5) 8_756 6_656 ?
Se1 Cs1 Se1 91.37(4) 8_757 6_656 ?
Se1 Cs1 Se1 98.82(4) 5_666 6_656 ?
As Cs1 Se1 132.21(4) 6_656 6_656 ?
Se3 Cs1 Se2 57.16(4) 6_656 1_554 ?
Se1 Cs1 Se2 56.05(4) 8_756 1_554 ?
Se2 Cs1 Se2 155.27(4) 3_644 1_554 ?
Se4 Cs1 Se2 90.31(4) 5_656 1_554 ?
Se3 Cs1 Se2 112.70(5) 8_756 1_554 ?
Se1 Cs1 Se2 117.27(4) 8_757 1_554 ?
Se1 Cs1 Se2 140.29(5) 5_666 1_554 ?
As Cs1 Se2 145.93(5) 6_656 1_554 ?
Se1 Cs1 Se2 59.51(3) 6_656 1_554 ?
Se3 Cs1 Cs2 49.73(3) 6_656 . ?
Se1 Cs1 Cs2 80.44(4) 8_756 . ?
Se2 Cs1 Cs2 111.40(4) 3_644 . ?
Se4 Cs1 Cs2 50.29(3) 5_656 . ?
Se3 Cs1 Cs2 111.71(4) 8_756 . ?
Se1 Cs1 Cs2 86.49(3) 8_757 . ?
Se1 Cs1 Cs2 167.68(4) 5_666 . ?
As Cs1 Cs2 134.05(4) 6_656 . ?
Se1 Cs1 Cs2 93.45(3) 6_656 . ?
Se2 Cs1 Cs2 47.38(3) 1_554 . ?
Se3 Cs1 Cs1 98.64(4) 6_656 2_655 ?
Se1 Cs1 Cs1 96.82(3) 8_756 2_655 ?
Se2 Cs1 Cs1 104.93(4) 3_644 2_655 ?
Se4 Cs1 Cs1 168.40(5) 5_656 2_655 ?
Se3 Cs1 Cs1 98.45(4) 8_756 2_655 ?
Se1 Cs1 Cs1 96.47(3) 8_757 2_655 ?
Se1 Cs1 Cs1 50.98(3) 5_666 2_655 ?
As Cs1 Cs1 84.32(4) 6_656 2_655 ?
Se1 Cs1 Cs1 47.90(3) 6_656 2_655 ?
Se2 Cs1 Cs1 99.15(4) 1_554 2_655 ?
Cs2 Cs1 Cs1 141.19(4) . 2_655 ?
Se1 Cs2 Se2 142.22(5) 4_454 1_554 ?
Se1 Cs2 Se3 142.38(4) 4_454 6_656 ?
Se2 Cs2 Se3 62.13(4) 1_554 6_656 ?
Se1 Cs2 Se3 59.03(4) 4_454 4_454 ?
Se2 Cs2 Se3 112.41(4) 1_554 4_454 ?
Se3 Cs2 Se3 153.10(5) 6_656 4_454 ?
Se1 Cs2 Se4 61.17(3) 4_454 5_656 ?
Se2 Cs2 Se4 100.30(4) 1_554 5_656 ?
Se3 Cs2 Se4 91.07(4) 6_656 5_656 ?
Se3 Cs2 Se4 115.67(4) 4_454 5_656 ?
Se1 Cs2 Se2 68.28(4) 4_454 7_567 ?
Se2 Cs2 Se2 144.00(5) 1_554 7_567 ?
Se3 Cs2 Se2 106.87(4) 6_656 7_567 ?
Se3 Cs2 Se2 60.71(4) 4_454 7_567 ?
Se4 Cs2 Se2 114.61(4) 5_656 7_567 ?
Se1 Cs2 Se5 135.06(4) 4_454 8_657 ?
Se2 Cs2 Se5 81.48(4) 1_554 8_657 ?
Se3 Cs2 Se5 52.18(3) 6_656 8_657 ?
Se3 Cs2 Se5 101.78(4) 4_454 8_657 ?
Se4 Cs2 Se5 137.82(4) 5_656 8_657 ?
Se2 Cs2 Se5 67.06(3) 7_567 8_657 ?
Se1 Cs2 Se4 83.35(4) 4_454 1_554 ?
Se2 Cs2 Se4 59.99(3) 1_554 1_554 ?
Se3 Cs2 Se4 118.04(4) 6_656 1_554 ?
Se3 Cs2 Se4 72.63(4) 4_454 1_554 ?
Se4 Cs2 Se4 79.26(4) 5_656 1_554 ?
Se2 Cs2 Se4 132.93(4) 7_567 1_554 ?
Se5 Cs2 Se4 132.79(4) 8_657 1_554 ?
Se1 Cs2 Se5 110.77(4) 4_454 1_554 ?
Se2 Cs2 Se5 71.17(4) 1_554 1_554 ?
Se3 Cs2 Se5 104.63(4) 6_656 1_554 ?
Se3 Cs2 Se5 51.76(3) 4_454 1_554 ?
Se4 Cs2 Se5 154.80(4) 5_656 1_554 ?
Se2 Cs2 Se5 79.98(4) 7_567 1_554 ?
Se5 Cs2 Se5 65.84(4) 8_657 1_554 ?
Se4 Cs2 Se5 75.98(3) 1_554 1_554 ?
Se1 Cs2 Se4 86.74(4) 4_454 . ?
Se2 Cs2 Se4 121.61(4) 1_554 . ?
Se3 Cs2 Se4 59.96(3) 6_656 . ?
Se3 Cs2 Se4 122.32(4) 4_454 . ?
Se4 Cs2 Se4 74.18(4) 5_656 . ?
Se2 Cs2 Se4 63.98(3) 7_567 . ?
Se5 Cs2 Se4 69.59(3) 8_657 . ?
Se4 Cs2 Se4 153.24(5) 1_554 . ?
Se5 Cs2 Se4 130.75(4) 1_554 . ?
Se1 Cs2 Cd 98.75(4) 4_454 7_567 ?
Se2 Cs2 Cd 119.02(4) 1_554 7_567 ?
Se3 Cs2 Cd 67.05(3) 6_656 7_567 ?
Se3 Cs2 Cd 98.08(3) 4_454 7_567 ?
Se4 Cs2 Cd 112.30(4) 5_656 7_567 ?
Se2 Cs2 Cd 39.89(3) 7_567 7_567 ?
Se5 Cs2 Cd 40.04(3) 8_657 7_567 ?
Se4 Cs2 Cd 167.84(4) 1_554 7_567 ?
Se5 Cs2 Cd 92.14(3) 1_554 7_567 ?
Se4 Cs2 Cd 38.78(3) . 7_567 ?
Se1 Cs2 Cd 95.38(4) 4_454 7_566 ?
Se2 Cs2 Cd 61.99(3) 1_554 7_566 ?
Se3 Cs2 Cd 120.79(3) 6_656 7_566 ?
Se3 Cs2 Cd 51.12(3) 4_454 7_566 ?
Se4 Cs2 Cd 116.56(4) 5_656 7_566 ?
Se2 Cs2 Cd 106.48(3) 7_567 7_566 ?
Se5 Cs2 Cd 101.58(3) 8_657 7_566 ?
Se4 Cs2 Cd 37.95(3) 1_554 7_566 ?
Se5 Cs2 Cd 38.32(3) 1_554 7_566 ?
Se4 Cs2 Cd 168.68(4) . 7_566 ?
Cd Cs2 Cd 129.97(3) 7_567 7_566 ?
Se4 Cd Se5 123.62(6) 8_657 8_657 ?
Se4 Cd Se2 99.92(6) 8_657 . ?
Se5 Cd Se2 118.09(6) 8_657 . ?
Se4 Cd Se5 110.93(6) 8_657 2 ?
Se5 Cd Se5 100.31(6) 8_657 2 ?
Se2 Cd Se5 102.31(6) . 2 ?
Se4 Cd Cs2 67.84(4) 8_657 8_657 ?
Se5 Cd Cs2 164.90(5) 8_657 8_657 ?
Se2 Cd Cs2 64.84(4) . 8_657 ?
Se5 Cd Cs2 64.99(4) 2 8_657 ?
Se4 Cd Cs2 62.15(4) 8_657 8_656 ?
Se5 Cd Cs2 62.14(4) 8_657 8_656 ?
Se2 Cd Cs2 124.63(5) . 8_656 ?
Se5 Cd Cs2 132.97(5) 2 8_656 ?
Cs2 Cd Cs2 129.96(3) 8_657 8_656 ?
Se1 As Se3 112.02(8) 2_565 3_655 ?
Se1 As Se2 109.54(8) 2_565 8_657 ?
Se3 As Se2 108.31(8) 3_655 8_657 ?
Se1 As Se4 109.28(8) 2_565 8_657 ?
Se3 As Se4 110.94(8) 3_655 8_657 ?
Se2 As Se4 106.60(8) 8_657 8_657 ?
Se1 As Cs1 73.12(6) 2_565 6_566 ?
Se3 As Cs1 71.10(6) 3_655 6_566 ?
Se2 As Cs1 68.78(5) 8_657 6_566 ?
Se4 As Cs1 175.38(7) 8_657 6_566 ?
As Se1 Cs2 96.88(6) 2_565 3 ?
As Se1 Cs1 102.38(7) 2_565 7_576 ?
Cs2 Se1 Cs1 96.49(5) 3 7_576 ?
As Se1 Cs1 86.67(6) 2_565 7_577 ?
Cs2 Se1 Cs1 92.93(4) 3 7_577 ?
Cs1 Se1 Cs1 166.02(6) 7_576 7_577 ?
As Se1 Cs1 73.24(6) 2_565 5_666 ?
Cs2 Se1 Cs1 169.96(5) 3 5_666 ?
Cs1 Se1 Cs1 87.57(4) 7_576 5_666 ?
Cs1 Se1 Cs1 84.85(5) 7_577 5_666 ?
As Se1 Cs1 152.90(7) 2_565 6_566 ?
Cs2 Se1 Cs1 108.34(4) 3 6_566 ?
Cs1 Se1 Cs1 84.85(4) 7_576 6_566 ?
Cs1 Se1 Cs1 82.39(4) 7_577 6_566 ?
Cs1 Se1 Cs1 81.11(4) 5_666 6_566 ?
As Se2 Cd 93.68(6) 7_567 . ?
As Se2 Cs2 94.97(6) 7_567 1_556 ?
Cd Se2 Cs2 114.15(5) . 1_556 ?
As Se2 Cs2 163.99(7) 7_567 8_657 ?
Cd Se2 Cs2 75.27(4) . 8_657 ?
Cs2 Se2 Cs2 100.09(4) 1_556 8_657 ?
As Se2 Cs1 76.23(6) 7_567 4_565 ?
Cd Se2 Cs1 90.15(5) . 4_565 ?
Cs2 Se2 Cs1 154.86(5) 1_556 4_565 ?
Cs2 Se2 Cs1 92.01(4) 8_657 4_565 ?
As Se2 Cs1 86.42(6) 7_567 1_556 ?
Cd Se2 Cs1 171.62(6) . 1_556 ?
Cs2 Se2 Cs1 74.17(3) 1_556 1_556 ?
Cs2 Se2 Cs1 102.82(4) 8_657 1_556 ?
Cs1 Se2 Cs1 81.72(4) 4_565 1_556 ?
As Se3 Cs1 93.20(6) 4_464 6_566 ?
As Se3 Cs2 96.69(6) 4_464 6_566 ?
Cs1 Se3 Cs2 82.14(4) 6_566 6_566 ?
As Se3 Cs2 146.67(7) 4_464 3 ?
Cs1 Se3 Cs2 117.37(5) 6_566 3 ?
Cs2 Se3 Cs2 100.21(4) 6_566 3 ?
As Se3 Cs1 74.88(6) 4_464 7_576 ?
Cs1 Se3 Cs1 89.64(5) 6_566 7_576 ?
Cs2 Se3 Cs1 167.95(5) 6_566 7_576 ?
Cs2 Se3 Cs1 91.39(4) 3 7_576 ?
As Se4 Cd 98.06(6) 7_567 7_567 ?
As Se4 Cs2 92.27(5) 7_567 5_656 ?
Cd Se4 Cs2 169.63(6) 7_567 5_656 ?
As Se4 Cs1 171.08(7) 7_567 5_656 ?
Cd Se4 Cs1 90.62(5) 7_567 5_656 ?
Cs2 Se4 Cs1 79.02(3) 5_656 5_656 ?
As Se4 Cs2 91.69(6) 7_567 1_556 ?
Cd Se4 Cs2 79.90(4) 7_567 1_556 ?
Cs2 Se4 Cs2 100.74(4) 5_656 1_556 ?
Cs1 Se4 Cs2 91.81(4) 5_656 1_556 ?
As Se4 Cs2 90.54(6) 7_567 . ?
Cd Se4 Cs2 73.38(4) 7_567 . ?
Cs2 Se4 Cs2 105.82(4) 5_656 . ?
Cs1 Se4 Cs2 90.02(4) 5_656 . ?
Cs2 Se4 Cs2 153.24(5) 1_556 . ?
Se5 Se5 Cd 109.94(5) 2 7_567 ?
Se5 Se5 Cd 93.63(6) 2 2 ?
Cd Se5 Cd 84.62(4) 7_567 2 ?
Se5 Se5 Cs2 118.96(6) 2 7_567 ?
Cd Se5 Cs2 127.58(5) 7_567 7_567 ?
Cd Se5 Cs2 74.97(4) 2 7_567 ?
Se5 Se5 Cs2 112.25(7) 2 1_556 ?
Cd Se5 Cs2 79.54(4) 7_567 1_556 ?
Cd Se5 Cs2 153.00(5) 2 1_556 ?
Cs2 Se5 Cs2 97.67(3) 7_567 1_556 ?

_refine_diff_density_max         1.711
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.315



