# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Cs3CuAs4S8
_database_code_depnum_ccdc_archive 'CCDC 2117183'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2021-12-07 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            'As4 Cs3 Cu S8'
_chemical_formula_weight         1018.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, 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                   24.203(2)
_cell_length_b                   7.7320(3)
_cell_length_c                   21.9290(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.143(10)
_cell_angle_gamma                90
_cell_volume                     3683.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3905
_cell_measurement_theta_min      3.1156
_cell_measurement_theta_max      29.5689

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.673
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0800
_exptl_absorpt_coefficient_mu    15.040
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            7491
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3231
_reflns_number_gt                2797
_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)+(0.1075P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3231
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1649
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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
Cs4 Cs 0.2500 0.7500 0.5000 0.0339(3) Uani 1 2 d S . P . .
Cs3 Cs 0.30816(4) 0.63582(8) 0.27496(3) 0.0345(3) Uani 1 1 d . . . . .
Cs2 Cs 0.43026(4) 0.70587(10) 0.49475(4) 0.0431(3) Uani 1 1 d . . . . .
Cs1 Cs 0.5000 0.71996(15) 0.2500 0.0486(3) Uani 1 2 d S T P . .
Cu1 Cu 0.24219(7) 1.15577(16) 0.40855(7) 0.0303(4) Uani 1 1 d . . . . .
As4 As 0.16146(5) 0.29927(12) 0.47125(5) 0.0214(3) Uani 1 1 d . . . . .
As3 As 0.36049(5) 1.17375(12) 0.38155(5) 0.0229(3) Uani 1 1 d . . . . .
As2 As 0.15076(6) 0.47171(12) 0.32073(5) 0.0253(3) Uani 1 1 d . . . . .
As1 As 0.54762(6) 0.77467(14) 0.69733(6) 0.0301(3) Uani 1 1 d . . . . .
S8 S 0.30007(14) 0.9614(3) 0.38198(13) 0.0269(6) Uani 1 1 d . . . . .
S7 S 0.43586(15) 1.0231(3) 0.37064(14) 0.0325(7) Uani 1 1 d . . . . .
S6 S 0.11113(15) 0.5219(3) 0.39656(13) 0.0312(6) Uani 1 1 d . . . . .
S5 S 0.14894(13) 1.0805(3) 0.40373(13) 0.0276(6) Uani 1 1 d . . . . .
S4 S 0.25024(14) 0.4427(3) 0.38125(14) 0.0306(6) Uani 1 1 d . . . . .
S3 S 0.14680(15) 0.7445(3) 0.28307(13) 0.0331(7) Uani 1 1 d . . . . .
S2 S 0.45610(17) 0.4656(4) 0.35409(15) 0.0403(8) Uani 1 1 d . . . . .
S1 S 0.41506(15) 0.2311(4) 0.49559(13) 0.0340(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
Cs4 S5 3.524(3) 7_566 ?
Cs4 S5 3.524(3) . ?
Cs4 S4 3.527(3) 7_566 ?
Cs4 S4 3.527(3) . ?
Cs4 S6 3.582(3) . ?
Cs4 S6 3.582(3) 7_566 ?
Cs4 Cu1 3.6833(12) . ?
Cs4 Cu1 3.6833(12) 7_566 ?
Cs4 S8 3.688(3) . ?
Cs4 S8 3.688(3) 7_566 ?
Cs4 As4 3.9931(10) 7_566 ?
Cs4 As4 3.9931(10) . ?
Cs3 S2 3.477(4) . ?
Cs3 S8 3.506(2) . ?
Cs3 S4 3.537(3) . ?
Cs3 S8 3.547(3) 4_545 ?
Cs3 S3 3.631(3) 4_545 ?
Cs3 Cu1 3.6580(15) 4_545 ?
Cs3 As2 3.7384(12) 4 ?
Cs3 S4 3.885(3) 4 ?
Cs3 As3 4.0226(15) 4_545 ?
Cs3 S3 4.075(3) . ?
Cs3 S7 4.148(3) . ?
Cs3 As3 4.1500(11) 1_545 ?
Cs2 S2 3.504(3) 5_666 ?
Cs2 S8 3.617(3) . ?
Cs2 S6 3.636(3) 7_566 ?
Cs2 S1 3.688(3) 5_666 ?
Cs2 S1 3.690(3) . ?
Cs2 S7 3.711(3) . ?
Cs2 S2 3.880(3) . ?
Cs2 S7 3.896(3) 5_676 ?
Cs2 S1 4.079(3) 1_565 ?
Cs2 As1 4.1190(15) . ?
Cs2 S5 4.159(3) 7_566 ?
Cs2 As3 4.2903(12) . ?
Cs1 S2 3.513(3) 2_655 ?
Cs1 S2 3.513(3) . ?
Cs1 As2 3.8107(13) 3 ?
Cs1 As2 3.8107(13) 4 ?
Cs1 S5 3.849(3) 4_545 ?
Cs1 S5 3.849(3) 3_545 ?
Cs1 S6 3.924(3) 3 ?
Cs1 S6 3.924(3) 4 ?
Cs1 As1 4.2968(15) 5_666 ?
Cs1 As1 4.2968(15) 6_565 ?
Cs1 Cs3 4.9518(9) 2_655 ?
Cu1 S5 2.288(3) . ?
Cu1 S8 2.298(3) . ?
Cu1 S4 2.328(3) 1_565 ?
Cu1 As4 2.6627(18) 7_566 ?
Cu1 Cs3 3.6582(15) 4 ?
As4 S5 2.179(3) 1_545 ?
As4 S1 2.280(3) 7_556 ?
As4 S6 2.318(3) . ?
As4 Cu1 2.6628(18) 7_566 ?
As3 S8 2.201(3) . ?
As3 S7 2.264(3) . ?
As3 S1 2.299(3) 1_565 ?
As3 Cs3 4.0227(15) 4 ?
As3 Cs3 4.1500(11) 1_565 ?
As2 S4 2.189(3) . ?
As2 S3 2.252(3) . ?
As2 S6 2.289(3) . ?
As2 Cs3 3.7384(12) 4_545 ?
As2 Cs1 3.8107(13) 3_445 ?
As1 S2 2.154(3) 5_666 ?
As1 S3 2.311(3) 8_566 ?
As1 S7 2.313(3) 5_676 ?
As1 Cs1 4.2968(15) 5_666 ?
S8 Cs3 3.547(3) 4 ?
S7 As1 2.313(3) 5_676 ?
S7 Cs2 3.895(3) 5_676 ?
S6 Cs2 3.636(3) 7_566 ?
S6 Cs1 3.924(3) 3_445 ?
S5 As4 2.179(3) 1_565 ?
S5 Cs1 3.849(3) 3_455 ?
S5 Cs2 4.158(3) 7_566 ?
S4 Cu1 2.328(3) 1_545 ?
S4 Cs3 3.885(3) 4_545 ?
S3 As1 2.311(3) 8_465 ?
S3 Cs3 3.631(3) 4 ?
S2 As1 2.154(3) 5_666 ?
S2 Cs2 3.504(3) 5_666 ?
S1 As4 2.280(3) 7_556 ?
S1 As3 2.299(3) 1_545 ?
S1 Cs2 3.688(3) 5_666 ?
S1 Cs2 4.079(3) 1_545 ?

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
S5 Cs4 S5 180.0 7_566 . ?
S5 Cs4 S4 105.83(6) 7_566 7_566 ?
S5 Cs4 S4 74.17(6) . 7_566 ?
S5 Cs4 S4 74.17(6) 7_566 . ?
S5 Cs4 S4 105.83(6) . . ?
S4 Cs4 S4 180.0 7_566 . ?
S5 Cs4 S6 103.43(6) 7_566 . ?
S5 Cs4 S6 76.57(6) . . ?
S4 Cs4 S6 119.53(7) 7_566 . ?
S4 Cs4 S6 60.47(7) . . ?
S5 Cs4 S6 76.57(6) 7_566 7_566 ?
S5 Cs4 S6 103.43(6) . 7_566 ?
S4 Cs4 S6 60.47(7) 7_566 7_566 ?
S4 Cs4 S6 119.53(7) . 7_566 ?
S6 Cs4 S6 180.0 . 7_566 ?
S5 Cs4 Cu1 143.07(5) 7_566 . ?
S5 Cs4 Cu1 36.93(5) . . ?
S4 Cs4 Cu1 79.15(4) 7_566 . ?
S4 Cs4 Cu1 100.85(4) . . ?
S6 Cs4 Cu1 105.41(5) . . ?
S6 Cs4 Cu1 74.58(5) 7_566 . ?
S5 Cs4 Cu1 36.93(5) 7_566 7_566 ?
S5 Cs4 Cu1 143.07(5) . 7_566 ?
S4 Cs4 Cu1 100.85(4) 7_566 7_566 ?
S4 Cs4 Cu1 79.15(4) . 7_566 ?
S6 Cs4 Cu1 74.59(5) . 7_566 ?
S6 Cs4 Cu1 105.41(5) 7_566 7_566 ?
Cu1 Cs4 Cu1 180.0 . 7_566 ?
S5 Cs4 S8 112.70(6) 7_566 . ?
S5 Cs4 S8 67.30(6) . . ?
S4 Cs4 S8 109.11(5) 7_566 . ?
S4 Cs4 S8 70.89(5) . . ?
S6 Cs4 S8 106.29(6) . . ?
S6 Cs4 S8 73.71(6) 7_566 . ?
Cu1 Cs4 S8 36.32(4) . . ?
Cu1 Cs4 S8 143.68(4) 7_566 . ?
S5 Cs4 S8 67.30(6) 7_566 7_566 ?
S5 Cs4 S8 112.70(6) . 7_566 ?
S4 Cs4 S8 70.89(5) 7_566 7_566 ?
S4 Cs4 S8 109.11(5) . 7_566 ?
S6 Cs4 S8 73.71(6) . 7_566 ?
S6 Cs4 S8 106.29(6) 7_566 7_566 ?
Cu1 Cs4 S8 143.68(4) . 7_566 ?
Cu1 Cs4 S8 36.32(4) 7_566 7_566 ?
S8 Cs4 S8 180.0 . 7_566 ?
S5 Cs4 As4 110.84(5) 7_566 7_566 ?
S5 Cs4 As4 69.16(5) . 7_566 ?
S4 Cs4 As4 58.05(5) 7_566 7_566 ?
S4 Cs4 As4 121.95(5) . 7_566 ?
S6 Cs4 As4 144.90(4) . 7_566 ?
S6 Cs4 As4 35.10(4) 7_566 7_566 ?
Cu1 Cs4 As4 40.34(3) . 7_566 ?
Cu1 Cs4 As4 139.66(3) 7_566 7_566 ?
S8 Cs4 As4 53.45(4) . 7_566 ?
S8 Cs4 As4 126.55(4) 7_566 7_566 ?
S5 Cs4 As4 69.16(5) 7_566 . ?
S5 Cs4 As4 110.84(5) . . ?
S4 Cs4 As4 121.95(5) 7_566 . ?
S4 Cs4 As4 58.05(5) . . ?
S6 Cs4 As4 35.10(4) . . ?
S6 Cs4 As4 144.90(4) 7_566 . ?
Cu1 Cs4 As4 139.66(3) . . ?
Cu1 Cs4 As4 40.34(3) 7_566 . ?
S8 Cs4 As4 126.55(4) . . ?
S8 Cs4 As4 53.45(4) 7_566 . ?
As4 Cs4 As4 180.0 7_566 . ?
S2 Cs3 S8 106.67(7) . . ?
S2 Cs3 S4 97.55(7) . . ?
S8 Cs3 S4 72.95(6) . . ?
S2 Cs3 S8 119.89(7) . 4_545 ?
S8 Cs3 S8 133.42(5) . 4_545 ?
S4 Cs3 S8 98.12(7) . 4_545 ?
S2 Cs3 S3 57.13(7) . 4_545 ?
S8 Cs3 S3 161.27(7) . 4_545 ?
S4 Cs3 S3 98.43(6) . 4_545 ?
S8 Cs3 S3 63.29(6) 4_545 4_545 ?
S2 Cs3 Cu1 109.61(6) . 4_545 ?
S8 Cs3 Cu1 128.05(5) . 4_545 ?
S4 Cs3 Cu1 134.92(6) . 4_545 ?
S8 Cs3 Cu1 37.15(5) 4_545 4_545 ?
S3 Cs3 Cu1 69.85(5) 4_545 4_545 ?
S2 Cs3 As2 94.19(6) . 4 ?
S8 Cs3 As2 89.08(5) . 4 ?
S4 Cs3 As2 160.73(5) . 4 ?
S8 Cs3 As2 89.13(4) 4_545 4 ?
S3 Cs3 As2 100.77(5) 4_545 4 ?
Cu1 Cs3 As2 52.79(3) 4_545 4 ?
S2 Cs3 S4 124.46(7) . 4 ?
S8 Cs3 S4 92.62(6) . 4 ?
S4 Cs3 S4 137.99(4) . 4 ?
S8 Cs3 S4 63.28(6) 4_545 4 ?
S3 Cs3 S4 104.39(6) 4_545 4 ?
Cu1 Cs3 S4 35.80(4) 4_545 4 ?
As2 Cs3 S4 33.31(5) 4 4 ?
S2 Cs3 As3 152.64(5) . 4_545 ?
S8 Cs3 As3 100.59(5) . 4_545 ?
S4 Cs3 As3 92.59(5) . 4_545 ?
S8 Cs3 As3 33.06(4) 4_545 4_545 ?
S3 Cs3 As3 96.33(5) 4_545 4_545 ?
Cu1 Cs3 As3 48.50(3) 4_545 4_545 ?
As2 Cs3 As3 83.76(3) 4 4_545 ?
S4 Cs3 As3 50.58(5) 4 4_545 ?
S2 Cs3 S3 148.47(6) . . ?
S8 Cs3 S3 59.02(6) . . ?
S4 Cs3 S3 52.59(6) . . ?
S8 Cs3 S3 78.96(6) 4_545 . ?
S3 Cs3 S3 128.96(7) 4_545 . ?
Cu1 Cs3 S3 100.27(5) 4_545 . ?
As2 Cs3 S3 112.23(4) 4 . ?
S4 Cs3 S3 85.94(6) 4 . ?
As3 Cs3 S3 52.44(4) 4_545 . ?
S2 Cs3 S7 69.33(6) . . ?
S8 Cs3 S7 52.55(6) . . ?
S4 Cs3 S7 113.26(6) . . ?
S8 Cs3 S7 146.34(5) 4_545 . ?
S3 Cs3 S7 120.46(7) 4_545 . ?
Cu1 Cs3 S7 109.80(5) 4_545 . ?
As2 Cs3 S7 57.26(4) 4 . ?
S4 Cs3 S7 84.58(6) 4 . ?
As3 Cs3 S7 128.95(4) 4_545 . ?
S3 Cs3 S7 110.11(6) . . ?
S2 Cs3 As3 53.23(5) . 1_545 ?
S8 Cs3 As3 109.54(5) . 1_545 ?
S4 Cs3 As3 51.43(5) . 1_545 ?
S8 Cs3 As3 97.52(4) 4_545 1_545 ?
S3 Cs3 As3 54.26(5) 4_545 1_545 ?
Cu1 Cs3 As3 121.80(3) 4_545 1_545 ?
As2 Cs3 As3 145.45(3) 4 1_545 ?
S4 Cs3 As3 157.59(4) 4 1_545 ?
As3 Cs3 As3 119.10(3) 4_545 1_545 ?
S3 Cs3 As3 102.33(4) . 1_545 ?
S7 Cs3 As3 111.24(4) . 1_545 ?
S2 Cs2 S8 159.69(7) 5_666 . ?
S2 Cs2 S6 85.82(7) 5_666 7_566 ?
S8 Cs2 S6 73.94(6) . 7_566 ?
S2 Cs2 S1 69.01(7) 5_666 5_666 ?
S8 Cs2 S1 121.58(7) . 5_666 ?
S6 Cs2 S1 116.86(7) 7_566 5_666 ?
S2 Cs2 S1 69.96(6) 5_666 . ?
S8 Cs2 S1 119.22(7) . . ?
S6 Cs2 S1 121.05(6) 7_566 . ?
S1 Cs2 S1 103.41(6) 5_666 . ?
S2 Cs2 S7 132.60(8) 5_666 . ?
S8 Cs2 S7 55.92(7) . . ?
S6 Cs2 S7 101.99(6) 7_566 . ?
S1 Cs2 S7 65.83(7) 5_666 . ?
S1 Cs2 S7 134.21(6) . . ?
S2 Cs2 S2 103.69(6) 5_666 . ?
S8 Cs2 S2 96.60(6) . . ?
S6 Cs2 S2 170.32(7) 7_566 . ?
S1 Cs2 S2 66.03(7) 5_666 . ?
S1 Cs2 S2 65.11(6) . . ?
S7 Cs2 S2 70.29(6) . . ?
S2 Cs2 S7 56.11(6) 5_666 5_676 ?
S8 Cs2 S7 114.05(6) . 5_676 ?
S6 Cs2 S7 64.49(7) 7_566 5_676 ?
S1 Cs2 S7 53.20(6) 5_666 5_676 ?
S1 Cs2 S7 125.64(6) . 5_676 ?
S7 Cs2 S7 85.02(7) . 5_676 ?
S2 Cs2 S7 119.23(7) . 5_676 ?
S2 Cs2 S1 114.03(6) 5_666 1_565 ?
S8 Cs2 S1 53.56(6) . 1_565 ?
S6 Cs2 S1 50.89(5) 7_566 1_565 ?
S1 Cs2 S1 87.68(7) 5_666 1_565 ?
S1 Cs2 S1 168.85(9) . 1_565 ?
S7 Cs2 S1 51.50(5) . 1_565 ?
S2 Cs2 S1 121.78(6) . 1_565 ?
S7 Cs2 S1 60.50(6) 5_676 1_565 ?
S2 Cs2 As1 31.54(5) 5_666 . ?
S8 Cs2 As1 130.23(5) . . ?
S6 Cs2 As1 58.43(5) 7_566 . ?
S1 Cs2 As1 73.79(5) 5_666 . ?
S1 Cs2 As1 98.39(5) . . ?
S7 Cs2 As1 118.36(5) . . ?
S2 Cs2 As1 130.02(6) . . ?
S7 Cs2 As1 33.40(4) 5_676 . ?
S1 Cs2 As1 83.53(4) 1_565 . ?
S2 Cs2 S5 69.32(7) 5_666 7_566 ?
S8 Cs2 S5 100.88(6) . 7_566 ?
S6 Cs2 S5 68.42(5) 7_566 7_566 ?
S1 Cs2 S5 137.33(6) 5_666 7_566 ?
S1 Cs2 S5 52.93(6) . 7_566 ?
S7 Cs2 S5 156.79(7) . 7_566 ?
S2 Cs2 S5 116.38(6) . 7_566 ?
S7 Cs2 S5 107.85(5) 5_676 7_566 ?
S1 Cs2 S5 117.65(5) 1_565 7_566 ?
As1 Cs2 S5 75.69(4) . 7_566 ?
S2 Cs2 As3 144.22(5) 5_666 . ?
S8 Cs2 As3 30.85(4) . . ?
S6 Cs2 As3 74.89(4) 7_566 . ?
S1 Cs2 As3 93.02(5) 5_666 . ?
S1 Cs2 As3 145.79(5) . . ?
S7 Cs2 As3 31.83(5) . . ?
S2 Cs2 As3 95.96(5) . . ?
S7 Cs2 As3 88.22(5) 5_676 . ?
S1 Cs2 As3 31.76(4) 1_565 . ?
As1 Cs2 As3 115.07(3) . . ?
S5 Cs2 As3 127.01(4) 7_566 . ?
S2 Cs1 S2 111.92(10) 2_655 . ?
S2 Cs1 As2 92.35(6) 2_655 3 ?
S2 Cs1 As2 122.07(5) . 3 ?
S2 Cs1 As2 122.07(5) 2_655 4 ?
S2 Cs1 As2 92.34(6) . 4 ?
As2 Cs1 As2 118.56(4) 3 4 ?
S2 Cs1 S5 73.07(7) 2_655 4_545 ?
S2 Cs1 S5 88.72(6) . 4_545 ?
As2 Cs1 S5 149.20(4) 3 4_545 ?
As2 Cs1 S5 55.06(4) 4 4_545 ?
S2 Cs1 S5 88.72(6) 2_655 3_545 ?
S2 Cs1 S5 73.07(7) . 3_545 ?
As2 Cs1 S5 55.06(4) 3 3_545 ?
As2 Cs1 S5 149.20(4) 4 3_545 ?
S5 Cs1 S5 147.46(8) 4_545 3_545 ?
S2 Cs1 S6 124.80(7) 2_655 3 ?
S2 Cs1 S6 95.47(6) . 3 ?
As2 Cs1 S6 34.39(4) 3 3 ?
As2 Cs1 S6 102.55(5) 4 3 ?
S5 Cs1 S6 157.46(6) 4_545 3 ?
S5 Cs1 S6 53.83(5) 3_545 3 ?
S2 Cs1 S6 95.47(6) 2_655 4 ?
S2 Cs1 S6 124.80(7) . 4 ?
As2 Cs1 S6 102.55(5) 3 4 ?
As2 Cs1 S6 34.39(4) 4 4 ?
S5 Cs1 S6 53.83(5) 4_545 4 ?
S5 Cs1 S6 157.46(6) 3_545 4 ?
S6 Cs1 S6 106.98(8) 3 4 ?
S2 Cs1 As1 82.54(6) 2_655 5_666 ?
S2 Cs1 As1 29.93(5) . 5_666 ?
As2 Cs1 As1 131.87(3) 3 5_666 ?
As2 Cs1 As1 104.00(3) 4 5_666 ?
S5 Cs1 As1 74.19(4) 4_545 5_666 ?
S5 Cs1 As1 76.93(5) 3_545 5_666 ?
S6 Cs1 As1 118.53(4) 3 5_666 ?
S6 Cs1 As1 125.56(5) 4 5_666 ?
S2 Cs1 As1 29.93(5) 2_655 6_565 ?
S2 Cs1 As1 82.54(6) . 6_565 ?
As2 Cs1 As1 104.00(2) 3 6_565 ?
As2 Cs1 As1 131.87(3) 4 6_565 ?
S5 Cs1 As1 76.93(5) 4_545 6_565 ?
S5 Cs1 As1 74.19(4) 3_545 6_565 ?
S6 Cs1 As1 125.56(5) 3 6_565 ?
S6 Cs1 As1 118.53(4) 4 6_565 ?
As1 Cs1 As1 54.23(3) 5_666 6_565 ?
S2 Cs1 Cs3 124.40(6) 2_655 . ?
S2 Cs1 Cs3 44.60(6) . . ?
As2 Cs1 Cs3 142.98(2) 3 . ?
As2 Cs1 Cs3 48.380(18) 4 . ?
S5 Cs1 Cs3 59.87(4) 4_545 . ?
S5 Cs1 Cs3 115.36(4) 3_545 . ?
S6 Cs1 Cs3 108.99(4) 3 . ?
S6 Cs1 Cs3 80.27(4) 4 . ?
As1 Cs1 Cs3 58.513(19) 5_666 . ?
As1 Cs1 Cs3 106.76(3) 6_565 . ?
S2 Cs1 Cs3 44.60(6) 2_655 2_655 ?
S2 Cs1 Cs3 124.40(6) . 2_655 ?
As2 Cs1 Cs3 48.381(18) 3 2_655 ?
As2 Cs1 Cs3 142.98(2) 4 2_655 ?
S5 Cs1 Cs3 115.36(4) 4_545 2_655 ?
S5 Cs1 Cs3 59.87(4) 3_545 2_655 ?
S6 Cs1 Cs3 80.27(4) 3 2_655 ?
S6 Cs1 Cs3 108.99(4) 4 2_655 ?
As1 Cs1 Cs3 106.76(3) 5_666 2_655 ?
As1 Cs1 Cs3 58.513(19) 6_565 2_655 ?
Cs3 Cs1 Cs3 164.90(3) . 2_655 ?
S5 Cu1 S8 121.42(11) . . ?
S5 Cu1 S4 115.03(11) . 1_565 ?
S8 Cu1 S4 115.37(11) . 1_565 ?
S5 Cu1 As4 119.66(8) . 7_566 ?
S8 Cu1 As4 88.31(9) . 7_566 ?
S4 Cu1 As4 89.66(9) 1_565 7_566 ?
S5 Cu1 Cs3 95.44(8) . 4 ?
S8 Cu1 Cs3 68.79(7) . 4 ?
S4 Cu1 Cs3 77.43(7) 1_565 4 ?
As4 Cu1 Cs3 144.72(6) 7_566 4 ?
S5 Cu1 Cs4 67.75(7) . . ?
S8 Cu1 Cs4 71.96(7) . . ?
S4 Cu1 Cs4 164.07(8) 1_565 . ?
As4 Cu1 Cs4 76.10(4) 7_566 . ?
Cs3 Cu1 Cs4 118.38(4) 4 . ?
S5 As4 S1 104.32(11) 1_545 7_556 ?
S5 As4 S6 102.93(10) 1_545 . ?
S1 As4 S6 93.11(11) 7_556 . ?
S5 As4 Cu1 124.94(9) 1_545 7_566 ?
S1 As4 Cu1 100.25(8) 7_556 7_566 ?
S6 As4 Cu1 124.12(9) . 7_566 ?
S5 As4 Cs4 133.54(8) 1_545 . ?
S1 As4 Cs4 119.63(8) 7_556 . ?
S6 As4 Cs4 62.72(8) . . ?
Cu1 As4 Cs4 63.56(3) 7_566 . ?
S8 As3 S7 100.64(11) . . ?
S8 As3 S1 101.75(10) . 1_565 ?
S7 As3 S1 96.36(11) . 1_565 ?
S8 As3 Cs3 61.51(8) . 4 ?
S7 As3 Cs3 115.74(8) . 4 ?
S1 As3 Cs3 145.37(9) 1_565 4 ?
S8 As3 Cs3 127.30(8) . 1_565 ?
S7 As3 Cs3 116.32(7) . 1_565 ?
S1 As3 Cs3 109.45(8) 1_565 1_565 ?
Cs3 As3 Cs3 68.85(2) 4 1_565 ?
S8 As3 Cs2 57.42(8) . . ?
S7 As3 Cs2 59.83(7) . . ?
S1 As3 Cs2 69.04(8) 1_565 . ?
Cs3 As3 Cs2 115.14(3) 4 . ?
Cs3 As3 Cs2 175.15(3) 1_565 . ?
S4 As2 S3 100.14(11) . . ?
S4 As2 S6 106.13(11) . . ?
S3 As2 S6 98.27(11) . . ?
S4 As2 Cs3 77.03(8) . 4_545 ?
S3 As2 Cs3 115.08(8) . 4_545 ?
S6 As2 Cs3 145.65(7) . 4_545 ?
S4 As2 Cs1 142.60(8) . 3_445 ?
S3 As2 Cs1 116.80(9) . 3_445 ?
S6 As2 Cs1 75.51(8) . 3_445 ?
Cs3 As2 Cs1 81.98(3) 4_545 3_445 ?
S4 As2 Cs4 57.37(7) . . ?
S3 As2 Cs4 77.12(7) . . ?
S6 As2 Cs4 58.77(8) . . ?
Cs3 As2 Cs4 134.40(3) 4_545 . ?
Cs1 As2 Cs4 134.02(3) 3_445 . ?
S2 As1 S3 99.17(12) 5_666 8_566 ?
S2 As1 S7 102.99(11) 5_666 5_676 ?
S3 As1 S7 98.92(12) 8_566 5_676 ?
S2 As1 Cs2 58.29(9) 5_666 . ?
S3 As1 Cs2 147.63(8) 8_566 . ?
S7 As1 Cs2 67.99(8) 5_676 . ?
S2 As1 Cs1 54.47(9) 5_666 5_666 ?
S3 As1 Cs1 91.70(7) 8_566 5_666 ?
S7 As1 Cs1 156.60(8) 5_676 5_666 ?
Cs2 As1 Cs1 92.05(3) . 5_666 ?
As3 S8 Cu1 89.65(9) . . ?
As3 S8 Cs3 107.43(10) . . ?
Cu1 S8 Cs3 149.27(12) . . ?
As3 S8 Cs3 85.43(8) . 4 ?
Cu1 S8 Cs3 74.06(8) . 4 ?
Cs3 S8 Cs3 81.88(6) . 4 ?
As3 S8 Cs2 91.72(10) . . ?
Cu1 S8 Cs2 128.95(10) . . ?
Cs3 S8 Cs2 77.09(5) . . ?
Cs3 S8 Cs2 156.86(8) 4 . ?
As3 S8 Cs4 139.28(10) . . ?
Cu1 S8 Cs4 71.72(7) . . ?
Cs3 S8 Cs4 106.49(6) . . ?
Cs3 S8 Cs4 121.26(8) 4 . ?
Cs2 S8 Cs4 74.61(5) . . ?
As3 S7 As1 95.54(10) . 5_676 ?
As3 S7 Cs2 88.34(8) . . ?
As1 S7 Cs2 172.74(13) 5_676 . ?
As3 S7 Cs2 94.77(9) . 5_676 ?
As1 S7 Cs2 78.61(9) 5_676 5_676 ?
Cs2 S7 Cs2 94.98(7) . 5_676 ?
As3 S7 Cs3 88.24(9) . . ?
As1 S7 Cs3 117.64(10) 5_676 . ?
Cs2 S7 Cs3 68.52(5) . . ?
Cs2 S7 Cs3 163.17(7) 5_676 . ?
As2 S6 As4 97.44(11) . . ?
As2 S6 Cs4 88.10(10) . . ?
As4 S6 Cs4 82.17(9) . . ?
As2 S6 Cs2 154.02(11) . 7_566 ?
As4 S6 Cs2 100.22(8) . 7_566 ?
Cs4 S6 Cs2 75.67(6) . 7_566 ?
As2 S6 Cs1 70.10(7) . 3_445 ?
As4 S6 Cs1 95.40(9) . 3_445 ?
Cs4 S6 Cs1 157.64(8) . 3_445 ?
Cs2 S6 Cs1 126.44(9) 7_566 3_445 ?
As4 S5 Cu1 86.11(10) 1_565 . ?
As4 S5 Cs4 107.69(10) 1_565 . ?
Cu1 S5 Cs4 75.32(8) . . ?
As4 S5 Cs1 100.01(9) 1_565 3_455 ?
Cu1 S5 Cs1 119.56(10) . 3_455 ?
Cs4 S5 Cs1 149.64(8) . 3_455 ?
As4 S5 Cs2 90.48(8) 1_565 7_566 ?
Cu1 S5 Cs2 142.07(10) . 7_566 ?
Cs4 S5 Cs2 69.83(5) . 7_566 ?
Cs1 S5 Cs2 98.24(6) 3_455 7_566 ?
As2 S4 Cu1 93.40(12) . 1_545 ?
As2 S4 Cs4 91.11(9) . . ?
Cu1 S4 Cs4 115.12(9) 1_545 . ?
As2 S4 Cs3 101.93(9) . . ?
Cu1 S4 Cs3 132.39(10) 1_545 . ?
Cs4 S4 Cs3 109.40(7) . . ?
As2 S4 Cs3 69.66(8) . 4_545 ?
Cu1 S4 Cs3 66.77(7) 1_545 4_545 ?
Cs4 S4 Cs3 160.74(9) . 4_545 ?
Cs3 S4 Cs3 76.86(5) . 4_545 ?
As2 S3 As1 95.70(11) . 8_465 ?
As2 S3 Cs3 159.75(14) . 4 ?
As1 S3 Cs3 97.64(8) 8_465 4 ?
As2 S3 Cs3 86.33(9) . . ?
As1 S3 Cs3 128.54(10) 8_465 . ?
Cs3 S3 Cs3 73.44(6) 4 . ?
As1 S2 Cs3 105.60(12) 5_666 . ?
As1 S2 Cs2 90.18(10) 5_666 5_666 ?
Cs3 S2 Cs2 145.28(10) . 5_666 ?
As1 S2 Cs1 95.60(11) 5_666 . ?
Cs3 S2 Cs1 90.21(7) . . ?
Cs2 S2 Cs1 119.36(10) 5_666 . ?
As1 S2 Cs2 147.63(13) 5_666 . ?
Cs3 S2 Cs2 73.99(7) . . ?
Cs2 S2 Cs2 76.31(6) 5_666 . ?
Cs1 S2 Cs2 116.70(7) . . ?
As4 S1 As3 99.72(12) 7_556 1_545 ?
As4 S1 Cs2 160.36(11) 7_556 5_666 ?
As3 S1 Cs2 99.79(9) 1_545 5_666 ?
As4 S1 Cs2 101.59(10) 7_556 . ?
As3 S1 Cs2 101.38(9) 1_545 . ?
Cs2 S1 Cs2 76.59(6) 5_666 . ?
As4 S1 Cs2 89.21(9) 7_556 1_545 ?
As3 S1 Cs2 79.20(8) 1_545 1_545 ?
Cs2 S1 Cs2 92.32(7) 5_666 1_545 ?
Cs2 S1 Cs2 168.85(9) . 1_545 ?

_refine_diff_density_max         2.584
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.388


####################################################################### 
# 
# 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_Cs3CuAs4Se8
_database_code_depnum_ccdc_archive 'CCDC 2117184'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2021-12-07 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            'As4 Cs3 Cu Se8'
_chemical_formula_weight         1393.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, 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                   24.856(5)
_cell_length_b                   8.0456(16)
_cell_length_c                   22.602(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.93(3)
_cell_angle_gamma                90
_cell_volume                     4029.9(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5705
_cell_measurement_theta_min      3.0136
_cell_measurement_theta_max      29.5798

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.594
_exptl_crystal_F_000             4784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.0700
_exptl_absorpt_coefficient_mu    27.371
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            11310
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_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             3555
_reflns_number_gt                2969
_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)+(0.0579P)²] 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       0.000136(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3555
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Cs4 Cs 0.2500 0.7500 0.5000 0.0339(3) Uani 1 2 d S . P . .
Cs3 Cs 0.30714(4) 0.64860(8) 0.27055(4) 0.0376(2) Uani 1 1 d . . . . .
Cs2 Cs 0.42783(4) 0.70206(10) 0.49413(4) 0.0483(2) Uani 1 1 d . . . . .
Cs1 Cs 0.5000 0.73493(13) 0.2500 0.0476(3) Uani 1 2 d S T P . .
Cu1 Cu 0.24624(6) 1.15960(14) 0.41210(7) 0.0306(3) Uani 1 1 d . . . . .
As4 As 0.16145(5) 0.29944(11) 0.47135(5) 0.0223(3) Uani 1 1 d . . . . .
As3 As 0.36314(5) 1.17598(11) 0.38058(5) 0.0244(3) Uani 1 1 d . . . . .
As2 As 0.15375(5) 0.47558(11) 0.32109(5) 0.0257(3) Uani 1 1 d . . . . .
As1 As 0.54584(5) 0.76003(13) 0.69889(6) 0.0319(3) Uani 1 1 d . . . . .
Se8 Se 0.30101(5) 0.95671(11) 0.38190(5) 0.0272(3) Uani 1 1 d . . . . .
Se7 Se 0.44308(5) 1.02556(12) 0.37172(6) 0.0346(3) Uani 1 1 d . . . . .
Se6 Se 0.10916(5) 0.52670(11) 0.39498(6) 0.0293(3) Uani 1 1 d . . . . .
Se5 Se 0.14898(5) 1.07894(12) 0.39928(5) 0.0272(3) Uani 1 1 d . . . . .
Se4 Se 0.25798(5) 0.44772(11) 0.38605(6) 0.0294(3) Uani 1 1 d . . . . .
Se3 Se 0.15032(5) 0.75460(12) 0.28376(6) 0.0335(3) Uani 1 1 d . . . . .
Se2 Se 0.45767(6) 0.48313(13) 0.35659(6) 0.0407(3) Uani 1 1 d . . . . .
Se1 Se 0.41906(5) 0.23866(15) 0.49804(6) 0.0379(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
Cs4 Se4 3.6124(11) . ?
Cs4 Se4 3.6124(11) 7_566 ?
Cs4 Se5 3.6488(13) . ?
Cs4 Se5 3.6489(14) 7_566 ?
Cs4 Se6 3.6866(17) 7_566 ?
Cs4 Se6 3.6866(17) . ?
Cs4 Se8 3.8162(11) 7_566 ?
Cs4 Se8 3.8163(11) . ?
Cs4 Cu1 3.8273(13) 7_566 ?
Cs4 Cu1 3.8273(13) . ?
Cs4 As4 4.1368(11) 7_566 ?
Cs4 As4 4.1368(12) . ?
Cs3 Se8 3.5847(12) . ?
Cs3 Se2 3.6005(19) . ?
Cs3 Se8 3.6185(19) 4_545 ?
Cs3 Se4 3.7162(13) . ?
Cs3 Se3 3.7215(12) 4_545 ?
Cs3 Cu1 3.7214(18) 4_545 ?
Cs3 As2 3.7390(12) 4 ?
Cs3 Se4 3.9687(16) 4 ?
Cs3 As3 4.066(2) 4_545 ?
Cs3 Se3 4.1309(15) . ?
Cs3 Cs2 4.582(2) . ?
Cs3 Cs3 4.7669(11) 4 ?
Cs2 Se2 3.606(2) 5_666 ?
Cs2 Se8 3.6504(17) . ?
Cs2 Se1 3.7381(16) . ?
Cs2 Se6 3.7384(12) 7_566 ?
Cs2 Se1 3.7595(15) 5_666 ?
Cs2 Se2 3.9250(15) . ?
Cs2 Se7 3.935(2) 5_676 ?
Cs2 Se7 3.9400(14) . ?
Cs2 As1 4.236(2) . ?
Cs2 Se4 4.3170(19) . ?
Cs1 Se2 3.6485(13) 2_655 ?
Cs1 Se2 3.6485(13) . ?
Cs1 Se5 3.918(2) 4_545 ?
Cs1 Se5 3.918(2) 3_545 ?
Cs1 As2 3.9208(15) 3 ?
Cs1 As2 3.9208(15) 4 ?
Cs1 Se6 3.9443(18) 3 ?
Cs1 Se6 3.9443(17) 4 ?
Cs1 Se7 4.3085(13) . ?
Cs1 Se7 4.3086(13) 2_655 ?
Cs1 Cs3 5.0692(12) 2_655 ?
Cu1 Se5 2.3908(16) . ?
Cu1 Se8 2.4136(14) . ?
Cu1 Se4 2.4415(15) 1_565 ?
Cu1 As4 2.615(2) 7_566 ?
Cu1 Cs3 3.7215(18) 4 ?
As4 Se5 2.3322(14) 1_545 ?
As4 Se1 2.4148(13) 7_556 ?
As4 Se6 2.4454(15) . ?
As4 Cu1 2.615(2) 7_566 ?
As3 Se8 2.3537(13) . ?
As3 Se7 2.4110(13) . ?
As3 Se1 2.4273(18) 1_565 ?
As3 Cs3 4.066(2) 4 ?
As2 Se4 2.3394(18) . ?
As2 Se3 2.3861(14) . ?
As2 Se6 2.4215(13) . ?
As2 Cs3 3.7391(12) 4_545 ?
As2 Cs1 3.9209(15) 3_445 ?
As1 Se2 2.3039(15) 5_666 ?
As1 Se3 2.434(2) 8_566 ?
As1 Se7 2.4487(15) 5_676 ?
Se8 Cs3 3.6185(19) 4 ?
Se7 As1 2.4487(15) 5_676 ?
Se7 Cs2 3.935(2) 5_676 ?
Se6 Cs2 3.7383(12) 7_566 ?
Se6 Cs1 3.9442(18) 3_445 ?
Se5 As4 2.3322(14) 1_565 ?
Se5 Cs1 3.919(2) 3_455 ?
Se4 Cu1 2.4415(15) 1_545 ?
Se4 Cs3 3.9688(16) 4_545 ?
Se3 As1 2.434(2) 8_465 ?
Se3 Cs3 3.7216(12) 4 ?
Se2 As1 2.3040(15) 5_666 ?
Se2 Cs2 3.606(2) 5_666 ?
Se1 As4 2.4149(13) 7_556 ?
Se1 As3 2.4274(18) 1_545 ?
Se1 Cs2 3.7596(15) 5_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
Se4 Cs4 Se4 180.00(4) . 7_566 ?
Se4 Cs4 Se5 106.74(3) . . ?
Se4 Cs4 Se5 73.26(3) 7_566 . ?
Se4 Cs4 Se5 73.26(3) . 7_566 ?
Se4 Cs4 Se5 106.74(3) 7_566 7_566 ?
Se5 Cs4 Se5 180.00(3) . 7_566 ?
Se4 Cs4 Se6 116.38(3) . 7_566 ?
Se4 Cs4 Se6 63.62(3) 7_566 7_566 ?
Se5 Cs4 Se6 103.46(3) . 7_566 ?
Se5 Cs4 Se6 76.54(3) 7_566 7_566 ?
Se4 Cs4 Se6 63.62(3) . . ?
Se4 Cs4 Se6 116.38(3) 7_566 . ?
Se5 Cs4 Se6 76.54(3) . . ?
Se5 Cs4 Se6 103.46(3) 7_566 . ?
Se6 Cs4 Se6 180.0 7_566 . ?
Se4 Cs4 Se8 110.37(2) . 7_566 ?
Se4 Cs4 Se8 69.62(2) 7_566 7_566 ?
Se5 Cs4 Se8 113.56(2) . 7_566 ?
Se5 Cs4 Se8 66.44(2) 7_566 7_566 ?
Se6 Cs4 Se8 106.35(3) 7_566 7_566 ?
Se6 Cs4 Se8 73.65(3) . 7_566 ?
Se4 Cs4 Se8 69.62(2) . . ?
Se4 Cs4 Se8 110.38(2) 7_566 . ?
Se5 Cs4 Se8 66.44(2) . . ?
Se5 Cs4 Se8 113.56(2) 7_566 . ?
Se6 Cs4 Se8 73.65(3) 7_566 . ?
Se6 Cs4 Se8 106.35(3) . . ?
Se8 Cs4 Se8 179.999(19) 7_566 . ?
Se4 Cs4 Cu1 78.12(3) . 7_566 ?
Se4 Cs4 Cu1 101.88(3) 7_566 7_566 ?
Se5 Cs4 Cu1 142.80(3) . 7_566 ?
Se5 Cs4 Cu1 37.20(3) 7_566 7_566 ?
Se6 Cs4 Cu1 107.01(3) 7_566 7_566 ?
Se6 Cs4 Cu1 72.99(3) . 7_566 ?
Se8 Cs4 Cu1 36.81(2) 7_566 7_566 ?
Se8 Cs4 Cu1 143.19(2) . 7_566 ?
Se4 Cs4 Cu1 101.88(3) . . ?
Se4 Cs4 Cu1 78.12(3) 7_566 . ?
Se5 Cs4 Cu1 37.20(3) . . ?
Se5 Cs4 Cu1 142.80(3) 7_566 . ?
Se6 Cs4 Cu1 72.99(3) 7_566 . ?
Se6 Cs4 Cu1 107.01(3) . . ?
Se8 Cs4 Cu1 143.19(2) 7_566 . ?
Se8 Cs4 Cu1 36.81(2) . . ?
Cu1 Cs4 Cu1 180.0 7_566 . ?
Se4 Cs4 As4 120.29(2) . 7_566 ?
Se4 Cs4 As4 59.71(2) 7_566 7_566 ?
Se5 Cs4 As4 68.23(3) . 7_566 ?
Se5 Cs4 As4 111.77(3) 7_566 7_566 ?
Se6 Cs4 As4 35.85(2) 7_566 7_566 ?
Se6 Cs4 As4 144.15(2) . 7_566 ?
Se8 Cs4 As4 126.45(2) 7_566 7_566 ?
Se8 Cs4 As4 53.55(2) . 7_566 ?
Cu1 Cs4 As4 141.92(3) 7_566 7_566 ?
Cu1 Cs4 As4 38.08(3) . 7_566 ?
Se4 Cs4 As4 59.71(2) . . ?
Se4 Cs4 As4 120.29(2) 7_566 . ?
Se5 Cs4 As4 111.77(3) . . ?
Se5 Cs4 As4 68.23(3) 7_566 . ?
Se6 Cs4 As4 144.15(2) 7_566 . ?
Se6 Cs4 As4 35.85(2) . . ?
Se8 Cs4 As4 53.55(2) 7_566 . ?
Se8 Cs4 As4 126.45(2) . . ?
Cu1 Cs4 As4 38.09(3) 7_566 . ?
Cu1 Cs4 As4 141.91(3) . . ?
As4 Cs4 As4 180.0 7_566 . ?
Se8 Cs3 Se2 103.92(4) . . ?
Se8 Cs3 Se8 135.58(3) . 4_545 ?
Se2 Cs3 Se8 119.92(4) . 4_545 ?
Se8 Cs3 Se4 71.06(3) . . ?
Se2 Cs3 Se4 92.96(4) . . ?
Se8 Cs3 Se4 98.31(3) 4_545 . ?
Se8 Cs3 Se3 158.34(3) . 4_545 ?
Se2 Cs3 Se3 58.81(3) . 4_545 ?
Se8 Cs3 Se3 61.45(3) 4_545 4_545 ?
Se4 Cs3 Se3 95.41(3) . 4_545 ?
Se8 Cs3 Cu1 130.94(3) . 4_545 ?
Se2 Cs3 Cu1 111.66(4) . 4_545 ?
Se8 Cs3 Cu1 38.36(3) 4_545 4_545 ?
Se4 Cs3 Cu1 136.40(4) . 4_545 ?
Se3 Cs3 Cu1 70.50(3) 4_545 4_545 ?
Se8 Cs3 As2 90.39(3) . 4 ?
Se2 Cs3 As2 95.28(3) . 4 ?
Se8 Cs3 As2 92.30(3) 4_545 4 ?
Se4 Cs3 As2 161.06(3) . 4 ?
Se3 Cs3 As2 103.45(3) 4_545 4 ?
Cu1 Cs3 As2 54.57(3) 4_545 4 ?
Se8 Cs3 Se4 94.42(3) . 4 ?
Se2 Cs3 Se4 127.61(4) . 4 ?
Se8 Cs3 Se4 65.32(3) 4_545 4 ?
Se4 Cs3 Se4 139.40(3) . 4 ?
Se3 Cs3 Se4 106.52(3) 4_545 4 ?
Cu1 Cs3 Se4 36.84(3) 4_545 4 ?
As2 Cs3 Se4 35.18(3) 4 4 ?
Se8 Cs3 As3 101.14(3) . 4_545 ?
Se2 Cs3 As3 154.89(3) . 4_545 ?
Se8 Cs3 As3 35.06(3) 4_545 4_545 ?
Se4 Cs3 As3 93.75(3) . 4_545 ?
Se3 Cs3 As3 96.45(3) 4_545 4_545 ?
Cu1 Cs3 As3 49.79(3) 4_545 4_545 ?
As2 Cs3 As3 85.95(3) 4 4_545 ?
Se4 Cs3 As3 50.88(3) 4 4_545 ?
Se8 Cs3 Se3 57.66(3) . . ?
Se2 Cs3 Se3 145.19(3) . . ?
Se8 Cs3 Se3 80.71(4) 4_545 . ?
Se4 Cs3 Se3 54.39(3) . . ?
Se3 Cs3 Se3 128.18(3) 4_545 . ?
Cu1 Cs3 Se3 101.61(4) 4_545 . ?
As2 Cs3 Se3 112.67(3) 4 . ?
Se4 Cs3 Se3 85.54(3) 4 . ?
As3 Cs3 Se3 52.57(3) 4_545 . ?
Se8 Cs3 Cs2 51.35(2) . . ?
Se2 Cs3 Cs2 55.79(3) . . ?
Se8 Cs3 Cs2 157.42(3) 4_545 . ?
Se4 Cs3 Cs2 61.66(3) . . ?
Se3 Cs3 Cs2 107.57(3) 4_545 . ?
Cu1 Cs3 Cs2 161.39(3) 4_545 . ?
As2 Cs3 Cs2 109.90(3) 4 . ?
Se4 Cs3 Cs2 136.52(3) 4 . ?
As3 Cs3 Cs2 146.50(3) 4_545 . ?
Se3 Cs3 Cs2 93.95(4) . . ?
Se8 Cs3 Cs3 48.87(3) . 4 ?
Se2 Cs3 Cs3 143.04(3) . 4 ?
Se8 Cs3 Cs3 93.12(4) 4_545 4 ?
Se4 Cs3 Cs3 98.48(3) . 4 ?
Se3 Cs3 Cs3 152.60(4) 4_545 4 ?
Cu1 Cs3 Cs3 83.23(3) 4_545 4 ?
As2 Cs3 Cs3 65.15(2) 4 4 ?
Se4 Cs3 Cs3 49.32(2) 4 4 ?
As3 Cs3 Cs3 59.26(2) 4_545 4 ?
Se3 Cs3 Cs3 48.81(2) . 4 ?
Cs2 Cs3 Cs3 99.81(3) . 4 ?
Se2 Cs2 Se8 161.66(3) 5_666 . ?
Se2 Cs2 Se1 66.14(3) 5_666 . ?
Se8 Cs2 Se1 122.34(4) . . ?
Se2 Cs2 Se6 86.76(3) 5_666 7_566 ?
Se8 Cs2 Se6 75.00(3) . 7_566 ?
Se1 Cs2 Se6 122.12(3) . 7_566 ?
Se2 Cs2 Se1 69.83(4) 5_666 5_666 ?
Se8 Cs2 Se1 119.91(4) . 5_666 ?
Se1 Cs2 Se1 101.19(3) . 5_666 ?
Se6 Cs2 Se1 116.45(4) 7_566 5_666 ?
Se2 Cs2 Se2 101.74(3) 5_666 . ?
Se8 Cs2 Se2 96.60(4) . . ?
Se1 Cs2 Se2 66.74(3) . . ?
Se6 Cs2 Se2 170.07(3) 7_566 . ?
Se1 Cs2 Se2 62.86(4) 5_666 . ?
Se2 Cs2 Se7 59.10(4) 5_666 5_676 ?
Se8 Cs2 Se7 111.66(4) . 5_676 ?
Se1 Cs2 Se7 124.98(4) . 5_676 ?
Se6 Cs2 Se7 61.35(3) 7_566 5_676 ?
Se1 Cs2 Se7 55.81(3) 5_666 5_676 ?
Se2 Cs2 Se7 118.66(3) . 5_676 ?
Se2 Cs2 Se7 130.07(4) 5_666 . ?
Se8 Cs2 Se7 57.91(3) . . ?
Se1 Cs2 Se7 134.48(3) . . ?
Se6 Cs2 Se7 102.49(3) 7_566 . ?
Se1 Cs2 Se7 62.09(4) 5_666 . ?
Se2 Cs2 Se7 68.13(3) . . ?
Se7 Cs2 Se7 82.47(4) 5_676 . ?
Se2 Cs2 As1 32.94(3) 5_666 . ?
Se8 Cs2 As1 130.55(3) . . ?
Se1 Cs2 As1 95.91(3) . . ?
Se6 Cs2 As1 57.46(3) 7_566 . ?
Se1 Cs2 As1 75.48(4) 5_666 . ?
Se2 Cs2 As1 128.97(3) . . ?
Se7 Cs2 As1 34.63(3) 5_676 . ?
Se7 Cs2 As1 117.08(3) . . ?
Se2 Cs2 Se4 119.26(4) 5_666 . ?
Se8 Cs2 Se4 63.73(3) . . ?
Se1 Cs2 Se4 59.21(3) . . ?
Se6 Cs2 Se4 100.47(3) 7_566 . ?
Se1 Cs2 Se4 142.80(3) 5_666 . ?
Se2 Cs2 Se4 80.00(3) . . ?
Se7 Cs2 Se4 161.33(3) 5_676 . ?
Se7 Cs2 Se4 107.23(4) . . ?
As1 Cs2 Se4 133.34(3) . . ?
Se2 Cs2 Cs4 112.18(3) 5_666 . ?
Se8 Cs2 Cs4 54.66(2) . . ?
Se1 Cs2 Cs4 90.93(2) . . ?
Se6 Cs2 Cs4 52.19(3) 7_566 . ?
Se1 Cs2 Cs4 167.18(3) 5_666 . ?
Se2 Cs2 Cs4 127.05(4) . . ?
Se7 Cs2 Cs4 113.51(3) 5_676 . ?
Se7 Cs2 Cs4 111.86(3) . . ?
As1 Cs2 Cs4 99.32(3) . . ?
Se4 Cs2 Cs4 48.329(19) . . ?
Se2 Cs2 Cs3 146.95(3) 5_666 . ?
Se8 Cs2 Cs3 50.08(3) . . ?
Se1 Cs2 Cs3 85.20(3) . . ?
Se6 Cs2 Cs3 123.87(3) 7_566 . ?
Se1 Cs2 Cs3 101.95(4) 5_666 . ?
Se2 Cs2 Cs3 49.34(3) . . ?
Se7 Cs2 Cs3 143.17(3) 5_676 . ?
Se7 Cs2 Cs3 60.70(3) . . ?
As1 Cs2 Cs3 177.34(3) . . ?
Se4 Cs2 Cs3 49.26(3) . . ?
Cs4 Cs2 Cs3 83.07(3) . . ?
Se2 Cs1 Se2 112.54(5) 2_655 . ?
Se2 Cs1 Se5 72.32(3) 2_655 4_545 ?
Se2 Cs1 Se5 87.02(3) . 4_545 ?
Se2 Cs1 Se5 87.02(3) 2_655 3_545 ?
Se2 Cs1 Se5 72.32(3) . 3_545 ?
Se5 Cs1 Se5 142.64(4) 4_545 3_545 ?
Se2 Cs1 As2 91.48(3) 2_655 3 ?
Se2 Cs1 As2 121.51(3) . 3 ?
Se5 Cs1 As2 151.24(2) 4_545 3 ?
Se5 Cs1 As2 55.92(3) 3_545 3 ?
Se2 Cs1 As2 121.51(3) 2_655 4 ?
Se2 Cs1 As2 91.48(3) . 4 ?
Se5 Cs1 As2 55.92(3) 4_545 4 ?
Se5 Cs1 As2 151.24(2) 3_545 4 ?
As2 Cs1 As2 120.82(4) 3 4 ?
Se2 Cs1 Se6 125.70(3) 2_655 3 ?
Se2 Cs1 Se6 94.44(3) . 3 ?
Se5 Cs1 Se6 158.79(3) 4_545 3 ?
Se5 Cs1 Se6 56.57(3) 3_545 3 ?
As2 Cs1 Se6 35.86(2) 3 3 ?
As2 Cs1 Se6 102.86(4) 4 3 ?
Se2 Cs1 Se6 94.44(3) 2_655 4 ?
Se2 Cs1 Se6 125.70(3) . 4 ?
Se5 Cs1 Se6 56.57(3) 4_545 4 ?
Se5 Cs1 Se6 158.79(3) 3_545 4 ?
As2 Cs1 Se6 102.86(4) 3 4 ?
As2 Cs1 Se6 35.86(2) 4 4 ?
Se6 Cs1 Se6 106.95(5) 3 4 ?
Se2 Cs1 Se7 177.82(3) 2_655 . ?
Se2 Cs1 Se7 66.64(3) . . ?
Se5 Cs1 Se7 105.55(3) 4_545 . ?
Se5 Cs1 Se7 94.56(3) 3_545 . ?
As2 Cs1 Se7 90.65(3) 3 . ?
As2 Cs1 Se7 56.82(3) 4 . ?
Se6 Cs1 Se7 56.48(3) 3 . ?
Se6 Cs1 Se7 84.62(3) 4 . ?
Se2 Cs1 Se7 66.64(3) 2_655 2_655 ?
Se2 Cs1 Se7 177.82(3) . 2_655 ?
Se5 Cs1 Se7 94.57(3) 4_545 2_655 ?
Se5 Cs1 Se7 105.55(3) 3_545 2_655 ?
As2 Cs1 Se7 56.82(3) 3 2_655 ?
As2 Cs1 Se7 90.65(3) 4 2_655 ?
Se6 Cs1 Se7 84.62(3) 3 2_655 ?
Se6 Cs1 Se7 56.48(3) 4 2_655 ?
Se7 Cs1 Se7 114.26(4) . 2_655 ?
Se2 Cs1 Cs3 123.50(3) 2_655 . ?
Se2 Cs1 Cs3 45.24(3) . . ?
Se5 Cs1 Cs3 58.05(2) 4_545 . ?
Se5 Cs1 Cs3 116.19(3) 3_545 . ?
As2 Cs1 Cs3 144.77(2) 3 . ?
As2 Cs1 Cs3 47.041(19) 4 . ?
Se6 Cs1 Cs3 109.19(3) 3 . ?
Se6 Cs1 Cs3 80.47(3) 4 . ?
Se7 Cs1 Cs3 54.42(2) . . ?
Se7 Cs1 Cs3 136.93(3) 2_655 . ?
Se2 Cs1 Cs3 45.24(3) 2_655 2_655 ?
Se2 Cs1 Cs3 123.50(3) . 2_655 ?
Se5 Cs1 Cs3 116.19(3) 4_545 2_655 ?
Se5 Cs1 Cs3 58.05(2) 3_545 2_655 ?
As2 Cs1 Cs3 47.041(19) 3 2_655 ?
As2 Cs1 Cs3 144.77(2) 4 2_655 ?
Se6 Cs1 Cs3 80.47(3) 3 2_655 ?
Se6 Cs1 Cs3 109.19(3) 4 2_655 ?
Se7 Cs1 Cs3 136.93(3) . 2_655 ?
Se7 Cs1 Cs3 54.42(2) 2_655 2_655 ?
Cs3 Cs1 Cs3 164.25(3) . 2_655 ?
Se5 Cu1 Se8 116.81(6) . . ?
Se5 Cu1 Se4 116.95(6) . 1_565 ?
Se8 Cu1 Se4 115.45(5) . 1_565 ?
Se5 Cu1 As4 122.28(6) . 7_566 ?
Se8 Cu1 As4 91.16(6) . 7_566 ?
Se4 Cu1 As4 88.69(6) 1_565 7_566 ?
Se5 Cu1 Cs3 91.50(6) . 4 ?
Se8 Cu1 Cs3 68.51(4) . 4 ?
Se4 Cu1 Cs3 77.09(4) 1_565 4 ?
As4 Cu1 Cs3 146.09(5) 7_566 4 ?
Se5 Cu1 Cs4 67.34(4) . . ?
Se8 Cu1 Cs4 71.34(4) . . ?
Se4 Cu1 Cs4 164.84(6) 1_565 . ?
As4 Cu1 Cs4 77.38(4) 7_566 . ?
Cs3 Cu1 Cs4 117.90(3) 4 . ?
Se5 As4 Se1 103.78(5) 1_545 7_556 ?
Se5 As4 Se6 102.46(6) 1_545 . ?
Se1 As4 Se6 93.01(5) 7_556 . ?
Se5 As4 Cu1 125.30(5) 1_545 7_566 ?
Se1 As4 Cu1 100.97(5) 7_556 7_566 ?
Se6 As4 Cu1 124.07(6) . 7_566 ?
Se5 As4 Cs4 131.98(4) 1_545 . ?
Se1 As4 Cs4 121.17(4) 7_556 . ?
Se6 As4 Cs4 61.99(4) . . ?
Cu1 As4 Cs4 64.53(3) 7_566 . ?
Se8 As3 Se7 101.24(5) . . ?
Se8 As3 Se1 101.29(5) . 1_565 ?
Se7 As3 Se1 96.31(6) . 1_565 ?
Se8 As3 Cs3 62.02(4) . 4 ?
Se7 As3 Cs3 119.10(5) . 4 ?
Se1 As3 Cs3 142.43(4) 1_565 4 ?
Se4 As2 Se3 99.45(5) . . ?
Se4 As2 Se6 107.82(6) . . ?
Se3 As2 Se6 97.46(5) . . ?
Se4 As2 Cs3 77.78(4) . 4_545 ?
Se3 As2 Cs3 116.28(4) . 4_545 ?
Se6 As2 Cs3 144.75(4) . 4_545 ?
Se4 As2 Cs1 143.78(4) . 3_445 ?
Se3 As2 Cs1 116.59(5) . 3_445 ?
Se6 As2 Cs1 72.59(4) . 3_445 ?
Cs3 As2 Cs1 82.84(3) 4_545 3_445 ?
Se4 As2 Cs4 57.87(4) . . ?
Se3 As2 Cs4 76.29(4) . . ?
Se6 As2 Cs4 59.57(4) . . ?
Cs3 As2 Cs4 135.61(3) 4_545 . ?
Cs1 As2 Cs4 131.94(3) 3_445 . ?
Se2 As1 Se3 98.73(6) 5_666 8_566 ?
Se2 As1 Se7 103.37(5) 5_666 5_676 ?
Se3 As1 Se7 98.79(6) 8_566 5_676 ?
Se2 As1 Cs2 58.34(4) 5_666 . ?
Se3 As1 Cs2 145.03(4) 8_566 . ?
Se7 As1 Cs2 65.94(4) 5_676 . ?
As3 Se8 Cu1 87.36(5) . . ?
As3 Se8 Cs3 105.82(4) . . ?
Cu1 Se8 Cs3 151.04(6) . . ?
As3 Se8 Cs3 82.93(5) . 4 ?
Cu1 Se8 Cs3 73.13(4) . 4 ?
Cs3 Se8 Cs3 82.87(3) . 4 ?
As3 Se8 Cs2 93.70(5) . . ?
Cu1 Se8 Cs2 127.10(5) . . ?
Cs3 Se8 Cs2 78.57(3) . . ?
Cs3 Se8 Cs2 159.47(3) 4 . ?
As3 Se8 Cs4 139.75(5) . . ?
Cu1 Se8 Cs4 71.84(4) . . ?
Cs3 Se8 Cs4 108.84(3) . . ?
Cs3 Se8 Cs4 120.87(3) 4 . ?
Cs2 Se8 Cs4 74.05(3) . . ?
As3 Se7 As1 92.33(5) . 5_676 ?
As3 Se7 Cs2 94.10(5) . 5_676 ?
As1 Se7 Cs2 79.43(5) 5_676 5_676 ?
As3 Se7 Cs2 85.88(4) . . ?
As1 Se7 Cs2 176.38(5) 5_676 . ?
Cs2 Se7 Cs2 97.53(4) 5_676 . ?
As3 Se7 Cs1 147.86(6) . . ?
As1 Se7 Cs1 78.45(4) 5_676 . ?
Cs2 Se7 Cs1 113.91(3) 5_676 . ?
Cs2 Se7 Cs1 104.70(3) . . ?
As2 Se6 As4 95.56(5) . . ?
As2 Se6 Cs4 85.93(4) . . ?
As4 Se6 Cs4 82.17(5) . . ?
As2 Se6 Cs2 152.86(4) . 7_566 ?
As4 Se6 Cs2 100.18(4) . 7_566 ?
Cs4 Se6 Cs2 74.57(3) . 7_566 ?
As2 Se6 Cs1 71.54(4) . 3_445 ?
As4 Se6 Cs1 95.00(5) . 3_445 ?
Cs4 Se6 Cs1 156.97(3) . 3_445 ?
Cs2 Se6 Cs1 128.24(3) 7_566 3_445 ?
As4 Se5 Cu1 84.35(5) 1_565 . ?
As4 Se5 Cs4 106.24(5) 1_565 . ?
Cu1 Se5 Cs4 75.46(4) . . ?
As4 Se5 Cs1 97.62(5) 1_565 3_455 ?
Cu1 Se5 Cs1 121.79(5) . 3_455 ?
Cs4 Se5 Cs1 152.18(3) . 3_455 ?
As2 Se4 Cu1 91.32(5) . 1_545 ?
As2 Se4 Cs4 88.87(4) . . ?
Cu1 Se4 Cs4 114.59(4) 1_545 . ?
As2 Se4 Cs3 98.07(5) . . ?
Cu1 Se4 Cs3 134.07(4) 1_545 . ?
Cs4 Se4 Cs3 110.47(3) . . ?
As2 Se4 Cs3 67.04(4) . 4_545 ?
Cu1 Se4 Cs3 66.07(4) 1_545 4_545 ?
Cs4 Se4 Cs3 155.81(4) . 4_545 ?
Cs3 Se4 Cs3 76.60(3) . 4_545 ?
As2 Se4 Cs2 146.20(4) . . ?
Cu1 Se4 Cs2 120.44(5) 1_545 . ?
Cs4 Se4 Cs2 68.46(3) . . ?
Cs3 Se4 Cs2 69.08(3) . . ?
Cs3 Se4 Cs2 133.74(3) 4_545 . ?
As2 Se3 As1 95.03(5) . 8_465 ?
As2 Se3 Cs3 161.45(5) . 4 ?
As1 Se3 Cs3 98.19(4) 8_465 4 ?
As2 Se3 Cs3 86.99(4) . . ?
As1 Se3 Cs3 129.63(5) 8_465 . ?
Cs3 Se3 Cs3 74.55(2) 4 . ?
As1 Se2 Cs3 104.24(6) 5_666 . ?
As1 Se2 Cs2 88.72(5) 5_666 5_666 ?
Cs3 Se2 Cs2 147.66(4) . 5_666 ?
As1 Se2 Cs1 93.63(5) 5_666 . ?
Cs3 Se2 Cs1 88.74(3) . . ?
Cs2 Se2 Cs1 120.38(4) 5_666 . ?
As1 Se2 Cs2 146.93(5) 5_666 . ?
Cs3 Se2 Cs2 74.87(4) . . ?
Cs2 Se2 Cs2 78.27(3) 5_666 . ?
Cs1 Se2 Cs2 119.23(3) . . ?
As4 Se1 As3 98.55(6) 7_556 1_545 ?
As4 Se1 Cs2 101.43(4) 7_556 . ?
As3 Se1 Cs2 101.07(4) 1_545 . ?
As4 Se1 Cs2 162.80(5) 7_556 5_666 ?
As3 Se1 Cs2 98.27(5) 1_545 5_666 ?
Cs2 Se1 Cs2 78.81(3) . 5_666 ?

_refine_diff_density_max         1.913
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.425








