# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aver-ascscl-t-rep_24_100_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480016'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl Cs Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0179(2)
_cell_length_b                   6.18791(12)
_cell_length_c                   16.6668(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.6978(18)
_cell_angle_gamma                90
_cell_volume                     1136.22(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14688
_cell_measurement_temperature    100(4)
_cell_measurement_theta_max      37.5490
_cell_measurement_theta_min      2.4270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.420
_exptl_absorpt_correction_T_max  0.387
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0307
-4 7 14 0.0450
2 -4 20 0.0481
6 -8 1 0.0392
11 2 15 0.0439
-10 -6 -1 0.0407
7 8 6 0.0481
12 5 -3 0.0472
0 1 23 0.0502
-15 -1 1 0.0349
-1 -8 7 0.0470
9 6 -12 0.0448
15 2 6 0.0457
-13 -3 12 0.0488
-4 -8 9 0.0476
-5 4 -19 0.0403
-10 -2 -16 0.0392
-6 -8 -6 0.0373
14 -2 -10 0.0397
10 -4 13 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0003 0.9812 -0.0100 0.0062 -0.1200 0.0486
-3.8262 6.6737 14.0453 -0.5644 -0.6882 0.4559
2.1436 -4.3970 19.9922 -0.6861 0.6509 0.3248
5.8671 -8.0674 0.8843 -0.0088 0.9679 -0.2513
11.0322 2.0528 15.3778 -0.9501 -0.0085 -0.3119
-10.4305 -6.4570 -0.6154 0.5024 0.6081 0.6147
6.9148 7.5225 5.5246 -0.6015 -0.7299 -0.3249
12.1462 5.3616 -2.6884 -0.4063 -0.4907 -0.7708
-0.2952 1.4897 23.1505 -0.8750 -0.0099 0.4841
-15.3284 -1.4150 0.5574 0.4823 0.0023 0.8760
-0.6834 -8.3655 6.5866 -0.0102 0.9723 0.2337
9.2868 5.5188 -11.7480 0.0082 -0.6004 -0.7996
14.6896 1.7650 5.7050 -0.7006 -0.0049 -0.7135
-12.5078 -2.5741 12.3296 -0.0051 0.2422 0.9702
-4.1211 -7.7295 9.0095 -0.0100 0.8822 0.4709
-4.8049 4.4896 -18.6976 0.7176 -0.6800 -0.1504
-10.3392 -2.0567 -16.4384 0.9678 0.0088 0.2514
-6.1297 -7.6370 -6.4260 0.6134 0.7446 0.2633
13.7023 -1.8450 -10.1534 -0.0000 0.2786 -0.9604
10.4258 -4.1219 13.2222 -0.6979 0.6598 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.608
_diffrn_reflns_theta_min         2.444
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304764000
_diffrn_orient_matrix_UB_12      -0.0250836000
_diffrn_orient_matrix_UB_13      -0.0365697000
_diffrn_orient_matrix_UB_21      0.0104063000
_diffrn_orient_matrix_UB_22      -0.1116480000
_diffrn_orient_matrix_UB_23      0.0068882000
_diffrn_orient_matrix_UB_31      -0.0557418000
_diffrn_orient_matrix_UB_32      -0.0071194000
_diffrn_orient_matrix_UB_33      0.0206568000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4398
_reflns_number_total             4865
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.811
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.376
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0863P)²+20.7110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.735(4)
 0.165(2) 0.100(3)
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.1
;
_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
Cs1 Cs 0.2500 0.20983(9) 0.5000 0.02514(16) Uani 1 2 d S T P . .
As1 As 0.41044(4) 0.71306(8) 0.59594(3) 0.00489(11) Uani 1 1 d . . . . .
Cu1 Cu 0.40984(6) 0.73020(11) 0.38772(4) 0.00678(13) Uani 1 1 d . . . . .
Cu2 Cu 0.52966(6) 0.56246(10) 0.24415(4) 0.00718(13) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.00814(16) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0220(4) Uani 1 2 d S . P . .
O1 O 0.3964(4) 0.6863(8) 0.4971(2) 0.0154(8) Uani 1 1 d . U . . .
O2 O 0.5096(4) 0.9049(7) 0.6249(2) 0.0102(6) Uani 1 1 d . . . . .
O3 O 0.4521(3) 0.4696(6) 0.6352(2) 0.0081(6) Uani 1 1 d . . . . .
O4 O 0.2712(3) 0.7753(7) 0.6327(2) 0.0088(6) Uani 1 1 d . . . . .
O5 O 0.4158(3) 0.7779(6) 0.2751(2) 0.0062(5) 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 As1 3.8809(6) 1_545 ?
Cs1 As1 3.8809(6) 2_546 ?
Cs1 O1 3.361(5) 2_556 ?
Cs1 O1 3.361(5) . ?
Cs1 O1 3.619(5) 2_546 ?
Cs1 O1 3.619(5) 1_545 ?
Cs1 O2 3.462(4) 6_565 ?
Cs1 O2 3.462(4) 5_666 ?
Cs1 O3 3.535(4) . ?
Cs1 O3 3.535(4) 2_556 ?
Cs1 O4 3.488(4) 1_545 ?
Cs1 O4 3.488(4) 2_546 ?
As1 Cs1 3.8809(6) 1_565 ?
As1 Cs1 4.1142(5) 5_666 ?
As1 O1 1.661(4) . ?
As1 O2 1.680(4) . ?
As1 O3 1.703(4) . ?
As1 O4 1.703(4) . ?
Cu1 Cs1 4.1851(6) 5_666 ?
Cu1 Cs1 3.9360(8) 1_565 ?
Cu1 Cu2 2.9366(9) . ?
Cu1 Cu3 2.8786(6) . ?
Cu1 O1 1.851(4) . ?
Cu1 O2 2.436(4) 5_676 ?
Cu1 O3 2.001(4) 5_666 ?
Cu1 O4 2.038(4) 2_556 ?
Cu1 O5 1.902(4) . ?
Cu2 Cl1 2.6915(6) 4 ?
Cu2 O2 2.008(4) 8_564 ?
Cu2 O3 2.028(4) 5_666 ?
Cu2 O5 1.889(4) 4_545 ?
Cu2 O5 1.906(4) . ?
Cu3 Cu1 2.8786(6) 7_565 ?
Cu3 O4 1.977(4) 2_556 ?
Cu3 O4 1.977(4) 8_564 ?
Cu3 O5 1.877(4) 7_565 ?
Cu3 O5 1.877(4) . ?
Cl1 Cu2 2.6914(6) 4_545 ?
Cl1 Cu2 2.6914(6) 6_565 ?
O1 Cs1 3.619(5) 1_565 ?
O2 Cs1 3.462(4) 5_666 ?
O2 Cu1 2.436(4) 5_676 ?
O2 Cu2 2.008(4) 8_565 ?
O3 Cu1 2.001(4) 5_666 ?
O3 Cu2 2.028(4) 5_666 ?
O4 Cs1 3.488(4) 1_565 ?
O4 Cu1 2.039(4) 2_556 ?
O4 Cu3 1.977(4) 2_556 ?
O5 Cu2 1.889(4) 4 ?

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
As1 Cs1 As1 75.243(17) 2_546 1_545 ?
O1 Cs1 As1 59.09(8) 1_545 2_546 ?
O1 Cs1 As1 118.98(8) . 1_545 ?
O1 Cs1 As1 25.28(6) 1_545 1_545 ?
O1 Cs1 As1 154.83(7) 2_556 1_545 ?
O1 Cs1 As1 154.83(7) . 2_546 ?
O1 Cs1 As1 59.09(8) 2_546 1_545 ?
O1 Cs1 As1 25.28(6) 2_546 2_546 ?
O1 Cs1 As1 118.98(8) 2_556 2_546 ?
O1 Cs1 O1 124.82(14) . 1_545 ?
O1 Cs1 O1 177.79(8) 2_556 1_545 ?
O1 Cs1 O1 57.39(16) 2_556 . ?
O1 Cs1 O1 52.97(16) 2_546 1_545 ?
O1 Cs1 O1 124.82(14) 2_556 2_546 ?
O1 Cs1 O1 177.79(8) . 2_546 ?
O1 Cs1 O2 78.49(11) 2_556 6_565 ?
O1 Cs1 O2 124.00(11) 2_556 5_666 ?
O1 Cs1 O2 124.00(11) . 6_565 ?
O1 Cs1 O2 78.49(11) . 5_666 ?
O1 Cs1 O3 46.50(9) 2_556 2_556 ?
O1 Cs1 O3 46.50(9) . . ?
O1 Cs1 O3 83.71(10) . 2_556 ?
O1 Cs1 O3 83.71(10) 2_556 . ?
O1 Cs1 O4 134.07(10) 2_556 1_545 ?
O1 Cs1 O4 131.07(9) . 1_545 ?
O1 Cs1 O4 131.06(9) 2_556 2_546 ?
O1 Cs1 O4 134.07(10) . 2_546 ?
O2 Cs1 As1 86.44(7) 5_666 2_546 ?
O2 Cs1 As1 74.77(7) 6_565 2_546 ?
O2 Cs1 As1 86.44(7) 6_565 1_545 ?
O2 Cs1 As1 74.77(7) 5_666 1_545 ?
O2 Cs1 O1 57.60(10) 5_666 1_545 ?
O2 Cs1 O1 57.60(10) 6_565 2_546 ?
O2 Cs1 O1 99.72(10) 5_666 2_546 ?
O2 Cs1 O1 99.72(10) 6_565 1_545 ?
O2 Cs1 O2 156.34(14) 6_565 5_666 ?
O2 Cs1 O3 89.76(9) 5_666 . ?
O2 Cs1 O3 100.99(9) 6_565 . ?
O2 Cs1 O3 89.76(9) 6_565 2_556 ?
O2 Cs1 O3 100.99(9) 5_666 2_556 ?
O2 Cs1 O4 100.22(10) 6_565 2_546 ?
O2 Cs1 O4 60.43(9) 6_565 1_545 ?
O2 Cs1 O4 100.22(9) 5_666 1_545 ?
O2 Cs1 O4 60.43(9) 5_666 2_546 ?
O3 Cs1 As1 79.48(6) 2_556 2_546 ?
O3 Cs1 As1 154.56(6) . 2_546 ?
O3 Cs1 As1 154.56(6) 2_556 1_545 ?
O3 Cs1 As1 79.48(6) . 1_545 ?
O3 Cs1 O1 132.52(9) . 2_546 ?
O3 Cs1 O1 132.52(9) 2_556 1_545 ?
O3 Cs1 O1 97.95(9) . 1_545 ?
O3 Cs1 O1 97.95(9) 2_556 2_546 ?
O3 Cs1 O3 125.90(12) . 2_556 ?
O4 Cs1 As1 26.03(6) 1_545 1_545 ?
O4 Cs1 As1 71.18(6) 1_545 2_546 ?
O4 Cs1 As1 26.03(6) 2_546 2_546 ?
O4 Cs1 As1 71.18(6) 2_546 1_545 ?
O4 Cs1 O1 44.93(10) 2_546 2_546 ?
O4 Cs1 O1 47.77(9) 1_545 2_546 ?
O4 Cs1 O1 47.77(9) 2_546 1_545 ?
O4 Cs1 O1 44.93(10) 1_545 1_545 ?
O4 Cs1 O3 84.81(9) 2_546 2_556 ?
O4 Cs1 O3 84.81(9) 1_545 . ?
O4 Cs1 O3 142.33(9) 1_545 2_556 ?
O4 Cs1 O3 142.33(9) 2_546 . ?
O4 Cs1 O4 79.13(13) 2_546 1_545 ?
Cs1 As1 Cs1 105.115(11) 1_565 . ?
Cs1 As1 Cs1 109.994(13) . 5_666 ?
Cs1 As1 Cs1 99.196(12) 1_565 5_666 ?
O1 As1 Cs1 68.52(17) . 1_565 ?
O1 As1 Cs1 72.57(17) . 5_666 ?
O1 As1 Cs1 58.61(18) . . ?
O1 As1 O2 114.1(2) . . ?
O1 As1 O3 108.3(2) . . ?
O1 As1 O4 107.8(2) . . ?
O2 As1 Cs1 165.61(15) . . ?
O2 As1 Cs1 81.37(14) . 1_565 ?
O2 As1 Cs1 55.83(14) . 5_666 ?
O2 As1 O3 110.1(2) . . ?
O2 As1 O4 108.8(2) . . ?
O3 As1 Cs1 64.62(13) . . ?
O3 As1 Cs1 167.99(14) . 1_565 ?
O3 As1 Cs1 90.56(13) . 5_666 ?
O3 As1 O4 107.54(19) . . ?
O4 As1 Cs1 160.23(14) . 5_666 ?
O4 As1 Cs1 85.56(14) . . ?
O4 As1 Cs1 63.99(14) . 1_565 ?
Cs1 Cu1 Cs1 104.539(14) . 5_666 ?
Cs1 Cu1 Cs1 100.181(14) 1_565 . ?
Cs1 Cu1 Cs1 97.122(14) 1_565 5_666 ?
Cu2 Cu1 Cs1 149.56(3) . 1_565 ?
Cu2 Cu1 Cs1 106.98(2) . . ?
Cu2 Cu1 Cs1 89.236(19) . 5_666 ?
Cu3 Cu1 Cs1 94.249(16) . 1_565 ?
Cu3 Cu1 Cs1 152.70(2) . 5_666 ?
Cu3 Cu1 Cs1 97.724(17) . . ?
Cu3 Cu1 Cu2 69.025(18) . . ?
O1 Cu1 Cs1 66.46(16) . 1_565 ?
O1 Cu1 Cs1 69.80(15) . 5_666 ?
O1 Cu1 Cs1 53.09(16) . . ?
O1 Cu1 Cu2 142.46(16) . . ?
O1 Cu1 Cu3 137.39(15) . . ?
O1 Cu1 O2 104.75(19) . 5_676 ?
O1 Cu1 O3 99.64(19) . 5_666 ?
O1 Cu1 O4 95.44(19) . 2_556 ?
O1 Cu1 O5 177.33(19) . . ?
O2 Cu1 Cs1 60.51(10) 5_676 1_565 ?
O2 Cu1 Cs1 68.35(10) 5_676 5_666 ?
O2 Cu1 Cs1 156.87(10) 5_676 . ?
O2 Cu1 Cu2 95.14(10) 5_676 . ?
O2 Cu1 Cu3 96.42(10) 5_676 . ?
O3 Cu1 Cs1 154.48(11) 5_666 1_565 ?
O3 Cu1 Cs1 86.21(12) 5_666 . ?
O3 Cu1 Cs1 57.41(11) 5_666 5_666 ?
O3 Cu1 Cu2 43.58(11) 5_666 . ?
O3 Cu1 Cu3 109.47(11) 5_666 . ?
O3 Cu1 O2 106.13(16) 5_666 5_676 ?
O3 Cu1 O4 142.87(16) 5_666 2_556 ?
O4 Cu1 Cs1 158.70(12) 2_556 5_666 ?
O4 Cu1 Cs1 76.16(12) 2_556 . ?
O4 Cu1 Cs1 62.21(12) 2_556 1_565 ?
O4 Cu1 Cu2 111.15(12) 2_556 . ?
O4 Cu1 Cu3 43.37(12) 2_556 . ?
O4 Cu1 O2 102.45(15) 2_556 5_676 ?
O5 Cu1 Cs1 112.71(11) . 5_666 ?
O5 Cu1 Cs1 111.91(11) . 1_565 ?
O5 Cu1 Cs1 126.03(11) . . ?
O5 Cu1 Cu2 39.60(11) . . ?
O5 Cu1 Cu3 40.05(11) . . ?
O5 Cu1 O2 75.77(15) . 5_676 ?
O5 Cu1 O3 82.66(16) . 5_666 ?
O5 Cu1 O4 81.90(16) . 2_556 ?
Cl1 Cu2 Cu1 103.43(2) 4 . ?
O2 Cu2 Cu1 136.56(12) 8_564 . ?
O2 Cu2 Cl1 94.64(12) 8_564 4 ?
O2 Cu2 O3 179.34(15) 8_564 5_666 ?
O3 Cu2 Cu1 42.84(11) 5_666 . ?
O3 Cu2 Cl1 85.86(12) 5_666 4 ?
O5 Cu2 Cu1 127.95(12) 4_545 . ?
O5 Cu2 Cu1 39.48(11) . . ?
O5 Cu2 Cl1 106.56(11) . 4 ?
O5 Cu2 Cl1 96.85(11) 4_545 4 ?
O5 Cu2 O2 97.63(16) . 8_564 ?
O5 Cu2 O2 87.54(16) 4_545 8_564 ?
O5 Cu2 O3 92.83(15) 4_545 5_666 ?
O5 Cu2 O3 81.81(15) . 5_666 ?
O5 Cu2 O5 155.45(13) 4_545 . ?
Cu1 Cu3 Cu1 180.0 7_565 . ?
O4 Cu3 Cu1 134.94(11) 8_564 . ?
O4 Cu3 Cu1 45.06(11) 2_556 . ?
O4 Cu3 Cu1 134.94(11) 2_556 7_565 ?
O4 Cu3 Cu1 45.06(11) 8_564 7_565 ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 139.30(11) 7_565 . ?
O5 Cu3 Cu1 139.31(11) . 7_565 ?
O5 Cu3 Cu1 40.69(11) 7_565 7_565 ?
O5 Cu3 Cu1 40.69(11) . . ?
O5 Cu3 O4 84.17(15) . 2_556 ?
O5 Cu3 O4 95.83(15) . 8_564 ?
O5 Cu3 O4 95.82(15) 7_565 2_556 ?
O5 Cu3 O4 84.18(15) 7_565 8_564 ?
O5 Cu3 O5 180.0 7_565 . ?
Cu2 Cl1 Cu2 180.00(3) 6_565 4_545 ?
Cs1 O1 Cs1 124.82(14) . 1_565 ?
As1 O1 Cs1 96.4(2) . . ?
As1 O1 Cs1 86.20(18) . 1_565 ?
As1 O1 Cu1 162.7(3) . . ?
Cu1 O1 Cs1 85.58(16) . 1_565 ?
Cu1 O1 Cs1 100.78(18) . . ?
As1 O2 Cs1 100.49(17) . 5_666 ?
As1 O2 Cu1 150.1(2) . 5_676 ?
As1 O2 Cu2 114.8(2) . 8_565 ?
Cu1 O2 Cs1 81.72(11) 5_676 5_666 ?
Cu2 O2 Cs1 122.69(16) 8_565 5_666 ?
Cu2 O2 Cu1 87.49(15) 8_565 5_676 ?
As1 O3 Cs1 89.58(14) . . ?
As1 O3 Cu1 132.5(2) . 5_666 ?
As1 O3 Cu2 119.4(2) . 5_666 ?
Cu1 O3 Cs1 94.11(13) 5_666 . ?
Cu1 O3 Cu2 93.57(15) 5_666 5_666 ?
Cu2 O3 Cs1 129.90(17) 5_666 . ?
As1 O4 Cs1 89.97(16) . 1_565 ?
As1 O4 Cu1 142.4(2) . 2_556 ?
As1 O4 Cu3 117.1(2) . 2_556 ?
Cu1 O4 Cs1 86.66(12) 2_556 1_565 ?
Cu3 O4 Cs1 132.85(17) 2_556 1_565 ?
Cu3 O4 Cu1 91.57(17) 2_556 2_556 ?
Cu1 O5 Cu2 100.92(17) . . ?
Cu2 O5 Cu1 109.10(18) 4 . ?
Cu2 O5 Cu2 113.20(19) 4 . ?
Cu3 O5 Cu1 99.25(18) . . ?
Cu3 O5 Cu2 121.15(19) . . ?
Cu3 O5 Cu2 111.01(18) . 4 ?

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
Cs1 As1 O1 Cs1 -124.64(15) 1_565 . . . ?
Cs1 As1 O1 Cs1 -107.67(10) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 127.69(14) 5_666 . . . ?
Cs1 As1 O1 Cs1 124.64(15) . . . 1_565 ?
Cs1 As1 O1 Cu1 -173.5(11) . . . . ?
Cs1 As1 O1 Cu1 61.8(10) 1_565 . . . ?
Cs1 As1 O1 Cu1 -45.8(10) 5_666 . . . ?
Cs1 As1 O2 Cs1 10.7(6) . . . 5_666 ?
Cs1 As1 O2 Cs1 -107.36(10) 1_565 . . 5_666 ?
Cs1 As1 O2 Cu1 91.6(5) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 102.3(6) . . . 5_676 ?
Cs1 As1 O2 Cu1 -15.7(4) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu2 119.0(2) 1_565 . . 8_565 ?
Cs1 As1 O2 Cu2 -123.0(5) . . . 8_565 ?
Cs1 As1 O2 Cu2 -133.7(3) 5_666 . . 8_565 ?
Cs1 As1 O3 Cs1 32.5(7) 1_565 . . . ?
Cs1 As1 O3 Cs1 -111.95(6) 5_666 . . . ?
Cs1 As1 O3 Cu1 -16.8(3) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 127.7(5) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu1 95.2(3) . . . 5_666 ?
Cs1 As1 O3 Cu2 -137.0(3) . . . 5_666 ?
Cs1 As1 O3 Cu2 -104.5(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 111.0(2) 5_666 . . 5_666 ?
Cs1 As1 O4 Cs1 -109.20(7) . . . 1_565 ?
Cs1 As1 O4 Cs1 33.7(4) 5_666 . . 1_565 ?
Cs1 As1 O4 Cu1 118.2(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 -24.7(4) . . . 2_556 ?
Cs1 As1 O4 Cu1 84.5(4) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 -106.1(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 111.0(2) . . . 2_556 ?
Cs1 As1 O4 Cu3 -139.8(3) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 107.72(10) 5_666 . . 1_565 ?
Cs1 Cu1 O1 Cs1 124.63(16) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 -127.65(15) 5_666 . . . ?
Cs1 Cu1 O1 Cs1 -124.63(15) . . . 1_565 ?
Cs1 Cu1 O1 As1 173.4(11) . . . . ?
Cs1 Cu1 O1 As1 -61.9(10) 1_565 . . . ?
Cs1 Cu1 O1 As1 45.8(10) 5_666 . . . ?
Cu1 Cu3 O5 Cu1 180.000(1) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 -71.2(3) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 -114.7(2) . . . 4 ?
Cu1 Cu3 O5 Cu2 65.3(2) 7_565 . . 4 ?
Cu1 Cu3 O5 Cu2 108.8(3) . . . . ?
Cu2 Cu1 O1 Cs1 -67.8(3) . . . . ?
Cu2 Cu1 O1 Cs1 167.57(15) . . . 1_565 ?
Cu2 Cu1 O1 As1 105.6(10) . . . . ?
Cu3 Cu1 O1 Cs1 -69.3(2) . . . 1_565 ?
Cu3 Cu1 O1 Cs1 55.4(3) . . . . ?
Cu3 Cu1 O1 As1 -131.2(9) . . . . ?
O1 As1 O2 Cs1 -45.6(2) . . . 5_666 ?
O1 As1 O2 Cu1 46.0(5) . . . 5_676 ?
O1 As1 O2 Cu2 -179.3(2) . . . 8_565 ?
O1 As1 O3 Cs1 -40.2(2) . . . . ?
O1 As1 O3 Cu1 55.0(4) . . . 5_666 ?
O1 As1 O3 Cu2 -177.2(2) . . . 5_666 ?
O1 As1 O4 Cs1 -54.2(2) . . . 1_565 ?
O1 As1 O4 Cu1 30.3(5) . . . 2_556 ?
O1 As1 O4 Cu3 166.0(2) . . . 2_556 ?
O2 As1 O1 Cs1 -69.4(2) . . . 1_565 ?
O2 As1 O1 Cs1 165.99(16) . . . . ?
O2 As1 O1 Cu1 -7.5(11) . . . . ?
O2 As1 O3 Cs1 -165.48(15) . . . . ?
O2 As1 O3 Cu1 -70.3(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.5(3) . . . 5_666 ?
O2 As1 O4 Cs1 69.98(17) . . . 1_565 ?
O2 As1 O4 Cu1 154.5(4) . . . 2_556 ?
O2 As1 O4 Cu3 -69.8(3) . . . 2_556 ?
O2 Cu1 O1 Cs1 172.57(13) 5_676 . . . ?
O2 Cu1 O1 Cs1 47.94(14) 5_676 . . 1_565 ?
O2 Cu1 O1 As1 -14.0(11) 5_676 . . . ?
O3 As1 O1 Cs1 43.0(2) . . . . ?
O3 As1 O1 Cs1 167.67(14) . . . 1_565 ?
O3 As1 O1 Cu1 -130.5(10) . . . . ?
O3 As1 O2 Cs1 76.38(18) . . . 5_666 ?
O3 As1 O2 Cu1 168.0(4) . . . 5_676 ?
O3 As1 O2 Cu2 -57.3(3) . . . 8_565 ?
O3 As1 O4 Cs1 -170.81(14) . . . 1_565 ?
O3 As1 O4 Cu1 -86.3(4) . . . 2_556 ?
O3 As1 O4 Cu3 49.4(3) . . . 2_556 ?
O3 Cu1 O1 Cs1 -77.79(17) 5_666 . . . ?
O3 Cu1 O1 Cs1 157.58(13) 5_666 . . 1_565 ?
O3 Cu1 O1 As1 95.7(10) 5_666 . . . ?
O4 As1 O1 Cs1 51.58(19) . . . 1_565 ?
O4 As1 O1 Cs1 -73.1(2) . . . . ?
O4 As1 O1 Cu1 113.4(10) . . . . ?
O4 As1 O2 Cs1 -166.01(16) . . . 5_666 ?
O4 As1 O2 Cu1 -74.4(5) . . . 5_676 ?
O4 As1 O2 Cu2 60.3(3) . . . 8_565 ?
O4 As1 O3 Cs1 76.13(16) . . . . ?
O4 As1 O3 Cu1 171.3(3) . . . 5_666 ?
O4 As1 O3 Cu2 -60.9(3) . . . 5_666 ?
O4 Cu1 O1 Cs1 -56.47(14) 2_556 . . 1_565 ?
O4 Cu1 O1 Cs1 68.16(17) 2_556 . . . ?
O4 Cu1 O1 As1 -118.4(10) 2_556 . . . ?
O4 Cu3 O5 Cu1 -166.00(17) 8_564 . . . ?
O4 Cu3 O5 Cu1 14.00(17) 2_556 . . . ?
O4 Cu3 O5 Cu2 122.8(2) 2_556 . . . ?
O4 Cu3 O5 Cu2 79.3(2) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 -100.7(2) 2_556 . . 4 ?
O4 Cu3 O5 Cu2 -57.2(2) 8_564 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.180
_oxdiff_exptl_absorpt_empirical_full_min 0.381
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.735(4) 14067 7263 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.165(2) 0 6333 nmt -0.5101 1.5289 -0.0033 -0.4821 -0.5127 -0.0008 0.0205
-0.0241 1.0000
3 0.100(3) 0 4855 nmt 0.4815 -1.5616 0.0115 -0.4919 -0.4815 -0.0036 -0.0009
0.0020 -0.9999

_twin_special_details            
;
Component 2 rotated by -120.7024° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.01 -0.00 1.00] (direct)
Component 3 rotated by 179.9820° 
around [0.95 -0.32 -0.00] (reciprocal) or [0.69 -0.73 0.01] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_22_140_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480018'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl Cs Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0149(2)
_cell_length_b                   6.19717(13)
_cell_length_c                   16.6754(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.6708(19)
_cell_angle_gamma                90
_cell_volume                     1138.21(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14437
_cell_measurement_temperature    140(4)
_cell_measurement_theta_max      37.5020
_cell_measurement_theta_min      2.4350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.388
_exptl_absorpt_correction_T_max  0.388
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0307
-4 7 14 0.0450
2 -4 20 0.0481
6 -8 1 0.0392
11 2 15 0.0439
-10 -6 -1 0.0407
7 8 6 0.0481
12 5 -3 0.0472
0 1 23 0.0502
-15 -1 1 0.0349
-1 -8 7 0.0470
9 6 -12 0.0448
15 2 6 0.0457
-13 -3 12 0.0488
-4 -8 9 0.0476
-5 4 -19 0.0403
-10 -2 -16 0.0392
-6 -8 -6 0.0373
14 -2 -10 0.0397
10 -4 13 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9991 0.9830 -0.0106 0.0062 -0.1200 0.0486
-3.8205 6.6847 14.0512 -0.5644 -0.6882 0.4559
2.1356 -4.4042 20.0021 -0.6861 0.6509 0.3248
5.8573 -8.0811 0.8873 -0.0088 0.9679 -0.2513
11.0303 2.0527 15.3990 -0.9501 -0.0085 -0.3119
-10.4357 -6.4637 -0.6310 0.5024 0.6081 0.6147
6.9209 7.5318 5.5392 -0.6015 -0.7299 -0.3249
12.1504 5.3662 -2.6730 -0.4063 -0.4907 -0.7708
-0.2971 1.4919 23.1621 -0.8750 -0.0099 0.4841
-15.3275 -1.4128 0.5393 0.4823 0.0023 0.8760
-0.6933 -8.3778 6.5847 -0.0102 0.9723 0.2337
9.2930 5.5244 -11.7402 0.0082 -0.6004 -0.7996
14.6883 1.7635 5.7256 -0.7006 -0.0049 -0.7135
-12.5103 -2.5744 12.3199 -0.0051 0.2422 0.9702
-4.1301 -7.7399 9.0051 -0.0100 0.8822 0.4709
-4.7964 4.4977 -18.7099 0.7176 -0.6800 -0.1504
-10.3373 -2.0568 -16.4594 0.9678 0.0088 0.2514
-6.1360 -7.6467 -6.4402 0.6134 0.7446 0.2633
13.6996 -1.8516 -10.1436 -0.0000 0.2786 -0.9604
10.4176 -4.1311 13.2385 -0.6979 0.6598 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.470
_diffrn_reflns_theta_min         2.443
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304464000
_diffrn_orient_matrix_UB_12      -0.0249945000
_diffrn_orient_matrix_UB_13      -0.0365566000
_diffrn_orient_matrix_UB_21      0.0103686000
_diffrn_orient_matrix_UB_22      -0.1114963000
_diffrn_orient_matrix_UB_23      0.0068861000
_diffrn_orient_matrix_UB_31      -0.0557767000
_diffrn_orient_matrix_UB_32      -0.0070594000
_diffrn_orient_matrix_UB_33      0.0206384000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4020
_reflns_number_total             4414
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+8.4119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.696(3)
 0.185(2) 0.1190(18)
2. Others
 Fixed Sof: Cs1(0.5)
;
_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
Cs1 Cs 0.2494(9) 0.21097(11) 0.4924(5) 0.0275(9) Uani 0.5 1 d . . P . .
As1 As 0.41063(4) 0.71462(7) 0.59596(2) 0.00633(9) Uani 1 1 d . . . . .
Cu1 Cu 0.40993(5) 0.73091(9) 0.38780(3) 0.00878(10) Uani 1 1 d . . . . .
Cu2 Cu 0.52869(5) 0.56029(9) 0.24437(3) 0.00926(11) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.01054(14) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0274(4) Uani 1 2 d S . P . .
O1 O 0.3987(4) 0.6890(7) 0.49751(19) 0.0203(8) Uani 1 1 d . . . . .
O2 O 0.5094(3) 0.9078(5) 0.62520(19) 0.0113(5) Uani 1 1 d . . . . .
O3 O 0.4530(3) 0.4720(5) 0.63489(18) 0.0102(5) Uani 1 1 d . . . . .
O4 O 0.2710(3) 0.7744(6) 0.63283(19) 0.0103(5) Uani 1 1 d . . . . .
O5 O 0.4164(3) 0.7766(5) 0.27522(16) 0.0069(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
Cs1 Cs1 0.255(16) 2_556 ?
Cs1 As1 3.831(6) 2_546 ?
Cs1 O1 3.389(7) . ?
Cs1 O1 3.387(7) 2_556 ?
Cs1 O1 3.628(7) 2_546 ?
Cs1 O1 3.630(6) 1_545 ?
Cs1 O2 3.546(10) 6_565 ?
Cs1 O2 3.401(10) 5_666 ?
Cs1 O3 3.461(9) 2_556 ?
Cs1 O3 3.630(9) . ?
Cs1 O4 3.585(6) 1_545 ?
Cs1 O4 3.423(6) 2_546 ?
As1 Cs1 3.831(6) 2_566 ?
As1 Cs1 4.156(10) 6_665 ?
As1 Cs1 4.067(10) 5_666 ?
As1 Cs1 3.867(5) 2_556 ?
As1 Cs1 3.941(6) 1_565 ?
As1 O1 1.653(3) . ?
As1 O2 1.686(3) . ?
As1 O3 1.701(3) . ?
As1 O4 1.704(3) . ?
Cu1 Cs1 4.123(10) 6_665 ?
Cu1 Cs1 3.885(6) 1_565 ?
Cu1 Cs1 4.188(6) 2_556 ?
Cu1 Cs1 4.001(6) 2_566 ?
Cu1 Cu2 2.9365(7) . ?
Cu1 Cu3 2.8815(5) . ?
Cu1 O1 1.853(3) . ?
Cu1 O2 2.420(3) 5_676 ?
Cu1 O3 2.004(3) 5_666 ?
Cu1 O4 2.036(3) 2_556 ?
Cu1 O5 1.901(3) . ?
Cu2 Cl1 2.7070(5) 4 ?
Cu2 O2 2.006(3) 8_564 ?
Cu2 O3 2.031(3) 5_666 ?
Cu2 O5 1.898(3) . ?
Cu2 O5 1.889(3) 4_545 ?
Cu3 Cu1 2.8815(5) 7_565 ?
Cu3 O4 1.976(3) 8_564 ?
Cu3 O4 1.976(3) 2_556 ?
Cu3 O5 1.883(3) . ?
Cu3 O5 1.883(3) 7_565 ?
Cl1 Cs1 4.049(8) 7 ?
Cl1 Cu2 2.7071(5) 4_545 ?
Cl1 Cu2 2.7071(5) 6_565 ?
O1 Cs1 3.387(7) 2_556 ?
O1 Cs1 3.628(7) 2_566 ?
O1 Cs1 3.630(6) 1_565 ?
O2 Cs1 3.546(10) 6_665 ?
O2 Cs1 3.401(10) 5_666 ?
O2 Cu1 2.420(3) 5_676 ?
O2 Cu2 2.006(3) 8_565 ?
O3 Cs1 3.461(9) 2_556 ?
O3 Cu1 2.004(3) 5_666 ?
O3 Cu2 2.031(3) 5_666 ?
O4 Cs1 3.585(6) 1_565 ?
O4 Cs1 3.423(6) 2_566 ?
O4 Cu1 2.036(3) 2_556 ?
O4 Cu3 1.976(3) 2_556 ?
O5 Cu2 1.889(3) 4 ?

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
Cs1 Cs1 As1 114(2) 2_556 2_546 ?
Cs1 Cs1 O1 87(2) 2_556 . ?
Cs1 Cs1 O1 88(2) 2_556 2_546 ?
Cs1 Cs1 O1 88(2) 2_556 1_545 ?
Cs1 Cs1 O1 88(2) 2_556 2_556 ?
Cs1 Cs1 O2 123(5) 2_556 5_666 ?
Cs1 Cs1 O2 54(4) 2_556 6_565 ?
Cs1 Cs1 O3 47(4) 2_556 . ?
Cs1 Cs1 O3 130(4) 2_556 2_556 ?
Cs1 Cs1 O4 127.7(2) 2_556 2_546 ?
Cs1 Cs1 O4 49.1(2) 2_556 1_545 ?
O1 Cs1 As1 158.8(3) . 2_546 ?
O1 Cs1 As1 25.42(6) 2_546 2_546 ?
O1 Cs1 As1 120.1(3) 2_556 2_546 ?
O1 Cs1 As1 59.99(7) 1_545 2_546 ?
O1 Cs1 O1 175.3(3) . 2_546 ?
O1 Cs1 O1 53.70(14) 2_546 1_545 ?
O1 Cs1 O1 124.0(3) . 1_545 ?
O1 Cs1 O1 57.86(14) 2_556 . ?
O1 Cs1 O1 175.4(3) 2_556 1_545 ?
O1 Cs1 O1 124.1(3) 2_556 2_546 ?
O1 Cs1 O2 79.7(2) . 5_666 ?
O1 Cs1 O2 122.1(2) . 6_565 ?
O1 Cs1 O2 126.7(2) 2_556 5_666 ?
O1 Cs1 O2 77.7(2) 2_556 6_565 ?
O1 Cs1 O3 46.74(12) 2_556 2_556 ?
O1 Cs1 O3 96.0(2) 1_545 . ?
O1 Cs1 O3 129.9(2) 2_546 . ?
O1 Cs1 O3 85.18(11) . 2_556 ?
O1 Cs1 O3 82.64(12) 2_556 . ?
O1 Cs1 O3 45.39(12) . . ?
O1 Cs1 O4 127.9(3) . 1_545 ?
O1 Cs1 O4 137.3(3) . 2_546 ?
O1 Cs1 O4 133.9(3) 2_556 2_546 ?
O1 Cs1 O4 131.0(3) 2_556 1_545 ?
O2 Cs1 As1 87.92(14) 5_666 2_546 ?
O2 Cs1 As1 74.37(16) 6_565 2_546 ?
O2 Cs1 O1 98.12(14) 6_565 1_545 ?
O2 Cs1 O1 57.58(14) 5_666 1_545 ?
O2 Cs1 O1 100.87(13) 5_666 2_546 ?
O2 Cs1 O1 56.42(15) 6_565 2_546 ?
O2 Cs1 O2 155.28(12) 5_666 6_565 ?
O2 Cs1 O3 89.6(2) 5_666 . ?
O2 Cs1 O3 104.5(2) 5_666 2_556 ?
O2 Cs1 O3 98.2(2) 6_565 . ?
O2 Cs1 O4 58.63(14) 6_565 1_545 ?
O2 Cs1 O4 61.54(14) 5_666 2_546 ?
O2 Cs1 O4 99.61(18) 5_666 1_545 ?
O3 Cs1 As1 81.34(19) 2_556 2_546 ?
O3 Cs1 As1 152.58(17) . 2_546 ?
O3 Cs1 O1 99.1(2) 2_556 2_546 ?
O3 Cs1 O1 136.0(2) 2_556 1_545 ?
O3 Cs1 O2 90.0(2) 2_556 6_565 ?
O3 Cs1 O3 125.59(10) 2_556 . ?
O3 Cs1 O4 142.3(3) 2_556 1_545 ?
O4 Cs1 As1 26.41(7) 2_546 2_546 ?
O4 Cs1 As1 70.85(8) 1_545 2_546 ?
O4 Cs1 O1 47.39(9) 1_545 2_546 ?
O4 Cs1 O1 48.43(9) 2_546 1_545 ?
O4 Cs1 O1 45.36(9) 2_546 2_546 ?
O4 Cs1 O1 44.38(9) 1_545 1_545 ?
O4 Cs1 O2 99.96(19) 2_546 6_565 ?
O4 Cs1 O3 82.68(19) 1_545 . ?
O4 Cs1 O3 141.9(3) 2_546 . ?
O4 Cs1 O3 87.6(2) 2_546 2_556 ?
O4 Cs1 O4 78.78(11) 2_546 1_545 ?
Cs1 As1 Cs1 3.3(2) 5_666 6_665 ?
Cs1 As1 Cs1 99.34(18) 2_566 6_665 ?
Cs1 As1 Cs1 107.77(17) . 6_665 ?
Cs1 As1 Cs1 99.50(17) 1_565 5_666 ?
Cs1 As1 Cs1 101.02(14) 2_566 5_666 ?
Cs1 As1 Cs1 97.67(14) 1_565 6_665 ?
Cs1 As1 Cs1 105.186(11) 2_556 1_565 ?
Cs1 As1 Cs1 111.78(17) 2_556 5_666 ?
Cs1 As1 Cs1 3.4(2) 2_566 1_565 ?
Cs1 As1 Cs1 109.90(15) . 5_666 ?
Cs1 As1 Cs1 105.193(11) 2_566 . ?
Cs1 As1 Cs1 109.79(14) 2_556 6_665 ?
Cs1 As1 Cs1 3.4(2) 2_556 . ?
Cs1 As1 Cs1 103.0(2) 1_565 . ?
Cs1 As1 Cs1 107.2(2) 2_566 2_556 ?
O1 As1 Cs1 57.5(2) . . ?
O1 As1 Cs1 60.9(2) . 2_556 ?
O1 As1 Cs1 67.01(18) . 1_565 ?
O1 As1 Cs1 70.07(19) . 6_665 ?
O1 As1 Cs1 70.40(19) . 2_566 ?
O1 As1 Cs1 73.39(19) . 5_666 ?
O1 As1 O2 113.5(2) . . ?
O1 As1 O3 108.20(18) . . ?
O1 As1 O4 108.52(18) . . ?
O2 As1 Cs1 166.65(18) . 2_556 ?
O2 As1 Cs1 57.46(13) . 6_665 ?
O2 As1 Cs1 81.86(17) . 1_565 ?
O2 As1 Cs1 55.28(13) . 5_666 ?
O2 As1 Cs1 80.40(17) . 2_566 ?
O2 As1 Cs1 165.16(18) . . ?
O2 As1 O3 110.13(16) . . ?
O2 As1 O4 108.86(16) . . ?
O3 As1 Cs1 63.50(16) . 2_556 ?
O3 As1 Cs1 65.87(15) . . ?
O3 As1 Cs1 89.34(12) . 5_666 ?
O3 As1 Cs1 168.39(18) . 2_566 ?
O3 As1 Cs1 167.86(17) . 1_565 ?
O3 As1 Cs1 90.73(13) . 6_665 ?
O3 As1 O4 107.43(16) . . ?
O4 As1 Cs1 65.43(18) . 1_565 ?
O4 As1 Cs1 160.83(12) . 6_665 ?
O4 As1 Cs1 160.92(12) . 5_666 ?
O4 As1 Cs1 84.47(19) . 2_556 ?
O4 As1 Cs1 63.32(18) . 2_566 ?
O4 As1 Cs1 85.81(18) . . ?
Cs1 Cu1 Cs1 3.3(2) 1_565 2_566 ?
Cs1 Cu1 Cs1 98.3(2) 2_566 2_556 ?
Cs1 Cu1 Cs1 106.50(16) . 6_665 ?
Cs1 Cu1 Cs1 102.2(2) 1_565 . ?
Cs1 Cu1 Cs1 97.16(18) 2_566 6_665 ?
Cs1 Cu1 Cs1 100.318(12) 2_566 . ?
Cs1 Cu1 Cs1 100.345(13) 1_565 2_556 ?
Cs1 Cu1 Cs1 3.2(2) . 2_556 ?
Cs1 Cu1 Cs1 99.13(14) 1_565 6_665 ?
Cs1 Cu1 Cs1 104.38(15) 6_665 2_556 ?
Cu2 Cu1 Cs1 88.02(12) . 6_665 ?
Cu2 Cu1 Cs1 107.74(10) . 2_556 ?
Cu2 Cu1 Cs1 148.30(10) . 1_565 ?
Cu2 Cu1 Cs1 151.26(10) . 2_566 ?
Cu2 Cu1 Cs1 105.27(10) . . ?
Cu3 Cu1 Cs1 96.27(13) . . ?
Cu3 Cu1 Cs1 92.82(13) . 1_565 ?
Cu3 Cu1 Cs1 95.75(13) . 2_566 ?
Cu3 Cu1 Cs1 99.00(13) . 2_556 ?
Cu3 Cu1 Cs1 151.24(12) . 6_665 ?
Cu3 Cu1 Cu2 68.853(14) . . ?
O1 Cu1 Cs1 68.18(17) . 1_565 ?
O1 Cu1 Cs1 70.46(18) . 6_665 ?
O1 Cu1 Cs1 52.26(18) . 2_556 ?
O1 Cu1 Cs1 64.94(17) . 2_566 ?
O1 Cu1 Cs1 55.44(18) . . ?
O1 Cu1 Cu2 142.09(13) . . ?
O1 Cu1 Cu3 138.22(13) . . ?
O1 Cu1 O2 104.30(17) . 5_676 ?
O1 Cu1 O3 99.06(15) . 5_666 ?
O1 Cu1 O4 96.25(16) . 2_556 ?
O1 Cu1 O5 178.27(16) . . ?
O2 Cu1 Cs1 61.34(13) 5_676 2_566 ?
O2 Cu1 Cs1 155.67(12) 5_676 2_556 ?
O2 Cu1 Cs1 67.96(9) 5_676 6_665 ?
O2 Cu1 Cs1 60.08(14) 5_676 1_565 ?
O2 Cu1 Cs1 158.64(13) 5_676 . ?
O2 Cu1 Cu2 95.31(8) 5_676 . ?
O2 Cu1 Cu3 96.45(8) 5_676 . ?
O3 Cu1 Cs1 85.20(15) 5_666 . ?
O3 Cu1 Cs1 153.72(17) 5_666 2_566 ?
O3 Cu1 Cs1 56.86(12) 5_666 6_665 ?
O3 Cu1 Cs1 85.87(15) 5_666 2_556 ?
O3 Cu1 Cs1 155.95(17) 5_666 1_565 ?
O3 Cu1 Cu2 43.66(9) 5_666 . ?
O3 Cu1 Cu3 109.27(9) 5_666 . ?
O3 Cu1 O2 106.58(13) 5_666 5_676 ?
O3 Cu1 O4 142.09(13) 5_666 2_556 ?
O4 Cu1 Cs1 160.19(14) 2_556 6_665 ?
O4 Cu1 Cs1 61.61(17) 2_556 1_565 ?
O4 Cu1 Cs1 63.37(17) 2_556 2_566 ?
O4 Cu1 Cs1 76.58(16) 2_556 2_556 ?
O4 Cu1 Cs1 75.42(16) 2_556 . ?
O4 Cu1 Cu2 110.76(10) 2_556 . ?
O4 Cu1 Cu3 43.27(9) 2_556 . ?
O4 Cu1 O2 102.84(13) 2_556 5_676 ?
O5 Cu1 Cs1 127.35(14) . 2_556 ?
O5 Cu1 Cs1 113.86(14) . 2_566 ?
O5 Cu1 Cs1 111.11(15) . 6_665 ?
O5 Cu1 Cs1 110.61(14) . 1_565 ?
O5 Cu1 Cs1 124.16(14) . . ?
O5 Cu1 Cu2 39.36(9) . . ?
O5 Cu1 Cu3 40.18(9) . . ?
O5 Cu1 O2 75.86(12) . 5_676 ?
O5 Cu1 O3 82.51(13) . 5_666 ?
O5 Cu1 O4 82.04(13) . 2_556 ?
Cl1 Cu2 Cu1 103.00(2) 4 . ?
O2 Cu2 Cu1 136.75(9) 8_564 . ?
O2 Cu2 Cl1 94.40(10) 8_564 4 ?
O2 Cu2 O3 179.59(13) 8_564 5_666 ?
O3 Cu2 Cu1 42.94(9) 5_666 . ?
O3 Cu2 Cl1 85.97(9) 5_666 4 ?
O5 Cu2 Cu1 39.41(8) . . ?
O5 Cu2 Cu1 128.49(9) 4_545 . ?
O5 Cu2 Cl1 96.92(9) 4_545 4 ?
O5 Cu2 Cl1 105.85(9) . 4 ?
O5 Cu2 O2 87.19(13) 4_545 8_564 ?
O5 Cu2 O2 97.87(12) . 8_564 ?
O5 Cu2 O3 81.85(12) . 5_666 ?
O5 Cu2 O3 92.95(12) 4_545 5_666 ?
O5 Cu2 O5 156.15(10) 4_545 . ?
Cu1 Cu3 Cu1 180.00(2) 7_565 . ?
O4 Cu3 Cu1 135.06(9) 2_556 7_565 ?
O4 Cu3 Cu1 44.94(9) 2_556 . ?
O4 Cu3 Cu1 135.06(9) 8_564 . ?
O4 Cu3 Cu1 44.94(9) 8_564 7_565 ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 40.63(8) 7_565 7_565 ?
O5 Cu3 Cu1 40.63(8) . . ?
O5 Cu3 Cu1 139.37(8) . 7_565 ?
O5 Cu3 Cu1 139.37(8) 7_565 . ?
O5 Cu3 O4 84.11(12) . 2_556 ?
O5 Cu3 O4 95.89(12) 7_565 2_556 ?
O5 Cu3 O4 84.11(12) 7_565 8_564 ?
O5 Cu3 O4 95.89(12) . 8_564 ?
O5 Cu3 O5 180.0 7_565 . ?
Cs1 Cl1 Cs1 180.0 . 7 ?
Cu2 Cl1 Cs1 92.78(13) 6_565 . ?
Cu2 Cl1 Cs1 87.22(13) 6_565 7 ?
Cu2 Cl1 Cs1 87.22(13) 4_545 . ?
Cu2 Cl1 Cs1 92.78(13) 4_545 7 ?
Cu2 Cl1 Cu2 180.00(2) 6_565 4_545 ?
Cs1 O1 Cs1 124.21(12) . 2_566 ?
Cs1 O1 Cs1 124.22(12) 2_556 1_565 ?
Cs1 O1 Cs1 124.1(3) 2_556 2_566 ?
Cs1 O1 Cs1 124.0(3) . 1_565 ?
Cs1 O1 Cs1 4.0(3) 2_566 1_565 ?
Cs1 O1 Cs1 4.3(3) 2_556 . ?
As1 O1 Cs1 93.9(2) . 2_556 ?
As1 O1 Cs1 98.2(2) . . ?
As1 O1 Cs1 84.2(2) . 2_566 ?
As1 O1 Cs1 88.2(2) . 1_565 ?
As1 O1 Cu1 164.0(3) . . ?
Cu1 O1 Cs1 83.52(19) . 1_565 ?
Cu1 O1 Cs1 87.49(19) . 2_566 ?
Cu1 O1 Cs1 102.1(2) . 2_556 ?
Cu1 O1 Cs1 97.8(2) . . ?
Cs1 O2 Cs1 3.5(3) 5_666 6_665 ?
As1 O2 Cs1 98.92(16) . 6_665 ?
As1 O2 Cs1 100.68(17) . 5_666 ?
As1 O2 Cu1 150.20(18) . 5_676 ?
As1 O2 Cu2 114.66(17) . 8_565 ?
Cu1 O2 Cs1 81.88(9) 5_676 6_665 ?
Cu1 O2 Cs1 81.85(10) 5_676 5_666 ?
Cu2 O2 Cs1 121.2(2) 8_565 5_666 ?
Cu2 O2 Cs1 124.6(2) 8_565 6_665 ?
Cu2 O2 Cu1 87.86(12) 8_565 5_676 ?
Cs1 O3 Cs1 3.1(3) 2_556 . ?
As1 O3 Cs1 88.81(13) . . ?
As1 O3 Cs1 90.41(14) . 2_556 ?
As1 O3 Cu1 133.37(18) . 5_666 ?
As1 O3 Cu2 119.27(17) . 5_666 ?
Cu1 O3 Cs1 93.32(16) 5_666 . ?
Cu1 O3 Cs1 94.14(17) 5_666 2_556 ?
Cu1 O3 Cu2 93.40(13) 5_666 5_666 ?
Cu2 O3 Cs1 131.19(18) 5_666 . ?
Cu2 O3 Cs1 128.12(18) 5_666 2_556 ?
Cs1 O4 Cs1 3.2(2) 2_566 1_565 ?
As1 O4 Cs1 89.0(2) . 1_565 ?
As1 O4 Cs1 90.3(2) . 2_566 ?
As1 O4 Cu1 142.75(19) . 2_556 ?
As1 O4 Cu3 117.18(17) . 2_556 ?
Cu1 O4 Cs1 86.11(19) 2_556 1_565 ?
Cu1 O4 Cs1 86.8(2) 2_556 2_566 ?
Cu3 O4 Cs1 131.00(18) 2_556 2_566 ?
Cu3 O4 Cs1 134.13(17) 2_556 1_565 ?
Cu3 O4 Cu1 91.79(13) 2_556 2_556 ?
Cu2 O5 Cu1 101.23(13) . . ?
Cu2 O5 Cu1 108.97(14) 4 . ?
Cu2 O5 Cu2 113.55(15) 4 . ?
Cu3 O5 Cu1 99.18(14) . . ?
Cu3 O5 Cu2 110.81(15) . 4 ?
Cu3 O5 Cu2 120.88(15) . . ?

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
Cs1 As1 O1 Cs1 -123.9(3) 2_566 . . 2_556 ?
Cs1 As1 O1 Cs1 124.1(3) . . . 1_565 ?
Cs1 As1 O1 Cs1 -108.55(16) 5_666 . . 2_566 ?
Cs1 As1 O1 Cs1 -124.18(12) 1_565 . . 2_556 ?
Cs1 As1 O1 Cs1 123.9(3) 2_556 . . 2_566 ?
Cs1 As1 O1 Cs1 -0.1(3) . . . 2_556 ?
Cs1 As1 O1 Cs1 0.3(3) 2_566 . . 1_565 ?
Cs1 As1 O1 Cs1 127.5(2) 5_666 . . 2_556 ?
Cs1 As1 O1 Cs1 -107.94(16) 6_665 . . 1_565 ?
Cs1 As1 O1 Cs1 127.88(18) 6_665 . . 2_556 ?
Cs1 As1 O1 Cs1 123.81(13) . . . 2_566 ?
Cs1 As1 O1 Cs1 -123.81(13) 2_566 . . . ?
Cs1 As1 O1 Cs1 -108.2(2) 6_665 . . 2_566 ?
Cs1 As1 O1 Cs1 0.1(3) 2_556 . . . ?
Cs1 As1 O1 Cs1 124.18(12) 2_556 . . 1_565 ?
Cs1 As1 O1 Cs1 -124.1(3) 1_565 . . . ?
Cs1 As1 O1 Cs1 -108.28(19) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 127.65(18) 5_666 . . . ?
Cs1 As1 O1 Cs1 128.0(2) 6_665 . . . ?
Cs1 As1 O1 Cs1 -0.3(3) 1_565 . . 2_566 ?
Cs1 As1 O1 Cu1 -177.2(10) 2_556 . . . ?
Cs1 As1 O1 Cu1 58.9(9) 2_566 . . . ?
Cs1 As1 O1 Cu1 -49.6(9) 5_666 . . . ?
Cs1 As1 O1 Cu1 58.7(9) 1_565 . . . ?
Cs1 As1 O1 Cu1 -177.3(10) . . . . ?
Cs1 As1 O1 Cu1 -49.3(9) 6_665 . . . ?
Cs1 As1 O2 Cs1 18.3(8) 2_556 . . 6_665 ?
Cs1 As1 O2 Cs1 -3.0(2) 6_665 . . 5_666 ?
Cs1 As1 O2 Cs1 2.9(7) . . . 5_666 ?
Cs1 As1 O2 Cs1 3.0(2) 5_666 . . 6_665 ?
Cs1 As1 O2 Cs1 -107.65(17) 2_566 . . 6_665 ?
Cs1 As1 O2 Cs1 -107.58(17) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 5.9(6) . . . 6_665 ?
Cs1 As1 O2 Cs1 -110.7(2) 2_566 . . 5_666 ?
Cs1 As1 O2 Cs1 15.3(7) 2_556 . . 5_666 ?
Cs1 As1 O2 Cs1 -104.5(2) 1_565 . . 6_665 ?
Cs1 As1 O2 Cu1 92.2(4) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 95.1(7) . . . 5_676 ?
Cs1 As1 O2 Cu1 107.6(7) 2_556 . . 5_676 ?
Cs1 As1 O2 Cu1 89.2(4) 6_665 . . 5_676 ?
Cs1 As1 O2 Cu1 -18.4(4) 2_566 . . 5_676 ?
Cs1 As1 O2 Cu1 -15.3(4) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu2 -131.8(3) 5_666 . . 8_565 ?
Cs1 As1 O2 Cu2 120.6(2) 1_565 . . 8_565 ?
Cs1 As1 O2 Cu2 -116.5(6) 2_556 . . 8_565 ?
Cs1 As1 O2 Cu2 -134.8(2) 6_665 . . 8_565 ?
Cs1 As1 O2 Cu2 117.5(2) 2_566 . . 8_565 ?
Cs1 As1 O2 Cu2 -128.9(5) . . . 8_565 ?
Cs1 As1 O3 Cs1 24.8(7) 1_565 . . . ?
Cs1 As1 O3 Cs1 41.1(9) 2_566 . . . ?
Cs1 As1 O3 Cs1 -111.84(18) 6_665 . . 2_556 ?
Cs1 As1 O3 Cs1 2.6(3) 2_556 . . . ?
Cs1 As1 O3 Cs1 38.5(7) 2_566 . . 2_556 ?
Cs1 As1 O3 Cs1 -109.2(2) 6_665 . . . ?
Cs1 As1 O3 Cs1 -112.21(17) 5_666 . . . ?
Cs1 As1 O3 Cs1 22.1(9) 1_565 . . 2_556 ?
Cs1 As1 O3 Cs1 -2.6(3) . . . 2_556 ?
Cs1 As1 O3 Cs1 -114.9(2) 5_666 . . 2_556 ?
Cs1 As1 O3 Cu1 134.6(7) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu1 -18.8(3) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 93.4(3) . . . 5_666 ?
Cs1 As1 O3 Cu1 96.1(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu1 118.2(7) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu1 -15.8(2) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 109.8(2) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -138.0(3) . . . 5_666 ?
Cs1 As1 O3 Cu2 -135.4(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu2 112.8(2) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -96.9(8) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu2 -113.2(7) 1_565 . . 5_666 ?
Cs1 As1 O4 Cs1 39.9(6) 5_666 . . 1_565 ?
Cs1 As1 O4 Cs1 26.8(6) 6_665 . . 2_566 ?
Cs1 As1 O4 Cs1 -109.32(7) . . . 2_566 ?
Cs1 As1 O4 Cs1 29.8(4) 6_665 . . 1_565 ?
Cs1 As1 O4 Cs1 -2.9(2) 1_565 . . 2_566 ?
Cs1 As1 O4 Cs1 -106.4(2) . . . 1_565 ?
Cs1 As1 O4 Cs1 37.0(4) 5_666 . . 2_566 ?
Cs1 As1 O4 Cs1 2.9(2) 2_566 . . 1_565 ?
Cs1 As1 O4 Cs1 -112.4(2) 2_556 . . 2_566 ?
Cs1 As1 O4 Cs1 -109.49(7) 2_556 . . 1_565 ?
Cs1 As1 O4 Cu1 85.1(3) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu1 82.2(3) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu1 122.1(5) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 111.9(5) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu1 -24.2(3) . . . 2_556 ?
Cs1 As1 O4 Cu1 -27.3(3) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 -137.7(2) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu3 113.0(2) . . . 2_556 ?
Cs1 As1 O4 Cu3 -100.7(5) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 -140.7(2) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 -110.9(5) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 109.8(2) 2_556 . . 2_556 ?
Cs1 Cu1 O1 Cs1 123.67(13) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -124.20(13) . . . 2_566 ?
Cs1 Cu1 O1 Cs1 -123.5(3) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 124.4(3) 2_566 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -124.4(3) 2_556 . . 2_566 ?
Cs1 Cu1 O1 Cs1 0.2(3) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 -123.67(13) 2_556 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -127.45(19) 6_665 . . 2_556 ?
Cs1 Cu1 O1 Cs1 108.2(2) 6_665 . . 2_566 ?
Cs1 Cu1 O1 Cs1 123.5(3) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 0.7(3) 2_566 . . 1_565 ?
Cs1 Cu1 O1 Cs1 124.20(13) 2_566 . . . ?
Cs1 Cu1 O1 Cs1 108.87(15) 6_665 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -0.2(3) 2_556 . . . ?
Cs1 Cu1 O1 Cs1 -0.7(3) 1_565 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -127.6(2) 6_665 . . . ?
Cs1 Cu1 O1 As1 -59.2(9) 1_565 . . . ?
Cs1 Cu1 O1 As1 49.6(9) 6_665 . . . ?
Cs1 Cu1 O1 As1 177.1(11) 2_556 . . . ?
Cs1 Cu1 O1 As1 -58.5(9) 2_566 . . . ?
Cs1 Cu1 O1 As1 177.3(10) . . . . ?
Cu1 Cu2 O5 Cu2 116.6(2) . . . 4 ?
Cu1 Cu2 O5 Cu3 -108.0(2) . . . . ?
Cu1 Cu3 O5 Cu1 180.000(0) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 109.1(2) . . . . ?
Cu1 Cu3 O5 Cu2 -114.44(19) . . . 4 ?
Cu1 Cu3 O5 Cu2 -70.9(2) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 65.56(19) 7_565 . . 4 ?
Cu2 Cu1 O1 Cs1 -68.5(3) . . . 2_556 ?
Cu2 Cu1 O1 Cs1 167.8(2) . . . 1_565 ?
Cu2 Cu1 O1 Cs1 -68.7(3) . . . . ?
Cu2 Cu1 O1 Cs1 167.15(19) . . . 2_566 ?
Cu2 Cu1 O1 As1 108.6(9) . . . . ?
Cu3 Cu1 O1 Cs1 55.1(3) . . . . ?
Cu3 Cu1 O1 Cs1 55.3(3) . . . 2_556 ?
Cu3 Cu1 O1 Cs1 -68.4(2) . . . 1_565 ?
Cu3 Cu1 O1 Cs1 -69.1(2) . . . 2_566 ?
Cu3 Cu1 O1 As1 -127.6(9) . . . . ?
Cl1 Cu2 O5 Cu1 -91.31(11) 4 . . . ?
Cl1 Cu2 O5 Cu2 25.32(15) 4 . . 4 ?
Cl1 Cu2 O5 Cu3 160.73(13) 4 . . . ?
O1 As1 O2 Cs1 -44.1(2) . . . 6_665 ?
O1 As1 O2 Cs1 -47.1(2) . . . 5_666 ?
O1 As1 O2 Cu1 45.2(4) . . . 5_676 ?
O1 As1 O2 Cu2 -178.86(19) . . . 8_565 ?
O1 As1 O3 Cs1 -42.6(2) . . . 2_556 ?
O1 As1 O3 Cs1 -40.0(2) . . . . ?
O1 As1 O3 Cu1 53.5(3) . . . 5_666 ?
O1 As1 O3 Cu2 -178.0(2) . . . 5_666 ?
O1 As1 O4 Cs1 -55.6(2) . . . 2_566 ?
O1 As1 O4 Cs1 -52.7(2) . . . 1_565 ?
O1 As1 O4 Cu1 29.5(4) . . . 2_556 ?
O1 As1 O4 Cu3 166.6(2) . . . 2_556 ?
O2 As1 O1 Cs1 -69.6(2) . . . 2_566 ?
O2 As1 O1 Cs1 -69.4(2) . . . 1_565 ?
O2 As1 O1 Cs1 166.6(2) . . . . ?
O2 As1 O1 Cs1 166.5(2) . . . 2_556 ?
O2 As1 O1 Cu1 -10.7(10) . . . . ?
O2 As1 O3 Cs1 -164.56(19) . . . . ?
O2 As1 O3 Cs1 -167.2(2) . . . 2_556 ?
O2 As1 O3 Cu1 -71.1(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.4(2) . . . 5_666 ?
O2 As1 O4 Cs1 68.36(18) . . . 2_566 ?
O2 As1 O4 Cs1 71.30(17) . . . 1_565 ?
O2 As1 O4 Cu1 153.5(3) . . . 2_556 ?
O2 As1 O4 Cu3 -69.4(2) . . . 2_556 ?
O2 Cu1 O1 Cs1 48.97(19) 5_676 . . 1_565 ?
O2 Cu1 O1 Cs1 172.48(18) 5_676 . . . ?
O2 Cu1 O1 Cs1 172.64(19) 5_676 . . 2_556 ?
O2 Cu1 O1 Cs1 48.28(19) 5_676 . . 2_566 ?
O2 Cu1 O1 As1 -10.3(10) 5_676 . . . ?
O2 Cu2 O5 Cu1 171.82(14) 8_564 . . . ?
O2 Cu2 O5 Cu2 -71.56(16) 8_564 . . 4 ?
O2 Cu2 O5 Cu3 63.86(18) 8_564 . . . ?
O3 As1 O1 Cs1 168.08(19) . . . 1_565 ?
O3 As1 O1 Cs1 43.9(2) . . . 2_556 ?
O3 As1 O1 Cs1 167.81(19) . . . 2_566 ?
O3 As1 O1 Cs1 44.0(2) . . . . ?
O3 As1 O1 Cu1 -133.3(9) . . . . ?
O3 As1 O2 Cs1 74.40(18) . . . 5_666 ?
O3 As1 O2 Cs1 77.43(18) . . . 6_665 ?
O3 As1 O2 Cu1 166.6(3) . . . 5_676 ?
O3 As1 O2 Cu2 -57.4(2) . . . 8_565 ?
O3 As1 O4 Cs1 -169.47(16) . . . 1_565 ?
O3 As1 O4 Cs1 -172.41(17) . . . 2_566 ?
O3 As1 O4 Cu1 -87.3(3) . . . 2_556 ?
O3 As1 O4 Cu3 49.9(2) . . . 2_556 ?
O3 Cu1 O1 Cs1 -77.7(2) 5_666 . . . ?
O3 Cu1 O1 Cs1 -77.5(2) 5_666 . . 2_556 ?
O3 Cu1 O1 Cs1 158.78(18) 5_666 . . 1_565 ?
O3 Cu1 O1 Cs1 158.09(18) 5_666 . . 2_566 ?
O3 Cu1 O1 As1 99.6(10) 5_666 . . . ?
O3 Cu2 O5 Cu1 -7.88(14) 5_666 . . . ?
O3 Cu2 O5 Cu2 108.74(16) 5_666 . . 4 ?
O3 Cu2 O5 Cu3 -115.84(18) 5_666 . . . ?
O4 As1 O1 Cs1 51.5(2) . . . 2_566 ?
O4 As1 O1 Cs1 -72.4(2) . . . 2_556 ?
O4 As1 O1 Cs1 -72.3(2) . . . . ?
O4 As1 O1 Cs1 51.8(2) . . . 1_565 ?
O4 As1 O1 Cu1 110.5(9) . . . . ?
O4 As1 O2 Cs1 -165.03(17) . . . 6_665 ?
O4 As1 O2 Cs1 -168.06(17) . . . 5_666 ?
O4 As1 O2 Cu1 -75.8(4) . . . 5_676 ?
O4 As1 O2 Cu2 60.2(2) . . . 8_565 ?
O4 As1 O3 Cs1 74.4(2) . . . 2_556 ?
O4 As1 O3 Cs1 77.0(2) . . . . ?
O4 As1 O3 Cu1 170.5(2) . . . 5_666 ?
O4 As1 O3 Cu2 -61.0(2) . . . 5_666 ?
O4 Cu1 O1 Cs1 -56.01(19) 2_556 . . 1_565 ?
O4 Cu1 O1 Cs1 67.7(2) 2_556 . . 2_556 ?
O4 Cu1 O1 Cs1 67.5(2) 2_556 . . . ?
O4 Cu1 O1 Cs1 -56.71(19) 2_556 . . 2_566 ?
O4 Cu1 O1 As1 -115.2(9) 2_556 . . . ?
O4 Cu3 O5 Cu1 13.44(14) 2_556 . . . ?
O4 Cu3 O5 Cu1 -166.56(14) 8_564 . . . ?
O4 Cu3 O5 Cu2 79.00(16) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 -57.50(18) 8_564 . . . ?
O4 Cu3 O5 Cu2 122.50(18) 2_556 . . . ?
O4 Cu3 O5 Cu2 -101.00(16) 2_556 . . 4 ?
O5 Cu2 O5 Cu1 70.85(11) 4_545 . . . ?
O5 Cu2 O5 Cu2 -172.52(17) 4_545 . . 4 ?
O5 Cu2 O5 Cu3 -37.10(17) 4_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.862
_oxdiff_exptl_absorpt_empirical_full_min 0.295
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.696(3) 14365 7207 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.185(2) 0 4610 nmt -0.4850 1.5553 -0.0116 -0.4917 -0.4842 -0.0026 0.0058
0.0015 1.0001
3 0.1190(18) 0 4873 nmt -0.4827 -1.5570 -0.0111 0.4927 -0.4825 0.0036 0.0010
0.0017 0.9999

_twin_special_details            
;
Component 2 rotated by -119.0095° 
around [-0.01 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
Component 3 rotated by 118.8678° 
around [-0.01 -0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_21_160_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480020'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl Cs Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0138(2)
_cell_length_b                   6.20157(14)
_cell_length_c                   16.6789(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.662(2)
_cell_angle_gamma                90
_cell_volume                     1139.15(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14276
_cell_measurement_temperature    160(3)
_cell_measurement_theta_max      37.4820
_cell_measurement_theta_min      2.4190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.373
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0307
4 7 -14 0.0450
-2 -4 -20 0.0481
-6 -8 -1 0.0392
-11 2 -15 0.0439
10 -6 1 0.0407
-7 8 -6 0.0481
-12 5 3 0.0472
0 1 -23 0.0502
15 -1 -1 0.0349
1 -8 -7 0.0470
-9 6 12 0.0448
-15 2 -6 0.0457
13 -3 -12 0.0488
4 -8 -9 0.0476
5 5 19 0.0403
10 -2 16 0.0392
6 -8 6 0.0373
-14 -2 10 0.0397
-10 -4 -13 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9995 0.9836 0.0101 0.0062 -0.1200 0.0486
3.8156 6.6894 -14.0546 -0.5644 -0.6882 0.4559
-2.1488 -4.4071 -20.0040 -0.6861 0.6509 0.3248
-5.8614 -8.0864 -0.8848 -0.0088 0.9679 -0.2513
-11.0373 2.0566 -15.3940 -0.9501 -0.0085 -0.3119
10.4323 -6.4708 0.6239 0.5024 0.6081 0.6147
-6.9199 7.5391 -5.5348 -0.6015 -0.7299 -0.3249
-12.1455 5.3727 2.6814 -0.4063 -0.4907 -0.7708
0.2847 1.4933 -23.1652 -0.8750 -0.0099 0.4841
15.3256 -1.4168 -0.5490 0.4823 0.0023 0.8760
0.6854 -8.3845 -6.5870 -0.0102 0.9723 0.2337
-9.2831 5.5305 11.7481 0.0082 -0.6004 -0.7996
-14.6897 1.7678 -5.7171 -0.7006 -0.0049 -0.7135
12.5014 -2.5788 -12.3295 -0.0051 0.2422 0.9702
4.1210 -7.7467 -9.0097 -0.0100 0.8822 0.4709
4.8089 4.5001 18.7099 0.7176 -0.6800 -0.1504
10.3449 -2.0606 16.4550 0.9678 0.0088 0.2514
6.1355 -7.6540 6.4364 0.6134 0.7446 0.2633
-13.6939 -1.8505 10.1531 -0.0000 0.2786 -0.9604
-10.4265 -4.1322 -13.2343 -0.6979 0.6598 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4470
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.556
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304659000
_diffrn_orient_matrix_UB_12      -0.0249938000
_diffrn_orient_matrix_UB_13      0.0365344000
_diffrn_orient_matrix_UB_21      -0.0103950000
_diffrn_orient_matrix_UB_22      -0.1114025000
_diffrn_orient_matrix_UB_23      -0.0068803000
_diffrn_orient_matrix_UB_31      0.0557661000
_diffrn_orient_matrix_UB_32      -0.0070785000
_diffrn_orient_matrix_UB_33      -0.0206672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4048
_reflns_number_total             4470
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.397
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.375
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+7.3798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.701(3)
 0.1836(19) 0.1156(18)
2. Others
 Fixed Sof: Cs1(0.5)
;
_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
Cs1 Cs 0.2491(7) 0.21173(11) 0.4912(3) 0.0295(7) Uani 0.5 1 d . . P . .
As1 As 0.41078(4) 0.71571(7) 0.59602(2) 0.00684(9) Uani 1 1 d . . . . .
Cu1 Cu 0.41010(5) 0.73143(9) 0.38785(3) 0.00968(10) Uani 1 1 d . . . . .
Cu2 Cu 0.52816(5) 0.55904(8) 0.24449(3) 0.01009(11) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.01166(14) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0290(4) Uani 1 2 d S . P . .
O1 O 0.3988(4) 0.6907(7) 0.49767(19) 0.0221(8) Uani 1 1 d . . . . .
O2 O 0.5090(3) 0.9087(5) 0.62544(18) 0.0120(5) Uani 1 1 d . . . . .
O3 O 0.4537(3) 0.4735(5) 0.63495(18) 0.0111(5) Uani 1 1 d . . . . .
O4 O 0.2712(3) 0.7742(6) 0.63290(19) 0.0113(5) Uani 1 1 d . . . . .
O5 O 0.4164(3) 0.7756(5) 0.27523(16) 0.0074(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
Cs1 Cs1 0.293(11) 2_556 ?
Cs1 As1 3.824(4) 2_546 ?
Cs1 O1 3.398(6) . ?
Cs1 O1 3.393(6) 2_556 ?
Cs1 O1 3.624(6) 2_546 ?
Cs1 O1 3.629(6) 1_545 ?
Cs1 O2 3.563(8) 6_565 ?
Cs1 O2 3.400(8) 5_666 ?
Cs1 O3 3.456(7) 2_556 ?
Cs1 O3 3.652(7) . ?
Cs1 O4 3.604(5) 1_545 ?
Cs1 O4 3.419(5) 2_546 ?
As1 Cs1 3.824(4) 2_566 ?
As1 Cs1 4.158(8) 6_665 ?
As1 Cs1 4.060(8) 5_666 ?
As1 Cs1 3.864(4) 2_556 ?
As1 Cs1 3.952(4) 1_565 ?
As1 O1 1.651(3) . ?
As1 O2 1.683(3) . ?
As1 O3 1.702(3) . ?
As1 O4 1.701(3) . ?
Cu1 Cs1 4.109(8) 6_665 ?
Cu1 Cs1 3.881(4) 1_565 ?
Cu1 Cs1 4.196(4) 2_556 ?
Cu1 Cs1 4.012(5) 2_566 ?
Cu1 Cu2 2.9364(7) . ?
Cu1 Cu3 2.8836(5) . ?
Cu1 O1 1.855(3) . ?
Cu1 O2 2.414(3) 5_676 ?
Cu1 O3 2.006(3) 5_666 ?
Cu1 O4 2.040(3) 2_556 ?
Cu1 O5 1.900(3) . ?
Cu2 Cl1 2.7158(5) 4 ?
Cu2 O2 2.004(3) 8_564 ?
Cu2 O3 2.028(3) 5_666 ?
Cu2 O5 1.896(3) . ?
Cu2 O5 1.891(3) 4_545 ?
Cu3 Cu1 2.8835(5) 7_565 ?
Cu3 O4 1.975(3) 8_564 ?
Cu3 O4 1.975(3) 2_556 ?
Cu3 O5 1.882(3) 7_565 ?
Cu3 O5 1.882(3) . ?
Cl1 Cs1 4.031(6) 7 ?
Cl1 Cu2 2.7158(5) 4_545 ?
Cl1 Cu2 2.7158(5) 6_565 ?
O1 Cs1 3.393(6) 2_556 ?
O1 Cs1 3.624(6) 2_566 ?
O1 Cs1 3.629(6) 1_565 ?
O2 Cs1 3.563(8) 6_665 ?
O2 Cs1 3.400(8) 5_666 ?
O2 Cu1 2.414(3) 5_676 ?
O2 Cu2 2.004(3) 8_565 ?
O3 Cs1 3.456(7) 2_556 ?
O3 Cu1 2.006(3) 5_666 ?
O3 Cu2 2.028(3) 5_666 ?
O4 Cs1 3.604(5) 1_565 ?
O4 Cs1 3.419(5) 2_566 ?
O4 Cu1 2.040(3) 2_556 ?
O4 Cu3 1.975(3) 2_556 ?
O5 Cu2 1.891(3) 4 ?

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
Cs1 Cs1 As1 114.0(15) 2_556 2_546 ?
Cs1 Cs1 O1 86.6(15) 2_556 . ?
Cs1 Cs1 O1 88.6(15) 2_556 2_546 ?
Cs1 Cs1 O1 86.8(14) 2_556 1_545 ?
Cs1 Cs1 O1 88.5(15) 2_556 2_556 ?
Cs1 Cs1 O2 122(3) 2_556 5_666 ?
Cs1 Cs1 O2 54(3) 2_556 6_565 ?
Cs1 Cs1 O3 46(2) 2_556 . ?
Cs1 Cs1 O3 130(3) 2_556 2_556 ?
Cs1 Cs1 O4 127.44(14) 2_556 2_546 ?
Cs1 Cs1 O4 48.86(14) 2_556 1_545 ?
O1 Cs1 As1 159.43(18) . 2_546 ?
O1 Cs1 As1 25.44(6) 2_546 2_546 ?
O1 Cs1 As1 120.4(2) 2_556 2_546 ?
O1 Cs1 As1 60.13(7) 1_545 2_546 ?
O1 Cs1 O1 174.76(19) . 2_546 ?
O1 Cs1 O1 53.76(14) 2_546 1_545 ?
O1 Cs1 O1 123.9(3) . 1_545 ?
O1 Cs1 O1 57.74(14) 2_556 . ?
O1 Cs1 O1 174.88(19) 2_556 1_545 ?
O1 Cs1 O1 124.2(3) 2_556 2_546 ?
O1 Cs1 O2 80.03(18) . 5_666 ?
O1 Cs1 O2 121.78(15) . 6_565 ?
O1 Cs1 O2 127.09(16) 2_556 5_666 ?
O1 Cs1 O2 77.83(17) 2_556 6_565 ?
O1 Cs1 O3 46.76(10) 2_556 2_556 ?
O1 Cs1 O3 95.71(18) 1_545 . ?
O1 Cs1 O3 129.58(15) 2_546 . ?
O1 Cs1 O3 85.34(10) . 2_556 ?
O1 Cs1 O3 82.42(10) 2_556 . ?
O1 Cs1 O3 45.19(10) . . ?
O1 Cs1 O4 127.5(2) . 1_545 ?
O1 Cs1 O4 137.8(2) . 2_546 ?
O1 Cs1 O4 134.4(2) 2_556 2_546 ?
O1 Cs1 O4 130.7(2) 2_556 1_545 ?
O2 Cs1 As1 88.04(10) 5_666 2_546 ?
O2 Cs1 As1 74.26(13) 6_565 2_546 ?
O2 Cs1 O1 97.76(12) 6_565 1_545 ?
O2 Cs1 O1 57.49(12) 5_666 1_545 ?
O2 Cs1 O1 100.88(11) 5_666 2_546 ?
O2 Cs1 O1 56.22(12) 6_565 2_546 ?
O2 Cs1 O2 154.89(11) 5_666 6_565 ?
O2 Cs1 O3 89.5(2) 5_666 . ?
O2 Cs1 O3 105.05(16) 5_666 2_556 ?
O2 Cs1 O3 97.91(15) 6_565 . ?
O2 Cs1 O4 58.36(11) 6_565 1_545 ?
O2 Cs1 O4 61.65(12) 5_666 2_546 ?
O2 Cs1 O4 99.34(15) 5_666 1_545 ?
O3 Cs1 As1 81.64(15) 2_556 2_546 ?
O3 Cs1 As1 152.30(13) . 2_546 ?
O3 Cs1 O1 99.3(2) 2_556 2_546 ?
O3 Cs1 O1 136.59(16) 2_556 1_545 ?
O3 Cs1 O2 90.1(2) 2_556 6_565 ?
O3 Cs1 O3 125.49(10) 2_556 . ?
O3 Cs1 O4 142.3(2) 2_556 1_545 ?
O4 Cs1 As1 26.42(6) 2_546 2_546 ?
O4 Cs1 As1 70.81(7) 1_545 2_546 ?
O4 Cs1 O1 47.34(8) 1_545 2_546 ?
O4 Cs1 O1 48.52(8) 2_546 1_545 ?
O4 Cs1 O1 45.33(9) 2_546 2_546 ?
O4 Cs1 O1 44.19(8) 1_545 1_545 ?
O4 Cs1 O2 99.81(15) 2_546 6_565 ?
O4 Cs1 O3 82.40(14) 1_545 . ?
O4 Cs1 O3 141.8(2) 2_546 . ?
O4 Cs1 O3 88.09(16) 2_546 2_556 ?
O4 Cs1 O4 78.64(11) 2_546 1_545 ?
Cs1 As1 Cs1 111.90(12) 2_556 5_666 ?
Cs1 As1 Cs1 3.84(16) 5_666 6_665 ?
Cs1 As1 Cs1 3.88(15) 2_566 1_565 ?
Cs1 As1 Cs1 109.81(12) . 5_666 ?
Cs1 As1 Cs1 109.63(11) 2_556 6_665 ?
Cs1 As1 Cs1 107.36(12) . 6_665 ?
Cs1 As1 Cs1 105.191(10) 2_556 1_565 ?
Cs1 As1 Cs1 99.69(14) 1_565 5_666 ?
Cs1 As1 Cs1 105.201(10) 2_566 . ?
Cs1 As1 Cs1 99.43(14) 2_566 6_665 ?
Cs1 As1 Cs1 3.85(15) 2_556 . ?
Cs1 As1 Cs1 97.55(10) 1_565 6_665 ?
Cs1 As1 Cs1 102.68(15) 1_565 . ?
Cs1 As1 Cs1 101.37(11) 2_566 5_666 ?
Cs1 As1 Cs1 107.55(17) 2_566 2_556 ?
O1 As1 Cs1 57.40(18) . . ?
O1 As1 Cs1 69.79(17) . 6_665 ?
O1 As1 Cs1 61.24(18) . 2_556 ?
O1 As1 Cs1 70.51(17) . 2_566 ?
O1 As1 Cs1 66.64(17) . 1_565 ?
O1 As1 Cs1 73.61(17) . 5_666 ?
O1 As1 O2 113.6(2) . . ?
O1 As1 O3 108.34(18) . . ?
O1 As1 O4 108.48(18) . . ?
O2 As1 Cs1 166.87(16) . 2_556 ?
O2 As1 Cs1 81.98(14) . 1_565 ?
O2 As1 Cs1 80.25(15) . 2_566 ?
O2 As1 Cs1 55.44(12) . 5_666 ?
O2 As1 Cs1 57.94(12) . 6_665 ?
O2 As1 Cs1 165.24(16) . . ?
O2 As1 O3 109.98(16) . . ?
O2 As1 O4 108.88(16) . . ?
O3 As1 Cs1 63.44(13) . 2_556 ?
O3 As1 Cs1 90.55(12) . 6_665 ?
O3 As1 Cs1 167.93(15) . 1_565 ?
O3 As1 Cs1 88.92(11) . 5_666 ?
O3 As1 Cs1 168.59(16) . 2_566 ?
O3 As1 Cs1 66.19(13) . . ?
O4 As1 Cs1 161.19(12) . 6_665 ?
O4 As1 Cs1 85.68(16) . . ?
O4 As1 Cs1 65.76(16) . 1_565 ?
O4 As1 Cs1 63.40(16) . 2_566 ?
O4 As1 Cs1 84.20(16) . 2_556 ?
O4 As1 Cs1 161.32(12) . 5_666 ?
O4 As1 O3 107.36(16) . . ?
Cs1 Cu1 Cs1 106.75(11) . 6_665 ?
Cs1 Cu1 Cs1 99.52(10) 1_565 6_665 ?
Cs1 Cu1 Cs1 3.80(15) 1_565 2_566 ?
Cs1 Cu1 Cs1 104.29(11) 6_665 2_556 ?
Cs1 Cu1 Cs1 3.67(15) . 2_556 ?
Cs1 Cu1 Cs1 97.21(14) 2_566 6_665 ?
Cs1 Cu1 Cs1 102.46(16) 1_565 . ?
Cs1 Cu1 Cs1 100.389(12) 1_565 2_556 ?
Cs1 Cu1 Cs1 98.12(15) 2_566 2_556 ?
Cs1 Cu1 Cs1 100.358(12) 2_566 . ?
Cu2 Cu1 Cs1 107.64(7) . 2_556 ?
Cu2 Cu1 Cs1 151.62(7) . 2_566 ?
Cu2 Cu1 Cs1 148.23(7) . 1_565 ?
Cu2 Cu1 Cs1 87.95(8) . 6_665 ?
Cu2 Cu1 Cs1 104.82(7) . . ?
Cu3 Cu1 Cs1 92.59(10) . 1_565 ?
Cu3 Cu1 Cs1 99.14(9) . 2_556 ?
Cu3 Cu1 Cs1 151.09(9) . 6_665 ?
Cu3 Cu1 Cs1 95.99(10) . 2_566 ?
Cu3 Cu1 Cs1 95.97(9) . . ?
Cu3 Cu1 Cu2 68.763(14) . . ?
O1 Cu1 Cs1 68.26(15) . 1_565 ?
O1 Cu1 Cs1 70.63(16) . 6_665 ?
O1 Cu1 Cs1 52.23(16) . 2_556 ?
O1 Cu1 Cs1 64.53(15) . 2_566 ?
O1 Cu1 Cs1 55.89(16) . . ?
O1 Cu1 Cu2 142.18(13) . . ?
O1 Cu1 Cu3 138.20(13) . . ?
O1 Cu1 O2 104.23(16) . 5_676 ?
O1 Cu1 O3 99.19(15) . 5_666 ?
O1 Cu1 O4 96.23(16) . 2_556 ?
O1 Cu1 O5 178.19(17) . . ?
O2 Cu1 Cs1 61.55(11) 5_676 2_566 ?
O2 Cu1 Cs1 155.62(10) 5_676 2_556 ?
O2 Cu1 Cs1 67.97(8) 5_676 6_665 ?
O2 Cu1 Cs1 60.15(12) 5_676 1_565 ?
O2 Cu1 Cs1 159.01(10) 5_676 . ?
O2 Cu1 Cu2 95.42(8) 5_676 . ?
O2 Cu1 Cu3 96.47(8) 5_676 . ?
O3 Cu1 Cs1 84.79(13) 5_666 . ?
O3 Cu1 Cs1 153.88(14) 5_666 2_566 ?
O3 Cu1 Cs1 57.05(11) 5_666 6_665 ?
O3 Cu1 Cs1 85.53(13) 5_666 2_556 ?
O3 Cu1 Cs1 156.51(14) 5_666 1_565 ?
O3 Cu1 Cu2 43.59(8) 5_666 . ?
O3 Cu1 Cu3 109.02(9) 5_666 . ?
O3 Cu1 O2 106.91(13) 5_666 5_676 ?
O3 Cu1 O4 141.54(13) 5_666 2_556 ?
O4 Cu1 Cs1 160.52(12) 2_556 6_665 ?
O4 Cu1 Cs1 61.58(14) 2_556 1_565 ?
O4 Cu1 Cs1 63.65(14) 2_556 2_566 ?
O4 Cu1 Cs1 76.57(14) 2_556 2_556 ?
O4 Cu1 Cs1 75.19(14) 2_556 . ?
O4 Cu1 Cu2 110.55(9) 2_556 . ?
O4 Cu1 Cu3 43.22(9) 2_556 . ?
O4 Cu1 O2 103.04(12) 2_556 5_676 ?
O5 Cu1 Cs1 127.31(12) . 2_556 ?
O5 Cu1 Cs1 114.26(11) . 2_566 ?
O5 Cu1 Cs1 111.04(13) . 6_665 ?
O5 Cu1 Cs1 110.52(12) . 1_565 ?
O5 Cu1 Cs1 123.64(12) . . ?
O5 Cu1 Cu2 39.29(9) . . ?
O5 Cu1 Cu3 40.10(9) . . ?
O5 Cu1 O2 76.00(12) . 5_676 ?
O5 Cu1 O3 82.42(13) . 5_666 ?
O5 Cu1 O4 81.98(13) . 2_556 ?
Cl1 Cu2 Cu1 102.732(19) 4 . ?
O2 Cu2 Cu1 136.71(9) 8_564 . ?
O2 Cu2 Cl1 94.25(10) 8_564 4 ?
O2 Cu2 O3 179.62(12) 8_564 5_666 ?
O3 Cu2 Cu1 42.98(9) 5_666 . ?
O3 Cu2 Cl1 86.08(9) 5_666 4 ?
O5 Cu2 Cu1 39.39(8) . . ?
O5 Cu2 Cu1 128.83(9) 4_545 . ?
O5 Cu2 Cl1 96.84(9) 4_545 4 ?
O5 Cu2 Cl1 105.57(9) . 4 ?
O5 Cu2 O2 87.18(12) 4_545 8_564 ?
O5 Cu2 O2 97.82(12) . 8_564 ?
O5 Cu2 O3 81.90(12) . 5_666 ?
O5 Cu2 O3 92.97(12) 4_545 5_666 ?
O5 Cu2 O5 156.54(10) 4_545 . ?
Cu1 Cu3 Cu1 180.0 7_565 . ?
O4 Cu3 Cu1 135.00(9) 2_556 7_565 ?
O4 Cu3 Cu1 45.00(9) 2_556 . ?
O4 Cu3 Cu1 135.00(9) 8_564 . ?
O4 Cu3 Cu1 45.00(9) 8_564 7_565 ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 139.44(8) . 7_565 ?
O5 Cu3 Cu1 139.44(8) 7_565 . ?
O5 Cu3 Cu1 40.56(8) 7_565 7_565 ?
O5 Cu3 Cu1 40.56(8) . . ?
O5 Cu3 O4 95.82(12) 7_565 2_556 ?
O5 Cu3 O4 84.18(12) . 2_556 ?
O5 Cu3 O4 95.82(12) . 8_564 ?
O5 Cu3 O4 84.18(12) 7_565 8_564 ?
O5 Cu3 O5 180.0 . 7_565 ?
Cs1 Cl1 Cs1 180.0 . 7 ?
Cu2 Cl1 Cs1 92.68(10) 6_565 . ?
Cu2 Cl1 Cs1 87.32(10) 6_565 7 ?
Cu2 Cl1 Cs1 87.32(10) 4_545 . ?
Cu2 Cl1 Cs1 92.68(10) 4_545 7 ?
Cu2 Cl1 Cu2 180.0 6_565 4_545 ?
Cs1 O1 Cs1 124.24(12) . 2_566 ?
Cs1 O1 Cs1 124.25(12) 2_556 1_565 ?
Cs1 O1 Cs1 124.2(3) 2_556 2_566 ?
Cs1 O1 Cs1 123.9(3) . 1_565 ?
Cs1 O1 Cs1 4.62(17) 2_566 1_565 ?
Cs1 O1 Cs1 4.94(19) 2_556 . ?
As1 O1 Cs1 93.5(2) . 2_556 ?
As1 O1 Cs1 98.4(2) . . ?
As1 O1 Cs1 84.05(17) . 2_566 ?
As1 O1 Cs1 88.66(18) . 1_565 ?
As1 O1 Cu1 164.3(3) . . ?
Cu1 O1 Cs1 83.40(17) . 1_565 ?
Cu1 O1 Cs1 87.95(17) . 2_566 ?
Cu1 O1 Cs1 102.17(19) . 2_556 ?
Cu1 O1 Cs1 97.24(18) . . ?
Cs1 O2 Cs1 4.0(2) 5_666 6_665 ?
As1 O2 Cs1 98.46(15) . 6_665 ?
As1 O2 Cs1 100.51(15) . 5_666 ?
As1 O2 Cu1 150.15(18) . 5_676 ?
As1 O2 Cu2 114.82(16) . 8_565 ?
Cu1 O2 Cs1 81.89(9) 5_676 6_665 ?
Cu1 O2 Cs1 81.85(9) 5_676 5_666 ?
Cu2 O2 Cs1 120.99(17) 8_565 5_666 ?
Cu2 O2 Cs1 124.97(17) 8_565 6_665 ?
Cu2 O2 Cu1 87.94(12) 8_565 5_676 ?
Cs1 O3 Cs1 3.51(19) 2_556 . ?
As1 O3 Cs1 88.58(12) . . ?
As1 O3 Cs1 90.43(13) . 2_556 ?
As1 O3 Cu1 133.80(18) . 5_666 ?
As1 O3 Cu2 119.33(16) . 5_666 ?
Cu1 O3 Cs1 92.94(14) 5_666 . ?
Cu1 O3 Cs1 93.81(15) 5_666 2_556 ?
Cu1 O3 Cu2 93.42(12) 5_666 5_666 ?
Cu2 O3 Cs1 131.26(16) 5_666 . ?
Cu2 O3 Cs1 127.78(16) 5_666 2_556 ?
Cs1 O4 Cs1 3.70(14) 2_566 1_565 ?
As1 O4 Cs1 88.74(17) . 1_565 ?
As1 O4 Cs1 90.18(18) . 2_566 ?
As1 O4 Cu1 142.91(19) . 2_556 ?
As1 O4 Cu3 117.32(16) . 2_556 ?
Cu1 O4 Cs1 85.87(16) 2_556 1_565 ?
Cu1 O4 Cs1 86.76(17) 2_556 2_566 ?
Cu3 O4 Cs1 130.65(16) 2_556 2_566 ?
Cu3 O4 Cs1 134.22(16) 2_556 1_565 ?
Cu3 O4 Cu1 91.78(13) 2_556 2_556 ?
Cu2 O5 Cu1 101.32(13) . . ?
Cu2 O5 Cu1 108.76(14) 4 . ?
Cu2 O5 Cu2 113.54(15) 4 . ?
Cu3 O5 Cu1 99.33(14) . . ?
Cu3 O5 Cu2 110.80(14) . 4 ?
Cu3 O5 Cu2 120.86(15) . . ?

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
Cs1 As1 O1 Cs1 -124.0(3) 2_566 . . 2_556 ?
Cs1 As1 O1 Cs1 124.1(3) . . . 1_565 ?
Cs1 As1 O1 Cs1 -108.78(13) 5_666 . . 2_566 ?
Cs1 As1 O1 Cs1 -124.24(13) 1_565 . . 2_556 ?
Cs1 As1 O1 Cs1 124.0(3) 2_556 . . 2_566 ?
Cs1 As1 O1 Cs1 -0.2(2) . . . 2_556 ?
Cs1 As1 O1 Cs1 0.2(2) 2_566 . . 1_565 ?
Cs1 As1 O1 Cs1 127.22(18) 5_666 . . 2_556 ?
Cs1 As1 O1 Cs1 -108.15(14) 6_665 . . 1_565 ?
Cs1 As1 O1 Cs1 127.61(16) 6_665 . . 2_556 ?
Cs1 As1 O1 Cs1 123.81(13) . . . 2_566 ?
Cs1 As1 O1 Cs1 -123.81(13) 2_566 . . . ?
Cs1 As1 O1 Cs1 -108.39(17) 6_665 . . 2_566 ?
Cs1 As1 O1 Cs1 0.2(2) 2_556 . . . ?
Cs1 As1 O1 Cs1 124.24(13) 2_556 . . 1_565 ?
Cs1 As1 O1 Cs1 -124.1(3) 1_565 . . . ?
Cs1 As1 O1 Cs1 -108.54(16) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 127.40(16) 5_666 . . . ?
Cs1 As1 O1 Cs1 127.80(19) 6_665 . . . ?
Cs1 As1 O1 Cs1 -0.2(2) 1_565 . . 2_566 ?
Cs1 As1 O1 Cu1 -176.2(11) 2_556 . . . ?
Cs1 As1 O1 Cu1 59.8(10) 2_566 . . . ?
Cs1 As1 O1 Cu1 -49.0(10) 5_666 . . . ?
Cs1 As1 O1 Cu1 59.5(10) 1_565 . . . ?
Cs1 As1 O1 Cu1 -176.4(11) . . . . ?
Cs1 As1 O1 Cu1 -48.6(9) 6_665 . . . ?
Cs1 As1 O2 Cs1 19.9(7) 2_556 . . 6_665 ?
Cs1 As1 O2 Cs1 -3.49(16) 6_665 . . 5_666 ?
Cs1 As1 O2 Cs1 1.9(6) . . . 5_666 ?
Cs1 As1 O2 Cs1 3.49(16) 5_666 . . 6_665 ?
Cs1 As1 O2 Cs1 -107.68(14) 2_566 . . 6_665 ?
Cs1 As1 O2 Cs1 -107.66(14) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 5.4(5) . . . 6_665 ?
Cs1 As1 O2 Cs1 -111.18(16) 2_566 . . 5_666 ?
Cs1 As1 O2 Cs1 16.4(6) 2_556 . . 5_666 ?
Cs1 As1 O2 Cs1 -104.17(15) 1_565 . . 6_665 ?
Cs1 As1 O2 Cu1 91.9(4) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 93.8(6) . . . 5_676 ?
Cs1 As1 O2 Cu1 108.4(6) 2_556 . . 5_676 ?
Cs1 As1 O2 Cu1 88.4(4) 6_665 . . 5_676 ?
Cs1 As1 O2 Cu1 -19.3(3) 2_566 . . 5_676 ?
Cs1 As1 O2 Cu1 -15.7(3) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu2 -131.5(2) 5_666 . . 8_565 ?
Cs1 As1 O2 Cu2 120.83(19) 1_565 . . 8_565 ?
Cs1 As1 O2 Cu2 -115.1(5) 2_556 . . 8_565 ?
Cs1 As1 O2 Cu2 -135.0(2) 6_665 . . 8_565 ?
Cs1 As1 O2 Cu2 117.3(2) 2_566 . . 8_565 ?
Cs1 As1 O2 Cu2 -129.6(4) . . . 8_565 ?
Cs1 As1 O3 Cs1 23.5(6) 1_565 . . . ?
Cs1 As1 O3 Cs1 42.4(7) 2_566 . . . ?
Cs1 As1 O3 Cs1 -111.76(14) 6_665 . . 2_556 ?
Cs1 As1 O3 Cs1 3.0(2) 2_556 . . . ?
Cs1 As1 O3 Cs1 39.4(6) 2_566 . . 2_556 ?
Cs1 As1 O3 Cs1 -108.78(15) 6_665 . . . ?
Cs1 As1 O3 Cs1 -112.26(14) 5_666 . . . ?
Cs1 As1 O3 Cs1 20.5(7) 1_565 . . 2_556 ?
Cs1 As1 O3 Cs1 -3.0(2) . . . 2_556 ?
Cs1 As1 O3 Cs1 -115.24(16) 5_666 . . 2_556 ?
Cs1 As1 O3 Cu1 135.1(6) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu1 -19.5(2) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 92.7(3) . . . 5_666 ?
Cs1 As1 O3 Cu1 95.7(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu1 116.2(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu1 -16.1(2) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 109.78(18) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -138.0(2) . . . 5_666 ?
Cs1 As1 O3 Cu2 -135.0(2) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu2 113.26(18) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -95.6(7) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu2 -114.4(6) 1_565 . . 5_666 ?
Cs1 As1 O4 Cs1 40.9(5) 5_666 . . 1_565 ?
Cs1 As1 O4 Cs1 25.6(5) 6_665 . . 2_566 ?
Cs1 As1 O4 Cs1 -109.38(7) . . . 2_566 ?
Cs1 As1 O4 Cs1 29.0(4) 6_665 . . 1_565 ?
Cs1 As1 O4 Cs1 -3.40(16) 1_565 . . 2_566 ?
Cs1 As1 O4 Cs1 -105.98(15) . . . 1_565 ?
Cs1 As1 O4 Cs1 37.5(4) 5_666 . . 2_566 ?
Cs1 As1 O4 Cs1 3.40(16) 2_566 . . 1_565 ?
Cs1 As1 O4 Cs1 -112.95(16) 2_556 . . 2_566 ?
Cs1 As1 O4 Cs1 -109.55(6) 2_556 . . 1_565 ?
Cs1 As1 O4 Cu1 84.9(3) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu1 81.5(3) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu1 122.4(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 110.4(4) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu1 -24.5(3) . . . 2_556 ?
Cs1 As1 O4 Cu1 -28.1(3) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 -137.3(2) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu3 113.32(19) . . . 2_556 ?
Cs1 As1 O4 Cu3 -99.8(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 -140.7(2) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 -111.7(4) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 109.75(19) 2_556 . . 2_556 ?
Cs1 Cu1 O1 Cs1 123.69(14) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -124.27(13) . . . 2_566 ?
Cs1 Cu1 O1 Cs1 -123.4(3) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 124.5(3) 2_566 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -124.5(3) 2_556 . . 2_566 ?
Cs1 Cu1 O1 Cs1 0.3(2) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 -123.69(14) 2_556 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -127.11(17) 6_665 . . 2_556 ?
Cs1 Cu1 O1 Cs1 108.35(17) 6_665 . . 2_566 ?
Cs1 Cu1 O1 Cs1 123.4(3) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 0.9(2) 2_566 . . 1_565 ?
Cs1 Cu1 O1 Cs1 124.27(13) 2_566 . . . ?
Cs1 Cu1 O1 Cs1 109.20(13) 6_665 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -0.3(2) 2_556 . . . ?
Cs1 Cu1 O1 Cs1 -0.9(2) 1_565 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -127.38(19) 6_665 . . . ?
Cs1 Cu1 O1 As1 -60.1(10) 1_565 . . . ?
Cs1 Cu1 O1 As1 49.1(10) 6_665 . . . ?
Cs1 Cu1 O1 As1 176.2(11) 2_556 . . . ?
Cs1 Cu1 O1 As1 -59.3(10) 2_566 . . . ?
Cs1 Cu1 O1 As1 176.4(11) . . . . ?
Cu1 Cu2 O5 Cu2 116.4(2) . . . 4 ?
Cu1 Cu2 O5 Cu3 -108.2(2) . . . . ?
Cu1 Cu3 O5 Cu1 180.000(0) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 109.3(2) . . . . ?
Cu1 Cu3 O5 Cu2 -114.28(19) . . . 4 ?
Cu1 Cu3 O5 Cu2 -70.7(2) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 65.72(19) 7_565 . . 4 ?
Cu2 Cu1 O1 Cs1 -68.1(3) . . . 2_556 ?
Cu2 Cu1 O1 Cs1 168.21(18) . . . 1_565 ?
Cu2 Cu1 O1 Cs1 -68.4(3) . . . . ?
Cu2 Cu1 O1 Cs1 167.36(17) . . . 2_566 ?
Cu2 Cu1 O1 As1 108.1(10) . . . . ?
Cu3 Cu1 O1 Cs1 55.3(2) . . . . ?
Cu3 Cu1 O1 Cs1 55.6(3) . . . 2_556 ?
Cu3 Cu1 O1 Cs1 -68.1(2) . . . 1_565 ?
Cu3 Cu1 O1 Cs1 -69.0(2) . . . 2_566 ?
Cu3 Cu1 O1 As1 -128.2(9) . . . . ?
Cl1 Cu2 O5 Cu1 -91.21(11) 4 . . . ?
Cl1 Cu2 O5 Cu2 25.22(15) 4 . . 4 ?
Cl1 Cu2 O5 Cu3 160.59(12) 4 . . . ?
O1 As1 O2 Cs1 -44.1(2) . . . 6_665 ?
O1 As1 O2 Cs1 -47.6(2) . . . 5_666 ?
O1 As1 O2 Cu1 44.4(4) . . . 5_676 ?
O1 As1 O2 Cu2 -179.07(19) . . . 8_565 ?
O1 As1 O3 Cs1 -42.9(2) . . . 2_556 ?
O1 As1 O3 Cs1 -39.9(2) . . . . ?
O1 As1 O3 Cu1 52.8(3) . . . 5_666 ?
O1 As1 O3 Cu2 -177.9(2) . . . 5_666 ?
O1 As1 O4 Cs1 -55.9(2) . . . 2_566 ?
O1 As1 O4 Cs1 -52.5(2) . . . 1_565 ?
O1 As1 O4 Cu1 29.0(4) . . . 2_556 ?
O1 As1 O4 Cu3 166.8(2) . . . 2_556 ?
O2 As1 O1 Cs1 -69.5(2) . . . 2_566 ?
O2 As1 O1 Cs1 -69.2(2) . . . 1_565 ?
O2 As1 O1 Cs1 166.71(18) . . . . ?
O2 As1 O1 Cs1 166.53(18) . . . 2_556 ?
O2 As1 O1 Cu1 -9.7(11) . . . . ?
O2 As1 O3 Cs1 -164.63(16) . . . . ?
O2 As1 O3 Cs1 -167.62(17) . . . 2_556 ?
O2 As1 O3 Cu1 -71.9(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.4(2) . . . 5_666 ?
O2 As1 O4 Cs1 68.19(16) . . . 2_566 ?
O2 As1 O4 Cs1 71.60(15) . . . 1_565 ?
O2 As1 O4 Cu1 153.1(3) . . . 2_556 ?
O2 As1 O4 Cu3 -69.1(2) . . . 2_556 ?
O2 Cu1 O1 Cs1 49.16(16) 5_676 . . 1_565 ?
O2 Cu1 O1 Cs1 172.57(15) 5_676 . . . ?
O2 Cu1 O1 Cs1 172.84(16) 5_676 . . 2_556 ?
O2 Cu1 O1 Cs1 48.30(17) 5_676 . . 2_566 ?
O2 Cu1 O1 As1 -11.0(10) 5_676 . . . ?
O2 Cu2 O5 Cu1 172.13(14) 8_564 . . . ?
O2 Cu2 O5 Cu2 -71.44(16) 8_564 . . 4 ?
O2 Cu2 O5 Cu3 63.93(18) 8_564 . . . ?
O3 As1 O1 Cs1 44.0(2) . . . 2_556 ?
O3 As1 O1 Cs1 168.24(17) . . . 1_565 ?
O3 As1 O1 Cs1 44.2(2) . . . . ?
O3 As1 O1 Cs1 168.00(16) . . . 2_566 ?
O3 As1 O1 Cu1 -132.2(10) . . . . ?
O3 As1 O2 Cs1 74.05(16) . . . 5_666 ?
O3 As1 O2 Cs1 77.55(16) . . . 6_665 ?
O3 As1 O2 Cu1 166.0(3) . . . 5_676 ?
O3 As1 O2 Cu2 -57.5(2) . . . 8_565 ?
O3 As1 O4 Cs1 -172.78(14) . . . 2_566 ?
O3 As1 O4 Cs1 -169.37(14) . . . 1_565 ?
O3 As1 O4 Cu1 -87.9(3) . . . 2_556 ?
O3 As1 O4 Cu3 49.9(2) . . . 2_556 ?
O3 Cu1 O1 Cs1 158.48(16) 5_666 . . 2_566 ?
O3 Cu1 O1 Cs1 -77.25(18) 5_666 . . . ?
O3 Cu1 O1 Cs1 159.34(16) 5_666 . . 1_565 ?
O3 Cu1 O1 Cs1 -76.98(19) 5_666 . . 2_556 ?
O3 Cu1 O1 As1 99.2(10) 5_666 . . . ?
O3 Cu2 O5 Cu1 -7.60(14) 5_666 . . . ?
O3 Cu2 O5 Cu2 108.83(16) 5_666 . . 4 ?
O3 Cu2 O5 Cu3 -115.80(18) 5_666 . . . ?
O4 As1 O1 Cs1 51.75(19) . . . 2_566 ?
O4 As1 O1 Cs1 -72.1(2) . . . . ?
O4 As1 O1 Cs1 52.0(2) . . . 1_565 ?
O4 As1 O1 Cs1 -72.2(2) . . . 2_556 ?
O4 As1 O1 Cu1 111.5(10) . . . . ?
O4 As1 O2 Cs1 -168.56(15) . . . 5_666 ?
O4 As1 O2 Cs1 -165.07(15) . . . 6_665 ?
O4 As1 O2 Cu1 -76.6(4) . . . 5_676 ?
O4 As1 O2 Cu2 59.9(2) . . . 8_565 ?
O4 As1 O3 Cs1 77.05(17) . . . . ?
O4 As1 O3 Cs1 74.06(18) . . . 2_556 ?
O4 As1 O3 Cu1 169.8(2) . . . 5_666 ?
O4 As1 O3 Cu2 -60.9(2) . . . 5_666 ?
O4 Cu1 O1 Cs1 67.39(18) 2_556 . . . ?
O4 Cu1 O1 Cs1 -56.02(17) 2_556 . . 1_565 ?
O4 Cu1 O1 Cs1 67.67(19) 2_556 . . 2_556 ?
O4 Cu1 O1 Cs1 -56.87(17) 2_556 . . 2_566 ?
O4 Cu1 O1 As1 -116.2(10) 2_556 . . . ?
O4 Cu3 O5 Cu1 13.14(14) 2_556 . . . ?
O4 Cu3 O5 Cu1 -166.86(14) 8_564 . . . ?
O4 Cu3 O5 Cu2 78.87(16) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 -57.59(18) 8_564 . . . ?
O4 Cu3 O5 Cu2 -101.13(16) 2_556 . . 4 ?
O4 Cu3 O5 Cu2 122.41(18) 2_556 . . . ?
O5 Cu2 O5 Cu1 71.08(11) 4_545 . . . ?
O5 Cu2 O5 Cu2 -172.49(17) 4_545 . . 4 ?
O5 Cu2 O5 Cu3 -37.12(17) 4_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.956
_oxdiff_exptl_absorpt_empirical_full_min 0.397
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.701(3) 14205 7384 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1836(19) 0 4818 nmt 0.4858 -1.5533 0.0112 -0.4919 -0.4848 -0.0026 -0.0058
-0.0011 -1.0001
3 0.1156(18) 0 5029 nmt -0.4837 1.5550 -0.0109 -0.4928 -0.4832 -0.0035 0.0012
-0.0019 0.9998

_twin_special_details            
;
Component 2 rotated by -179.8681° 
around [0.95 -0.31 -0.00] (reciprocal) or [0.69 -0.72 0.00] (direct)
Component 3 rotated by -118.9382° 
around [-0.01 0.00 1.00] (reciprocal) or [0.00 -0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_18_220_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480022'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl Cs Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0092(2)
_cell_length_b                   6.21990(10)
_cell_length_c                   16.6989(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.618(2)
_cell_angle_gamma                90
_cell_volume                     1143.41(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13802
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      37.4100
_cell_measurement_theta_min      3.4800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.304
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0307
-4 7 14 0.0450
2 -4 20 0.0481
6 -8 1 0.0392
11 2 15 0.0439
-10 -6 -1 0.0407
7 8 6 0.0481
12 5 -3 0.0472
0 1 23 0.0502
-15 -1 1 0.0349
-1 -8 7 0.0470
9 6 -12 0.0448
15 2 6 0.0457
-12 -3 12 0.0488
-4 -8 9 0.0476
-5 5 -19 0.0403
-10 -2 -16 0.0392
-6 -8 -6 0.0373
14 -2 -10 0.0397
10 -4 13 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9989 0.9867 -0.0073 0.0062 -0.1200 0.0486
-3.7970 6.7086 14.0854 -0.5644 -0.6882 0.4559
2.1684 -4.4222 20.0186 -0.6861 0.6509 0.3248
5.8577 -8.1115 0.8663 -0.0088 0.9679 -0.2513
11.0494 2.0584 15.3954 -0.9501 -0.0085 -0.3119
-10.4298 -6.4869 -0.6142 0.5024 0.6081 0.6147
6.9246 7.5588 5.5381 -0.6015 -0.7299 -0.3249
12.1385 5.3854 -2.6993 -0.4063 -0.4907 -0.7708
-0.2592 1.4957 23.1946 -0.8750 -0.0099 0.4841
-15.3184 -1.4170 0.5744 0.4823 0.0023 0.8760
-0.6801 -8.4093 6.5862 -0.0102 0.9723 0.2337
9.2675 5.5452 -11.7715 0.0082 -0.6004 -0.7996
14.6897 1.7686 5.7005 -0.7006 -0.0049 -0.7135
-12.4830 -2.5841 12.3625 -0.0051 0.2422 0.9702
-4.1113 -7.7690 9.0184 -0.0100 0.8822 0.4709
-4.8258 4.5161 -18.7183 0.7176 -0.6800 -0.1504
-10.3585 -2.0625 -16.4588 0.9678 0.0088 0.2514
-6.1416 -7.6741 -6.4422 0.6134 0.7446 0.2633
13.6763 -1.8585 -10.1908 -0.0000 0.2786 -0.9604
10.4350 -4.1480 13.2271 -0.6979 0.6598 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.636
_diffrn_reflns_theta_min         3.495
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305491000
_diffrn_orient_matrix_UB_12      -0.0248717000
_diffrn_orient_matrix_UB_13      -0.0364608000
_diffrn_orient_matrix_UB_21      0.0103829000
_diffrn_orient_matrix_UB_22      -0.1110900000
_diffrn_orient_matrix_UB_23      0.0068514000
_diffrn_orient_matrix_UB_31      -0.0557575000
_diffrn_orient_matrix_UB_32      -0.0070681000
_diffrn_orient_matrix_UB_33      0.0207025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4511
_reflns_number_total             5196
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.347
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.310
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.056
_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)+(0.0858P)²+3.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.680(3)
 0.211(2) 0.109(2)
2. Others
 Fixed Sof: Cs1(0.5)
;
_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
Cs1 Cs 0.2482(5) 0.21493(12) 0.48852(19) 0.0386(6) Uani 0.5 1 d . . P . .
As1 As 0.41145(4) 0.71938(7) 0.59612(2) 0.00985(10) Uani 1 1 d . . . . .
Cu1 Cu 0.41090(5) 0.73341(10) 0.38807(3) 0.01397(12) Uani 1 1 d . . . . .
Cu2 Cu 0.52595(5) 0.55379(9) 0.24504(3) 0.01484(12) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.01635(16) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0370(5) Uani 1 2 d S . P . .
O1 O 0.4007(5) 0.6983(8) 0.4979(2) 0.0295(9) Uani 1 1 d . . . . .
O2 O 0.5079(3) 0.9132(6) 0.6262(2) 0.0185(6) Uani 1 1 d . . . . .
O3 O 0.4561(3) 0.4790(6) 0.6345(2) 0.0169(6) Uani 1 1 d . . . . .
O4 O 0.2718(3) 0.7737(6) 0.6326(2) 0.0167(6) Uani 1 1 d . . . . .
O5 O 0.4161(3) 0.7734(5) 0.27582(18) 0.0097(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
Cs1 Cs1 0.385(6) 2_556 ?
Cs1 As1 3.812(3) 2_546 ?
Cs1 O1 3.433(6) 2_556 ?
Cs1 O1 3.628(5) 1_545 ?
Cs1 O1 3.616(6) 2_546 ?
Cs1 O1 3.446(6) . ?
Cs1 O2 3.409(6) 5_666 ?
Cs1 O2 3.613(6) 6_565 ?
Cs1 O3 3.447(5) 2_556 ?
Cs1 O3 3.710(5) . ?
Cs1 O4 3.415(4) 2_546 ?
Cs1 O4 3.657(4) 1_545 ?
As1 Cs1 3.812(3) 2_566 ?
As1 Cs1 4.158(6) 6_665 ?
As1 Cs1 4.040(6) 5_666 ?
As1 Cs1 3.857(2) 2_556 ?
As1 Cs1 3.986(2) 1_565 ?
As1 O1 1.648(4) . ?
As1 O2 1.679(4) . ?
As1 O3 1.697(3) . ?
As1 O4 1.694(3) . ?
Cu1 Cs1 4.071(5) 6_665 ?
Cu1 Cs1 3.880(3) 1_565 ?
Cu1 Cs1 4.218(3) 2_556 ?
Cu1 Cs1 4.045(3) 2_566 ?
Cu1 Cu2 2.9364(8) . ?
Cu1 Cu3 2.8942(5) . ?
Cu1 O1 1.852(4) . ?
Cu1 O2 2.386(4) 5_676 ?
Cu1 O3 2.011(3) 5_666 ?
Cu1 O4 2.052(3) 2_556 ?
Cu1 O5 1.892(3) . ?
Cu2 Cl1 2.7524(6) 4 ?
Cu2 O2 2.004(4) 8_564 ?
Cu2 O3 2.029(3) 5_666 ?
Cu2 O5 1.899(3) . ?
Cu2 O5 1.891(3) 4_545 ?
Cu3 Cu1 2.8942(5) 7_565 ?
Cu3 O4 1.983(4) 8_564 ?
Cu3 O4 1.983(4) 2_556 ?
Cu3 O5 1.879(3) . ?
Cu3 O5 1.879(3) 7_565 ?
Cl1 Cs1 3.989(3) 7 ?
Cl1 Cu2 2.7524(6) 4_545 ?
Cl1 Cu2 2.7524(6) 6_565 ?
O1 Cs1 3.433(6) 2_556 ?
O1 Cs1 3.616(6) 2_566 ?
O1 Cs1 3.628(5) 1_565 ?
O2 Cs1 3.613(6) 6_665 ?
O2 Cs1 3.409(6) 5_666 ?
O2 Cu1 2.386(4) 5_676 ?
O2 Cu2 2.004(4) 8_565 ?
O3 Cs1 3.447(5) 2_556 ?
O3 Cu1 2.011(3) 5_666 ?
O3 Cu2 2.029(3) 5_666 ?
O4 Cs1 3.657(4) 1_565 ?
O4 Cs1 3.415(4) 2_566 ?
O4 Cu1 2.052(3) 2_556 ?
O4 Cu3 1.983(4) 2_556 ?
O5 Cu2 1.891(3) 4 ?

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
Cs1 Cs1 As1 114.3(8) 2_556 2_546 ?
Cs1 Cs1 O1 85.1(8) 2_556 1_545 ?
Cs1 Cs1 O1 88.7(8) 2_556 2_556 ?
Cs1 Cs1 O1 84.9(8) 2_556 . ?
Cs1 Cs1 O1 88.8(8) 2_556 2_546 ?
Cs1 Cs1 O2 55.5(16) 2_556 6_565 ?
Cs1 Cs1 O2 119.1(16) 2_556 5_666 ?
Cs1 Cs1 O3 44.8(12) 2_556 . ?
Cs1 Cs1 O3 130.7(13) 2_556 2_556 ?
Cs1 Cs1 O4 48.63(7) 2_556 1_545 ?
Cs1 Cs1 O4 126.51(8) 2_556 2_546 ?
O1 Cs1 As1 120.92(16) 2_556 2_546 ?
O1 Cs1 As1 160.84(12) . 2_546 ?
O1 Cs1 As1 60.74(8) 1_545 2_546 ?
O1 Cs1 As1 25.47(6) 2_546 2_546 ?
O1 Cs1 O1 173.64(11) 2_556 1_545 ?
O1 Cs1 O1 54.56(17) 2_546 1_545 ?
O1 Cs1 O1 123.8(2) 2_556 2_546 ?
O1 Cs1 O1 57.71(16) 2_556 . ?
O1 Cs1 O1 173.46(10) . 2_546 ?
O1 Cs1 O1 123.1(2) . 1_545 ?
O1 Cs1 O2 78.32(14) 2_556 6_565 ?
O1 Cs1 O2 121.55(12) . 6_565 ?
O1 Cs1 O3 85.75(9) . 2_556 ?
O1 Cs1 O3 81.98(9) 2_556 . ?
O1 Cs1 O3 94.69(13) 1_545 . ?
O1 Cs1 O3 46.60(9) 2_556 2_556 ?
O1 Cs1 O3 44.52(9) . . ?
O1 Cs1 O3 129.00(11) 2_546 . ?
O1 Cs1 O4 130.11(15) 2_556 1_545 ?
O1 Cs1 O4 126.42(13) . 1_545 ?
O1 Cs1 O4 47.22(9) 2_546 1_545 ?
O1 Cs1 O4 43.73(9) 1_545 1_545 ?
O2 Cs1 As1 88.03(8) 5_666 2_546 ?
O2 Cs1 As1 73.72(10) 6_565 2_546 ?
O2 Cs1 O1 80.98(15) 5_666 . ?
O2 Cs1 O1 96.83(11) 6_565 1_545 ?
O2 Cs1 O1 100.83(11) 5_666 2_546 ?
O2 Cs1 O1 128.42(14) 5_666 2_556 ?
O2 Cs1 O1 55.13(12) 6_565 2_546 ?
O2 Cs1 O1 56.66(12) 5_666 1_545 ?
O2 Cs1 O2 153.20(12) 5_666 6_565 ?
O2 Cs1 O3 106.83(12) 5_666 2_556 ?
O2 Cs1 O3 97.50(11) 6_565 . ?
O2 Cs1 O3 89.34(15) 5_666 . ?
O2 Cs1 O4 61.68(10) 5_666 2_546 ?
O2 Cs1 O4 57.53(9) 6_565 1_545 ?
O2 Cs1 O4 98.24(12) 5_666 1_545 ?
O3 Cs1 As1 82.47(10) 2_556 2_546 ?
O3 Cs1 As1 151.69(8) . 2_546 ?
O3 Cs1 O1 99.64(15) 2_556 2_546 ?
O3 Cs1 O1 138.29(12) 2_556 1_545 ?
O3 Cs1 O2 90.38(15) 2_556 6_565 ?
O3 Cs1 O3 125.09(11) 2_556 . ?
O3 Cs1 O4 142.28(17) 2_556 1_545 ?
O4 Cs1 As1 26.38(6) 2_546 2_546 ?
O4 Cs1 As1 70.51(7) 1_545 2_546 ?
O4 Cs1 O1 135.65(15) 2_546 2_556 ?
O4 Cs1 O1 45.29(9) 2_546 2_546 ?
O4 Cs1 O1 48.75(9) 2_546 1_545 ?
O4 Cs1 O1 139.14(17) 2_546 . ?
O4 Cs1 O2 99.01(12) 2_546 6_565 ?
O4 Cs1 O3 82.01(10) 1_545 . ?
O4 Cs1 O3 141.31(15) 2_546 . ?
O4 Cs1 O3 89.57(11) 2_546 2_556 ?
O4 Cs1 O4 77.89(12) 2_546 1_545 ?
Cs1 As1 Cs1 109.06(8) 2_556 6_665 ?
Cs1 As1 Cs1 106.22(8) . 6_665 ?
Cs1 As1 Cs1 101.79(9) 1_565 . ?
Cs1 As1 Cs1 112.01(9) 2_556 5_666 ?
Cs1 As1 Cs1 109.49(8) . 5_666 ?
Cs1 As1 Cs1 102.37(8) 2_566 5_666 ?
Cs1 As1 Cs1 5.05(9) 2_566 1_565 ?
Cs1 As1 Cs1 100.34(9) 1_565 5_666 ?
Cs1 As1 Cs1 105.210(10) 2_556 1_565 ?
Cs1 As1 Cs1 99.79(10) 2_566 6_665 ?
Cs1 As1 Cs1 5.13(9) 5_666 6_665 ?
Cs1 As1 Cs1 97.41(7) 1_565 6_665 ?
Cs1 As1 Cs1 105.226(10) 2_566 . ?
Cs1 As1 Cs1 5.01(9) 2_556 . ?
Cs1 As1 Cs1 108.38(10) 2_566 2_556 ?
O1 As1 Cs1 57.8(2) . . ?
O1 As1 Cs1 68.43(19) . 6_665 ?
O1 As1 Cs1 62.8(2) . 2_556 ?
O1 As1 Cs1 70.58(18) . 2_566 ?
O1 As1 Cs1 65.53(18) . 1_565 ?
O1 As1 Cs1 73.54(19) . 5_666 ?
O1 As1 O2 113.1(2) . . ?
O1 As1 O3 108.9(2) . . ?
O1 As1 O4 108.5(2) . . ?
O2 As1 Cs1 167.81(16) . 2_556 ?
O2 As1 Cs1 81.96(14) . 1_565 ?
O2 As1 Cs1 79.50(14) . 2_566 ?
O2 As1 Cs1 56.37(13) . 5_666 ?
O2 As1 Cs1 59.66(13) . 6_665 ?
O2 As1 Cs1 165.86(15) . . ?
O2 As1 O3 109.86(19) . . ?
O2 As1 O4 108.83(18) . . ?
O3 As1 Cs1 63.32(14) . 2_556 ?
O3 As1 Cs1 89.64(13) . 6_665 ?
O3 As1 Cs1 168.15(14) . 1_565 ?
O3 As1 Cs1 87.43(13) . 5_666 ?
O3 As1 Cs1 169.32(15) . 2_566 ?
O3 As1 Cs1 66.96(13) . . ?
O4 As1 Cs1 162.34(14) . 6_665 ?
O4 As1 Cs1 85.04(15) . . ?
O4 As1 Cs1 66.50(15) . 1_565 ?
O4 As1 Cs1 63.59(15) . 2_566 ?
O4 As1 Cs1 83.24(15) . 2_556 ?
O4 As1 Cs1 162.66(13) . 5_666 ?
O4 As1 O3 107.48(18) . . ?
Cs1 Cu1 Cs1 107.28(6) . 6_665 ?
Cs1 Cu1 Cs1 100.62(6) 1_565 6_665 ?
Cs1 Cu1 Cs1 5.04(8) 1_565 2_566 ?
Cs1 Cu1 Cs1 103.93(8) 6_665 2_556 ?
Cs1 Cu1 Cs1 4.86(8) . 2_556 ?
Cs1 Cu1 Cs1 97.46(10) 2_566 6_665 ?
Cs1 Cu1 Cs1 103.11(12) 1_565 . ?
Cs1 Cu1 Cs1 100.537(13) 1_565 2_556 ?
Cs1 Cu1 Cs1 97.63(10) 2_566 2_556 ?
Cs1 Cu1 Cs1 100.499(13) 2_566 . ?
Cu2 Cu1 Cs1 106.95(5) . 2_556 ?
Cu2 Cu1 Cs1 152.75(4) . 2_566 ?
Cu2 Cu1 Cs1 148.26(5) . 1_565 ?
Cu2 Cu1 Cs1 88.03(6) . 6_665 ?
Cu2 Cu1 Cs1 103.29(5) . . ?
Cu3 Cu1 Cs1 92.03(6) . 1_565 ?
Cu3 Cu1 Cs1 99.36(5) . 2_556 ?
Cu3 Cu1 Cs1 150.83(6) . 6_665 ?
Cu3 Cu1 Cs1 96.59(6) . 2_566 ?
Cu3 Cu1 Cs1 95.08(6) . . ?
Cu3 Cu1 Cu2 68.362(16) . . ?
O1 Cu1 Cs1 68.26(16) . 1_565 ?
O1 Cu1 Cs1 70.48(17) . 6_665 ?
O1 Cu1 Cs1 52.84(17) . 2_556 ?
O1 Cu1 Cs1 63.35(16) . 2_566 ?
O1 Cu1 Cs1 57.69(17) . . ?
O1 Cu1 Cu2 142.38(15) . . ?
O1 Cu1 Cu3 138.61(16) . . ?
O1 Cu1 O2 103.54(19) . 5_676 ?
O1 Cu1 O3 99.23(18) . 5_666 ?
O1 Cu1 O4 96.39(19) . 2_556 ?
O1 Cu1 O5 178.08(18) . . ?
O2 Cu1 Cs1 62.19(11) 5_676 2_566 ?
O2 Cu1 Cs1 155.65(10) 5_676 2_556 ?
O2 Cu1 Cs1 68.10(9) 5_676 6_665 ?
O2 Cu1 Cs1 60.47(11) 5_676 1_565 ?
O2 Cu1 Cs1 160.11(10) 5_676 . ?
O2 Cu1 Cu2 95.97(9) 5_676 . ?
O2 Cu1 Cu3 96.58(9) 5_676 . ?
O3 Cu1 Cs1 83.16(13) 5_666 . ?
O3 Cu1 Cs1 154.45(12) 5_666 2_566 ?
O3 Cu1 Cs1 57.75(12) 5_666 6_665 ?
O3 Cu1 Cs1 84.05(13) 5_666 2_556 ?
O3 Cu1 Cs1 158.23(13) 5_666 1_565 ?
O3 Cu1 Cu2 43.62(10) 5_666 . ?
O3 Cu1 Cu3 108.33(10) 5_666 . ?
O3 Cu1 O2 108.20(15) 5_666 5_676 ?
O3 Cu1 O4 139.72(15) 5_666 2_556 ?
O4 Cu1 Cs1 161.36(12) 2_556 6_665 ?
O4 Cu1 Cs1 61.46(13) 2_556 1_565 ?
O4 Cu1 Cs1 64.29(13) 2_556 2_566 ?
O4 Cu1 Cs1 76.36(12) 2_556 2_556 ?
O4 Cu1 Cs1 74.37(13) 2_556 . ?
O4 Cu1 Cu2 109.89(11) 2_556 . ?
O4 Cu1 Cu3 43.24(10) 2_556 . ?
O4 Cu1 O2 103.79(14) 2_556 5_676 ?
O5 Cu1 Cs1 126.98(10) . 2_556 ?
O5 Cu1 Cs1 115.15(10) . 2_566 ?
O5 Cu1 Cs1 111.15(11) . 6_665 ?
O5 Cu1 Cs1 110.21(10) . 1_565 ?
O5 Cu1 Cs1 122.12(10) . . ?
O5 Cu1 Cu2 39.34(9) . . ?
O5 Cu1 Cu3 39.72(9) . . ?
O5 Cu1 O2 76.40(13) . 5_676 ?
O5 Cu1 O3 82.58(14) . 5_666 ?
O5 Cu1 O4 81.79(14) . 2_556 ?
Cl1 Cu2 Cu1 101.60(2) 4 . ?
O2 Cu2 Cu1 136.70(10) 8_564 . ?
O2 Cu2 Cl1 93.66(11) 8_564 4 ?
O2 Cu2 O3 179.83(14) 8_564 5_666 ?
O3 Cu2 Cu1 43.13(10) 5_666 . ?
O3 Cu2 Cl1 86.40(11) 5_666 4 ?
O5 Cu2 Cu1 39.16(9) . . ?
O5 Cu2 Cu1 130.56(9) 4_545 . ?
O5 Cu2 Cl1 96.32(10) 4_545 4 ?
O5 Cu2 Cl1 104.25(9) . 4 ?
O5 Cu2 O2 86.68(14) 4_545 8_564 ?
O5 Cu2 O2 97.91(13) . 8_564 ?
O5 Cu2 O3 81.93(13) . 5_666 ?
O5 Cu2 O3 93.46(13) 4_545 5_666 ?
O5 Cu2 O5 158.53(10) 4_545 . ?
Cu1 Cu3 Cu1 180.0 . 7_565 ?
O4 Cu3 Cu1 45.14(10) 2_556 . ?
O4 Cu3 Cu1 134.86(10) 2_556 7_565 ?
O4 Cu3 Cu1 45.14(10) 8_564 7_565 ?
O4 Cu3 Cu1 134.86(10) 8_564 . ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 139.95(9) 7_565 . ?
O5 Cu3 Cu1 139.95(9) . 7_565 ?
O5 Cu3 Cu1 40.05(9) . . ?
O5 Cu3 Cu1 40.05(9) 7_565 7_565 ?
O5 Cu3 O4 83.98(13) . 2_556 ?
O5 Cu3 O4 96.02(13) 7_565 2_556 ?
O5 Cu3 O4 83.98(13) 7_565 8_564 ?
O5 Cu3 O4 96.02(13) . 8_564 ?
O5 Cu3 O5 180.0 7_565 . ?
Cs1 Cl1 Cs1 180.0 7 . ?
Cu2 Cl1 Cs1 87.70(7) 6_565 7 ?
Cu2 Cl1 Cs1 92.30(7) 6_565 . ?
Cu2 Cl1 Cs1 92.30(7) 4_545 7 ?
Cu2 Cl1 Cs1 87.70(7) 4_545 . ?
Cu2 Cl1 Cu2 180.0 6_565 4_545 ?
Cs1 O1 Cs1 123.86(14) . 2_566 ?
Cs1 O1 Cs1 123.87(14) 2_556 1_565 ?
Cs1 O1 Cs1 123.8(2) 2_556 2_566 ?
Cs1 O1 Cs1 123.1(2) . 1_565 ?
Cs1 O1 Cs1 6.09(10) 2_566 1_565 ?
Cs1 O1 Cs1 6.42(10) 2_556 . ?
As1 O1 Cs1 91.9(2) . 2_556 ?
As1 O1 Cs1 98.3(2) . . ?
As1 O1 Cs1 83.95(18) . 2_566 ?
As1 O1 Cs1 90.04(19) . 1_565 ?
As1 O1 Cu1 166.4(4) . . ?
Cu1 O1 Cs1 83.44(17) . 1_565 ?
Cu1 O1 Cs1 89.41(18) . 2_566 ?
Cu1 O1 Cs1 101.70(19) . 2_556 ?
Cu1 O1 Cs1 95.31(18) . . ?
Cs1 O2 Cs1 5.34(12) 5_666 6_665 ?
As1 O2 Cs1 96.70(15) . 6_665 ?
As1 O2 Cs1 99.42(16) . 5_666 ?
As1 O2 Cu1 150.2(2) . 5_676 ?
As1 O2 Cu2 115.17(18) . 8_565 ?
Cu1 O2 Cs1 82.06(10) 5_676 6_665 ?
Cu1 O2 Cs1 82.01(10) 5_676 5_666 ?
Cu2 O2 Cs1 120.66(16) 8_565 5_666 ?
Cu2 O2 Cs1 125.97(16) 8_565 6_665 ?
Cu2 O2 Cu1 88.33(13) 8_565 5_676 ?
Cs1 O3 Cs1 4.51(13) 2_556 . ?
As1 O3 Cs1 88.14(13) . . ?
As1 O3 Cs1 90.57(14) . 2_556 ?
As1 O3 Cu1 135.8(2) . 5_666 ?
As1 O3 Cu2 119.19(19) . 5_666 ?
Cu1 O3 Cs1 91.78(13) 5_666 . ?
Cu1 O3 Cs1 92.68(14) 5_666 2_556 ?
Cu1 O3 Cu2 93.25(14) 5_666 5_666 ?
Cu2 O3 Cs1 131.27(17) 5_666 . ?
Cu2 O3 Cs1 126.78(17) 5_666 2_556 ?
Cs1 O4 Cs1 4.86(8) 2_566 1_565 ?
As1 O4 Cs1 88.37(16) . 1_565 ?
As1 O4 Cs1 90.03(17) . 2_566 ?
As1 O4 Cu1 143.8(2) . 2_556 ?
As1 O4 Cu3 117.42(18) . 2_556 ?
Cu1 O4 Cs1 85.33(14) 2_556 1_565 ?
Cu1 O4 Cs1 86.66(14) 2_556 2_566 ?
Cu3 O4 Cs1 129.61(16) 2_556 2_566 ?
Cu3 O4 Cs1 134.24(16) 2_556 1_565 ?
Cu3 O4 Cu1 91.62(15) 2_556 2_556 ?
Cu1 O5 Cu2 101.50(14) . . ?
Cu2 O5 Cu1 108.52(15) 4 . ?
Cu2 O5 Cu2 113.34(16) 4 . ?
Cu3 O5 Cu1 100.23(15) . . ?
Cu3 O5 Cu2 111.03(15) . 4 ?
Cu3 O5 Cu2 120.20(16) . . ?

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
Cs1 As1 O1 Cs1 -123.8(2) 2_566 . . 2_556 ?
Cs1 As1 O1 Cs1 123.5(2) . . . 1_565 ?
Cs1 As1 O1 Cs1 -109.93(13) 5_666 . . 2_566 ?
Cs1 As1 O1 Cs1 -123.90(15) 1_565 . . 2_556 ?
Cs1 As1 O1 Cs1 123.8(2) 2_556 . . 2_566 ?
Cs1 As1 O1 Cs1 -0.42(16) . . . 2_556 ?
Cs1 As1 O1 Cs1 0.06(16) 2_566 . . 1_565 ?
Cs1 As1 O1 Cs1 126.23(15) 5_666 . . 2_556 ?
Cs1 As1 O1 Cs1 -109.40(15) 6_665 . . 1_565 ?
Cs1 As1 O1 Cs1 126.70(15) 6_665 . . 2_556 ?
Cs1 As1 O1 Cs1 123.42(15) . . . 2_566 ?
Cs1 As1 O1 Cs1 -123.42(15) 2_566 . . . ?
Cs1 As1 O1 Cs1 -109.46(15) 6_665 . . 2_566 ?
Cs1 As1 O1 Cs1 0.42(16) 2_556 . . . ?
Cs1 As1 O1 Cs1 123.90(15) 2_556 . . 1_565 ?
Cs1 As1 O1 Cs1 -123.5(2) 1_565 . . . ?
Cs1 As1 O1 Cs1 -109.88(15) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 126.65(16) 5_666 . . . ?
Cs1 As1 O1 Cs1 127.12(18) 6_665 . . . ?
Cs1 As1 O1 Cs1 -0.06(16) 1_565 . . 2_566 ?
Cs1 As1 O1 Cu1 -174.9(14) 2_556 . . . ?
Cs1 As1 O1 Cu1 61.3(13) 2_566 . . . ?
Cs1 As1 O1 Cu1 -48.7(13) 5_666 . . . ?
Cs1 As1 O1 Cu1 61.2(13) 1_565 . . . ?
Cs1 As1 O1 Cu1 -175.3(14) . . . . ?
Cs1 As1 O1 Cu1 -48.2(13) 6_665 . . . ?
Cs1 As1 O2 Cs1 -103.51(11) 1_565 . . 6_665 ?
Cs1 As1 O2 Cs1 -107.99(12) 2_566 . . 6_665 ?
Cs1 As1 O2 Cs1 -4.65(9) 6_665 . . 5_666 ?
Cs1 As1 O2 Cs1 4.65(9) 5_666 . . 6_665 ?
Cs1 As1 O2 Cs1 23.4(7) 2_556 . . 6_665 ?
Cs1 As1 O2 Cs1 -1.7(6) . . . 5_666 ?
Cs1 As1 O2 Cs1 3.0(6) . . . 6_665 ?
Cs1 As1 O2 Cs1 18.7(7) 2_556 . . 5_666 ?
Cs1 As1 O2 Cs1 -108.16(12) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 -112.64(13) 2_566 . . 5_666 ?
Cs1 As1 O2 Cu1 -22.3(4) 2_566 . . 5_676 ?
Cs1 As1 O2 Cu1 90.4(4) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 88.7(7) . . . 5_676 ?
Cs1 As1 O2 Cu1 109.1(7) 2_556 . . 5_676 ?
Cs1 As1 O2 Cu1 -17.8(4) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu1 85.7(4) 6_665 . . 5_676 ?
Cs1 As1 O2 Cu2 116.9(2) 2_566 . . 8_565 ?
Cs1 As1 O2 Cu2 -130.5(3) 5_666 . . 8_565 ?
Cs1 As1 O2 Cu2 -132.2(4) . . . 8_565 ?
Cs1 As1 O2 Cu2 -111.7(6) 2_556 . . 8_565 ?
Cs1 As1 O2 Cu2 121.4(2) 1_565 . . 8_565 ?
Cs1 As1 O2 Cu2 -135.1(3) 6_665 . . 8_565 ?
Cs1 As1 O3 Cs1 18.9(6) 1_565 . . . ?
Cs1 As1 O3 Cs1 44.3(7) 2_566 . . . ?
Cs1 As1 O3 Cs1 40.5(7) 2_566 . . 2_556 ?
Cs1 As1 O3 Cs1 -107.83(10) 6_665 . . . ?
Cs1 As1 O3 Cs1 3.80(16) 2_556 . . . ?
Cs1 As1 O3 Cs1 -116.26(11) 5_666 . . 2_556 ?
Cs1 As1 O3 Cs1 -111.63(11) 6_665 . . 2_556 ?
Cs1 As1 O3 Cs1 15.1(7) 1_565 . . 2_556 ?
Cs1 As1 O3 Cs1 -3.80(16) . . . 2_556 ?
Cs1 As1 O3 Cs1 -112.46(10) 5_666 . . . ?
Cs1 As1 O3 Cu1 135.0(5) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu1 -21.8(3) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 90.6(3) . . . 5_666 ?
Cs1 As1 O3 Cu1 94.4(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu1 109.6(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu1 -17.2(3) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 110.0(2) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -137.5(3) . . . 5_666 ?
Cs1 As1 O3 Cu2 -133.7(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu2 114.6(2) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -118.6(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 -93.2(7) 2_566 . . 5_666 ?
Cs1 As1 O4 Cs1 -109.72(7) . . . 2_566 ?
Cs1 As1 O4 Cs1 -114.42(11) 2_556 . . 2_566 ?
Cs1 As1 O4 Cs1 -105.16(9) . . . 1_565 ?
Cs1 As1 O4 Cs1 20.9(5) 6_665 . . 2_566 ?
Cs1 As1 O4 Cs1 -4.56(9) 1_565 . . 2_566 ?
Cs1 As1 O4 Cs1 4.56(9) 2_566 . . 1_565 ?
Cs1 As1 O4 Cs1 38.0(5) 5_666 . . 2_566 ?
Cs1 As1 O4 Cs1 25.5(4) 6_665 . . 1_565 ?
Cs1 As1 O4 Cs1 42.6(5) 5_666 . . 1_565 ?
Cs1 As1 O4 Cs1 -109.86(6) 2_556 . . 1_565 ?
Cs1 As1 O4 Cu1 -25.3(4) . . . 2_556 ?
Cs1 As1 O4 Cu1 84.4(4) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu1 -30.0(4) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu1 122.4(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 105.3(5) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu1 79.8(4) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 114.4(2) . . . 2_556 ?
Cs1 As1 O4 Cu3 -135.9(2) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu3 109.7(2) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 -97.9(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 -115.0(4) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 -140.5(2) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -123.31(16) 2_556 . . 1_565 ?
Cs1 Cu1 O1 Cs1 123.96(15) 2_566 . . . ?
Cs1 Cu1 O1 Cs1 -123.96(15) . . . 2_566 ?
Cs1 Cu1 O1 Cs1 -124.5(2) 2_556 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -0.56(16) 2_556 . . . ?
Cs1 Cu1 O1 Cs1 1.21(15) 2_566 . . 1_565 ?
Cs1 Cu1 O1 Cs1 122.8(2) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 -122.8(2) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 -126.65(16) 6_665 . . . ?
Cs1 Cu1 O1 Cs1 109.38(15) 6_665 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -1.21(15) 1_565 . . 2_566 ?
Cs1 Cu1 O1 Cs1 124.5(2) 2_566 . . 2_556 ?
Cs1 Cu1 O1 Cs1 110.59(12) 6_665 . . 1_565 ?
Cs1 Cu1 O1 Cs1 0.56(16) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 123.31(16) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -126.10(16) 6_665 . . 2_556 ?
Cs1 Cu1 O1 As1 -61.9(13) 1_565 . . . ?
Cs1 Cu1 O1 As1 175.3(14) . . . . ?
Cs1 Cu1 O1 As1 48.7(13) 6_665 . . . ?
Cs1 Cu1 O1 As1 -60.7(13) 2_566 . . . ?
Cs1 Cu1 O1 As1 174.8(14) 2_556 . . . ?
Cs1 Cu1 O5 Cu2 49.01(17) 1_565 . . 4 ?
Cs1 Cu1 O5 Cu2 57.98(14) 6_665 . . . ?
Cs1 Cu1 O5 Cu2 167.57(10) 2_566 . . . ?
Cs1 Cu1 O5 Cu2 47.94(18) 2_566 . . 4 ?
Cs1 Cu1 O5 Cu2 168.65(11) 1_565 . . . ?
Cs1 Cu1 O5 Cu2 -69.94(18) 2_556 . . . ?
Cs1 Cu1 O5 Cu2 -70.25(17) . . . . ?
Cs1 Cu1 O5 Cu2 -61.66(15) 6_665 . . 4 ?
Cs1 Cu1 O5 Cu2 170.43(11) 2_556 . . 4 ?
Cs1 Cu1 O5 Cu2 170.11(11) . . . 4 ?
Cs1 Cu1 O5 Cu3 53.69(17) . . . . ?
Cs1 Cu1 O5 Cu3 -67.41(15) 1_565 . . . ?
Cs1 Cu1 O5 Cu3 -68.49(15) 2_566 . . . ?
Cs1 Cu1 O5 Cu3 54.00(18) 2_556 . . . ?
Cs1 Cu1 O5 Cu3 -178.08(8) 6_665 . . . ?
Cu1 Cu2 O5 Cu2 116.2(2) . . . 4 ?
Cu1 Cu2 O5 Cu3 -109.2(2) . . . . ?
Cu1 Cu3 O5 Cu1 180.000(0) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 65.5(2) 7_565 . . 4 ?
Cu1 Cu3 O5 Cu2 -70.2(2) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 109.8(2) . . . . ?
Cu1 Cu3 O5 Cu2 -114.5(2) . . . 4 ?
Cu2 Cu1 O1 Cs1 -68.0(3) . . . . ?
Cu2 Cu1 O1 Cs1 169.28(18) . . . 1_565 ?
Cu2 Cu1 O1 Cs1 168.07(16) . . . 2_566 ?
Cu2 Cu1 O1 Cs1 -67.4(3) . . . 2_556 ?
Cu2 Cu1 O1 As1 107.4(13) . . . . ?
Cu2 Cu1 O5 Cu2 -119.6(2) . . . 4 ?
Cu2 Cu1 O5 Cu3 123.94(19) . . . . ?
Cu3 Cu1 O1 Cs1 -68.0(2) . . . 2_566 ?
Cu3 Cu1 O1 Cs1 -66.8(2) . . . 1_565 ?
Cu3 Cu1 O1 Cs1 56.0(3) . . . . ?
Cu3 Cu1 O1 Cs1 56.6(3) . . . 2_556 ?
Cu3 Cu1 O1 As1 -128.7(12) . . . . ?
Cu3 Cu1 O5 Cu2 -123.94(19) . . . . ?
Cu3 Cu1 O5 Cu2 116.4(2) . . . 4 ?
Cl1 Cu2 O5 Cu1 -90.96(12) 4 . . . ?
Cl1 Cu2 O5 Cu2 25.20(16) 4 . . 4 ?
Cl1 Cu2 O5 Cu3 159.89(13) 4 . . . ?
O1 As1 O2 Cs1 -44.5(2) . . . 6_665 ?
O1 As1 O2 Cs1 -49.2(2) . . . 5_666 ?
O1 As1 O2 Cu1 41.2(5) . . . 5_676 ?
O1 As1 O2 Cu2 -179.6(2) . . . 8_565 ?
O1 As1 O3 Cs1 -40.8(2) . . . . ?
O1 As1 O3 Cs1 -44.6(2) . . . 2_556 ?
O1 As1 O3 Cu1 49.8(4) . . . 5_666 ?
O1 As1 O3 Cu2 -178.4(2) . . . 5_666 ?
O1 As1 O4 Cs1 -56.1(2) . . . 2_566 ?
O1 As1 O4 Cs1 -51.5(2) . . . 1_565 ?
O1 As1 O4 Cu1 28.3(4) . . . 2_556 ?
O1 As1 O4 Cu3 168.0(2) . . . 2_556 ?
O2 As1 O1 Cs1 -68.8(2) . . . 1_565 ?
O2 As1 O1 Cs1 167.29(17) . . . 2_556 ?
O2 As1 O1 Cs1 167.71(17) . . . . ?
O2 As1 O1 Cs1 -68.9(2) . . . 2_566 ?
O2 As1 O1 Cu1 -7.6(14) . . . . ?
O2 As1 O3 Cs1 -165.18(15) . . . . ?
O2 As1 O3 Cs1 -168.98(16) . . . 2_556 ?
O2 As1 O3 Cu1 -74.5(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.3(3) . . . 5_666 ?
O2 As1 O4 Cs1 71.97(15) . . . 1_565 ?
O2 As1 O4 Cs1 67.41(16) . . . 2_566 ?
O2 As1 O4 Cu1 151.8(4) . . . 2_556 ?
O2 As1 O4 Cu3 -68.5(2) . . . 2_556 ?
O2 Cu1 O1 Cs1 172.84(14) 5_676 . . . ?
O2 Cu1 O1 Cs1 48.87(17) 5_676 . . 2_566 ?
O2 Cu1 O1 Cs1 173.39(15) 5_676 . . 2_556 ?
O2 Cu1 O1 Cs1 50.08(16) 5_676 . . 1_565 ?
O2 Cu1 O1 As1 -11.8(14) 5_676 . . . ?
O2 Cu1 O5 Cu2 117.65(16) 5_676 . . . ?
O2 Cu1 O5 Cu2 -1.98(15) 5_676 . . 4 ?
O2 Cu1 O5 Cu3 -118.41(15) 5_676 . . . ?
O2 Cu2 O5 Cu1 173.20(15) 8_564 . . . ?
O2 Cu2 O5 Cu2 -70.64(18) 8_564 . . 4 ?
O2 Cu2 O5 Cu3 64.1(2) 8_564 . . . ?
O3 As1 O1 Cs1 168.77(16) . . . 1_565 ?
O3 As1 O1 Cs1 45.3(2) . . . . ?
O3 As1 O1 Cs1 168.71(16) . . . 2_566 ?
O3 As1 O1 Cs1 44.9(2) . . . 2_556 ?
O3 As1 O1 Cu1 -130.0(13) . . . . ?
O3 As1 O2 Cs1 77.34(16) . . . 6_665 ?
O3 As1 O2 Cs1 72.69(17) . . . 5_666 ?
O3 As1 O2 Cu1 163.1(4) . . . 5_676 ?
O3 As1 O2 Cu2 -57.8(3) . . . 8_565 ?
O3 As1 O4 Cs1 -169.10(14) . . . 1_565 ?
O3 As1 O4 Cs1 -173.67(14) . . . 2_566 ?
O3 As1 O4 Cu1 -89.3(4) . . . 2_556 ?
O3 As1 O4 Cu3 50.4(3) . . . 2_556 ?
O3 Cu1 O1 Cs1 161.46(15) 5_666 . . 1_565 ?
O3 Cu1 O1 Cs1 160.25(15) 5_666 . . 2_566 ?
O3 Cu1 O1 Cs1 -75.23(19) 5_666 . . 2_556 ?
O3 Cu1 O1 Cs1 -75.79(17) 5_666 . . . ?
O3 Cu1 O1 As1 99.5(13) 5_666 . . . ?
O3 Cu1 O5 Cu2 -112.81(17) 5_666 . . 4 ?
O3 Cu1 O5 Cu2 6.83(15) 5_666 . . . ?
O3 Cu1 O5 Cu3 130.77(16) 5_666 . . . ?
O3 Cu2 O5 Cu1 -6.78(15) 5_666 . . . ?
O3 Cu2 O5 Cu2 109.38(18) 5_666 . . 4 ?
O3 Cu2 O5 Cu3 -115.9(2) 5_666 . . . ?
O4 As1 O1 Cs1 52.0(2) . . . 2_566 ?
O4 As1 O1 Cs1 -71.8(2) . . . 2_556 ?
O4 As1 O1 Cs1 -71.4(2) . . . . ?
O4 As1 O1 Cs1 52.1(2) . . . 1_565 ?
O4 As1 O1 Cu1 113.3(13) . . . . ?
O4 As1 O2 Cs1 -165.24(15) . . . 6_665 ?
O4 As1 O2 Cs1 -169.88(15) . . . 5_666 ?
O4 As1 O2 Cu1 -79.5(4) . . . 5_676 ?
O4 As1 O2 Cu2 59.6(3) . . . 8_565 ?
O4 As1 O3 Cs1 72.75(17) . . . 2_556 ?
O4 As1 O3 Cs1 76.55(16) . . . . ?
O4 As1 O3 Cu1 167.2(3) . . . 5_666 ?
O4 As1 O3 Cu2 -61.0(3) . . . 5_666 ?
O4 Cu1 O1 Cs1 67.51(18) 2_556 . . 2_556 ?
O4 Cu1 O1 Cs1 -57.01(16) 2_556 . . 2_566 ?
O4 Cu1 O1 Cs1 -55.80(15) 2_556 . . 1_565 ?
O4 Cu1 O1 Cs1 66.95(17) 2_556 . . . ?
O4 Cu1 O1 As1 -117.7(13) 2_556 . . . ?
O4 Cu1 O5 Cu2 104.44(17) 2_556 . . 4 ?
O4 Cu1 O5 Cu2 -135.93(16) 2_556 . . . ?
O4 Cu1 O5 Cu3 -11.99(14) 2_556 . . . ?
O4 Cu3 O5 Cu1 -167.65(15) 8_564 . . . ?
O4 Cu3 O5 Cu1 12.35(15) 2_556 . . . ?
O4 Cu3 O5 Cu2 122.19(19) 2_556 . . . ?
O4 Cu3 O5 Cu2 -57.81(19) 8_564 . . . ?
O4 Cu3 O5 Cu2 77.82(18) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 -102.18(18) 2_556 . . 4 ?
O5 Cu2 O5 Cu1 72.04(13) 4_545 . . . ?
O5 Cu2 O5 Cu2 -171.80(18) 4_545 . . 4 ?
O5 Cu2 O5 Cu3 -37.11(18) 4_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.550
_oxdiff_exptl_absorpt_empirical_full_min 0.412
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.680(3) 13199 8351 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.211(2) 0 7426 nmt -0.4987 1.5297 -0.0063 -0.4868 -0.5073 -0.0008 0.0151
-0.0180 1.0007
3 0.109(2) 0 6162 nmt 0.4863 -1.5477 0.0104 -0.4932 -0.4862 -0.0031 -0.0013
0.0018 -0.9998

_twin_special_details            
;
Component 2 rotated by -120.0497° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.01 -0.00 1.00] (direct)
Component 3 rotated by 179.9916° 
around [0.95 -0.32 -0.00] (reciprocal) or [0.69 -0.72 0.00] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_19_200_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480021'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl Cs Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0097(2)
_cell_length_b                   6.21450(10)
_cell_length_c                   16.6925(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.622(2)
_cell_angle_gamma                90
_cell_volume                     1142.03(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13975
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      37.4240
_cell_measurement_theta_min      2.4180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.326
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0307
4 7 -14 0.0450
-2 -4 -20 0.0481
-6 -8 -1 0.0392
-11 2 -15 0.0439
10 -6 1 0.0407
-7 8 -6 0.0481
-12 5 3 0.0472
0 1 -23 0.0502
15 -1 -1 0.0349
1 -8 -7 0.0470
-9 6 12 0.0448
-15 2 -6 0.0457
12 -3 -12 0.0488
4 -8 -9 0.0476
5 5 19 0.0403
10 -2 16 0.0392
6 -8 6 0.0373
-14 -2 10 0.0397
-10 -4 -13 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9990 0.9857 0.0075 0.0062 -0.1200 0.0486
3.7966 6.7025 -14.0785 -0.5644 -0.6882 0.4559
-2.1695 -4.4169 -20.0144 -0.6861 0.6509 0.3248
-5.8582 -8.1031 -0.8687 -0.0088 0.9679 -0.2513
-11.0517 2.0585 -15.3850 -0.9501 -0.0085 -0.3119
10.4314 -6.4820 0.6058 0.5024 0.6081 0.6147
-6.9260 7.5527 -5.5290 -0.6015 -0.7299 -0.3249
-12.1401 5.3817 2.7066 -0.4063 -0.4907 -0.7708
0.2580 1.4953 -23.1867 -0.8750 -0.0099 0.4841
15.3204 -1.4175 -0.5812 0.4823 0.0023 0.8760
0.6801 -8.4012 -6.5896 -0.0102 0.9723 0.2337
-9.2683 5.5405 11.7750 0.0082 -0.6004 -0.7996
-14.6919 1.7690 -5.6918 -0.7006 -0.0049 -0.7135
12.4841 -2.5826 -12.3653 -0.0051 0.2422 0.9702
4.1116 -7.7617 -9.0221 -0.0100 0.8822 0.4709
4.8272 4.5104 18.7135 0.7176 -0.6800 -0.1504
10.3608 -2.0625 16.4484 0.9678 0.0088 0.2514
6.1429 -7.6679 6.4331 0.6134 0.7446 0.2633
-13.6775 -1.8557 10.1920 -0.0000 0.2786 -0.9604
-10.4369 -4.1423 -13.2214 -0.6979 0.6598 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.672
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305567000
_diffrn_orient_matrix_UB_12      -0.0249166000
_diffrn_orient_matrix_UB_13      0.0364692000
_diffrn_orient_matrix_UB_21      -0.0103974000
_diffrn_orient_matrix_UB_22      -0.1111904000
_diffrn_orient_matrix_UB_23      -0.0068581000
_diffrn_orient_matrix_UB_31      0.0557412000
_diffrn_orient_matrix_UB_32      -0.0070603000
_diffrn_orient_matrix_UB_33      -0.0207119000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4468
_reflns_number_total             5019
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.142
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+8.4713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.692(3)
 0.1909(18) 0.1172(17)
2. Others
 Fixed Sof: Cs1(0.5)
;
_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
Cs1 Cs 0.2477(5) 0.21372(12) 0.4895(2) 0.0344(6) Uani 0.5 1 d . . P . .
As1 As 0.41118(4) 0.71800(7) 0.59606(2) 0.00771(9) Uani 1 1 d . . . . .
Cu1 Cu 0.41052(5) 0.73260(10) 0.38795(3) 0.01134(11) Uani 1 1 d . . . . .
Cu2 Cu 0.52679(5) 0.55568(9) 0.24485(3) 0.01204(11) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.01358(15) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0333(5) Uani 1 2 d S . P . .
O1 O 0.4002(4) 0.6951(8) 0.4979(2) 0.0268(9) Uani 1 1 d . . . . .
O2 O 0.5087(3) 0.9122(6) 0.6259(2) 0.0145(6) Uani 1 1 d . . . . .
O3 O 0.4552(3) 0.4767(5) 0.63471(18) 0.0126(5) Uani 1 1 d . . . . .
O4 O 0.2715(3) 0.7737(6) 0.6326(2) 0.0132(5) Uani 1 1 d . . . . .
O5 O 0.4164(3) 0.7739(5) 0.27575(16) 0.0078(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
Cs1 Cs1 0.354(7) 2_556 ?
Cs1 As1 3.813(3) 2_546 ?
Cs1 O1 3.414(6) 2_556 ?
Cs1 O1 3.636(5) 1_545 ?
Cs1 O1 3.618(6) 2_546 ?
Cs1 O1 3.433(6) . ?
Cs1 O2 3.410(6) 5_666 ?
Cs1 O2 3.585(6) 6_565 ?
Cs1 O3 3.444(5) 2_556 ?
Cs1 O3 3.694(5) . ?
Cs1 O4 3.415(4) 2_546 ?
Cs1 O4 3.638(4) 1_545 ?
As1 Cs1 3.813(3) 2_566 ?
As1 Cs1 4.149(6) 6_665 ?
As1 Cs1 4.055(6) 5_666 ?
As1 Cs1 3.856(3) 2_556 ?
As1 Cs1 3.978(3) 1_565 ?
As1 O1 1.647(3) . ?
As1 O2 1.687(3) . ?
As1 O3 1.701(3) . ?
As1 O4 1.696(3) . ?
Cu1 Cs1 4.078(5) 6_665 ?
Cu1 Cs1 3.885(3) 1_565 ?
Cu1 Cs1 4.207(3) 2_556 ?
Cu1 Cs1 4.030(4) 2_566 ?
Cu1 Cu2 2.9359(7) . ?
Cu1 Cu3 2.8895(5) . ?
Cu1 O1 1.855(3) . ?
Cu1 O2 2.392(3) 5_676 ?
Cu1 O3 2.008(3) 5_666 ?
Cu1 O4 2.046(3) 2_556 ?
Cu1 O5 1.892(3) . ?
Cu2 Cl1 2.7386(6) 4 ?
Cu2 O2 2.003(3) 8_564 ?
Cu2 O3 2.028(3) 5_666 ?
Cu2 O5 1.896(3) . ?
Cu2 O5 1.892(3) 4_545 ?
Cu3 Cu1 2.8895(5) 7_565 ?
Cu3 O4 1.983(3) 8_564 ?
Cu3 O4 1.983(3) 2_556 ?
Cu3 O5 1.884(3) 7_565 ?
Cu3 O5 1.884(3) . ?
Cl1 Cs1 4.005(4) 7 ?
Cl1 Cu2 2.7387(6) 4_545 ?
Cl1 Cu2 2.7387(6) 6_565 ?
O1 Cs1 3.414(6) 2_556 ?
O1 Cs1 3.618(6) 2_566 ?
O1 Cs1 3.636(5) 1_565 ?
O2 Cs1 3.585(6) 6_665 ?
O2 Cs1 3.410(6) 5_666 ?
O2 Cu1 2.392(3) 5_676 ?
O2 Cu2 2.003(3) 8_565 ?
O3 Cs1 3.444(5) 2_556 ?
O3 Cu1 2.008(3) 5_666 ?
O3 Cu2 2.028(3) 5_666 ?
O4 Cs1 3.638(4) 1_565 ?
O4 Cs1 3.415(4) 2_566 ?
O4 Cu1 2.046(3) 2_556 ?
O4 Cu3 1.983(3) 2_556 ?
O5 Cu2 1.892(3) 4 ?

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
Cs1 Cs1 As1 115.5(9) 2_556 2_546 ?
Cs1 Cs1 O1 84.3(9) 2_556 1_545 ?
Cs1 Cs1 O1 90.1(9) 2_556 2_556 ?
Cs1 Cs1 O1 84.0(9) 2_556 . ?
Cs1 Cs1 O1 90.1(9) 2_556 2_546 ?
Cs1 Cs1 O2 57.8(18) 2_556 6_565 ?
Cs1 Cs1 O2 117.1(19) 2_556 5_666 ?
Cs1 Cs1 O3 43.1(14) 2_556 . ?
Cs1 Cs1 O3 132.9(15) 2_556 2_556 ?
Cs1 Cs1 O4 48.76(9) 2_556 1_545 ?
Cs1 Cs1 O4 126.78(9) 2_556 2_546 ?
O1 Cs1 As1 160.35(13) . 2_546 ?
O1 Cs1 As1 120.92(17) 2_556 2_546 ?
O1 Cs1 As1 60.54(8) 1_545 2_546 ?
O1 Cs1 As1 25.44(6) 2_546 2_546 ?
O1 Cs1 O1 57.81(16) 2_556 . ?
O1 Cs1 O1 54.29(16) 2_546 1_545 ?
O1 Cs1 O1 124.2(2) 2_556 2_546 ?
O1 Cs1 O1 123.1(2) . 1_545 ?
O1 Cs1 O1 173.83(11) . 2_546 ?
O1 Cs1 O1 174.15(13) 2_556 1_545 ?
O1 Cs1 O2 121.75(13) . 6_565 ?
O1 Cs1 O2 78.36(14) 2_556 6_565 ?
O1 Cs1 O3 46.71(9) 2_556 2_556 ?
O1 Cs1 O3 44.67(9) . . ?
O1 Cs1 O3 82.18(10) 2_556 . ?
O1 Cs1 O3 85.69(10) . 2_556 ?
O1 Cs1 O3 129.17(11) 2_546 . ?
O1 Cs1 O3 94.86(13) 1_545 . ?
O1 Cs1 O4 126.61(14) . 1_545 ?
O1 Cs1 O4 43.81(8) 1_545 1_545 ?
O1 Cs1 O4 130.49(16) 2_556 1_545 ?
O1 Cs1 O4 47.29(9) 2_546 1_545 ?
O1 Cs1 O4 135.38(16) 2_556 2_546 ?
O2 Cs1 As1 87.90(8) 5_666 2_546 ?
O2 Cs1 As1 74.01(10) 6_565 2_546 ?
O2 Cs1 O1 127.92(14) 5_666 2_556 ?
O2 Cs1 O1 80.55(15) 5_666 . ?
O2 Cs1 O1 56.82(11) 5_666 1_545 ?
O2 Cs1 O1 100.70(11) 5_666 2_546 ?
O2 Cs1 O1 97.11(11) 6_565 1_545 ?
O2 Cs1 O1 55.58(11) 6_565 2_546 ?
O2 Cs1 O2 153.63(11) 5_666 6_565 ?
O2 Cs1 O3 97.62(12) 6_565 . ?
O2 Cs1 O3 106.12(13) 5_666 2_556 ?
O2 Cs1 O3 89.31(15) 5_666 . ?
O2 Cs1 O4 98.45(12) 5_666 1_545 ?
O2 Cs1 O4 61.53(10) 5_666 2_546 ?
O2 Cs1 O4 57.80(9) 6_565 1_545 ?
O3 Cs1 As1 82.29(10) 2_556 2_546 ?
O3 Cs1 As1 151.80(9) . 2_546 ?
O3 Cs1 O1 99.68(15) 2_556 2_546 ?
O3 Cs1 O1 137.75(12) 2_556 1_545 ?
O3 Cs1 O2 90.59(15) 2_556 6_565 ?
O3 Cs1 O3 125.28(11) 2_556 . ?
O3 Cs1 O4 142.52(18) 2_556 1_545 ?
O4 Cs1 As1 26.41(6) 2_546 2_546 ?
O4 Cs1 As1 70.61(7) 1_545 2_546 ?
O4 Cs1 O1 48.63(9) 2_546 1_545 ?
O4 Cs1 O1 45.28(9) 2_546 2_546 ?
O4 Cs1 O1 138.54(18) 2_546 . ?
O4 Cs1 O2 99.38(13) 2_546 6_565 ?
O4 Cs1 O3 89.15(12) 2_546 2_556 ?
O4 Cs1 O3 82.08(10) 1_545 . ?
O4 Cs1 O3 141.23(16) 2_546 . ?
O4 Cs1 O4 78.07(11) 2_546 1_545 ?
Cs1 As1 Cs1 4.60(10) 2_566 1_565 ?
Cs1 As1 Cs1 100.24(9) 1_565 5_666 ?
Cs1 As1 Cs1 106.72(9) . 6_665 ?
Cs1 As1 Cs1 105.220(10) 2_556 1_565 ?
Cs1 As1 Cs1 99.50(10) 2_566 6_665 ?
Cs1 As1 Cs1 97.52(7) 1_565 6_665 ?
Cs1 As1 Cs1 111.89(9) 2_556 5_666 ?
Cs1 As1 Cs1 105.234(10) 2_566 . ?
Cs1 As1 Cs1 109.73(8) . 5_666 ?
Cs1 As1 Cs1 4.57(10) 2_556 . ?
Cs1 As1 Cs1 109.15(8) 2_556 6_665 ?
Cs1 As1 Cs1 101.99(10) 1_565 . ?
Cs1 As1 Cs1 101.92(8) 2_566 5_666 ?
Cs1 As1 Cs1 4.76(10) 5_666 6_665 ?
Cs1 As1 Cs1 108.27(11) 2_566 2_556 ?
O1 As1 Cs1 57.66(19) . . ?
O1 As1 Cs1 68.81(18) . 6_665 ?
O1 As1 Cs1 62.20(19) . 2_556 ?
O1 As1 Cs1 70.66(17) . 2_566 ?
O1 As1 Cs1 66.06(17) . 1_565 ?
O1 As1 Cs1 73.55(18) . 5_666 ?
O1 As1 O2 113.3(2) . . ?
O1 As1 O3 108.6(2) . . ?
O1 As1 O4 108.5(2) . . ?
O2 As1 Cs1 167.31(15) . 2_556 ?
O2 As1 Cs1 82.04(14) . 1_565 ?
O2 As1 Cs1 79.67(14) . 2_566 ?
O2 As1 Cs1 55.96(12) . 5_666 ?
O2 As1 Cs1 59.00(12) . 6_665 ?
O2 As1 Cs1 165.69(15) . . ?
O2 As1 O3 109.94(18) . . ?
O2 As1 O4 108.94(17) . . ?
O3 As1 Cs1 63.26(13) . 2_556 ?
O3 As1 Cs1 90.05(12) . 6_665 ?
O3 As1 Cs1 167.96(14) . 1_565 ?
O3 As1 Cs1 87.99(12) . 5_666 ?
O3 As1 Cs1 169.14(15) . 2_566 ?
O3 As1 Cs1 66.71(12) . . ?
O4 As1 Cs1 161.91(13) . 6_665 ?
O4 As1 Cs1 85.11(15) . . ?
O4 As1 Cs1 66.11(15) . 1_565 ?
O4 As1 Cs1 63.61(15) . 2_566 ?
O4 As1 Cs1 83.65(15) . 2_556 ?
O4 As1 Cs1 162.20(13) . 5_666 ?
O4 As1 O3 107.41(17) . . ?
Cs1 Cu1 Cs1 107.15(7) . 6_665 ?
Cs1 Cu1 Cs1 100.25(6) 1_565 6_665 ?
Cs1 Cu1 Cs1 4.67(9) 1_565 2_566 ?
Cs1 Cu1 Cs1 103.92(8) 6_665 2_556 ?
Cs1 Cu1 Cs1 4.51(9) . 2_556 ?
Cs1 Cu1 Cs1 97.18(10) 2_566 6_665 ?
Cs1 Cu1 Cs1 102.75(12) 1_565 . ?
Cs1 Cu1 Cs1 100.502(12) 1_565 2_556 ?
Cs1 Cu1 Cs1 97.95(11) 2_566 2_556 ?
Cs1 Cu1 Cs1 100.470(12) 2_566 . ?
Cu2 Cu1 Cs1 107.16(5) . 2_556 ?
Cu2 Cu1 Cs1 152.33(5) . 2_566 ?
Cu2 Cu1 Cs1 148.27(5) . 1_565 ?
Cu2 Cu1 Cs1 88.04(6) . 6_665 ?
Cu2 Cu1 Cs1 103.89(6) . . ?
Cu3 Cu1 Cs1 92.17(6) . 1_565 ?
Cu3 Cu1 Cs1 99.40(6) . 2_556 ?
Cu3 Cu1 Cs1 150.97(6) . 6_665 ?
Cu3 Cu1 Cs1 96.47(6) . 2_566 ?
Cu3 Cu1 Cs1 95.35(6) . . ?
Cu3 Cu1 Cu2 68.529(15) . . ?
O1 Cu1 Cs1 68.37(15) . 1_565 ?
O1 Cu1 Cs1 70.37(17) . 6_665 ?
O1 Cu1 Cs1 52.59(17) . 2_556 ?
O1 Cu1 Cs1 63.85(15) . 2_566 ?
O1 Cu1 Cs1 57.06(17) . . ?
O1 Cu1 Cu2 142.18(15) . . ?
O1 Cu1 Cu3 138.58(16) . . ?
O1 Cu1 O2 103.79(18) . 5_676 ?
O1 Cu1 O3 99.10(17) . 5_666 ?
O1 Cu1 O4 96.37(18) . 2_556 ?
O1 Cu1 O5 178.37(18) . . ?
O2 Cu1 Cs1 61.81(10) 5_676 2_566 ?
O2 Cu1 Cs1 155.62(9) 5_676 2_556 ?
O2 Cu1 Cs1 68.10(9) 5_676 6_665 ?
O2 Cu1 Cs1 60.38(11) 5_676 1_565 ?
O2 Cu1 Cs1 159.68(10) 5_676 . ?
O2 Cu1 Cu2 95.80(8) 5_676 . ?
O2 Cu1 Cu3 96.50(9) 5_676 . ?
O3 Cu1 Cs1 83.90(12) 5_666 . ?
O3 Cu1 Cs1 154.08(12) 5_666 2_566 ?
O3 Cu1 Cs1 57.48(11) 5_666 6_665 ?
O3 Cu1 Cs1 84.54(12) 5_666 2_556 ?
O3 Cu1 Cs1 157.63(12) 5_666 1_565 ?
O3 Cu1 Cu2 43.60(9) 5_666 . ?
O3 Cu1 Cu3 108.62(9) 5_666 . ?
O3 Cu1 O2 107.71(14) 5_666 5_676 ?
O3 Cu1 O4 140.48(14) 5_666 2_556 ?
O4 Cu1 Cs1 160.95(12) 2_556 6_665 ?
O4 Cu1 Cs1 61.39(13) 2_556 1_565 ?
O4 Cu1 Cs1 64.16(12) 2_556 2_566 ?
O4 Cu1 Cs1 76.52(12) 2_556 2_556 ?
O4 Cu1 Cs1 74.54(12) 2_556 . ?
O4 Cu1 Cu2 110.22(10) 2_556 . ?
O4 Cu1 Cu3 43.31(10) 2_556 . ?
O4 Cu1 O2 103.48(14) 2_556 5_676 ?
O5 Cu1 Cs1 127.18(10) . 2_556 ?
O5 Cu1 Cs1 114.93(10) . 2_566 ?
O5 Cu1 Cs1 111.06(12) . 6_665 ?
O5 Cu1 Cs1 110.39(11) . 1_565 ?
O5 Cu1 Cs1 122.69(10) . . ?
O5 Cu1 Cu2 39.24(9) . . ?
O5 Cu1 Cu3 39.96(9) . . ?
O5 Cu1 O2 76.24(12) . 5_676 ?
O5 Cu1 O3 82.42(13) . 5_666 ?
O5 Cu1 O4 82.05(13) . 2_556 ?
Cl1 Cu2 Cu1 102.03(2) 4 . ?
O2 Cu2 Cu1 136.85(10) 8_564 . ?
O2 Cu2 Cl1 93.82(11) 8_564 4 ?
O2 Cu2 O3 179.91(14) 8_564 5_666 ?
O3 Cu2 Cu1 43.07(9) 5_666 . ?
O3 Cu2 Cl1 86.24(10) 5_666 4 ?
O5 Cu2 Cu1 39.15(8) . . ?
O5 Cu2 Cu1 129.96(9) 4_545 . ?
O5 Cu2 Cl1 96.65(10) 4_545 4 ?
O5 Cu2 Cl1 104.68(9) . 4 ?
O5 Cu2 O2 86.65(13) 4_545 8_564 ?
O5 Cu2 O2 98.12(13) . 8_564 ?
O5 Cu2 O3 81.80(12) . 5_666 ?
O5 Cu2 O3 93.41(12) 4_545 5_666 ?
O5 Cu2 O5 157.72(11) 4_545 . ?
Cu1 Cu3 Cu1 180.0 7_565 . ?
O4 Cu3 Cu1 134.95(9) 2_556 7_565 ?
O4 Cu3 Cu1 45.05(9) 2_556 . ?
O4 Cu3 Cu1 134.95(9) 8_564 . ?
O4 Cu3 Cu1 45.05(9) 8_564 7_565 ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 139.82(8) . 7_565 ?
O5 Cu3 Cu1 139.82(8) 7_565 . ?
O5 Cu3 Cu1 40.18(8) 7_565 7_565 ?
O5 Cu3 Cu1 40.18(8) . . ?
O5 Cu3 O4 96.03(12) 7_565 2_556 ?
O5 Cu3 O4 83.97(12) . 2_556 ?
O5 Cu3 O4 96.03(12) . 8_564 ?
O5 Cu3 O4 83.97(12) 7_565 8_564 ?
O5 Cu3 O5 180.0 . 7_565 ?
Cs1 Cl1 Cs1 180.0 . 7 ?
Cu2 Cl1 Cs1 92.34(7) 6_565 . ?
Cu2 Cl1 Cs1 87.66(7) 6_565 7 ?
Cu2 Cl1 Cs1 87.66(7) 4_545 . ?
Cu2 Cl1 Cs1 92.34(7) 4_545 7 ?
Cu2 Cl1 Cu2 180.00(2) 6_565 4_545 ?
Cs1 O1 Cs1 123.94(14) . 2_566 ?
Cs1 O1 Cs1 123.96(14) 2_556 1_565 ?
Cs1 O1 Cs1 124.2(2) 2_556 2_566 ?
Cs1 O1 Cs1 123.1(2) . 1_565 ?
Cs1 O1 Cs1 5.58(11) 2_566 1_565 ?
Cs1 O1 Cs1 5.91(11) 2_556 . ?
As1 O1 Cs1 92.5(2) . 2_556 ?
As1 O1 Cs1 98.4(2) . . ?
As1 O1 Cs1 83.89(17) . 2_566 ?
As1 O1 Cs1 89.47(18) . 1_565 ?
As1 O1 Cu1 165.6(3) . . ?
Cu1 O1 Cs1 83.32(16) . 1_565 ?
Cu1 O1 Cs1 88.74(17) . 2_566 ?
Cu1 O1 Cs1 101.84(19) . 2_556 ?
Cu1 O1 Cs1 95.96(18) . . ?
Cs1 O2 Cs1 5.04(13) 5_666 6_665 ?
As1 O2 Cs1 97.21(15) . 6_665 ?
As1 O2 Cs1 99.84(15) . 5_666 ?
As1 O2 Cu1 150.2(2) . 5_676 ?
As1 O2 Cu2 114.84(17) . 8_565 ?
Cu1 O2 Cs1 82.17(9) 5_676 6_665 ?
Cu1 O2 Cs1 82.05(10) 5_676 5_666 ?
Cu2 O2 Cs1 120.84(16) 8_565 5_666 ?
Cu2 O2 Cs1 125.85(16) 8_565 6_665 ?
Cu2 O2 Cu1 88.33(13) 8_565 5_676 ?
Cs1 O3 Cs1 4.02(14) 2_556 . ?
As1 O3 Cs1 88.26(12) . . ?
As1 O3 Cs1 90.57(13) . 2_556 ?
As1 O3 Cu1 134.97(19) . 5_666 ?
As1 O3 Cu2 119.20(17) . 5_666 ?
Cu1 O3 Cs1 92.36(13) 5_666 . ?
Cu1 O3 Cs1 93.06(14) 5_666 2_556 ?
Cu1 O3 Cu2 93.33(13) 5_666 5_666 ?
Cu2 O3 Cs1 131.29(16) 5_666 . ?
Cu2 O3 Cs1 127.28(16) 5_666 2_556 ?
Cs1 O4 Cs1 4.46(9) 2_566 1_565 ?
As1 O4 Cs1 88.67(16) . 1_565 ?
As1 O4 Cs1 89.99(17) . 2_566 ?
As1 O4 Cu1 143.6(2) . 2_556 ?
As1 O4 Cu3 117.31(18) . 2_556 ?
Cu1 O4 Cs1 85.44(14) 2_556 1_565 ?
Cu1 O4 Cs1 86.89(14) 2_556 2_566 ?
Cu3 O4 Cs1 129.94(16) 2_556 2_566 ?
Cu3 O4 Cs1 134.13(16) 2_556 1_565 ?
Cu3 O4 Cu1 91.64(13) 2_556 2_556 ?
Cu1 O5 Cu2 101.61(14) . . ?
Cu2 O5 Cu1 108.69(14) 4 . ?
Cu2 O5 Cu2 113.50(15) 4 . ?
Cu3 O5 Cu1 99.86(14) . . ?
Cu3 O5 Cu2 110.73(15) . 4 ?
Cu3 O5 Cu2 120.41(15) . . ?

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
Cs1 As1 O1 Cs1 -124.1(2) 2_566 . . 2_556 ?
Cs1 As1 O1 Cs1 123.4(2) . . . 1_565 ?
Cs1 As1 O1 Cs1 -109.38(12) 5_666 . . 2_566 ?
Cs1 As1 O1 Cs1 -123.97(15) 1_565 . . 2_556 ?
Cs1 As1 O1 Cs1 124.1(2) 2_556 . . 2_566 ?
Cs1 As1 O1 Cs1 -0.61(17) . . . 2_556 ?
Cs1 As1 O1 Cs1 -0.12(17) 2_566 . . 1_565 ?
Cs1 As1 O1 Cs1 126.53(15) 5_666 . . 2_556 ?
Cs1 As1 O1 Cs1 -109.01(14) 6_665 . . 1_565 ?
Cs1 As1 O1 Cs1 127.02(15) 6_665 . . 2_556 ?
Cs1 As1 O1 Cs1 123.49(15) . . . 2_566 ?
Cs1 As1 O1 Cs1 -123.49(15) 2_566 . . . ?
Cs1 As1 O1 Cs1 -108.88(15) 6_665 . . 2_566 ?
Cs1 As1 O1 Cs1 0.61(17) 2_556 . . . ?
Cs1 As1 O1 Cs1 123.97(15) 2_556 . . 1_565 ?
Cs1 As1 O1 Cs1 -123.4(2) 1_565 . . . ?
Cs1 As1 O1 Cs1 -109.50(14) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 127.13(16) 5_666 . . . ?
Cs1 As1 O1 Cs1 127.63(18) 6_665 . . . ?
Cs1 As1 O1 Cs1 0.12(17) 1_565 . . 2_566 ?
Cs1 As1 O1 Cu1 -176.3(13) 2_556 . . . ?
Cs1 As1 O1 Cu1 59.6(12) 2_566 . . . ?
Cs1 As1 O1 Cu1 -49.7(12) 5_666 . . . ?
Cs1 As1 O1 Cu1 59.8(12) 1_565 . . . ?
Cs1 As1 O1 Cu1 -176.9(13) . . . . ?
Cs1 As1 O1 Cu1 -49.2(12) 6_665 . . . ?
Cs1 As1 O2 Cs1 -103.78(11) 1_565 . . 6_665 ?
Cs1 As1 O2 Cs1 -107.77(12) 2_566 . . 6_665 ?
Cs1 As1 O2 Cs1 -4.34(9) 6_665 . . 5_666 ?
Cs1 As1 O2 Cs1 4.34(9) 5_666 . . 6_665 ?
Cs1 As1 O2 Cs1 22.1(6) 2_556 . . 6_665 ?
Cs1 As1 O2 Cs1 -0.6(6) . . . 5_666 ?
Cs1 As1 O2 Cs1 3.7(6) . . . 6_665 ?
Cs1 As1 O2 Cs1 17.8(6) 2_556 . . 5_666 ?
Cs1 As1 O2 Cs1 -108.12(12) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 -112.11(13) 2_566 . . 5_666 ?
Cs1 As1 O2 Cu1 -20.9(4) 2_566 . . 5_676 ?
Cs1 As1 O2 Cu1 91.2(4) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 90.5(7) . . . 5_676 ?
Cs1 As1 O2 Cu1 108.9(6) 2_556 . . 5_676 ?
Cs1 As1 O2 Cu1 -17.0(4) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu1 86.8(4) 6_665 . . 5_676 ?
Cs1 As1 O2 Cu2 117.1(2) 2_566 . . 8_565 ?
Cs1 As1 O2 Cu2 -130.8(2) 5_666 . . 8_565 ?
Cs1 As1 O2 Cu2 -131.4(4) . . . 8_565 ?
Cs1 As1 O2 Cu2 -113.1(5) 2_556 . . 8_565 ?
Cs1 As1 O2 Cu2 121.1(2) 1_565 . . 8_565 ?
Cs1 As1 O2 Cu2 -135.2(2) 6_665 . . 8_565 ?
Cs1 As1 O3 Cs1 20.9(6) 1_565 . . . ?
Cs1 As1 O3 Cs1 43.5(7) 2_566 . . . ?
Cs1 As1 O3 Cs1 40.2(6) 2_566 . . 2_556 ?
Cs1 As1 O3 Cs1 -108.22(11) 6_665 . . . ?
Cs1 As1 O3 Cs1 3.30(17) 2_556 . . . ?
Cs1 As1 O3 Cs1 -115.81(12) 5_666 . . 2_556 ?
Cs1 As1 O3 Cs1 -111.52(11) 6_665 . . 2_556 ?
Cs1 As1 O3 Cs1 17.6(7) 1_565 . . 2_556 ?
Cs1 As1 O3 Cs1 -3.30(17) . . . 2_556 ?
Cs1 As1 O3 Cs1 -112.52(10) 5_666 . . . ?
Cs1 As1 O3 Cu1 135.1(5) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu1 -20.9(3) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 91.6(3) . . . 5_666 ?
Cs1 As1 O3 Cu1 94.9(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu1 112.5(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu1 -16.6(3) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 109.80(19) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -137.7(2) . . . 5_666 ?
Cs1 As1 O3 Cu2 -134.4(2) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu2 114.10(19) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -116.7(5) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 -94.2(6) 2_566 . . 5_666 ?
Cs1 As1 O4 Cs1 -109.69(7) . . . 2_566 ?
Cs1 As1 O4 Cs1 -114.03(11) 2_556 . . 2_566 ?
Cs1 As1 O4 Cs1 -105.42(10) . . . 1_565 ?
Cs1 As1 O4 Cs1 22.2(5) 6_665 . . 2_566 ?
Cs1 As1 O4 Cs1 -4.27(10) 1_565 . . 2_566 ?
Cs1 As1 O4 Cs1 4.27(10) 2_566 . . 1_565 ?
Cs1 As1 O4 Cs1 37.7(4) 5_666 . . 2_566 ?
Cs1 As1 O4 Cs1 26.5(4) 6_665 . . 1_565 ?
Cs1 As1 O4 Cs1 41.9(4) 5_666 . . 1_565 ?
Cs1 As1 O4 Cs1 -109.77(6) 2_556 . . 1_565 ?
Cs1 As1 O4 Cu1 -24.9(3) . . . 2_556 ?
Cs1 As1 O4 Cu1 84.7(3) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu1 -29.3(3) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu1 122.4(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 106.9(5) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu1 80.5(3) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 114.06(19) . . . 2_556 ?
Cs1 As1 O4 Cu3 -136.3(2) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu3 109.72(19) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 -98.6(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 -114.0(4) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 -140.5(2) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -123.38(15) 2_556 . . 1_565 ?
Cs1 Cu1 O1 Cs1 124.00(15) 2_566 . . . ?
Cs1 Cu1 O1 Cs1 -124.00(15) . . . 2_566 ?
Cs1 Cu1 O1 Cs1 -124.7(2) 2_556 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -0.70(17) 2_556 . . . ?
Cs1 Cu1 O1 Cs1 1.32(16) 2_566 . . 1_565 ?
Cs1 Cu1 O1 Cs1 122.7(2) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 -122.7(2) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 -127.16(16) 6_665 . . . ?
Cs1 Cu1 O1 Cs1 108.84(15) 6_665 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -1.32(16) 1_565 . . 2_566 ?
Cs1 Cu1 O1 Cs1 124.7(2) 2_566 . . 2_556 ?
Cs1 Cu1 O1 Cs1 110.16(12) 6_665 . . 1_565 ?
Cs1 Cu1 O1 Cs1 0.70(17) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 123.38(16) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -126.46(16) 6_665 . . 2_556 ?
Cs1 Cu1 O1 As1 -60.4(12) 1_565 . . . ?
Cs1 Cu1 O1 As1 176.9(13) . . . . ?
Cs1 Cu1 O1 As1 49.7(12) 6_665 . . . ?
Cs1 Cu1 O1 As1 -59.1(12) 2_566 . . . ?
Cs1 Cu1 O1 As1 176.2(13) 2_556 . . . ?
Cs1 Cu1 O5 Cu2 48.37(18) 1_565 . . 4 ?
Cs1 Cu1 O5 Cu2 58.04(14) 6_665 . . . ?
Cs1 Cu1 O5 Cu2 167.11(11) 2_566 . . . ?
Cs1 Cu1 O5 Cu2 47.16(19) 2_566 . . 4 ?
Cs1 Cu1 O5 Cu2 168.32(12) 1_565 . . . ?
Cs1 Cu1 O5 Cu2 -69.94(18) 2_556 . . . ?
Cs1 Cu1 O5 Cu2 -70.45(17) . . . . ?
Cs1 Cu1 O5 Cu2 -61.90(15) 6_665 . . 4 ?
Cs1 Cu1 O5 Cu2 170.11(11) 2_556 . . 4 ?
Cs1 Cu1 O5 Cu2 169.60(11) . . . 4 ?
Cs1 Cu1 O5 Cu3 53.61(17) . . . . ?
Cs1 Cu1 O5 Cu3 -67.61(15) 1_565 . . . ?
Cs1 Cu1 O5 Cu3 -68.83(15) 2_566 . . . ?
Cs1 Cu1 O5 Cu3 54.12(19) 2_556 . . . ?
Cs1 Cu1 O5 Cu3 -177.89(8) 6_665 . . . ?
Cu1 Cu2 O5 Cu2 116.5(2) . . . 4 ?
Cu1 Cu2 O5 Cu3 -108.9(2) . . . . ?
Cu1 Cu3 O5 Cu1 179.999(0) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 -114.4(2) . . . 4 ?
Cu1 Cu3 O5 Cu2 109.8(2) . . . . ?
Cu1 Cu3 O5 Cu2 -70.2(2) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 65.6(2) 7_565 . . 4 ?
Cu2 Cu1 O1 Cs1 -68.4(3) . . . . ?
Cu2 Cu1 O1 Cs1 168.91(18) . . . 1_565 ?
Cu2 Cu1 O1 Cs1 167.59(16) . . . 2_566 ?
Cu2 Cu1 O1 Cs1 -67.7(3) . . . 2_556 ?
Cu2 Cu1 O1 As1 108.5(12) . . . . ?
Cu2 Cu1 O5 Cu2 -119.9(2) . . . 4 ?
Cu2 Cu1 O5 Cu3 124.07(19) . . . . ?
Cu3 Cu1 O1 Cs1 -68.5(2) . . . 2_566 ?
Cu3 Cu1 O1 Cs1 -67.2(2) . . . 1_565 ?
Cu3 Cu1 O1 Cs1 55.5(2) . . . . ?
Cu3 Cu1 O1 Cs1 56.2(3) . . . 2_556 ?
Cu3 Cu1 O1 As1 -127.6(11) . . . . ?
Cu3 Cu1 O5 Cu2 -124.07(19) . . . . ?
Cu3 Cu1 O5 Cu2 116.0(2) . . . 4 ?
Cl1 Cu2 O5 Cu1 -91.11(12) 4 . . . ?
Cl1 Cu2 O5 Cu2 25.38(15) 4 . . 4 ?
Cl1 Cu2 O5 Cu3 160.03(13) 4 . . . ?
O1 As1 O2 Cs1 -44.2(2) . . . 6_665 ?
O1 As1 O2 Cs1 -48.5(2) . . . 5_666 ?
O1 As1 O2 Cu1 42.6(5) . . . 5_676 ?
O1 As1 O2 Cu2 -179.3(2) . . . 8_565 ?
O1 As1 O3 Cs1 -40.6(2) . . . . ?
O1 As1 O3 Cs1 -43.9(2) . . . 2_556 ?
O1 As1 O3 Cu1 51.0(3) . . . 5_666 ?
O1 As1 O3 Cu2 -178.3(2) . . . 5_666 ?
O1 As1 O4 Cs1 -56.2(2) . . . 2_566 ?
O1 As1 O4 Cs1 -51.9(2) . . . 1_565 ?
O1 As1 O4 Cu1 28.5(4) . . . 2_556 ?
O1 As1 O4 Cu3 167.6(2) . . . 2_556 ?
O2 As1 O1 Cs1 -69.2(2) . . . 1_565 ?
O2 As1 O1 Cs1 166.86(17) . . . 2_556 ?
O2 As1 O1 Cs1 167.47(17) . . . . ?
O2 As1 O1 Cs1 -69.04(19) . . . 2_566 ?
O2 As1 O1 Cu1 -9.4(13) . . . . ?
O2 As1 O3 Cs1 -165.03(15) . . . . ?
O2 As1 O3 Cs1 -168.32(15) . . . 2_556 ?
O2 As1 O3 Cu1 -73.4(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.3(2) . . . 5_666 ?
O2 As1 O4 Cs1 71.81(15) . . . 1_565 ?
O2 As1 O4 Cs1 67.55(15) . . . 2_566 ?
O2 As1 O4 Cu1 152.3(3) . . . 2_556 ?
O2 As1 O4 Cu3 -68.7(2) . . . 2_556 ?
O2 Cu1 O1 Cs1 172.52(14) 5_676 . . . ?
O2 Cu1 O1 Cs1 48.52(16) 5_676 . . 2_566 ?
O2 Cu1 O1 Cs1 173.22(15) 5_676 . . 2_556 ?
O2 Cu1 O1 Cs1 49.85(15) 5_676 . . 1_565 ?
O2 Cu1 O1 As1 -10.6(13) 5_676 . . . ?
O2 Cu1 O5 Cu2 117.66(16) 5_676 . . . ?
O2 Cu1 O5 Cu2 -2.28(14) 5_676 . . 4 ?
O2 Cu1 O5 Cu3 -118.27(15) 5_676 . . . ?
O2 Cu2 O5 Cu1 172.75(15) 8_564 . . . ?
O2 Cu2 O5 Cu2 -70.75(17) 8_564 . . 4 ?
O2 Cu2 O5 Cu3 63.89(19) 8_564 . . . ?
O3 As1 O1 Cs1 168.42(15) . . . 1_565 ?
O3 As1 O1 Cs1 45.1(2) . . . . ?
O3 As1 O1 Cs1 168.55(15) . . . 2_566 ?
O3 As1 O1 Cs1 44.4(2) . . . 2_556 ?
O3 As1 O1 Cu1 -131.8(12) . . . . ?
O3 As1 O2 Cs1 77.48(15) . . . 6_665 ?
O3 As1 O2 Cs1 73.14(16) . . . 5_666 ?
O3 As1 O2 Cu1 164.3(4) . . . 5_676 ?
O3 As1 O2 Cu2 -57.7(2) . . . 8_565 ?
O3 As1 O4 Cs1 -169.15(13) . . . 1_565 ?
O3 As1 O4 Cs1 -173.41(13) . . . 2_566 ?
O3 As1 O4 Cu1 -88.7(4) . . . 2_556 ?
O3 As1 O4 Cu3 50.3(2) . . . 2_556 ?
O3 Cu1 O1 Cs1 160.73(14) 5_666 . . 1_565 ?
O3 Cu1 O1 Cs1 159.41(14) 5_666 . . 2_566 ?
O3 Cu1 O1 Cs1 -75.89(18) 5_666 . . 2_556 ?
O3 Cu1 O1 Cs1 -76.59(17) 5_666 . . . ?
O3 Cu1 O1 As1 100.3(12) 5_666 . . . ?
O3 Cu1 O5 Cu2 -112.68(17) 5_666 . . 4 ?
O3 Cu1 O5 Cu2 7.27(15) 5_666 . . . ?
O3 Cu1 O5 Cu3 131.33(16) 5_666 . . . ?
O3 Cu2 O5 Cu1 -7.21(15) 5_666 . . . ?
O3 Cu2 O5 Cu2 109.29(17) 5_666 . . 4 ?
O3 Cu2 O5 Cu3 -116.07(18) 5_666 . . . ?
O4 As1 O1 Cs1 52.08(19) . . . 2_566 ?
O4 As1 O1 Cs1 -72.0(2) . . . 2_556 ?
O4 As1 O1 Cs1 -71.4(2) . . . . ?
O4 As1 O1 Cs1 52.0(2) . . . 1_565 ?
O4 As1 O1 Cu1 111.7(12) . . . . ?
O4 As1 O2 Cs1 -165.07(14) . . . 6_665 ?
O4 As1 O2 Cs1 -169.41(14) . . . 5_666 ?
O4 As1 O2 Cu1 -78.2(4) . . . 5_676 ?
O4 As1 O2 Cu2 59.8(2) . . . 8_565 ?
O4 As1 O3 Cs1 73.28(16) . . . 2_556 ?
O4 As1 O3 Cs1 76.57(16) . . . . ?
O4 As1 O3 Cu1 168.2(3) . . . 5_666 ?
O4 As1 O3 Cu2 -61.1(2) . . . 5_666 ?
O4 Cu1 O1 Cs1 67.62(18) 2_556 . . 2_556 ?
O4 Cu1 O1 Cs1 -57.08(16) 2_556 . . 2_566 ?
O4 Cu1 O1 Cs1 -55.76(15) 2_556 . . 1_565 ?
O4 Cu1 O1 Cs1 66.92(17) 2_556 . . . ?
O4 Cu1 O1 As1 -116.2(12) 2_556 . . . ?
O4 Cu1 O5 Cu2 103.78(17) 2_556 . . 4 ?
O4 Cu1 O5 Cu2 -136.28(16) 2_556 . . . ?
O4 Cu1 O5 Cu3 -12.21(14) 2_556 . . . ?
O4 Cu3 O5 Cu1 -167.45(15) 8_564 . . . ?
O4 Cu3 O5 Cu1 12.55(15) 2_556 . . . ?
O4 Cu3 O5 Cu2 122.36(19) 2_556 . . . ?
O4 Cu3 O5 Cu2 -57.64(19) 8_564 . . . ?
O4 Cu3 O5 Cu2 78.12(16) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 -101.88(16) 2_556 . . 4 ?
O5 Cu2 O5 Cu1 71.66(12) 4_545 . . . ?
O5 Cu2 O5 Cu2 -171.85(17) 4_545 . . 4 ?
O5 Cu2 O5 Cu3 -37.20(18) 4_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.634
_oxdiff_exptl_absorpt_empirical_full_min 0.433
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.692(3) 13279 8342 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1909(18) 0 6399 nmt 0.4870 -1.5443 0.0097 -0.4929 -0.4877 -0.0022 -0.0047
-0.0014 -0.9997
3 0.1172(17) 0 5858 nmt -0.4853 1.5479 -0.0101 -0.4937 -0.4853 -0.0031 0.0009
-0.0017 0.9999

_twin_special_details            
;
Component 2 rotated by -179.8839° 
around [0.95 -0.31 -0.00] (reciprocal) or [0.69 -0.72 0.00] (direct)
Component 3 rotated by -119.0261° 
around [-0.01 -0.00 1.00] (reciprocal) or [0.00 -0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_12_296_00
_database_code_depnum_ccdc_archive 'CCDC 2480025'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.30790(10)
_cell_length_b                   6.30790(10)
_cell_length_c                   8.3890(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.075(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8736
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      37.5970
_cell_measurement_theta_min      2.4250
_shelx_estimated_absorpt_T_max   0.352
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    18.100
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0307
7 -6 6 0.0448
6 2 5 0.0397
-1 8 0 0.0392
-5 9 -3 0.0470
-6 8 -5 0.0476
-7 3 -6 0.0488
-6 2 8 0.0392
-8 1 0 0.0349
-5 0 -9 0.0554
1 -2 -12 0.0502
-1 2 12 0.0493
7 -2 -8 0.0439
8 -2 -3 0.0457
-7 8 3 0.0373
-8 7 0 0.0407
-3 7 6 0.0475
2 -7 -7 0.0450
7 -8 -3 0.0481
9 -5 1 0.0472
0 -5 9 0.0403
3 4 -7 0.0397
-1 4 -10 0.0481
1 -2 0 0.0343

_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0034 -1.0001 0.0043 0.0062 -0.1200 0.0486
7.3772 -5.6367 5.8873 0.0082 -0.6004 -0.7996
5.8236 1.8706 5.0949 -0.0000 0.2786 -0.9604
-1.1942 8.2238 -0.4354 -0.0088 0.9679 -0.2513
-4.5762 8.5333 -3.2954 -0.0102 0.9723 0.2337
-5.9495 7.8873 -4.5114 -0.0100 0.8822 0.4709
-7.4737 2.6358 -6.1820 -0.0051 0.2422 0.9702
-6.2293 2.0932 8.2944 0.9678 0.0088 0.2514
-8.3214 1.4493 -0.2548 0.4823 0.0023 0.8760
-4.6253 -0.2807 -9.2833 -0.3857 -0.0063 0.9226
0.6881 -1.5074 -11.6561 -0.8750 -0.0099 0.4841
-0.9670 1.5553 11.6418 0.8907 0.0100 -0.4544
6.5675 -2.0900 -7.7615 -0.9501 -0.0085 -0.3119
8.2033 -1.8029 -2.8973 -0.7006 -0.0049 -0.7135
-6.9495 7.7863 3.2610 0.6134 0.7446 0.2633
-8.4628 6.5877 0.3398 0.5024 0.6081 0.6147
-3.2162 7.4726 6.3640 0.6109 0.7438 -0.2712
1.5460 -6.7962 -7.0795 -0.5644 -0.6882 0.4559
7.2776 -7.6703 -2.8082 -0.6015 -0.7299 -0.3249
8.7452 -5.4731 1.3232 -0.4063 -0.4907 -0.7708
-0.1590 -4.5850 9.4085 0.7176 -0.6800 -0.1504
3.1161 4.2051 -6.6615 -0.6979 0.6598 -0.2787
-1.1096 4.4923 -10.0565 -0.6861 0.6509 0.3248
1.0008 -2.0002 0.0012 -0.0489 -0.2191 -0.0144

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.561
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0612360000
_diffrn_orient_matrix_UB_12      -0.0061362000
_diffrn_orient_matrix_UB_13      0.0722447000
_diffrn_orient_matrix_UB_21      0.0210402000
_diffrn_orient_matrix_UB_22      0.1200343000
_diffrn_orient_matrix_UB_23      -0.0134291000
_diffrn_orient_matrix_UB_31      -0.1125488000
_diffrn_orient_matrix_UB_32      -0.0491207000
_diffrn_orient_matrix_UB_33      -0.0418206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                581
_reflns_number_total             615
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0269(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.124
_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)+(0.0182P)²+0.6745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Cs1A Cs 1.0000 1.0000 0.974(2) 0.046(6) Uani 0.31(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.932(3) 0.035(2) Uani 0.19(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80656(4) 0.01253(10) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22229(5) 0.01810(12) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0385(2) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0421(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0017(4) 0.0387(11) Uani 1 6 d S T P . .
O2 O 0.0458(4) 0.5229(2) 0.7364(2) 0.0411(7) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4475(3) 0.0127(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.44(4) 7_777 ?
Cs1A Cs1B 0.79(5) 7_777 ?
Cs1A O1 3.6475(12) 7_667 ?
Cs1A O1 3.6493(13) 1_665 ?
Cs1A O1 3.6493(13) 1_655 ?
Cs1A O1 3.6475(12) 7_677 ?
Cs1A O1 3.6475(12) 7_777 ?
Cs1A O1 3.6493(13) . ?
Cs1A O2 3.740(11) 2_665 ?
Cs1A O2 3.740(11) 2_775 ?
Cs1A O2 3.740(11) 3_565 ?
Cs1A O2 3.740(11) 1_655 ?
Cs1B Cs1A 0.79(5) 7_777 ?
Cs1B Cs1B 1.14(6) 7_777 ?
Cs1B Cl1 3.62(3) . ?
Cs1B O1 3.684(4) 7_677 ?
Cs1B O1 3.684(4) 7_777 ?
Cs1B O1 3.684(4) 7_667 ?
Cs1B O2 3.564(13) 1_665 ?
Cs1B O2 3.564(13) 2_665 ?
Cs1B O2 3.564(13) 2_775 ?
Cs1B O2 3.564(13) 3_665 ?
Cs1B O2 3.564(13) 3_565 ?
Cs1B O2 3.564(13) 1_655 ?
As1 Cs1A 3.903(7) 1_445 ?
As1 Cs1A 3.903(7) 1_455 ?
As1 Cs1A 4.081(9) 7_677 ?
As1 Cs1A 4.081(9) 7_777 ?
As1 Cs1B 3.791(8) 1_445 ?
As1 Cs1B 3.791(8) 1_455 ?
As1 O1 1.637(3) . ?
As1 O2 1.677(2) 3_565 ?
As1 O2 1.677(2) . ?
As1 O2 1.677(2) 2_665 ?
Cu1 Cs1A 3.997(8) 7_676 ?
Cu1 Cs1B 3.865(10) 7_776 ?
Cu1 Cs1B 3.865(10) 7_666 ?
Cu1 Cs1B 3.865(10) 7_676 ?
Cu1 Cu2 2.9569(4) . ?
Cu1 Cu2 2.9569(4) 3_565 ?
Cu1 Cu2 2.9569(4) 2_665 ?
Cu1 O1 1.850(3) 1_554 ?
Cu1 O2 2.100(2) 7_566 ?
Cu1 O2 2.100(2) 9_666 ?
Cu1 O2 2.100(2) 8_556 ?
Cu1 O3 1.890(3) . ?
Cu2 Cu1 2.9569(4) 7_566 ?
Cu2 O2 1.9986(18) . ?
Cu2 O2 1.9987(18) 7_566 ?
Cu2 O3 1.8734(6) . ?
Cu2 O3 1.8734(6) 7_566 ?
Cl1 Cs1A 3.98(2) 7_776 ?
Cl1 Cs1B 3.62(3) 7_776 ?
O1 Cs1A 3.6493(13) 1_455 ?
O1 Cs1A 3.6475(12) 7_677 ?
O1 Cs1A 3.6493(15) 1_445 ?
O1 Cs1A 3.6475(13) 7_667 ?
O1 Cs1A 3.6475(13) 7_777 ?
O1 Cs1B 3.684(4) 7_677 ?
O1 Cs1B 3.684(5) 7_667 ?
O1 Cs1B 3.689(5) 1_455 ?
O1 Cs1B 3.684(5) 7_777 ?
O1 Cu1 1.850(3) 1_556 ?
O2 Cs1A 3.740(11) 1_455 ?
O2 Cs1A 3.740(11) 1_445 ?
O2 Cs1B 3.564(13) 1_455 ?
O2 Cs1B 3.564(13) 1_445 ?
O2 Cu1 2.100(2) 7_566 ?
O3 Cu2 1.8734(6) 3_565 ?
O3 Cu2 1.8734(6) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(4) 7_777 7_777 ?
Cs1A Cs1A O1 86.3(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.8(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.8(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.3(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.8(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.3(3) 7_777 . ?
Cs1A Cs1A O2 122.2(3) 7_777 2_775 ?
Cs1A Cs1A O2 122.2(3) 7_777 1_655 ?
Cs1A Cs1A O2 122.2(2) 7_777 3_565 ?
Cs1A Cs1A O2 122.2(3) 7_777 2_665 ?
Cs1B Cs1A O1 86.3(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.8(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.3(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.8(3) 7_777 7_667 ?
Cs1B Cs1A O1 86.3(3) 7_777 . ?
Cs1B Cs1A O1 86.8(3) 7_777 7_777 ?
Cs1B Cs1A O2 122.2(3) 7_777 3_565 ?
Cs1B Cs1A O2 122.2(3) 7_777 2_775 ?
Cs1B Cs1A O2 122.2(3) 7_777 2_665 ?
Cs1B Cs1A O2 122.2(3) 7_777 1_655 ?
O1 Cs1A O1 119.69(6) 7_677 7_777 ?
O1 Cs1A O1 59.88(2) 7_777 1_655 ?
O1 Cs1A O1 59.88(2) 7_677 . ?
O1 Cs1A O1 119.69(6) 7_777 7_667 ?
O1 Cs1A O1 119.60(7) 1_655 . ?
O1 Cs1A O1 59.88(2) 7_677 1_665 ?
O1 Cs1A O1 173.2(6) 7_677 1_655 ?
O1 Cs1A O1 59.88(2) 7_777 1_665 ?
O1 Cs1A O1 59.88(2) 7_667 1_655 ?
O1 Cs1A O1 173.2(6) 7_667 1_665 ?
O1 Cs1A O1 59.88(2) 7_667 . ?
O1 Cs1A O1 119.60(7) 1_655 1_665 ?
O1 Cs1A O1 173.2(6) 7_777 . ?
O1 Cs1A O1 119.60(7) . 1_665 ?
O1 Cs1A O1 119.69(6) 7_677 7_667 ?
O1 Cs1A O2 43.25(8) 1_665 2_775 ?
O1 Cs1A O2 136.8(4) . 2_775 ?
O1 Cs1A O2 43.25(8) 1_655 1_655 ?
O1 Cs1A O2 87.87(15) 7_677 2_775 ?
O1 Cs1A O2 87.87(15) 7_777 1_655 ?
O1 Cs1A O2 142.4(4) 7_667 2_775 ?
O1 Cs1A O2 136.8(4) 1_665 1_655 ?
O1 Cs1A O2 142.4(4) 7_777 2_665 ?
O1 Cs1A O2 142.4(4) 7_677 1_655 ?
O1 Cs1A O2 136.8(4) 1_655 3_565 ?
O1 Cs1A O2 48.23(9) 7_667 1_655 ?
O1 Cs1A O2 43.25(8) . 3_565 ?
O1 Cs1A O2 95.78(17) . 1_655 ?
O1 Cs1A O2 95.78(17) 1_665 3_565 ?
O1 Cs1A O2 136.8(4) 1_665 2_665 ?
O1 Cs1A O2 95.78(17) 1_655 2_665 ?
O1 Cs1A O2 43.25(8) . 2_665 ?
O1 Cs1A O2 48.23(9) 7_777 2_775 ?
O1 Cs1A O2 48.23(9) 7_677 3_565 ?
O1 Cs1A O2 95.78(17) 1_655 2_775 ?
O1 Cs1A O2 142.4(4) 7_777 3_565 ?
O1 Cs1A O2 87.87(15) 7_677 2_665 ?
O1 Cs1A O2 87.87(15) 7_667 3_565 ?
O1 Cs1A O2 48.23(9) 7_667 2_665 ?
O2 Cs1A O2 42.65(15) 2_665 3_565 ?
O2 Cs1A O2 94.2(4) 3_565 2_775 ?
O2 Cs1A O2 115.0(5) 2_665 2_775 ?
O2 Cs1A O2 57.3(2) 2_665 1_655 ?
O2 Cs1A O2 94.2(4) 3_565 1_655 ?
O2 Cs1A O2 94.2(4) 1_655 2_775 ?
Cs1A Cs1B Cs1B 0.000(19) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(15) 7_777 . ?
Cs1A Cs1B O1 81.3(4) 7_777 7_677 ?
Cs1A Cs1B O1 81.3(5) 7_777 7_777 ?
Cs1A Cs1B O1 81.3(4) 7_777 7_667 ?
Cs1A Cs1B O2 117.4(4) 7_777 1_665 ?
Cs1A Cs1B O2 117.4(4) 7_777 1_655 ?
Cs1A Cs1B O2 117.4(4) 7_777 2_665 ?
Cs1A Cs1B O2 117.4(4) 7_777 3_565 ?
Cs1A Cs1B O2 117.4(4) 7_777 2_775 ?
Cs1A Cs1B O2 117.4(4) 7_777 3_665 ?
Cs1B Cs1B Cl1 180.000(14) 7_777 . ?
Cs1B Cs1B O1 81.3(5) 7_777 7_777 ?
Cs1B Cs1B O1 81.3(4) 7_777 7_667 ?
Cs1B Cs1B O1 81.3(4) 7_777 7_677 ?
Cs1B Cs1B O2 117.4(4) 7_777 2_665 ?
Cs1B Cs1B O2 117.4(4) 7_777 3_665 ?
Cs1B Cs1B O2 117.4(4) 7_777 1_655 ?
Cs1B Cs1B O2 117.4(4) 7_777 2_775 ?
Cs1B Cs1B O2 117.4(4) 7_777 3_565 ?
Cs1B Cs1B O2 117.4(4) 7_777 1_665 ?
Cl1 Cs1B O1 98.7(4) . 7_677 ?
Cl1 Cs1B O1 98.7(4) . 7_777 ?
Cl1 Cs1B O1 98.7(4) . 7_667 ?
O1 Cs1B O1 117.8(2) 7_777 7_667 ?
O1 Cs1B O1 117.8(2) 7_677 7_667 ?
O1 Cs1B O1 117.8(2) 7_677 7_777 ?
O2 Cs1B Cl1 62.6(4) 1_655 . ?
O2 Cs1B Cl1 62.6(4) 3_565 . ?
O2 Cs1B Cl1 62.6(4) 3_665 . ?
O2 Cs1B Cl1 62.6(4) 1_665 . ?
O2 Cs1B Cl1 62.6(4) 2_665 . ?
O2 Cs1B Cl1 62.6(4) 2_775 . ?
O2 Cs1B O1 90.00(14) 2_665 7_677 ?
O2 Cs1B O1 90.00(14) 3_665 7_667 ?
O2 Cs1B O1 90.00(14) 3_565 7_667 ?
O2 Cs1B O1 49.20(7) 3_565 7_677 ?
O2 Cs1B O1 49.20(7) 3_665 7_777 ?
O2 Cs1B O1 149.5(5) 1_655 7_677 ?
O2 Cs1B O1 149.5(5) 2_775 7_667 ?
O2 Cs1B O1 90.00(14) 2_775 7_677 ?
O2 Cs1B O1 90.00(14) 1_665 7_777 ?
O2 Cs1B O1 49.20(7) 1_665 7_677 ?
O2 Cs1B O1 49.20(7) 2_665 7_667 ?
O2 Cs1B O1 149.5(5) 3_665 7_677 ?
O2 Cs1B O1 49.20(7) 1_655 7_667 ?
O2 Cs1B O1 149.5(5) 2_665 7_777 ?
O2 Cs1B O1 149.5(5) 1_665 7_667 ?
O2 Cs1B O1 149.5(5) 3_565 7_777 ?
O2 Cs1B O1 49.20(7) 2_775 7_777 ?
O2 Cs1B O1 90.00(14) 1_655 7_777 ?
O2 Cs1B O2 100.5(5) 2_665 3_665 ?
O2 Cs1B O2 124.5(8) 2_665 2_775 ?
O2 Cs1B O2 100.5(5) 2_665 1_665 ?
O2 Cs1B O2 100.5(5) 1_665 3_665 ?
O2 Cs1B O2 124.5(8) 1_655 1_665 ?
O2 Cs1B O2 100.5(5) 3_565 2_775 ?
O2 Cs1B O2 60.4(3) 2_665 1_655 ?
O2 Cs1B O2 100.5(5) 1_655 2_775 ?
O2 Cs1B O2 60.4(3) 3_565 1_665 ?
O2 Cs1B O2 100.5(5) 3_565 1_655 ?
O2 Cs1B O2 44.87(19) 2_665 3_565 ?
O2 Cs1B O2 124.5(8) 3_565 3_665 ?
O2 Cs1B O2 44.87(19) 2_775 1_665 ?
O2 Cs1B O2 44.87(19) 1_655 3_665 ?
O2 Cs1B O2 60.4(3) 2_775 3_665 ?
Cs1A As1 Cs1A 107.8(3) 1_455 . ?
Cs1A As1 Cs1A 104.71(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.71(3) . 7_677 ?
Cs1A As1 Cs1A 101.2(3) 7_677 7_777 ?
Cs1A As1 Cs1A 5.7(5) 1_455 7_677 ?
Cs1A As1 Cs1A 5.7(5) . 7_777 ?
Cs1A As1 Cs1A 104.71(3) 1_445 7_677 ?
Cs1A As1 Cs1A 107.8(3) . 1_445 ?
Cs1A As1 Cs1A 104.71(3) 1_445 7_777 ?
Cs1A As1 Cs1A 107.8(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.0(3) 1_445 1_445 ?
Cs1B As1 Cs1A 110.4(3) . 1_455 ?
Cs1B As1 Cs1A 110.4(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.4(3) 1_445 1_455 ?
Cs1B As1 Cs1A 10.7(6) . 7_777 ?
Cs1B As1 Cs1A 110.4(3) 1_455 . ?
Cs1B As1 Cs1A 5.0(3) 1_455 1_455 ?
Cs1B As1 Cs1A 5.0(3) . . ?
Cs1B As1 Cs1A 107.67(18) 1_455 7_777 ?
Cs1B As1 Cs1A 107.67(17) . 7_677 ?
Cs1B As1 Cs1A 107.67(18) 1_445 7_777 ?
Cs1B As1 Cs1A 107.67(17) 1_445 7_677 ?
Cs1B As1 Cs1A 110.4(3) . 1_445 ?
Cs1B As1 Cs1A 110.4(3) 1_445 . ?
Cs1B As1 Cs1A 10.7(6) 1_455 7_677 ?
Cs1B As1 Cs1B 112.6(4) 1_455 1_445 ?
Cs1B As1 Cs1B 112.6(4) 1_455 . ?
Cs1B As1 Cs1B 112.6(4) . 1_445 ?
O1 As1 Cs1A 63.2(3) . 7_777 ?
O1 As1 Cs1A 68.9(3) . . ?
O1 As1 Cs1A 68.9(3) . 1_455 ?
O1 As1 Cs1A 63.2(3) . 7_677 ?
O1 As1 Cs1A 68.9(3) . 1_445 ?
O1 As1 Cs1B 73.9(4) . 1_445 ?
O1 As1 Cs1B 73.9(4) . . ?
O1 As1 Cs1B 73.9(4) . 1_455 ?
O1 As1 O2 110.55(7) . . ?
O1 As1 O2 110.55(6) . 2_665 ?
O1 As1 O2 110.55(7) . 3_565 ?
O2 As1 Cs1A 71.91(15) 3_565 1_455 ?
O2 As1 Cs1A 74.96(15) . 7_677 ?
O2 As1 Cs1A 71.92(15) . 1_455 ?
O2 As1 Cs1A 179.5(3) 2_665 1_455 ?
O2 As1 Cs1A 173.7(3) 2_665 7_677 ?
O2 As1 Cs1A 179.5(3) . . ?
O2 As1 Cs1A 71.91(15) 2_665 . ?
O2 As1 Cs1A 71.91(15) 3_565 . ?
O2 As1 Cs1A 74.96(14) 3_565 7_677 ?
O2 As1 Cs1A 71.92(15) . 1_445 ?
O2 As1 Cs1A 71.91(15) 2_665 1_445 ?
O2 As1 Cs1A 74.96(15) 3_565 7_777 ?
O2 As1 Cs1A 74.96(15) 2_665 7_777 ?
O2 As1 Cs1A 179.5(3) 3_565 1_445 ?
O2 As1 Cs1A 173.7(3) . 7_777 ?
O2 As1 Cs1B 69.4(2) 2_665 1_445 ?
O2 As1 Cs1B 175.6(4) . . ?
O2 As1 Cs1B 69.4(2) . 1_445 ?
O2 As1 Cs1B 69.4(2) . 1_455 ?
O2 As1 Cs1B 69.4(2) 2_665 . ?
O2 As1 Cs1B 69.4(2) 3_565 1_455 ?
O2 As1 Cs1B 175.6(4) 3_565 1_445 ?
O2 As1 Cs1B 175.6(4) 2_665 1_455 ?
O2 As1 Cs1B 69.4(2) 3_565 . ?
O2 As1 O2 108.37(7) . 3_565 ?
O2 As1 O2 108.37(7) 3_565 2_665 ?
O2 As1 O2 108.37(7) . 2_665 ?
Cs1B Cu1 Cs1A 106.9(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 4.8(3) 7_676 7_676 ?
Cs1B Cu1 Cs1A 106.9(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.4(4) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.4(4) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.4(4) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.5(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.3(3) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.5(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.5(3) . 7_676 ?
Cu2 Cu1 Cs1B 88.5(3) . 7_666 ?
Cu2 Cu1 Cs1B 147.6(4) . 7_776 ?
Cu2 Cu1 Cs1B 88.5(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.5(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.5(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.6(4) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.5(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.6(4) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.459(9) 3_565 . ?
Cu2 Cu1 Cu2 64.459(9) . 2_665 ?
Cu2 Cu1 Cu2 64.459(9) 3_565 2_665 ?
O1 Cu1 Cs1A 65.7(3) 1_554 7_676 ?
O1 Cu1 Cs1B 70.4(4) 1_554 7_666 ?
O1 Cu1 Cs1B 70.4(4) 1_554 7_776 ?
O1 Cu1 Cs1B 70.4(4) 1_554 7_676 ?
O1 Cu1 Cu2 141.988(6) 1_554 3_565 ?
O1 Cu1 Cu2 141.989(6) 1_554 2_665 ?
O1 Cu1 Cu2 141.988(6) 1_554 . ?
O1 Cu1 O2 99.51(5) 1_554 8_556 ?
O1 Cu1 O2 99.50(5) 1_554 7_566 ?
O1 Cu1 O2 99.51(5) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.2(3) 8_556 7_676 ?
O2 Cu1 Cs1A 67.59(11) 7_566 7_676 ?
O2 Cu1 Cs1A 67.59(11) 9_666 7_676 ?
O2 Cu1 Cs1B 169.9(4) 9_666 7_666 ?
O2 Cu1 Cs1B 169.9(4) 7_566 7_776 ?
O2 Cu1 Cs1B 65.83(14) 7_566 7_676 ?
O2 Cu1 Cs1B 65.83(14) 9_666 7_776 ?
O2 Cu1 Cs1B 65.83(14) 8_556 7_776 ?
O2 Cu1 Cs1B 169.9(4) 8_556 7_676 ?
O2 Cu1 Cs1B 65.83(14) 8_556 7_666 ?
O2 Cu1 Cs1B 65.83(14) 7_566 7_666 ?
O2 Cu1 Cs1B 65.83(14) 9_666 7_676 ?
O2 Cu1 Cu2 100.00(4) 7_566 2_665 ?
O2 Cu1 Cu2 100.00(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.48(5) 7_566 . ?
O2 Cu1 Cu2 42.48(5) 8_556 2_665 ?
O2 Cu1 Cu2 100.00(4) 9_666 . ?
O2 Cu1 Cu2 42.48(5) 9_666 3_565 ?
O2 Cu1 Cu2 100.00(4) 8_556 . ?
O2 Cu1 Cu2 100.00(4) 7_566 3_565 ?
O2 Cu1 Cu2 100.00(4) 9_666 2_665 ?
O2 Cu1 O2 117.33(3) 7_566 8_556 ?
O2 Cu1 O2 117.33(3) 9_666 7_566 ?
O2 Cu1 O2 117.33(3) 9_666 8_556 ?
O3 Cu1 Cs1A 114.3(3) . 7_676 ?
O3 Cu1 Cs1B 109.6(4) . 7_676 ?
O3 Cu1 Cs1B 109.6(4) . 7_776 ?
O3 Cu1 Cs1B 109.6(4) . 7_666 ?
O3 Cu1 Cu2 38.011(6) . . ?
O3 Cu1 Cu2 38.011(6) . 2_665 ?
O3 Cu1 Cu2 38.011(6) . 3_565 ?
O3 Cu1 O2 80.49(5) . 7_566 ?
O3 Cu1 O2 80.49(5) . 9_666 ?
O3 Cu1 O2 80.49(5) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 45.21(6) 7_566 . ?
O2 Cu2 Cu1 134.79(6) . . ?
O2 Cu2 Cu1 134.79(6) 7_566 7_566 ?
O2 Cu2 Cu1 45.21(6) . 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 38.40(8) . . ?
O3 Cu2 Cu1 38.40(8) 7_566 7_566 ?
O3 Cu2 Cu1 141.60(8) 7_566 . ?
O3 Cu2 Cu1 141.60(8) . 7_566 ?
O3 Cu2 O2 83.61(10) 7_566 . ?
O3 Cu2 O2 96.39(10) 7_566 7_566 ?
O3 Cu2 O2 83.61(10) . 7_566 ?
O3 Cu2 O2 96.39(10) . . ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(2) 7_776 7_776 ?
Cs1B Cl1 Cs1A 0.000(4) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 6.8(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.69(7) 7_677 7_777 ?
Cs1A O1 Cs1A 119.69(7) 7_677 7_667 ?
Cs1A O1 Cs1A 120.12(3) 7_677 . ?
Cs1A O1 Cs1A 120.12(2) 7_667 . ?
Cs1A O1 Cs1A 119.69(6) 7_777 7_667 ?
Cs1A O1 Cs1A 6.8(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.60(8) 1_455 1_445 ?
Cs1A O1 Cs1A 120.12(3) 7_777 1_455 ?
Cs1A O1 Cs1A 6.8(6) 7_777 . ?
Cs1A O1 Cs1A 120.12(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.60(8) 1_455 . ?
Cs1A O1 Cs1A 120.12(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.12(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.60(7) 1_445 . ?
Cs1A O1 Cs1B 120.19(4) . 7_667 ?
Cs1A O1 Cs1B 120.19(4) 1_445 7_777 ?
Cs1A O1 Cs1B 119.02(12) 7_777 7_667 ?
Cs1A O1 Cs1B 120.11(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.5(3) 7_667 7_667 ?
Cs1A O1 Cs1B 5.5(3) 1_455 1_455 ?
Cs1A O1 Cs1B 120.19(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.85(14) . 1_455 ?
Cs1A O1 Cs1B 12.3(7) . 7_777 ?
Cs1A O1 Cs1B 119.02(13) 7_677 7_777 ?
Cs1A O1 Cs1B 119.02(13) 7_677 7_667 ?
Cs1A O1 Cs1B 5.5(3) 7_777 7_777 ?
Cs1A O1 Cs1B 120.19(4) 1_455 7_667 ?
Cs1A O1 Cs1B 119.02(13) 7_667 7_777 ?
Cs1A O1 Cs1B 12.3(7) 1_445 7_667 ?
Cs1A O1 Cs1B 5.5(3) 7_677 7_677 ?
Cs1A O1 Cs1B 12.3(7) 7_677 1_455 ?
Cs1A O1 Cs1B 119.02(13) 7_777 7_677 ?
Cs1A O1 Cs1B 120.11(4) 7_667 1_455 ?
Cs1A O1 Cs1B 119.02(13) 7_667 7_677 ?
Cs1A O1 Cs1B 118.85(14) 1_445 1_455 ?
Cs1A O1 Cs1B 12.3(7) 1_455 7_677 ?
Cs1A O1 Cs1B 120.19(4) 1_445 7_677 ?
Cs1A O1 Cs1B 120.19(4) . 7_677 ?
Cs1B O1 Cs1B 117.8(2) 7_677 7_667 ?
Cs1B O1 Cs1B 120.80(9) 7_667 1_455 ?
Cs1B O1 Cs1B 17.8(9) 7_677 1_455 ?
Cs1B O1 Cs1B 117.8(2) 7_777 7_667 ?
Cs1B O1 Cs1B 120.80(8) 7_777 1_455 ?
Cs1B O1 Cs1B 117.8(2) 7_677 7_777 ?
As1 O1 Cs1A 86.3(3) . 1_445 ?
As1 O1 Cs1A 86.3(3) . 1_455 ?
As1 O1 Cs1A 86.3(3) . . ?
As1 O1 Cs1A 93.2(3) . 7_777 ?
As1 O1 Cs1A 93.2(3) . 7_677 ?
As1 O1 Cs1A 93.2(3) . 7_667 ?
As1 O1 Cs1B 80.9(4) . 1_455 ?
As1 O1 Cs1B 98.7(4) . 7_777 ?
As1 O1 Cs1B 98.7(4) . 7_677 ?
As1 O1 Cs1B 98.7(4) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 93.7(3) 1_556 . ?
Cu1 O1 Cs1A 93.6(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.8(3) 1_556 7_677 ?
Cu1 O1 Cs1A 93.7(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.8(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.8(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.1(4) 1_556 1_455 ?
Cu1 O1 Cs1B 81.3(4) 1_556 7_677 ?
Cu1 O1 Cs1B 81.3(4) 1_556 7_777 ?
Cu1 O1 Cs1B 81.3(4) 1_556 7_667 ?
Cs1A O2 Cs1A 115.0(5) 1_455 1_445 ?
Cs1B O2 Cs1A 4.8(3) 1_455 1_455 ?
Cs1B O2 Cs1A 119.7(6) 1_445 1_455 ?
Cs1B O2 Cs1A 119.7(6) 1_455 1_445 ?
Cs1B O2 Cs1A 4.8(3) 1_445 1_445 ?
Cs1B O2 Cs1B 124.5(8) 1_455 1_445 ?
As1 O2 Cs1A 82.85(10) . 1_445 ?
As1 O2 Cs1A 82.85(10) . 1_455 ?
As1 O2 Cs1B 84.50(15) . 1_445 ?
As1 O2 Cs1B 84.50(15) . 1_455 ?
As1 O2 Cu1 149.94(11) . 7_566 ?
As1 O2 Cu2 117.75(11) . . ?
Cu1 O2 Cs1A 81.14(5) 7_566 1_455 ?
Cu1 O2 Cs1A 81.13(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.64(6) 7_566 1_445 ?
Cu1 O2 Cs1B 81.64(6) 7_566 1_455 ?
Cu2 O2 Cs1A 121.4(3) . 1_455 ?
Cu2 O2 Cs1A 121.4(3) . 1_445 ?
Cu2 O2 Cs1B 116.6(4) . 1_455 ?
Cu2 O2 Cs1B 116.6(4) . 1_445 ?
Cu2 O2 Cu1 92.31(9) . 7_566 ?
Cu2 O3 Cu1 103.59(8) 2_665 . ?
Cu2 O3 Cu1 103.59(8) 3_565 . ?
Cu2 O3 Cu1 103.59(8) . . ?
Cu2 O3 Cu2 114.66(6) 3_565 . ?
Cu2 O3 Cu2 114.66(6) 3_565 2_665 ?
Cu2 O3 Cu2 114.66(6) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(2) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(2) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(4) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(4) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(2) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(5) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(4) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(4) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(4) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(2) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(2) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(4) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(2) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(2) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(4) . . . 7_677 ?
Cs1A As1 O2 Cs1A -111.37(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.0(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -116.4(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 116.4(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.0(6) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -115.9(3) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.5(3) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 9.6(6) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.0(6) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.5(3) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.2(3) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -53.2(2) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.2(3) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.8(3) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.8(3) 1_445 . . . ?
Cs1A As1 O2 Cu2 126.8(2) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(2) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(2) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(4) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(2) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(4) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(4) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(2) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(5) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -121.0(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.5(3) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.5(3) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.0(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -125.5(8) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 125.5(8) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -62.8(4) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 62.8(4) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -117.2(4) 1_445 . . . ?
Cs1B As1 O2 Cu2 117.2(4) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(1) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.86(11) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.14(11) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.86(11) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.14(11) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.000(0) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.2(3) . . . 1_455 ?
O1 As1 O2 Cs1A -58.2(3) . . . 1_445 ?
O1 As1 O2 Cs1B 62.8(4) . . . 1_455 ?
O1 As1 O2 Cs1B -62.8(4) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(1) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . . ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 180.000(4) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.000(4) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B 180.000(2) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 60.000(4) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(4) . . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(4) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(2) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(2) . . . 7_777 ?
O2 As1 O1 Cs1B 60.000(4) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(5) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(4) . . . 7_677 ?
O2 As1 O2 Cs1A 179.5(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 63.1(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.5(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -63.1(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.9(4) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.9(4) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 58.5(4) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -58.5(4) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.30(8) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.30(8) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.70(8) 2_665 . . . ?
O2 As1 O2 Cu2 58.70(8) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.000(0) 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.000(1) 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.000(0) 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(1) 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(0) 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.86(11) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.14(11) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.14(11) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.86(11) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.529
_oxdiff_exptl_absorpt_empirical_full_min 0.641
####################################################################### 
# 
# 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_aver-ascscl-t-rep_15_280_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480028'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cs Cu5 O10, Cl'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.9966(3)
_cell_length_b                   6.2472(2)
_cell_length_c                   16.7226(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.503(2)
_cell_angle_gamma                90
_cell_volume                     1148.76(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12390
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      37.2930
_cell_measurement_theta_min      2.4120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.219
_exptl_absorpt_correction_T_max  0.395
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0307
-5 5 -19 0.0403
12 5 -3 0.0472
-15 -1 1 0.0349
-10 -7 -1 0.0407
-6 -8 -6 0.0373
2 -4 20 0.0481
10 -4 13 0.0397
-4 7 14 0.0450
11 2 15 0.0439
0 1 23 0.0502
-1 -8 7 0.0470
9 6 -12 0.0448
-10 -2 -17 0.0392
-12 -3 12 0.0488
-4 -8 9 0.0476
7 8 6 0.0481
15 2 6 0.0457
6 -8 1 0.0392
14 -2 -10 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9992 0.9901 -0.0077 0.0062 -0.1200 0.0486
-4.8370 4.5346 -18.7493 0.7176 -0.6800 -0.1504
12.1197 5.4136 -2.6775 -0.4063 -0.4907 -0.7708
-15.3027 -1.4306 0.5490 0.4823 0.0023 0.8760
-10.4130 -6.5180 -0.6397 0.5024 0.6081 0.6147
-6.1302 -7.7069 -6.4711 0.6134 0.7446 0.2633
2.1826 -4.4418 20.0474 -0.6861 0.6509 0.3248
10.4379 -4.1613 13.2591 -0.6979 0.6598 -0.2787
-3.7942 6.7313 14.1089 -0.5644 -0.6882 0.4559
11.0453 2.0699 15.4392 -0.9501 -0.0085 -0.3119
-0.2483 1.4980 23.2315 -0.8750 -0.0099 0.4841
-0.6657 -8.4443 6.5850 -0.0102 0.9723 0.2337
9.2462 5.5738 -11.7679 0.0082 -0.6004 -0.7996
-10.3556 -2.0735 -16.5031 0.9678 0.0088 0.2514
-12.4621 -2.6027 12.3583 -0.0051 0.2422 0.9702
-4.0934 -7.8035 9.0163 -0.0100 0.8822 0.4709
6.9123 7.5916 5.5668 -0.6015 -0.7299 -0.3249
14.6775 1.7823 5.7349 -0.7006 -0.0049 -0.7135
5.8628 -8.1410 0.8673 -0.0088 0.9679 -0.2513
13.6609 -1.8575 -10.1867 -0.0000 0.2786 -0.9604

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5373
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.652
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305052000
_diffrn_orient_matrix_UB_12      -0.0247660000
_diffrn_orient_matrix_UB_13      -0.0363925000
_diffrn_orient_matrix_UB_21      0.0104375000
_diffrn_orient_matrix_UB_22      -0.1106434000
_diffrn_orient_matrix_UB_23      0.0068184000
_diffrn_orient_matrix_UB_31      -0.0558368000
_diffrn_orient_matrix_UB_32      -0.0071324000
_diffrn_orient_matrix_UB_33      0.0206997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4534
_reflns_number_total             5373
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.733
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.351
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         5373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.099
_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)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.679(3)
 0.198(2) 0.123(2)
2. Others
 Fixed Sof: Cs1(0.5)
;
_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
Cs1 Cs 0.2491(5) 0.22076(14) 0.48555(14) 0.0486(6) Uani 0.5 1 d . . P . .
As1 As 0.41250(4) 0.72502(7) 0.59631(2) 0.01091(11) Uani 1 1 d . . . . .
Cu1 Cu 0.41201(7) 0.73677(10) 0.38832(3) 0.01663(13) Uani 1 1 d . . . . .
Cu2 Cu 0.52243(6) 0.54545(10) 0.24586(3) 0.01898(15) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.0207(2) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0427(6) Uani 1 2 d S . P . .
O1 O 0.4053(6) 0.7069(8) 0.4984(2) 0.0359(11) Uani 1 1 d . . . . .
O2 O 0.5061(4) 0.9217(6) 0.6272(2) 0.0228(7) Uani 1 1 d . . . . .
O3 O 0.4599(4) 0.4873(6) 0.6342(2) 0.0202(7) Uani 1 1 d . . . . .
O4 O 0.2718(4) 0.7713(6) 0.6324(3) 0.0197(7) Uani 1 1 d . . . . .
O5 O 0.4163(4) 0.7696(5) 0.27594(18) 0.0110(5) 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 Cs1 0.483(5) 2_556 ?
Cs1 As1 3.819(3) 2_546 ?
Cs1 O1 3.646(6) 1_545 ?
Cs1 O1 3.491(6) 2_556 ?
Cs1 O1 3.643(6) 2_546 ?
Cs1 O1 3.495(6) . ?
Cs1 O2 3.418(6) 5_666 ?
Cs1 O2 3.696(6) 6_565 ?
Cs1 O3 3.771(5) . ?
Cs1 O3 3.462(5) 2_556 ?
Cs1 O4 3.438(4) 2_546 ?
Cs1 O4 3.737(4) 1_545 ?
As1 Cs1 3.990(5) 5_666 ?
As1 Cs1 4.168(5) 6_665 ?
As1 Cs1 3.862(2) 2_556 ?
As1 Cs1 4.024(2) 1_565 ?
As1 Cs1 3.819(3) 2_566 ?
As1 O1 1.642(4) . ?
As1 O2 1.681(4) . ?
As1 O3 1.695(4) . ?
As1 O4 1.690(4) . ?
Cu1 Cs1 3.879(3) 1_565 ?
Cu1 Cs1 4.098(3) 2_566 ?
Cu1 Cs1 4.044(4) 6_665 ?
Cu1 Cu2 2.9375(8) . ?
Cu1 Cu2 3.0499(8) 4 ?
Cu1 Cu3 2.9084(6) . ?
Cu1 O1 1.853(4) . ?
Cu1 O2 2.331(4) 5_676 ?
Cu1 O3 2.024(4) 5_666 ?
Cu1 O4 2.059(4) 2_556 ?
Cu1 O5 1.892(3) . ?
Cu2 Cu1 3.0499(8) 4_545 ?
Cu2 O2 2.002(4) 8_564 ?
Cu2 O3 2.024(3) 5_666 ?
Cu2 O5 1.894(3) . ?
Cu2 O5 1.887(3) 4_545 ?
Cu3 Cu1 2.9084(6) 7_565 ?
Cu3 O4 1.988(4) 2_556 ?
Cu3 O4 1.988(4) 8_564 ?
Cu3 O5 1.880(4) . ?
Cu3 O5 1.880(4) 7_565 ?
Cl1 Cs1 3.943(2) 7 ?
O1 Cs1 3.646(6) 1_565 ?
O1 Cs1 3.643(6) 2_566 ?
O1 Cs1 3.491(6) 2_556 ?
O2 Cs1 3.418(6) 5_666 ?
O2 Cs1 3.696(6) 6_665 ?
O2 Cu1 2.331(4) 5_676 ?
O2 Cu2 2.001(4) 8_565 ?
O3 Cs1 3.462(5) 2_556 ?
O3 Cu1 2.024(4) 5_666 ?
O3 Cu2 2.024(3) 5_666 ?
O4 Cs1 3.438(4) 2_566 ?
O4 Cs1 3.737(4) 1_565 ?
O4 Cu1 2.059(4) 2_556 ?
O4 Cu3 1.988(4) 2_556 ?
O5 Cu2 1.887(3) 4 ?

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
Cs1 Cs1 As1 111.9(6) 2_556 2_546 ?
Cs1 Cs1 O1 86.6(6) 2_556 2_546 ?
Cs1 Cs1 O1 86.5(6) 2_556 2_556 ?
Cs1 Cs1 O1 85.6(6) 2_556 . ?
Cs1 Cs1 O1 85.8(6) 2_556 1_545 ?
Cs1 Cs1 O2 121.8(12) 2_556 5_666 ?
Cs1 Cs1 O2 51.8(11) 2_556 6_565 ?
Cs1 Cs1 O3 47.4(9) 2_556 . ?
Cs1 Cs1 O3 126.7(10) 2_556 2_556 ?
Cs1 Cs1 O4 48.80(9) 2_556 1_545 ?
Cs1 Cs1 O4 125.12(11) 2_556 2_546 ?
O1 Cs1 As1 120.52(16) 2_556 2_546 ?
O1 Cs1 As1 162.53(10) . 2_546 ?
O1 Cs1 As1 61.62(9) 1_545 2_546 ?
O1 Cs1 As1 25.28(6) 2_546 2_546 ?
O1 Cs1 O1 122.2(2) 2_556 2_546 ?
O1 Cs1 O1 58.56(19) 2_556 . ?
O1 Cs1 O1 172.13(9) 2_556 1_545 ?
O1 Cs1 O1 172.10(8) . 2_546 ?
O1 Cs1 O1 55.9(2) 2_546 1_545 ?
O1 Cs1 O1 122.0(2) . 1_545 ?
O1 Cs1 O2 78.78(14) 2_556 6_565 ?
O1 Cs1 O2 95.33(11) 1_545 6_565 ?
O1 Cs1 O2 53.15(12) 2_546 6_565 ?
O1 Cs1 O2 121.84(12) . 6_565 ?
O1 Cs1 O3 128.68(11) 2_546 . ?
O1 Cs1 O3 82.06(10) 2_556 . ?
O1 Cs1 O3 93.64(13) 1_545 . ?
O1 Cs1 O3 43.68(10) . . ?
O1 Cs1 O4 129.27(14) 2_556 1_545 ?
O1 Cs1 O4 125.63(13) . 1_545 ?
O1 Cs1 O4 43.19(10) 1_545 1_545 ?
O1 Cs1 O4 47.00(10) 2_546 1_545 ?
O2 Cs1 As1 87.56(8) 5_666 2_546 ?
O2 Cs1 As1 72.39(10) 6_565 2_546 ?
O2 Cs1 O1 100.42(12) 5_666 2_546 ?
O2 Cs1 O1 130.91(14) 5_666 2_556 ?
O2 Cs1 O1 55.28(12) 5_666 1_545 ?
O2 Cs1 O1 82.61(14) 5_666 . ?
O2 Cs1 O2 150.26(12) 5_666 6_565 ?
O2 Cs1 O3 97.33(10) 6_565 . ?
O2 Cs1 O3 109.16(12) 5_666 2_556 ?
O2 Cs1 O3 89.79(14) 5_666 . ?
O2 Cs1 O4 96.80(11) 5_666 1_545 ?
O2 Cs1 O4 61.31(10) 5_666 2_546 ?
O2 Cs1 O4 56.11(9) 6_565 1_545 ?
O3 Cs1 As1 151.14(8) . 2_546 ?
O3 Cs1 As1 83.00(10) 2_556 2_546 ?
O3 Cs1 O1 45.97(10) 2_556 2_556 ?
O3 Cs1 O1 140.14(11) 2_556 1_545 ?
O3 Cs1 O1 99.14(15) 2_556 2_546 ?
O3 Cs1 O1 86.62(10) 2_556 . ?
O3 Cs1 O2 90.37(14) 2_556 6_565 ?
O3 Cs1 O3 124.74(11) 2_556 . ?
O3 Cs1 O4 141.41(16) 2_556 1_545 ?
O4 Cs1 As1 69.78(7) 1_545 2_546 ?
O4 Cs1 As1 26.27(7) 2_546 2_546 ?
O4 Cs1 O1 140.86(16) 2_546 . ?
O4 Cs1 O1 49.01(10) 2_546 1_545 ?
O4 Cs1 O1 45.04(10) 2_546 2_546 ?
O4 Cs1 O1 136.41(16) 2_546 2_556 ?
O4 Cs1 O2 97.22(12) 2_546 6_565 ?
O4 Cs1 O3 140.94(15) 2_546 . ?
O4 Cs1 O3 82.04(10) 1_545 . ?
O4 Cs1 O3 91.16(11) 2_546 2_556 ?
O4 Cs1 O4 76.53(13) 2_546 1_545 ?
Cs1 As1 Cs1 100.99(8) 5_666 1_565 ?
Cs1 As1 Cs1 100.79(9) 2_566 6_665 ?
Cs1 As1 Cs1 6.40(8) 2_566 1_565 ?
Cs1 As1 Cs1 105.232(11) 2_566 . ?
Cs1 As1 Cs1 6.32(7) 5_666 6_665 ?
Cs1 As1 Cs1 108.61(7) 5_666 . ?
Cs1 As1 Cs1 6.35(7) 2_556 . ?
Cs1 As1 Cs1 103.93(7) 2_566 5_666 ?
Cs1 As1 Cs1 101.13(8) 1_565 . ?
Cs1 As1 Cs1 112.04(7) 2_556 5_666 ?
Cs1 As1 Cs1 108.46(7) 2_556 6_665 ?
Cs1 As1 Cs1 105.215(11) 2_556 1_565 ?
Cs1 As1 Cs1 97.33(6) 1_565 6_665 ?
Cs1 As1 Cs1 104.55(7) . 6_665 ?
Cs1 As1 Cs1 108.85(10) 2_566 2_556 ?
O1 As1 Cs1 64.7(2) . 2_556 ?
O1 As1 Cs1 66.3(2) . 6_665 ?
O1 As1 Cs1 58.3(2) . . ?
O1 As1 Cs1 71.36(19) . 2_566 ?
O1 As1 Cs1 64.96(19) . 1_565 ?
O1 As1 Cs1 72.6(2) . 5_666 ?
O1 As1 O2 112.4(2) . . ?
O1 As1 O3 108.9(2) . . ?
O1 As1 O4 109.4(3) . . ?
O2 As1 Cs1 81.28(15) . 1_565 ?
O2 As1 Cs1 58.22(14) . 5_666 ?
O2 As1 Cs1 62.19(14) . 6_665 ?
O2 As1 Cs1 78.41(15) . 2_566 ?
O2 As1 Cs1 166.74(15) . . ?
O2 As1 Cs1 169.64(17) . 2_556 ?
O2 As1 O3 109.9(2) . . ?
O2 As1 O4 108.96(19) . . ?
O3 As1 Cs1 168.83(14) . 1_565 ?
O3 As1 Cs1 85.30(14) . 5_666 ?
O3 As1 Cs1 88.06(14) . 6_665 ?
O3 As1 Cs1 63.70(14) . 2_556 ?
O3 As1 Cs1 67.95(14) . . ?
O3 As1 Cs1 170.15(16) . 2_566 ?
O4 As1 Cs1 64.20(15) . 2_566 ?
O4 As1 Cs1 68.06(15) . 1_565 ?
O4 As1 Cs1 83.86(15) . . ?
O4 As1 Cs1 165.24(13) . 5_666 ?
O4 As1 Cs1 81.15(15) . 2_556 ?
O4 As1 Cs1 164.58(14) . 6_665 ?
O4 As1 O3 107.19(19) . . ?
Cs1 Cu1 Cs1 104.21(10) 1_565 . ?
Cs1 Cu1 Cs1 100.748(15) . 2_566 ?
Cs1 Cu1 Cs1 101.85(5) 1_565 6_665 ?
Cs1 Cu1 Cs1 107.39(5) . 6_665 ?
Cs1 Cu1 Cs1 98.26(9) 6_665 2_566 ?
Cs1 Cu1 Cs1 6.19(6) 1_565 2_566 ?
Cu2 Cu1 Cs1 85.90(4) 4 1_565 ?
Cu2 Cu1 Cs1 100.94(4) . . ?
Cu2 Cu1 Cs1 91.04(4) 4 2_566 ?
Cu2 Cu1 Cs1 88.21(5) . 6_665 ?
Cu2 Cu1 Cs1 154.32(4) . 2_566 ?
Cu2 Cu1 Cs1 91.87(4) 4 6_665 ?
Cu2 Cu1 Cs1 148.52(4) . 1_565 ?
Cu2 Cu1 Cs1 155.49(4) 4 . ?
Cu2 Cu1 Cu2 63.803(13) . 4 ?
Cu3 Cu1 Cs1 94.14(5) . . ?
Cu3 Cu1 Cs1 97.11(5) . 2_566 ?
Cu3 Cu1 Cs1 91.68(5) . 1_565 ?
Cu3 Cu1 Cs1 150.57(5) . 6_665 ?
Cu3 Cu1 Cu2 67.744(16) . . ?
Cu3 Cu1 Cu2 62.870(15) . 4 ?
O1 Cu1 Cs1 62.72(17) . 2_566 ?
O1 Cu1 Cs1 69.6(2) . 6_665 ?
O1 Cu1 Cs1 68.86(17) . 1_565 ?
O1 Cu1 Cs1 59.84(18) . . ?
O1 Cu1 Cu2 143.76(18) . 4 ?
O1 Cu1 Cu2 141.75(17) . . ?
O1 Cu1 Cu3 139.8(2) . . ?
O1 Cu1 O2 102.8(2) . 5_676 ?
O1 Cu1 O3 98.58(19) . 5_666 ?
O1 Cu1 O4 97.5(2) . 2_556 ?
O1 Cu1 O5 179.0(2) . . ?
O2 Cu1 Cs1 161.61(10) 5_676 . ?
O2 Cu1 Cs1 68.34(11) 5_676 6_665 ?
O2 Cu1 Cs1 63.34(11) 5_676 2_566 ?
O2 Cu1 Cs1 60.89(12) 5_676 1_565 ?
O2 Cu1 Cu2 41.01(9) 5_676 4 ?
O2 Cu1 Cu2 96.85(10) 5_676 . ?
O2 Cu1 Cu3 96.89(10) 5_676 . ?
O3 Cu1 Cs1 58.88(12) 5_666 6_665 ?
O3 Cu1 Cs1 80.48(13) 5_666 . ?
O3 Cu1 Cs1 160.40(12) 5_666 1_565 ?
O3 Cu1 Cs1 155.65(12) 5_666 2_566 ?
O3 Cu1 Cu2 43.46(10) 5_666 . ?
O3 Cu1 Cu2 97.53(11) 5_666 4 ?
O3 Cu1 Cu3 107.10(10) 5_666 . ?
O3 Cu1 O2 110.01(16) 5_666 5_676 ?
O3 Cu1 O4 136.46(15) 5_666 2_556 ?
O4 Cu1 Cs1 162.92(13) 2_556 6_665 ?
O4 Cu1 Cs1 62.14(13) 2_556 1_565 ?
O4 Cu1 Cs1 65.23(13) 2_556 2_566 ?
O4 Cu1 Cs1 73.32(12) 2_556 . ?
O4 Cu1 Cu2 92.75(11) 2_556 4 ?
O4 Cu1 Cu2 108.56(12) 2_556 . ?
O4 Cu1 Cu3 43.09(12) 2_556 . ?
O4 Cu1 O2 105.38(15) 2_556 5_676 ?
O5 Cu1 Cs1 110.34(10) . 1_565 ?
O5 Cu1 Cs1 116.49(10) . 2_566 ?
O5 Cu1 Cs1 120.13(11) . . ?
O5 Cu1 Cs1 111.19(13) . 6_665 ?
O5 Cu1 Cu2 39.13(10) . . ?
O5 Cu1 Cu2 36.12(9) . 4 ?
O5 Cu1 Cu3 39.40(12) . . ?
O5 Cu1 O2 77.11(13) . 5_676 ?
O5 Cu1 O3 82.33(15) . 5_666 ?
O5 Cu1 O4 81.64(17) . 2_556 ?
Cu1 Cu2 Cu1 162.94(3) . 4_545 ?
O2 Cu2 Cu1 49.84(11) 8_564 4_545 ?
O2 Cu2 Cu1 136.74(11) 8_564 . ?
O2 Cu2 O3 179.63(17) 8_564 5_666 ?
O3 Cu2 Cu1 43.47(10) 5_666 . ?
O3 Cu2 Cu1 130.08(10) 5_666 4_545 ?
O5 Cu2 Cu1 39.07(9) . . ?
O5 Cu2 Cu1 132.77(10) 4_545 . ?
O5 Cu2 Cu1 36.23(9) 4_545 4_545 ?
O5 Cu2 Cu1 144.41(10) . 4_545 ?
O5 Cu2 O2 97.90(14) . 8_564 ?
O5 Cu2 O2 86.05(14) 4_545 8_564 ?
O5 Cu2 O3 82.28(14) . 5_666 ?
O5 Cu2 O3 93.88(14) 4_545 5_666 ?
O5 Cu2 O5 161.54(10) 4_545 . ?
Cu1 Cu3 Cu1 180.0 . 7_565 ?
O4 Cu3 Cu1 134.95(12) 8_564 . ?
O4 Cu3 Cu1 134.95(12) 2_556 7_565 ?
O4 Cu3 Cu1 45.05(12) 8_564 7_565 ?
O4 Cu3 Cu1 45.05(12) 2_556 . ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 39.69(10) 7_565 7_565 ?
O5 Cu3 Cu1 140.31(10) . 7_565 ?
O5 Cu3 Cu1 39.69(10) . . ?
O5 Cu3 Cu1 140.31(10) 7_565 . ?
O5 Cu3 O4 83.86(15) 7_565 8_564 ?
O5 Cu3 O4 83.86(15) . 2_556 ?
O5 Cu3 O4 96.14(15) . 8_564 ?
O5 Cu3 O4 96.14(15) 7_565 2_556 ?
O5 Cu3 O5 180.0 7_565 . ?
Cs1 Cl1 Cs1 180.0 . 7 ?
Cs1 O1 Cs1 122.77(18) . 2_566 ?
Cs1 O1 Cs1 122.0(2) . 1_565 ?
Cs1 O1 Cs1 122.77(18) 2_556 1_565 ?
Cs1 O1 Cs1 7.60(8) 2_566 1_565 ?
Cs1 O1 Cs1 122.2(2) 2_556 2_566 ?
Cs1 O1 Cs1 7.94(8) 2_556 . ?
As1 O1 Cs1 90.2(2) . 2_556 ?
As1 O1 Cs1 91.0(2) . 1_565 ?
As1 O1 Cs1 83.36(19) . 2_566 ?
As1 O1 Cs1 98.1(2) . . ?
As1 O1 Cu1 169.0(4) . . ?
Cu1 O1 Cs1 100.8(2) . 2_556 ?
Cu1 O1 Cs1 82.84(17) . 1_565 ?
Cu1 O1 Cs1 90.40(18) . 2_566 ?
Cu1 O1 Cs1 92.87(19) . . ?
Cs1 O2 Cs1 6.38(10) 5_666 6_665 ?
As1 O2 Cs1 97.06(16) . 5_666 ?
As1 O2 Cs1 94.08(16) . 6_665 ?
As1 O2 Cu1 150.5(2) . 5_676 ?
As1 O2 Cu2 115.40(19) . 8_565 ?
Cu1 O2 Cs1 82.53(11) 5_676 5_666 ?
Cu1 O2 Cs1 82.34(11) 5_676 6_665 ?
Cu2 O2 Cs1 126.94(18) 8_565 6_665 ?
Cu2 O2 Cs1 120.62(17) 8_565 5_666 ?
Cu2 O2 Cu1 89.16(14) 8_565 5_676 ?
Cs1 O3 Cs1 5.89(11) 2_556 . ?
As1 O3 Cs1 90.27(14) . 2_556 ?
As1 O3 Cs1 87.43(13) . . ?
As1 O3 Cu1 138.5(2) . 5_666 ?
As1 O3 Cu2 119.07(19) . 5_666 ?
Cu1 O3 Cs1 89.80(13) 5_666 . ?
Cu1 O3 Cs1 91.10(14) 5_666 2_556 ?
Cu2 O3 Cs1 131.43(17) 5_666 . ?
Cu2 O3 Cs1 125.60(17) 5_666 2_556 ?
Cu2 O3 Cu1 93.07(14) 5_666 5_666 ?
Cs1 O4 Cs1 6.07(6) 2_566 1_565 ?
As1 O4 Cs1 89.53(18) . 2_566 ?
As1 O4 Cs1 87.13(17) . 1_565 ?
As1 O4 Cu1 145.3(2) . 2_556 ?
As1 O4 Cu3 117.4(2) . 2_556 ?
Cu1 O4 Cs1 84.74(14) 2_556 1_565 ?
Cu1 O4 Cs1 85.88(15) 2_556 2_566 ?
Cu3 O4 Cs1 127.89(16) 2_556 2_566 ?
Cu3 O4 Cs1 133.82(15) 2_556 1_565 ?
Cu3 O4 Cu1 91.87(17) 2_556 2_556 ?
Cu1 O5 Cu2 101.80(15) . . ?
Cu2 O5 Cu1 107.65(15) 4 . ?
Cu2 O5 Cu2 113.73(19) 4 . ?
Cu3 O5 Cu1 100.91(17) . . ?
Cu3 O5 Cu2 111.29(16) . 4 ?
Cu3 O5 Cu2 119.40(16) . . ?

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
Cs1 As1 O1 Cs1 -122.5(2) 2_566 . . 2_556 ?
Cs1 As1 O1 Cs1 -111.53(15) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 -0.31(14) 1_565 . . 2_566 ?
Cs1 As1 O1 Cs1 125.69(16) 5_666 . . 2_556 ?
Cs1 As1 O1 Cs1 122.5(2) 2_556 . . 2_566 ?
Cs1 As1 O1 Cs1 -122.78(18) 1_565 . . 2_556 ?
Cs1 As1 O1 Cs1 0.31(14) 2_566 . . 1_565 ?
Cs1 As1 O1 Cs1 -0.21(15) . . . 2_556 ?
Cs1 As1 O1 Cs1 -111.04(16) 6_665 . . 1_565 ?
Cs1 As1 O1 Cs1 126.18(16) 6_665 . . 2_556 ?
Cs1 As1 O1 Cs1 -111.84(13) 5_666 . . 2_566 ?
Cs1 As1 O1 Cs1 -122.26(18) 2_566 . . . ?
Cs1 As1 O1 Cs1 122.26(18) . . . 2_566 ?
Cs1 As1 O1 Cs1 0.21(15) 2_556 . . . ?
Cs1 As1 O1 Cs1 122.78(18) 2_556 . . 1_565 ?
Cs1 As1 O1 Cs1 125.90(17) 5_666 . . . ?
Cs1 As1 O1 Cs1 122.6(2) . . . 1_565 ?
Cs1 As1 O1 Cs1 -122.6(2) 1_565 . . . ?
Cs1 As1 O1 Cs1 126.39(19) 6_665 . . . ?
Cs1 As1 O1 Cs1 -111.35(15) 6_665 . . 2_566 ?
Cs1 As1 O1 Cu1 -56(2) 5_666 . . . ?
Cs1 As1 O1 Cu1 178(2) 2_556 . . . ?
Cs1 As1 O1 Cu1 -56(2) 6_665 . . . ?
Cs1 As1 O1 Cu1 55(2) 1_565 . . . ?
Cs1 As1 O1 Cu1 178(2) . . . . ?
Cs1 As1 O1 Cu1 56(2) 2_566 . . . ?
Cs1 As1 O2 Cs1 -1.5(7) . . . 6_665 ?
Cs1 As1 O2 Cs1 5.67(7) 5_666 . . 6_665 ?
Cs1 As1 O2 Cs1 -108.92(11) 2_566 . . 6_665 ?
Cs1 As1 O2 Cs1 -114.59(12) 2_566 . . 5_666 ?
Cs1 As1 O2 Cs1 -5.67(7) 6_665 . . 5_666 ?
Cs1 As1 O2 Cs1 -103.11(9) 1_565 . . 6_665 ?
Cs1 As1 O2 Cs1 26.5(8) 2_556 . . 6_665 ?
Cs1 As1 O2 Cs1 -108.78(11) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 -7.2(7) . . . 5_666 ?
Cs1 As1 O2 Cs1 20.9(8) 2_556 . . 5_666 ?
Cs1 As1 O2 Cu1 87.3(4) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 -27.3(4) 2_566 . . 5_676 ?
Cs1 As1 O2 Cu1 108.2(8) 2_556 . . 5_676 ?
Cs1 As1 O2 Cu1 -21.5(4) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu1 80.1(9) . . . 5_676 ?
Cs1 As1 O2 Cu1 81.6(4) 6_665 . . 5_676 ?
Cs1 As1 O2 Cu2 -136.0(5) . . . 8_565 ?
Cs1 As1 O2 Cu2 -128.8(3) 5_666 . . 8_565 ?
Cs1 As1 O2 Cu2 -108.0(7) 2_556 . . 8_565 ?
Cs1 As1 O2 Cu2 -134.5(3) 6_665 . . 8_565 ?
Cs1 As1 O2 Cu2 116.6(2) 2_566 . . 8_565 ?
Cs1 As1 O2 Cu2 122.4(2) 1_565 . . 8_565 ?
Cs1 As1 O3 Cs1 -106.56(9) 6_665 . . . ?
Cs1 As1 O3 Cs1 -112.26(9) 5_666 . . . ?
Cs1 As1 O3 Cs1 5.17(14) 2_556 . . . ?
Cs1 As1 O3 Cs1 -5.17(14) . . . 2_556 ?
Cs1 As1 O3 Cs1 12.6(7) 1_565 . . . ?
Cs1 As1 O3 Cs1 -111.73(10) 6_665 . . 2_556 ?
Cs1 As1 O3 Cs1 7.4(8) 1_565 . . 2_556 ?
Cs1 As1 O3 Cs1 -117.43(10) 5_666 . . 2_556 ?
Cs1 As1 O3 Cu1 92.0(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu1 86.8(3) . . . 5_666 ?
Cs1 As1 O3 Cu1 -19.8(3) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu1 -25.5(3) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 99.4(8) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 110.6(2) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -137.1(3) . . . 5_666 ?
Cs1 As1 O3 Cu2 116.3(2) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -124.5(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 -132.0(3) 2_556 . . 5_666 ?
Cs1 As1 O4 Cs1 -110.21(8) . . . 2_566 ?
Cs1 As1 O4 Cs1 38.2(6) 5_666 . . 2_566 ?
Cs1 As1 O4 Cs1 19.4(6) 6_665 . . 1_565 ?
Cs1 As1 O4 Cs1 13.9(6) 6_665 . . 2_566 ?
Cs1 As1 O4 Cs1 -5.58(7) 1_565 . . 2_566 ?
Cs1 As1 O4 Cs1 -110.43(7) 2_556 . . 1_565 ?
Cs1 As1 O4 Cs1 -116.01(11) 2_556 . . 2_566 ?
Cs1 As1 O4 Cs1 5.58(7) 2_566 . . 1_565 ?
Cs1 As1 O4 Cs1 -104.63(8) . . . 1_565 ?
Cs1 As1 O4 Cs1 43.8(6) 5_666 . . 1_565 ?
Cs1 As1 O4 Cu1 95.9(6) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu1 82.1(4) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu1 -28.1(4) . . . 2_556 ?
Cs1 As1 O4 Cu1 120.3(5) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 76.5(4) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu1 -33.9(4) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 110.5(2) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 -119.6(5) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 116.3(2) . . . 2_556 ?
Cs1 As1 O4 Cu3 -133.4(2) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu3 -139.0(2) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 -95.3(6) 5_666 . . 2_556 ?
Cs1 Cu1 O1 Cs1 111.36(16) 6_665 . . 2_566 ?
Cs1 Cu1 O1 Cs1 0.89(14) 2_566 . . 1_565 ?
Cs1 Cu1 O1 Cs1 121.9(2) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 -121.9(2) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 -0.89(14) 1_565 . . 2_566 ?
Cs1 Cu1 O1 Cs1 122.10(19) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -125.80(16) 6_665 . . . ?
Cs1 Cu1 O1 Cs1 112.26(12) 6_665 . . 1_565 ?
Cs1 Cu1 O1 Cs1 122.84(19) 2_566 . . . ?
Cs1 Cu1 O1 Cs1 0.16(15) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 -122.84(19) . . . 2_566 ?
Cs1 Cu1 O1 Cs1 123.0(3) 2_566 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -125.64(18) 6_665 . . 2_556 ?
Cs1 Cu1 O1 As1 -56(2) 1_565 . . . ?
Cs1 Cu1 O1 As1 56(2) 6_665 . . . ?
Cs1 Cu1 O1 As1 -178(2) . . . . ?
Cs1 Cu1 O1 As1 -55(2) 2_566 . . . ?
Cs1 Cu1 O5 Cu2 170.27(12) 1_565 . . . ?
Cs1 Cu1 O5 Cu2 -61.84(18) 6_665 . . 4 ?
Cs1 Cu1 O5 Cu2 49.6(2) 2_566 . . 4 ?
Cs1 Cu1 O5 Cu2 58.02(15) 6_665 . . . ?
Cs1 Cu1 O5 Cu2 -68.5(2) . . . . ?
Cs1 Cu1 O5 Cu2 169.45(10) 2_566 . . . ?
Cs1 Cu1 O5 Cu2 171.60(12) . . . 4 ?
Cs1 Cu1 O5 Cu2 50.4(2) 1_565 . . 4 ?
Cs1 Cu1 O5 Cu3 -67.12(15) 2_566 . . . ?
Cs1 Cu1 O5 Cu3 -178.55(8) 6_665 . . . ?
Cs1 Cu1 O5 Cu3 54.90(17) . . . . ?
Cs1 Cu1 O5 Cu3 -66.30(14) 1_565 . . . ?
Cu1 Cu2 O5 Cu1 152.26(8) 4_545 . . . ?
Cu1 Cu2 O5 Cu2 -92.3(2) 4_545 . . 4 ?
Cu1 Cu2 O5 Cu2 115.5(2) . . . 4 ?
Cu1 Cu2 O5 Cu3 -109.9(2) . . . . ?
Cu1 Cu2 O5 Cu3 42.4(3) 4_545 . . . ?
Cu1 Cu3 O5 Cu1 180.000(0) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 -69.7(2) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 110.3(2) . . . . ?
Cu1 Cu3 O5 Cu2 66.0(2) 7_565 . . 4 ?
Cu1 Cu3 O5 Cu2 -114.0(2) . . . 4 ?
Cu2 Cu1 O1 Cs1 48.9(3) 4 . . 1_565 ?
Cu2 Cu1 O1 Cs1 169.65(17) . . . 2_566 ?
Cu2 Cu1 O1 Cs1 171.02(16) 4 . . 2_556 ?
Cu2 Cu1 O1 Cs1 -67.4(4) . . . 2_556 ?
Cu2 Cu1 O1 Cs1 48.0(4) 4 . . 2_566 ?
Cu2 Cu1 O1 Cs1 -67.5(3) . . . . ?
Cu2 Cu1 O1 Cs1 170.86(18) 4 . . . ?
Cu2 Cu1 O1 Cs1 170.5(2) . . . 1_565 ?
Cu2 Cu1 O1 As1 114.5(19) . . . . ?
Cu2 Cu1 O1 As1 -7(2) 4 . . . ?
Cu2 Cu1 O5 Cu2 -119.9(3) . . . 4 ?
Cu2 Cu1 O5 Cu2 119.9(3) 4 . . . ?
Cu2 Cu1 O5 Cu3 -116.7(2) 4 . . . ?
Cu2 Cu1 O5 Cu3 123.4(2) . . . . ?
Cu3 Cu1 O1 Cs1 56.2(3) . . . 2_556 ?
Cu3 Cu1 O1 Cs1 -66.8(3) . . . 2_566 ?
Cu3 Cu1 O1 Cs1 56.1(3) . . . . ?
Cu3 Cu1 O1 Cs1 -65.9(2) . . . 1_565 ?
Cu3 Cu1 O1 As1 -122(2) . . . . ?
Cu3 Cu1 O5 Cu2 116.7(2) . . . 4 ?
Cu3 Cu1 O5 Cu2 -123.4(2) . . . . ?
O1 As1 O2 Cs1 -44.9(3) . . . 6_665 ?
O1 As1 O2 Cs1 -50.5(3) . . . 5_666 ?
O1 As1 O2 Cu1 36.8(6) . . . 5_676 ?
O1 As1 O2 Cu2 -179.4(3) . . . 8_565 ?
O1 As1 O3 Cs1 -47.6(3) . . . 2_556 ?
O1 As1 O3 Cs1 -42.5(3) . . . . ?
O1 As1 O3 Cu1 44.3(4) . . . 5_666 ?
O1 As1 O3 Cu2 -179.6(3) . . . 5_666 ?
O1 As1 O4 Cs1 -51.3(2) . . . 1_565 ?
O1 As1 O4 Cs1 -56.9(2) . . . 2_566 ?
O1 As1 O4 Cu1 25.2(5) . . . 2_556 ?
O1 As1 O4 Cu3 169.7(3) . . . 2_556 ?
O2 As1 O1 Cs1 169.35(18) . . . . ?
O2 As1 O1 Cs1 -68.1(2) . . . 1_565 ?
O2 As1 O1 Cs1 169.14(18) . . . 2_556 ?
O2 As1 O1 Cs1 -68.4(2) . . . 2_566 ?
O2 As1 O1 Cu1 -13(2) . . . . ?
O2 As1 O3 Cs1 -171.15(16) . . . 2_556 ?
O2 As1 O3 Cs1 -165.98(16) . . . . ?
O2 As1 O3 Cu1 -79.2(4) . . . 5_666 ?
O2 As1 O3 Cu2 56.9(3) . . . 5_666 ?
O2 As1 O4 Cs1 71.87(16) . . . 1_565 ?
O2 As1 O4 Cs1 66.29(16) . . . 2_566 ?
O2 As1 O4 Cu1 148.4(4) . . . 2_556 ?
O2 As1 O4 Cu3 -67.2(3) . . . 2_556 ?
O2 Cu1 O1 Cs1 50.59(19) 5_676 . . 2_566 ?
O2 Cu1 O1 Cs1 173.43(14) 5_676 . . . ?
O2 Cu1 O1 Cs1 173.59(16) 5_676 . . 2_556 ?
O2 Cu1 O1 Cs1 51.49(17) 5_676 . . 1_565 ?
O2 Cu1 O1 As1 -5(2) 5_676 . . . ?
O2 Cu1 O5 Cu2 -1.49(17) 5_676 . . 4 ?
O2 Cu1 O5 Cu2 118.37(18) 5_676 . . . ?
O2 Cu1 O5 Cu3 -118.20(16) 5_676 . . . ?
O2 Cu2 O5 Cu1 174.60(17) 8_564 . . . ?
O2 Cu2 O5 Cu2 -69.9(2) 8_564 . . 4 ?
O2 Cu2 O5 Cu3 64.7(2) 8_564 . . . ?
O3 As1 O1 Cs1 169.90(17) . . . 1_565 ?
O3 As1 O1 Cs1 169.60(17) . . . 2_566 ?
O3 As1 O1 Cs1 47.1(2) . . . 2_556 ?
O3 As1 O1 Cs1 47.3(2) . . . . ?
O3 As1 O1 Cu1 -135(2) . . . . ?
O3 As1 O2 Cs1 70.94(18) . . . 5_666 ?
O3 As1 O2 Cs1 76.61(17) . . . 6_665 ?
O3 As1 O2 Cu1 158.3(4) . . . 5_676 ?
O3 As1 O2 Cu2 -57.9(3) . . . 8_565 ?
O3 As1 O4 Cs1 -169.26(13) . . . 1_565 ?
O3 As1 O4 Cs1 -174.84(14) . . . 2_566 ?
O3 As1 O4 Cu1 -92.8(4) . . . 2_556 ?
O3 As1 O4 Cu3 51.7(3) . . . 2_556 ?
O3 Cu1 O1 Cs1 164.39(15) 5_666 . . 1_565 ?
O3 Cu1 O1 Cs1 -73.5(2) 5_666 . . 2_556 ?
O3 Cu1 O1 Cs1 163.49(16) 5_666 . . 2_566 ?
O3 Cu1 O1 Cs1 -73.67(18) 5_666 . . . ?
O3 Cu1 O1 As1 108(2) 5_666 . . . ?
O3 Cu1 O5 Cu2 5.72(17) 5_666 . . . ?
O3 Cu1 O5 Cu2 -114.1(2) 5_666 . . 4 ?
O3 Cu1 O5 Cu3 129.16(17) 5_666 . . . ?
O3 Cu2 O5 Cu1 -5.72(17) 5_666 . . . ?
O3 Cu2 O5 Cu2 109.75(19) 5_666 . . 4 ?
O3 Cu2 O5 Cu3 -115.6(2) 5_666 . . . ?
O4 As1 O1 Cs1 -69.5(2) . . . . ?
O4 As1 O1 Cs1 -69.7(2) . . . 2_556 ?
O4 As1 O1 Cs1 53.0(2) . . . 1_565 ?
O4 As1 O1 Cs1 52.7(2) . . . 2_566 ?
O4 As1 O1 Cu1 108(2) . . . . ?
O4 As1 O2 Cs1 -166.22(16) . . . 6_665 ?
O4 As1 O2 Cs1 -171.89(16) . . . 5_666 ?
O4 As1 O2 Cu1 -84.6(5) . . . 5_676 ?
O4 As1 O2 Cu2 59.3(3) . . . 8_565 ?
O4 As1 O3 Cs1 70.58(17) . . . 2_556 ?
O4 As1 O3 Cs1 75.75(17) . . . . ?
O4 As1 O3 Cu1 162.5(3) . . . 5_666 ?
O4 As1 O3 Cu2 -61.4(3) . . . 5_666 ?
O4 Cu1 O1 Cs1 -57.11(17) 2_556 . . 2_566 ?
O4 Cu1 O1 Cs1 65.88(19) 2_556 . . 2_556 ?
O4 Cu1 O1 Cs1 -56.21(15) 2_556 . . 1_565 ?
O4 Cu1 O1 Cs1 65.73(17) 2_556 . . . ?
O4 Cu1 O1 As1 -112(2) 2_556 . . . ?
O4 Cu1 O5 Cu2 -133.66(18) 2_556 . . . ?
O4 Cu1 O5 Cu2 106.48(19) 2_556 . . 4 ?
O4 Cu1 O5 Cu3 -10.23(14) 2_556 . . . ?
O4 Cu3 O5 Cu1 -169.45(15) 8_564 . . . ?
O4 Cu3 O5 Cu1 10.55(15) 2_556 . . . ?
O4 Cu3 O5 Cu2 120.89(19) 2_556 . . . ?
O4 Cu3 O5 Cu2 -59.11(19) 8_564 . . . ?
O4 Cu3 O5 Cu2 76.56(18) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 -103.44(18) 2_556 . . 4 ?
O5 Cu2 O5 Cu1 73.32(15) 4_545 . . . ?
O5 Cu2 O5 Cu2 -171.2(2) 4_545 . . 4 ?
O5 Cu2 O5 Cu3 -36.5(2) 4_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.085
_oxdiff_exptl_absorpt_empirical_full_min 0.422
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.679(3) 11275 10480 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.198(2) 0 9625 nmt -0.4965 1.5222 -0.0055 -0.4946 -0.4965 -0.0010 0.0046
-0.0034 0.9996
3 0.123(2) 0 8663 nmt -0.4909 -1.5322 -0.0074 0.4951 -0.4908 0.0022 0.0013
0.0017 0.9995

_twin_special_details            
;
Component 2 rotated by -119.6707° 
around [-0.00 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
Component 3 rotated by 119.3763° 
around [-0.01 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_16_260_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480023'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cs Cu5 O10, Cl'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0052(2)
_cell_length_b                   6.23560(10)
_cell_length_c                   16.7180(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.564(2)
_cell_angle_gamma                90
_cell_volume                     1147.20(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13205
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      37.5510
_cell_measurement_theta_min      2.4160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.244
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0307
-9 6 12 0.0448
-14 -2 10 0.0397
6 -8 6 0.0373
1 -8 -7 0.0470
4 -8 -9 0.0476
12 -3 -12 0.0488
-15 2 -6 0.0457
-11 2 -15 0.0439
15 -1 -1 0.0349
0 1 -23 0.0502
5 5 19 0.0403
-7 8 -6 0.0481
10 -7 1 0.0407
4 7 -14 0.0450
10 -2 16 0.0392
-6 -8 -1 0.0392
-2 -4 -20 0.0481
-10 -4 -13 0.0397
-12 5 3 0.0472

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 0.9886 0.0083 0.0062 -0.1200 0.0486
-9.2573 5.5649 11.7723 0.0082 -0.6004 -0.7996
-13.6747 -1.8552 10.1858 -0.0000 0.2786 -0.9604
6.1308 -7.6967 6.4581 0.6134 0.7446 0.2633
0.6685 -8.4313 -6.5911 -0.0102 0.9723 0.2337
4.0995 -7.7913 -9.0220 -0.0100 0.8822 0.4709
12.4758 -2.5981 -12.3606 -0.0051 0.2422 0.9702
-14.6845 1.7810 -5.7249 -0.7006 -0.0049 -0.7135
-11.0455 2.0691 -15.4261 -0.9501 -0.0085 -0.3119
15.3130 -1.4292 -0.5563 0.4823 0.0023 0.8760
0.2592 1.4984 -23.2201 -0.8750 -0.0099 0.4841
4.8321 4.5256 18.7440 0.7176 -0.6800 -0.1504
-6.9137 7.5815 -5.5539 -0.6015 -0.7299 -0.3249
10.4191 -6.5091 0.6286 0.5024 0.6081 0.6147
3.8037 6.7229 -14.0975 -0.5644 -0.6882 0.4559
10.3548 -2.0728 16.4898 0.9678 0.0088 0.2514
-5.8669 -8.1288 -0.8729 -0.0088 0.9679 -0.2513
-2.1753 -4.4330 -20.0425 -0.6861 0.6509 0.3248
-10.4391 -4.1533 -13.2535 -0.6979 0.6598 -0.2787
-12.1285 5.4059 2.6867 -0.4063 -0.4907 -0.7708

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.694
_diffrn_reflns_theta_min         2.437
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304982000
_diffrn_orient_matrix_UB_12      -0.0248419000
_diffrn_orient_matrix_UB_13      0.0364192000
_diffrn_orient_matrix_UB_21      -0.0104385000
_diffrn_orient_matrix_UB_22      -0.1107969000
_diffrn_orient_matrix_UB_23      -0.0068384000
_diffrn_orient_matrix_UB_31      0.0557913000
_diffrn_orient_matrix_UB_32      -0.0071260000
_diffrn_orient_matrix_UB_33      -0.0206840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4417
_reflns_number_total             5109
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.534
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         5109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²+3.0311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.680(3)
 0.204(2) 0.116(2)
2. Others
 Fixed Sof: Cs1(0.5)
;
_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
Cs1 Cs 0.2488(5) 0.21820(13) 0.48670(15) 0.0436(6) Uani 0.5 1 d . . P . .
As1 As 0.41204(4) 0.72275(7) 0.59621(2) 0.00923(10) Uani 1 1 d . . . . .
Cu1 Cu 0.41146(6) 0.73553(10) 0.38818(3) 0.01430(12) Uani 1 1 d . . . . .
Cu2 Cu 0.52392(6) 0.54892(9) 0.24557(3) 0.01585(13) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.01756(18) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0395(5) Uani 1 2 d S . P . .
O1 O 0.4033(5) 0.7026(9) 0.4982(2) 0.0323(10) Uani 1 1 d . . . . .
O2 O 0.5069(3) 0.9177(6) 0.6266(2) 0.0183(6) Uani 1 1 d . . . . .
O3 O 0.4582(3) 0.4842(6) 0.63464(19) 0.0170(6) Uani 1 1 d . . . . .
O4 O 0.2714(3) 0.7716(6) 0.6327(2) 0.0167(6) Uani 1 1 d . . . . .
O5 O 0.4165(3) 0.7708(5) 0.27589(17) 0.0090(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
Cs1 Cs1 0.445(5) 2_556 ?
Cs1 As1 3.814(3) 2_546 ?
Cs1 O1 3.641(6) 1_545 ?
Cs1 O1 3.464(6) 2_556 ?
Cs1 O1 3.634(6) 2_546 ?
Cs1 O1 3.471(6) . ?
Cs1 O2 3.411(6) 5_666 ?
Cs1 O2 3.660(6) 6_565 ?
Cs1 O3 3.751(5) . ?
Cs1 O3 3.459(5) 2_556 ?
Cs1 O4 3.432(4) 2_546 ?
Cs1 O4 3.710(4) 1_545 ?
As1 Cs1 4.007(2) 1_565 ?
As1 Cs1 4.166(5) 6_665 ?
As1 Cs1 3.860(2) 2_556 ?
As1 Cs1 4.012(5) 5_666 ?
As1 Cs1 3.814(3) 2_566 ?
As1 O1 1.646(4) . ?
As1 O2 1.678(4) . ?
As1 O3 1.696(4) . ?
As1 O4 1.697(4) . ?
Cu1 Cs1 3.878(3) 1_565 ?
Cu1 Cs1 4.076(3) 2_566 ?
Cu1 Cs1 4.057(4) 6_665 ?
Cu1 Cu2 2.9374(8) . ?
Cu1 Cu2 3.0587(8) 4 ?
Cu1 Cu3 2.9020(6) . ?
Cu1 O1 1.853(4) . ?
Cu1 O2 2.356(4) 5_676 ?
Cu1 O3 2.023(3) 5_666 ?
Cu1 O4 2.051(4) 2_556 ?
Cu1 O5 1.891(3) . ?
Cu2 Cu1 3.0587(8) 4_545 ?
Cu2 O2 2.007(4) 8_564 ?
Cu2 O3 2.021(3) 5_666 ?
Cu2 O5 1.892(3) . ?
Cu2 O5 1.890(3) 4_545 ?
Cu3 Cu1 2.9020(6) 7_565 ?
Cu3 O4 1.982(4) 2_556 ?
Cu3 O4 1.982(4) 8_564 ?
Cu3 O5 1.883(3) 7_565 ?
Cu3 O5 1.883(3) . ?
Cl1 Cs1 3.962(2) 7 ?
O1 Cs1 3.641(6) 1_565 ?
O1 Cs1 3.634(6) 2_566 ?
O1 Cs1 3.464(6) 2_556 ?
O2 Cs1 3.411(6) 5_666 ?
O2 Cs1 3.660(6) 6_665 ?
O2 Cu1 2.356(4) 5_676 ?
O2 Cu2 2.007(4) 8_565 ?
O3 Cs1 3.459(5) 2_556 ?
O3 Cu1 2.023(3) 5_666 ?
O3 Cu2 2.021(3) 5_666 ?
O4 Cs1 3.432(4) 2_566 ?
O4 Cs1 3.710(4) 1_565 ?
O4 Cu1 2.051(4) 2_556 ?
O4 Cu3 1.982(4) 2_556 ?
O5 Cu2 1.890(3) 4 ?

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
Cs1 Cs1 As1 112.7(6) 2_556 2_546 ?
Cs1 Cs1 O1 87.4(6) 2_556 2_546 ?
Cs1 Cs1 O1 87.2(6) 2_556 2_556 ?
Cs1 Cs1 O1 85.4(6) 2_556 . ?
Cs1 Cs1 O1 85.6(6) 2_556 1_545 ?
Cs1 Cs1 O2 120.9(13) 2_556 5_666 ?
Cs1 Cs1 O2 53.1(12) 2_556 6_565 ?
Cs1 Cs1 O3 46.4(10) 2_556 . ?
Cs1 Cs1 O3 128.2(11) 2_556 2_556 ?
Cs1 Cs1 O4 48.68(8) 2_556 1_545 ?
Cs1 Cs1 O4 125.72(9) 2_556 2_546 ?
O1 Cs1 As1 120.68(16) 2_556 2_546 ?
O1 Cs1 As1 161.86(10) . 2_546 ?
O1 Cs1 As1 61.23(9) 1_545 2_546 ?
O1 Cs1 As1 25.38(6) 2_546 2_546 ?
O1 Cs1 O1 122.9(2) 2_556 2_546 ?
O1 Cs1 O1 58.24(18) 2_556 . ?
O1 Cs1 O1 172.70(9) 2_556 1_545 ?
O1 Cs1 O1 172.61(8) . 2_546 ?
O1 Cs1 O1 55.27(19) 2_546 1_545 ?
O1 Cs1 O1 122.5(2) . 1_545 ?
O1 Cs1 O2 78.48(13) 2_556 6_565 ?
O1 Cs1 O2 95.98(10) 1_545 6_565 ?
O1 Cs1 O2 54.02(11) 2_546 6_565 ?
O1 Cs1 O2 121.68(11) . 6_565 ?
O1 Cs1 O3 128.73(10) 2_546 . ?
O1 Cs1 O3 81.97(10) 2_556 . ?
O1 Cs1 O3 94.14(13) 1_545 . ?
O1 Cs1 O3 44.04(9) . . ?
O1 Cs1 O4 129.48(14) 2_556 1_545 ?
O1 Cs1 O4 125.97(13) . 1_545 ?
O1 Cs1 O4 43.48(9) 1_545 1_545 ?
O1 Cs1 O4 47.01(9) 2_546 1_545 ?
O2 Cs1 As1 87.85(7) 5_666 2_546 ?
O2 Cs1 As1 72.96(9) 6_565 2_546 ?
O2 Cs1 O1 100.66(11) 5_666 2_546 ?
O2 Cs1 O1 129.88(13) 5_666 2_556 ?
O2 Cs1 O1 55.92(11) 5_666 1_545 ?
O2 Cs1 O1 81.86(14) 5_666 . ?
O2 Cs1 O2 151.59(12) 5_666 6_565 ?
O2 Cs1 O3 97.30(10) 6_565 . ?
O2 Cs1 O3 108.16(11) 5_666 2_556 ?
O2 Cs1 O3 89.62(14) 5_666 . ?
O2 Cs1 O4 97.52(11) 5_666 1_545 ?
O2 Cs1 O4 61.46(10) 5_666 2_546 ?
O2 Cs1 O4 56.65(9) 6_565 1_545 ?
O3 Cs1 As1 151.37(8) . 2_546 ?
O3 Cs1 As1 82.81(10) 2_556 2_546 ?
O3 Cs1 O1 46.28(10) 2_556 2_556 ?
O3 Cs1 O1 139.36(11) 2_556 1_545 ?
O3 Cs1 O1 99.45(15) 2_556 2_546 ?
O3 Cs1 O1 86.24(10) 2_556 . ?
O3 Cs1 O2 90.40(14) 2_556 6_565 ?
O3 Cs1 O3 124.85(11) 2_556 . ?
O3 Cs1 O4 141.76(16) 2_556 1_545 ?
O4 Cs1 As1 70.06(7) 1_545 2_546 ?
O4 Cs1 As1 26.42(6) 2_546 2_546 ?
O4 Cs1 O1 140.09(16) 2_546 . ?
O4 Cs1 O1 48.83(9) 2_546 1_545 ?
O4 Cs1 O1 45.22(9) 2_546 2_546 ?
O4 Cs1 O1 136.19(15) 2_546 2_556 ?
O4 Cs1 O2 98.09(12) 2_546 6_565 ?
O4 Cs1 O3 141.09(15) 2_546 . ?
O4 Cs1 O3 82.03(10) 1_545 . ?
O4 Cs1 O3 90.55(11) 2_546 2_556 ?
O4 Cs1 O4 77.13(12) 2_546 1_545 ?
Cs1 As1 Cs1 100.72(8) 1_565 5_666 ?
Cs1 As1 Cs1 100.38(9) 2_566 6_665 ?
Cs1 As1 Cs1 103.30(6) 2_566 5_666 ?
Cs1 As1 Cs1 105.227(10) 2_566 . ?
Cs1 As1 Cs1 97.35(6) 1_565 6_665 ?
Cs1 As1 Cs1 101.38(8) 1_565 . ?
Cs1 As1 Cs1 5.83(7) 2_556 . ?
Cs1 As1 Cs1 5.88(7) 2_566 1_565 ?
Cs1 As1 Cs1 108.98(7) 5_666 . ?
Cs1 As1 Cs1 105.209(10) 2_556 1_565 ?
Cs1 As1 Cs1 108.72(7) 2_556 6_665 ?
Cs1 As1 Cs1 112.06(7) 2_556 5_666 ?
Cs1 As1 Cs1 5.86(7) 5_666 6_665 ?
Cs1 As1 Cs1 105.22(7) . 6_665 ?
Cs1 As1 Cs1 108.67(10) 2_566 2_556 ?
O1 As1 Cs1 63.8(2) . 2_556 ?
O1 As1 Cs1 67.2(2) . 6_665 ?
O1 As1 Cs1 57.9(2) . . ?
O1 As1 Cs1 71.18(18) . 2_566 ?
O1 As1 Cs1 73.1(2) . 5_666 ?
O1 As1 Cs1 65.30(18) . 1_565 ?
O1 As1 O2 112.8(2) . . ?
O1 As1 O3 109.0(2) . . ?
O1 As1 O4 109.1(2) . . ?
O2 As1 Cs1 57.30(13) . 5_666 ?
O2 As1 Cs1 61.01(13) . 6_665 ?
O2 As1 Cs1 81.64(14) . 1_565 ?
O2 As1 Cs1 78.95(14) . 2_566 ?
O2 As1 Cs1 166.23(15) . . ?
O2 As1 Cs1 168.75(15) . 2_556 ?
O2 As1 O3 109.73(19) . . ?
O2 As1 O4 109.16(19) . . ?
O3 As1 Cs1 168.63(14) . 1_565 ?
O3 As1 Cs1 63.63(13) . 2_556 ?
O3 As1 Cs1 86.28(13) . 5_666 ?
O3 As1 Cs1 169.76(15) . 2_566 ?
O3 As1 Cs1 67.66(13) . . ?
O3 As1 Cs1 88.83(13) . 6_665 ?
O3 As1 O4 106.98(18) . . ?
O4 As1 Cs1 164.35(13) . 5_666 ?
O4 As1 Cs1 163.88(13) . 6_665 ?
O4 As1 Cs1 81.89(15) . 2_556 ?
O4 As1 Cs1 84.25(15) . . ?
O4 As1 Cs1 67.63(14) . 1_565 ?
O4 As1 Cs1 64.13(15) . 2_566 ?
Cs1 Cu1 Cs1 100.622(13) . 2_566 ?
Cs1 Cu1 Cs1 107.35(6) . 6_665 ?
Cs1 Cu1 Cs1 101.35(5) 1_565 6_665 ?
Cs1 Cu1 Cs1 5.74(7) 1_565 2_566 ?
Cs1 Cu1 Cs1 97.93(9) 6_665 2_566 ?
Cs1 Cu1 Cs1 103.76(10) 1_565 . ?
Cu2 Cu1 Cs1 101.90(4) . . ?
Cu2 Cu1 Cs1 91.89(4) 4 6_665 ?
Cu2 Cu1 Cs1 85.77(4) 4 1_565 ?
Cu2 Cu1 Cs1 156.01(4) 4 . ?
Cu2 Cu1 Cs1 148.46(4) . 1_565 ?
Cu2 Cu1 Cs1 153.75(4) . 2_566 ?
Cu2 Cu1 Cs1 90.47(4) 4 2_566 ?
Cu2 Cu1 Cs1 88.08(5) . 6_665 ?
Cu2 Cu1 Cu2 63.697(12) . 4 ?
Cu3 Cu1 Cs1 150.66(5) . 6_665 ?
Cu3 Cu1 Cs1 96.95(5) . 2_566 ?
Cu3 Cu1 Cs1 94.52(5) . . ?
Cu3 Cu1 Cs1 91.85(5) . 1_565 ?
Cu3 Cu1 Cu2 68.023(16) . . ?
Cu3 Cu1 Cu2 62.816(15) . 4 ?
O1 Cu1 Cs1 70.02(19) . 6_665 ?
O1 Cu1 Cs1 63.07(16) . 2_566 ?
O1 Cu1 Cs1 58.80(18) . . ?
O1 Cu1 Cs1 68.74(16) . 1_565 ?
O1 Cu1 Cu2 141.86(17) . . ?
O1 Cu1 Cu2 144.10(17) . 4 ?
O1 Cu1 Cu3 139.28(18) . . ?
O1 Cu1 O2 103.18(19) . 5_676 ?
O1 Cu1 O3 98.84(19) . 5_666 ?
O1 Cu1 O4 97.1(2) . 2_556 ?
O1 Cu1 O5 178.8(2) . . ?
O2 Cu1 Cs1 62.83(11) 5_676 2_566 ?
O2 Cu1 Cs1 160.91(9) 5_676 . ?
O2 Cu1 Cs1 60.67(11) 5_676 1_565 ?
O2 Cu1 Cs1 68.21(10) 5_676 6_665 ?
O2 Cu1 Cu2 40.99(9) 5_676 4 ?
O2 Cu1 Cu2 96.57(9) 5_676 . ?
O2 Cu1 Cu3 96.85(9) 5_676 . ?
O3 Cu1 Cs1 81.62(12) 5_666 . ?
O3 Cu1 Cs1 159.59(12) 5_666 1_565 ?
O3 Cu1 Cs1 58.46(11) 5_666 6_665 ?
O3 Cu1 Cs1 155.25(11) 5_666 2_566 ?
O3 Cu1 Cu2 43.39(9) 5_666 . ?
O3 Cu1 Cu2 97.15(10) 5_666 4 ?
O3 Cu1 Cu3 107.50(10) 5_666 . ?
O3 Cu1 O2 109.28(16) 5_666 5_676 ?
O3 Cu1 O4 137.60(15) 5_666 2_556 ?
O4 Cu1 Cs1 162.47(12) 2_556 6_665 ?
O4 Cu1 Cs1 62.03(12) 2_556 1_565 ?
O4 Cu1 Cs1 65.03(12) 2_556 2_566 ?
O4 Cu1 Cs1 73.72(12) 2_556 . ?
O4 Cu1 Cu2 92.30(10) 2_556 4 ?
O4 Cu1 Cu2 109.00(11) 2_556 . ?
O4 Cu1 Cu3 43.03(10) 2_556 . ?
O4 Cu1 O2 104.83(14) 2_556 5_676 ?
O5 Cu1 Cs1 110.46(10) . 1_565 ?
O5 Cu1 Cs1 116.14(10) . 2_566 ?
O5 Cu1 Cs1 120.91(10) . . ?
O5 Cu1 Cs1 111.05(12) . 6_665 ?
O5 Cu1 Cu2 39.08(9) . . ?
O5 Cu1 Cu2 36.00(9) . 4 ?
O5 Cu1 Cu3 39.64(10) . . ?
O5 Cu1 O2 76.97(13) . 5_676 ?
O5 Cu1 O3 82.17(14) . 5_666 ?
O5 Cu1 O4 81.74(15) . 2_556 ?
Cu1 Cu2 Cu1 161.68(3) . 4_545 ?
O2 Cu2 Cu1 50.35(10) 8_564 4_545 ?
O2 Cu2 Cu1 136.67(10) 8_564 . ?
O2 Cu2 O3 179.75(16) 8_564 5_666 ?
O3 Cu2 Cu1 43.44(10) 5_666 . ?
O3 Cu2 Cu1 129.64(10) 5_666 4_545 ?
O5 Cu2 Cu1 39.06(9) . . ?
O5 Cu2 Cu1 131.86(9) 4_545 . ?
O5 Cu2 Cu1 36.03(9) 4_545 4_545 ?
O5 Cu2 Cu1 144.42(9) . 4_545 ?
O5 Cu2 O2 97.88(13) . 8_564 ?
O5 Cu2 O2 86.35(13) 4_545 8_564 ?
O5 Cu2 O3 82.20(13) . 5_666 ?
O5 Cu2 O3 93.65(13) 4_545 5_666 ?
O5 Cu2 O5 160.17(10) 4_545 . ?
Cu1 Cu3 Cu1 180.0 . 7_565 ?
O4 Cu3 Cu1 135.06(11) 8_564 . ?
O4 Cu3 Cu1 135.06(11) 2_556 7_565 ?
O4 Cu3 Cu1 44.94(11) 8_564 7_565 ?
O4 Cu3 Cu1 44.94(11) 2_556 . ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 140.14(9) . 7_565 ?
O5 Cu3 Cu1 39.86(9) 7_565 7_565 ?
O5 Cu3 Cu1 140.14(9) 7_565 . ?
O5 Cu3 Cu1 39.86(9) . . ?
O5 Cu3 O4 96.17(14) . 8_564 ?
O5 Cu3 O4 96.17(14) 7_565 2_556 ?
O5 Cu3 O4 83.83(13) 7_565 8_564 ?
O5 Cu3 O4 83.83(14) . 2_556 ?
O5 Cu3 O5 180.0 . 7_565 ?
Cs1 Cl1 Cs1 180.0 . 7 ?
Cs1 O1 Cs1 123.24(16) . 2_566 ?
Cs1 O1 Cs1 122.5(2) . 1_565 ?
Cs1 O1 Cs1 123.25(16) 2_556 1_565 ?
Cs1 O1 Cs1 7.02(8) 2_566 1_565 ?
Cs1 O1 Cs1 122.9(2) 2_556 2_566 ?
Cs1 O1 Cs1 7.36(8) 2_556 . ?
As1 O1 Cs1 91.0(2) . 2_556 ?
As1 O1 Cs1 90.4(2) . 1_565 ?
As1 O1 Cs1 83.44(19) . 2_566 ?
As1 O1 Cs1 98.4(2) . . ?
As1 O1 Cu1 167.6(4) . . ?
Cu1 O1 Cs1 101.4(2) . 2_556 ?
Cu1 O1 Cs1 82.95(17) . 1_565 ?
Cu1 O1 Cs1 89.89(18) . 2_566 ?
Cu1 O1 Cs1 94.03(19) . . ?
Cs1 O2 Cs1 5.99(10) 5_666 6_665 ?
As1 O2 Cs1 98.26(16) . 5_666 ?
As1 O2 Cs1 95.35(15) . 6_665 ?
As1 O2 Cu1 150.5(2) . 5_676 ?
As1 O2 Cu2 115.27(18) . 8_565 ?
Cu1 O2 Cs1 82.31(11) 5_676 5_666 ?
Cu1 O2 Cs1 82.24(10) 5_676 6_665 ?
Cu2 O2 Cs1 126.58(17) 8_565 6_665 ?
Cu2 O2 Cs1 120.64(16) 8_565 5_666 ?
Cu2 O2 Cu1 88.66(13) 8_565 5_676 ?
Cs1 O3 Cs1 5.35(11) 2_556 . ?
As1 O3 Cs1 90.31(13) . 2_556 ?
As1 O3 Cs1 87.61(13) . . ?
As1 O3 Cu1 137.1(2) . 5_666 ?
As1 O3 Cu2 119.40(18) . 5_666 ?
Cu1 O3 Cs1 90.48(13) 5_666 . ?
Cu1 O3 Cs1 91.64(14) 5_666 2_556 ?
Cu2 O3 Cs1 131.41(17) 5_666 . ?
Cu2 O3 Cs1 126.11(17) 5_666 2_556 ?
Cu2 O3 Cu1 93.17(14) 5_666 5_666 ?
Cs1 O4 Cs1 5.59(6) 2_566 1_565 ?
As1 O4 Cs1 89.44(17) . 2_566 ?
As1 O4 Cs1 87.34(16) . 1_565 ?
As1 O4 Cu1 144.7(2) . 2_556 ?
As1 O4 Cu3 117.46(19) . 2_556 ?
Cu1 O4 Cs1 84.89(14) 2_556 1_565 ?
Cu1 O4 Cs1 86.12(14) 2_556 2_566 ?
Cu3 O4 Cs1 128.54(16) 2_556 2_566 ?
Cu3 O4 Cs1 133.97(15) 2_556 1_565 ?
Cu3 O4 Cu1 92.03(15) 2_556 2_556 ?
Cu1 O5 Cu2 101.85(14) . . ?
Cu2 O5 Cu1 107.97(15) 4 . ?
Cu2 O5 Cu2 113.65(17) 4 . ?
Cu3 O5 Cu1 100.51(15) . . ?
Cu3 O5 Cu2 110.99(15) . 4 ?
Cu3 O5 Cu2 119.83(16) . . ?

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
Cs1 As1 O1 Cs1 -123.0(2) 2_566 . . 2_556 ?
Cs1 As1 O1 Cs1 -110.74(15) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 122.74(17) . . . 2_566 ?
Cs1 As1 O1 Cs1 -123.26(17) 1_565 . . 2_556 ?
Cs1 As1 O1 Cs1 123.0(2) 2_556 . . 2_566 ?
Cs1 As1 O1 Cs1 126.00(15) 5_666 . . 2_556 ?
Cs1 As1 O1 Cs1 0.24(14) 2_566 . . 1_565 ?
Cs1 As1 O1 Cs1 -0.29(15) . . . 2_556 ?
Cs1 As1 O1 Cs1 -110.23(15) 6_665 . . 1_565 ?
Cs1 As1 O1 Cs1 126.51(16) 6_665 . . 2_556 ?
Cs1 As1 O1 Cs1 -110.97(13) 5_666 . . 2_566 ?
Cs1 As1 O1 Cs1 -122.74(17) 2_566 . . . ?
Cs1 As1 O1 Cs1 -110.47(15) 6_665 . . 2_566 ?
Cs1 As1 O1 Cs1 0.29(15) 2_556 . . . ?
Cs1 As1 O1 Cs1 123.26(17) 2_556 . . 1_565 ?
Cs1 As1 O1 Cs1 -123.0(2) 1_565 . . . ?
Cs1 As1 O1 Cs1 123.0(2) . . . 1_565 ?
Cs1 As1 O1 Cs1 126.29(17) 5_666 . . . ?
Cs1 As1 O1 Cs1 126.79(19) 6_665 . . . ?
Cs1 As1 O1 Cs1 -0.24(14) 1_565 . . 2_566 ?
Cs1 As1 O1 Cu1 -179.2(18) 2_556 . . . ?
Cs1 As1 O1 Cu1 57.8(16) 2_566 . . . ?
Cs1 As1 O1 Cu1 -179.5(18) . . . . ?
Cs1 As1 O1 Cu1 57.5(16) 1_565 . . . ?
Cs1 As1 O1 Cu1 -53.2(16) 5_666 . . . ?
Cs1 As1 O1 Cu1 -52.7(16) 6_665 . . . ?
Cs1 As1 O2 Cs1 -103.25(9) 1_565 . . 6_665 ?
Cs1 As1 O2 Cs1 -108.55(11) 2_566 . . 6_665 ?
Cs1 As1 O2 Cs1 -5.27(7) 6_665 . . 5_666 ?
Cs1 As1 O2 Cs1 0.6(6) . . . 6_665 ?
Cs1 As1 O2 Cs1 25.1(7) 2_556 . . 6_665 ?
Cs1 As1 O2 Cs1 -4.7(6) . . . 5_666 ?
Cs1 As1 O2 Cs1 5.27(7) 5_666 . . 6_665 ?
Cs1 As1 O2 Cs1 -113.83(11) 2_566 . . 5_666 ?
Cs1 As1 O2 Cs1 -108.52(11) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 19.9(7) 2_556 . . 5_666 ?
Cs1 As1 O2 Cu1 -24.9(4) 2_566 . . 5_676 ?
Cs1 As1 O2 Cu1 84.2(8) . . . 5_676 ?
Cs1 As1 O2 Cu1 89.0(4) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 108.8(7) 2_556 . . 5_676 ?
Cs1 As1 O2 Cu1 -19.6(4) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu1 83.7(4) 6_665 . . 5_676 ?
Cs1 As1 O2 Cu2 116.5(2) 2_566 . . 8_565 ?
Cs1 As1 O2 Cu2 -134.4(4) . . . 8_565 ?
Cs1 As1 O2 Cu2 -129.6(3) 5_666 . . 8_565 ?
Cs1 As1 O2 Cu2 -109.8(6) 2_556 . . 8_565 ?
Cs1 As1 O2 Cu2 121.8(2) 1_565 . . 8_565 ?
Cs1 As1 O2 Cu2 -134.9(3) 6_665 . . 8_565 ?
Cs1 As1 O3 Cs1 -111.61(10) 6_665 . . 2_556 ?
Cs1 As1 O3 Cs1 -116.89(10) 5_666 . . 2_556 ?
Cs1 As1 O3 Cs1 11.6(7) 1_565 . . 2_556 ?
Cs1 As1 O3 Cs1 4.62(14) 2_556 . . . ?
Cs1 As1 O3 Cs1 -4.62(14) . . . 2_556 ?
Cs1 As1 O3 Cs1 42.7(7) 2_566 . . 2_556 ?
Cs1 As1 O3 Cs1 47.4(7) 2_566 . . . ?
Cs1 As1 O3 Cs1 16.2(6) 1_565 . . . ?
Cs1 As1 O3 Cs1 -106.99(8) 6_665 . . . ?
Cs1 As1 O3 Cs1 -112.27(9) 5_666 . . . ?
Cs1 As1 O3 Cu1 104.3(7) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu1 92.7(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu1 135.5(5) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu1 88.1(3) . . . 5_666 ?
Cs1 As1 O3 Cu1 -18.9(3) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu1 -24.1(3) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 110.3(2) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -132.8(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu2 -121.2(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 -137.4(2) . . . 5_666 ?
Cs1 As1 O3 Cu2 115.6(2) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -90.1(7) 2_566 . . 5_666 ?
Cs1 As1 O4 Cs1 -104.83(8) . . . 1_565 ?
Cs1 As1 O4 Cs1 17.0(5) 6_665 . . 2_566 ?
Cs1 As1 O4 Cs1 -5.18(8) 1_565 . . 2_566 ?
Cs1 As1 O4 Cs1 -110.01(7) . . . 2_566 ?
Cs1 As1 O4 Cs1 -115.38(10) 2_556 . . 2_566 ?
Cs1 As1 O4 Cs1 22.2(5) 6_665 . . 1_565 ?
Cs1 As1 O4 Cs1 38.5(5) 5_666 . . 2_566 ?
Cs1 As1 O4 Cs1 -110.20(6) 2_556 . . 1_565 ?
Cs1 As1 O4 Cs1 5.18(8) 2_566 . . 1_565 ?
Cs1 As1 O4 Cs1 43.6(5) 5_666 . . 1_565 ?
Cs1 As1 O4 Cu1 -32.9(4) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu1 82.5(4) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu1 -27.5(4) . . . 2_556 ?
Cs1 As1 O4 Cu1 77.3(4) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu1 121.0(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 99.5(6) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 110.4(2) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 -117.2(4) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 -134.2(2) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu3 115.8(2) . . . 2_556 ?
Cs1 As1 O4 Cu3 -95.7(5) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 -139.4(2) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 123.32(17) 2_566 . . . ?
Cs1 Cu1 O1 Cs1 -126.24(16) 6_665 . . . ?
Cs1 Cu1 O1 Cs1 122.59(18) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -1.04(14) 1_565 . . 2_566 ?
Cs1 Cu1 O1 Cs1 1.04(14) 2_566 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -123.32(17) . . . 2_566 ?
Cs1 Cu1 O1 Cs1 122.3(2) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 110.44(15) 6_665 . . 2_566 ?
Cs1 Cu1 O1 Cs1 111.48(12) 6_665 . . 1_565 ?
Cs1 Cu1 O1 Cs1 0.31(15) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 -122.3(2) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 -125.93(18) 6_665 . . 2_556 ?
Cs1 Cu1 O1 Cs1 123.6(2) 2_566 . . 2_556 ?
Cs1 Cu1 O1 As1 53.3(16) 6_665 . . . ?
Cs1 Cu1 O1 As1 179.5(18) . . . . ?
Cs1 Cu1 O1 As1 -57.2(16) 2_566 . . . ?
Cs1 Cu1 O1 As1 -58.2(16) 1_565 . . . ?
Cs1 Cu1 O5 Cu2 169.58(11) 1_565 . . . ?
Cs1 Cu1 O5 Cu2 -61.99(16) 6_665 . . 4 ?
Cs1 Cu1 O5 Cu2 48.71(19) 2_566 . . 4 ?
Cs1 Cu1 O5 Cu2 57.94(14) 6_665 . . . ?
Cs1 Cu1 O5 Cu2 -69.14(18) . . . . ?
Cs1 Cu1 O5 Cu2 168.64(10) 2_566 . . . ?
Cs1 Cu1 O5 Cu2 170.94(11) . . . 4 ?
Cs1 Cu1 O5 Cu2 49.65(18) 1_565 . . 4 ?
Cs1 Cu1 O5 Cu3 -67.59(15) 2_566 . . . ?
Cs1 Cu1 O5 Cu3 -178.29(8) 6_665 . . . ?
Cs1 Cu1 O5 Cu3 54.63(16) . . . . ?
Cs1 Cu1 O5 Cu3 -66.65(14) 1_565 . . . ?
Cu1 Cu2 O5 Cu1 150.09(8) 4_545 . . . ?
Cu1 Cu2 O5 Cu2 -94.1(2) 4_545 . . 4 ?
Cu1 Cu2 O5 Cu2 115.8(2) . . . 4 ?
Cu1 Cu2 O5 Cu3 -109.6(2) . . . . ?
Cu1 Cu2 O5 Cu3 40.5(3) 4_545 . . . ?
Cu1 Cu3 O5 Cu1 180.000(0) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 -114.0(2) . . . 4 ?
Cu1 Cu3 O5 Cu2 110.3(2) . . . . ?
Cu1 Cu3 O5 Cu2 -69.7(2) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 66.0(2) 7_565 . . 4 ?
Cu2 Cu1 O1 Cs1 46.7(3) 4 . . 2_566 ?
Cu2 Cu1 O1 Cs1 169.07(16) . . . 2_566 ?
Cu2 Cu1 O1 Cs1 170.02(17) 4 . . . ?
Cu2 Cu1 O1 Cs1 170.11(18) . . . 1_565 ?
Cu2 Cu1 O1 Cs1 -67.6(3) . . . . ?
Cu2 Cu1 O1 Cs1 47.7(3) 4 . . 1_565 ?
Cu2 Cu1 O1 Cs1 170.33(15) 4 . . 2_556 ?
Cu2 Cu1 O1 Cs1 -67.3(3) . . . 2_556 ?
Cu2 Cu1 O1 As1 -10.5(19) 4 . . . ?
Cu2 Cu1 O1 As1 111.9(16) . . . . ?
Cu2 Cu1 O5 Cu2 119.9(2) 4 . . . ?
Cu2 Cu1 O5 Cu2 -119.9(2) . . . 4 ?
Cu2 Cu1 O5 Cu3 -116.3(2) 4 . . . ?
Cu2 Cu1 O5 Cu3 123.8(2) . . . . ?
Cu3 Cu1 O1 Cs1 56.1(3) . . . 2_556 ?
Cu3 Cu1 O1 Cs1 -66.5(2) . . . 1_565 ?
Cu3 Cu1 O1 Cs1 55.8(3) . . . . ?
Cu3 Cu1 O1 Cs1 -67.5(3) . . . 2_566 ?
Cu3 Cu1 O1 As1 -124.7(16) . . . . ?
Cu3 Cu1 O5 Cu2 116.3(2) . . . 4 ?
Cu3 Cu1 O5 Cu2 -123.8(2) . . . . ?
O1 As1 O2 Cs1 -44.6(2) . . . 6_665 ?
O1 As1 O2 Cs1 -49.8(2) . . . 5_666 ?
O1 As1 O2 Cu1 39.1(5) . . . 5_676 ?
O1 As1 O2 Cu2 -179.5(2) . . . 8_565 ?
O1 As1 O3 Cs1 -41.6(2) . . . . ?
O1 As1 O3 Cs1 -46.2(2) . . . 2_556 ?
O1 As1 O3 Cu1 46.5(4) . . . 5_666 ?
O1 As1 O3 Cu2 -179.0(3) . . . 5_666 ?
O1 As1 O4 Cs1 -56.8(2) . . . 2_566 ?
O1 As1 O4 Cs1 -51.6(2) . . . 1_565 ?
O1 As1 O4 Cu1 25.7(4) . . . 2_556 ?
O1 As1 O4 Cu3 169.0(3) . . . 2_556 ?
O2 As1 O1 Cs1 168.53(17) . . . . ?
O2 As1 O1 Cs1 -68.5(2) . . . 1_565 ?
O2 As1 O1 Cs1 168.24(17) . . . 2_556 ?
O2 As1 O1 Cs1 -68.7(2) . . . 2_566 ?
O2 As1 O1 Cu1 -11.0(17) . . . . ?
O2 As1 O3 Cs1 -170.13(15) . . . 2_556 ?
O2 As1 O3 Cs1 -165.51(15) . . . . ?
O2 As1 O3 Cu1 -77.4(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.1(3) . . . 5_666 ?
O2 As1 O4 Cs1 66.80(16) . . . 2_566 ?
O2 As1 O4 Cs1 71.98(15) . . . 1_565 ?
O2 As1 O4 Cu1 149.3(4) . . . 2_556 ?
O2 As1 O4 Cu3 -67.4(2) . . . 2_556 ?
O2 Cu1 O1 Cs1 50.88(16) 5_676 . . 1_565 ?
O2 Cu1 O1 Cs1 173.16(14) 5_676 . . . ?
O2 Cu1 O1 Cs1 173.47(15) 5_676 . . 2_556 ?
O2 Cu1 O1 Cs1 49.83(18) 5_676 . . 2_566 ?
O2 Cu1 O1 As1 -7.3(17) 5_676 . . . ?
O2 Cu1 O5 Cu2 118.12(17) 5_676 . . . ?
O2 Cu1 O5 Cu2 -1.81(15) 5_676 . . 4 ?
O2 Cu1 O5 Cu3 -118.11(15) 5_676 . . . ?
O2 Cu2 O5 Cu1 174.07(16) 8_564 . . . ?
O2 Cu2 O5 Cu2 -70.08(18) 8_564 . . 4 ?
O2 Cu2 O5 Cu3 64.5(2) 8_564 . . . ?
O3 As1 O1 Cs1 46.4(2) . . . . ?
O3 As1 O1 Cs1 169.18(16) . . . 2_566 ?
O3 As1 O1 Cs1 169.42(16) . . . 1_565 ?
O3 As1 O1 Cs1 46.2(2) . . . 2_556 ?
O3 As1 O1 Cu1 -133.0(16) . . . . ?
O3 As1 O2 Cs1 77.09(16) . . . 6_665 ?
O3 As1 O2 Cs1 71.81(17) . . . 5_666 ?
O3 As1 O2 Cu1 160.8(4) . . . 5_676 ?
O3 As1 O2 Cu2 -57.8(3) . . . 8_565 ?
O3 As1 O4 Cs1 -174.54(13) . . . 2_566 ?
O3 As1 O4 Cs1 -169.35(13) . . . 1_565 ?
O3 As1 O4 Cu1 -92.0(4) . . . 2_556 ?
O3 As1 O4 Cu3 51.3(3) . . . 2_556 ?
O3 Cu1 O1 Cs1 -74.2(2) 5_666 . . 2_556 ?
O3 Cu1 O1 Cs1 162.14(15) 5_666 . . 2_566 ?
O3 Cu1 O1 Cs1 -74.54(18) 5_666 . . . ?
O3 Cu1 O1 Cs1 163.18(14) 5_666 . . 1_565 ?
O3 Cu1 O1 As1 105.0(17) 5_666 . . . ?
O3 Cu1 O5 Cu2 -113.77(18) 5_666 . . 4 ?
O3 Cu1 O5 Cu2 6.16(16) 5_666 . . . ?
O3 Cu1 O5 Cu3 129.93(16) 5_666 . . . ?
O3 Cu2 O5 Cu1 -6.16(16) 5_666 . . . ?
O3 Cu2 O5 Cu2 109.68(18) 5_666 . . 4 ?
O3 Cu2 O5 Cu3 -115.7(2) 5_666 . . . ?
O4 As1 O1 Cs1 52.72(19) . . . 2_566 ?
O4 As1 O1 Cs1 53.0(2) . . . 1_565 ?
O4 As1 O1 Cs1 -70.0(2) . . . . ?
O4 As1 O1 Cs1 -70.3(2) . . . 2_556 ?
O4 As1 O1 Cu1 110.5(16) . . . . ?
O4 As1 O2 Cs1 -165.98(14) . . . 6_665 ?
O4 As1 O2 Cs1 -171.25(15) . . . 5_666 ?
O4 As1 O2 Cu1 -82.3(4) . . . 5_676 ?
O4 As1 O2 Cu2 59.1(3) . . . 8_565 ?
O4 As1 O3 Cs1 71.57(16) . . . 2_556 ?
O4 As1 O3 Cs1 76.19(16) . . . . ?
O4 As1 O3 Cu1 164.3(3) . . . 5_666 ?
O4 As1 O3 Cu2 -61.2(3) . . . 5_666 ?
O4 Cu1 O1 Cs1 66.36(19) 2_556 . . 2_556 ?
O4 Cu1 O1 Cs1 66.05(17) 2_556 . . . ?
O4 Cu1 O1 Cs1 -57.28(16) 2_556 . . 2_566 ?
O4 Cu1 O1 Cs1 -56.23(15) 2_556 . . 1_565 ?
O4 Cu1 O1 As1 -114.5(17) 2_556 . . . ?
O4 Cu1 O5 Cu2 105.59(18) 2_556 . . 4 ?
O4 Cu1 O5 Cu2 -134.48(17) 2_556 . . . ?
O4 Cu1 O5 Cu3 -10.71(14) 2_556 . . . ?
O4 Cu3 O5 Cu1 -168.96(15) 8_564 . . . ?
O4 Cu3 O5 Cu1 11.04(15) 2_556 . . . ?
O4 Cu3 O5 Cu2 77.01(17) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 -102.99(17) 2_556 . . 4 ?
O4 Cu3 O5 Cu2 -58.65(19) 8_564 . . . ?
O4 Cu3 O5 Cu2 121.35(19) 2_556 . . . ?
O5 Cu2 O5 Cu1 72.85(14) 4_545 . . . ?
O5 Cu2 O5 Cu2 -171.30(18) 4_545 . . 4 ?
O5 Cu2 O5 Cu3 -36.73(19) 4_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.295
_oxdiff_exptl_absorpt_empirical_full_min 0.419
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.680(3) 12662 9064 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.204(2) 0 7268 nmt 0.4910 -1.5389 0.0091 -0.4928 -0.4905 -0.0022 -0.0063
0.0008 -0.9998
3 0.116(2) 0 6774 nmt 0.4880 1.5408 0.0091 0.4945 -0.4877 0.0031 -0.0012
-0.0025 -0.9999

_twin_special_details            
;
Component 2 rotated by -179.8952° 
around [0.95 -0.31 -0.00] (reciprocal) or [0.70 -0.72 0.00] (direct)
Component 3 rotated by -179.9779° 
around [0.95 0.32 -0.00] (reciprocal) or [0.69 0.72 0.00] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_20_180_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480019'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl Cs Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0118(2)
_cell_length_b                   6.20811(14)
_cell_length_c                   16.6854(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.647(2)
_cell_angle_gamma                90
_cell_volume                     1140.58(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14252
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      37.3140
_cell_measurement_theta_min      2.4220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.350
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0307
4 7 -14 0.0450
-2 -4 -20 0.0481
-6 -8 -1 0.0392
-11 2 -15 0.0439
10 -6 1 0.0407
-7 8 -6 0.0481
-12 5 3 0.0472
0 1 -23 0.0502
15 -1 -1 0.0349
1 -8 -7 0.0470
-9 6 12 0.0448
-15 2 -6 0.0457
12 -3 -12 0.0488
4 -8 -9 0.0476
5 5 19 0.0403
10 -2 16 0.0392
6 -8 6 0.0373
-14 -2 10 0.0397
-10 -4 -13 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9994 0.9845 0.0065 0.0062 -0.1200 0.0486
3.7964 6.6951 -14.0765 -0.5644 -0.6882 0.4559
-2.1755 -4.4120 -20.0046 -0.6861 0.6509 0.3248
-5.8619 -8.0941 -0.8628 -0.0088 0.9679 -0.2513
-11.0557 2.0575 -15.3676 -0.9501 -0.0085 -0.3119
10.4308 -6.4763 0.5945 0.5024 0.6081 0.6147
-6.9257 7.5455 -5.5192 -0.6015 -0.7299 -0.3249
-12.1394 5.3772 2.7184 -0.4063 -0.4907 -0.7708
0.2537 1.4938 -23.1779 -0.8750 -0.0099 0.4841
15.3219 -1.4175 -0.5969 0.4823 0.0023 0.8760
0.6761 -8.3924 -6.5883 -0.0102 0.9723 0.2337
-9.2653 5.5356 11.7803 0.0082 -0.6004 -0.7996
-14.6945 1.7686 -5.6744 -0.7006 -0.0049 -0.7135
12.4824 -2.5811 -12.3735 -0.0051 0.2422 0.9702
4.1077 -7.7540 -9.0233 -0.0100 0.8822 0.4709
4.8333 4.5051 18.7015 0.7176 -0.6800 -0.1504
10.3649 -2.0615 16.4312 0.9678 0.0088 0.2514
6.1426 -7.6605 6.4238 0.6134 0.7446 0.2633
-13.6778 -1.8524 10.2020 -0.0000 0.2786 -0.9604
-10.4424 -4.1369 -13.2058 -0.6979 0.6598 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.532
_diffrn_reflns_theta_min         2.441
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305876000
_diffrn_orient_matrix_UB_12      -0.0249550000
_diffrn_orient_matrix_UB_13      0.0364769000
_diffrn_orient_matrix_UB_21      -0.0104140000
_diffrn_orient_matrix_UB_22      -0.1113033000
_diffrn_orient_matrix_UB_23      -0.0068590000
_diffrn_orient_matrix_UB_31      0.0557116000
_diffrn_orient_matrix_UB_32      -0.0070847000
_diffrn_orient_matrix_UB_33      -0.0207317000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4079
_reflns_number_total             4558
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.387
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+5.5115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.696(3)
 0.187(2) 0.1173(18)
2. Others
 Fixed Sof: Cs1(0.5)
;
_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
Cs1 Cs 0.2478(6) 0.21253(11) 0.4904(3) 0.0316(6) Uani 0.5 1 d . . P . .
As1 As 0.41095(4) 0.71680(7) 0.59605(2) 0.00703(9) Uani 1 1 d . . . . .
Cu1 Cu 0.41034(5) 0.73198(9) 0.38792(3) 0.01037(11) Uani 1 1 d . . . . .
Cu2 Cu 0.52750(5) 0.55735(8) 0.24467(3) 0.01074(11) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.01220(14) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0313(4) Uani 1 2 d S . P . .
O1 O 0.3997(4) 0.6934(8) 0.49762(19) 0.0244(8) Uani 1 1 d . . . . .
O2 O 0.5087(3) 0.9099(5) 0.62572(19) 0.0135(5) Uani 1 1 d . . . . .
O3 O 0.4542(3) 0.4753(5) 0.63460(18) 0.0123(5) Uani 1 1 d . . . . .
O4 O 0.2709(3) 0.7738(5) 0.63275(19) 0.0118(5) Uani 1 1 d . . . . .
O5 O 0.4165(3) 0.7755(5) 0.27573(16) 0.0076(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
Cs1 Cs1 0.324(8) 2_556 ?
Cs1 As1 3.814(3) 2_546 ?
Cs1 O1 3.424(6) . ?
Cs1 O1 3.405(6) 2_556 ?
Cs1 O1 3.616(6) 2_546 ?
Cs1 O1 3.633(5) 1_545 ?
Cs1 O2 3.569(7) 6_565 ?
Cs1 O2 3.412(7) 5_666 ?
Cs1 O3 3.674(6) . ?
Cs1 O3 3.443(5) 2_556 ?
Cs1 O4 3.621(4) 1_545 ?
Cs1 O4 3.417(4) 2_546 ?
As1 Cs1 4.148(7) 6_665 ?
As1 Cs1 3.967(3) 1_565 ?
As1 Cs1 4.064(7) 5_666 ?
As1 Cs1 3.857(3) 2_556 ?
As1 Cs1 3.814(3) 2_566 ?
As1 O1 1.652(3) . ?
As1 O2 1.682(3) . ?
As1 O3 1.698(3) . ?
As1 O4 1.703(3) . ?
Cu1 Cs1 4.087(6) 6_665 ?
Cu1 Cs1 3.885(4) 1_565 ?
Cu1 Cs1 4.199(4) 2_556 ?
Cu1 Cs1 4.017(4) 2_566 ?
Cu1 Cu2 2.9365(7) . ?
Cu1 Cu3 2.8868(5) . ?
Cu1 O1 1.851(3) . ?
Cu1 O2 2.407(3) 5_676 ?
Cu1 O3 2.008(3) 5_666 ?
Cu1 O4 2.038(3) 2_556 ?
Cu1 O5 1.893(3) . ?
Cu2 Cl1 2.7269(5) 4 ?
Cu2 O2 2.003(3) 8_564 ?
Cu2 O3 2.032(3) 5_666 ?
Cu2 O5 1.900(3) . ?
Cu2 O5 1.888(3) 4_545 ?
Cu3 Cu1 2.8868(5) 7_565 ?
Cu3 O4 1.978(3) 8_564 ?
Cu3 O4 1.978(3) 2_556 ?
Cu3 O5 1.885(3) . ?
Cu3 O5 1.885(3) 7_565 ?
Cl1 Cs1 4.018(4) 7 ?
Cl1 Cu2 2.7269(5) 4_545 ?
Cl1 Cu2 2.7269(5) 6_565 ?
O1 Cs1 3.405(6) 2_556 ?
O1 Cs1 3.616(5) 2_566 ?
O1 Cs1 3.633(5) 1_565 ?
O2 Cs1 3.569(7) 6_665 ?
O2 Cs1 3.412(7) 5_666 ?
O2 Cu1 2.407(3) 5_676 ?
O2 Cu2 2.003(3) 8_565 ?
O3 Cs1 3.443(5) 2_556 ?
O3 Cu1 2.008(3) 5_666 ?
O3 Cu2 2.032(3) 5_666 ?
O4 Cs1 3.621(4) 1_565 ?
O4 Cs1 3.417(4) 2_566 ?
O4 Cu1 2.038(3) 2_556 ?
O4 Cu3 1.978(3) 2_556 ?
O5 Cu2 1.888(3) 4 ?

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
Cs1 Cs1 As1 116.0(11) 2_556 2_546 ?
Cs1 Cs1 O1 90.5(11) 2_556 2_556 ?
Cs1 Cs1 O1 84.4(11) 2_556 1_545 ?
Cs1 Cs1 O1 90.5(11) 2_556 2_546 ?
Cs1 Cs1 O1 84.1(11) 2_556 . ?
Cs1 Cs1 O2 117(2) 2_556 5_666 ?
Cs1 Cs1 O2 59(2) 2_556 6_565 ?
Cs1 Cs1 O3 133.6(18) 2_556 2_556 ?
Cs1 Cs1 O3 42.8(17) 2_556 . ?
Cs1 Cs1 O4 127.08(12) 2_556 2_546 ?
Cs1 Cs1 O4 48.83(13) 2_556 1_545 ?
O1 Cs1 As1 25.51(6) 2_546 2_546 ?
O1 Cs1 As1 120.84(18) 2_556 2_546 ?
O1 Cs1 As1 60.37(7) 1_545 2_546 ?
O1 Cs1 As1 159.80(15) . 2_546 ?
O1 Cs1 O1 124.3(2) 2_556 2_546 ?
O1 Cs1 O1 57.78(14) 2_556 . ?
O1 Cs1 O1 54.15(15) 2_546 1_545 ?
O1 Cs1 O1 174.25(14) . 2_546 ?
O1 Cs1 O1 174.60(15) 2_556 1_545 ?
O1 Cs1 O1 123.2(2) . 1_545 ?
O1 Cs1 O2 127.38(15) 2_556 5_666 ?
O1 Cs1 O2 121.81(13) . 6_565 ?
O1 Cs1 O2 78.10(15) 2_556 6_565 ?
O1 Cs1 O3 85.44(9) . 2_556 ?
O1 Cs1 O3 46.76(9) 2_556 2_556 ?
O1 Cs1 O3 95.21(14) 1_545 . ?
O1 Cs1 O3 44.86(9) . . ?
O1 Cs1 O3 129.39(12) 2_546 . ?
O1 Cs1 O3 82.21(9) 2_556 . ?
O1 Cs1 O4 135.12(17) 2_556 2_546 ?
O1 Cs1 O4 130.61(18) 2_556 1_545 ?
O1 Cs1 O4 127.01(15) . 1_545 ?
O1 Cs1 O4 47.28(8) 2_546 1_545 ?
O2 Cs1 As1 88.01(9) 5_666 2_546 ?
O2 Cs1 As1 74.30(11) 6_565 2_546 ?
O2 Cs1 O1 80.05(15) 5_666 . ?
O2 Cs1 O1 57.08(11) 5_666 1_545 ?
O2 Cs1 O1 97.63(11) 6_565 1_545 ?
O2 Cs1 O1 100.91(11) 5_666 2_546 ?
O2 Cs1 O1 55.96(12) 6_565 2_546 ?
O2 Cs1 O2 154.40(11) 5_666 6_565 ?
O2 Cs1 O3 89.21(16) 5_666 . ?
O2 Cs1 O3 105.55(14) 5_666 2_556 ?
O2 Cs1 O3 97.79(13) 6_565 . ?
O2 Cs1 O4 58.11(10) 6_565 1_545 ?
O2 Cs1 O4 61.53(11) 5_666 2_546 ?
O2 Cs1 O4 98.92(12) 5_666 1_545 ?
O3 Cs1 As1 82.13(11) 2_556 2_546 ?
O3 Cs1 As1 152.06(10) . 2_546 ?
O3 Cs1 O1 99.69(16) 2_556 2_546 ?
O3 Cs1 O1 137.28(13) 2_556 1_545 ?
O3 Cs1 O2 90.46(17) 2_556 6_565 ?
O3 Cs1 O3 125.26(10) 2_556 . ?
O3 Cs1 O4 142.6(2) 2_556 1_545 ?
O4 Cs1 As1 70.71(7) 1_545 2_546 ?
O4 Cs1 As1 26.51(6) 2_546 2_546 ?
O4 Cs1 O1 45.46(8) 2_546 2_546 ?
O4 Cs1 O1 137.9(2) 2_546 . ?
O4 Cs1 O1 48.49(8) 2_546 1_545 ?
O4 Cs1 O1 44.10(8) 1_545 1_545 ?
O4 Cs1 O2 99.84(13) 2_546 6_565 ?
O4 Cs1 O3 88.81(13) 2_546 2_556 ?
O4 Cs1 O3 82.29(11) 1_545 . ?
O4 Cs1 O3 141.30(18) 2_546 . ?
O4 Cs1 O4 78.36(11) 2_546 1_545 ?
Cs1 As1 Cs1 4.37(12) 5_666 6_665 ?
Cs1 As1 Cs1 99.33(11) 2_566 6_665 ?
Cs1 As1 Cs1 107.11(10) . 6_665 ?
Cs1 As1 Cs1 100.05(11) 1_565 5_666 ?
Cs1 As1 Cs1 101.56(9) 2_566 5_666 ?
Cs1 As1 Cs1 97.57(9) 1_565 6_665 ?
Cs1 As1 Cs1 105.214(10) 2_556 1_565 ?
Cs1 As1 Cs1 111.83(11) 2_556 5_666 ?
Cs1 As1 Cs1 4.21(12) 2_566 1_565 ?
Cs1 As1 Cs1 109.88(9) . 5_666 ?
Cs1 As1 Cs1 105.227(10) 2_566 . ?
Cs1 As1 Cs1 109.30(9) 2_556 6_665 ?
Cs1 As1 Cs1 4.18(12) 2_556 . ?
Cs1 As1 Cs1 102.23(11) 1_565 . ?
Cs1 As1 Cs1 108.04(12) 2_566 2_556 ?
O1 As1 Cs1 57.71(18) . . ?
O1 As1 Cs1 61.86(18) . 2_556 ?
O1 As1 Cs1 66.30(16) . 1_565 ?
O1 As1 Cs1 69.14(17) . 6_665 ?
O1 As1 Cs1 70.51(17) . 2_566 ?
O1 As1 Cs1 73.49(17) . 5_666 ?
O1 As1 O2 113.3(2) . . ?
O1 As1 O3 108.45(19) . . ?
O1 As1 O4 108.54(19) . . ?
O2 As1 Cs1 166.98(15) . 2_556 ?
O2 As1 Cs1 58.49(12) . 6_665 ?
O2 As1 Cs1 82.13(13) . 1_565 ?
O2 As1 Cs1 55.68(12) . 5_666 ?
O2 As1 Cs1 79.94(14) . 2_566 ?
O2 As1 Cs1 165.56(15) . . ?
O2 As1 O3 109.99(17) . . ?
O2 As1 O4 108.98(16) . . ?
O3 As1 Cs1 63.19(13) . 2_556 ?
O3 As1 Cs1 66.38(12) . . ?
O3 As1 Cs1 88.46(12) . 5_666 ?
O3 As1 Cs1 168.91(15) . 2_566 ?
O3 As1 Cs1 167.79(14) . 1_565 ?
O3 As1 Cs1 90.34(12) . 6_665 ?
O3 As1 O4 107.38(16) . . ?
O4 As1 Cs1 65.87(15) . 1_565 ?
O4 As1 Cs1 161.56(12) . 6_665 ?
O4 As1 Cs1 161.80(12) . 5_666 ?
O4 As1 Cs1 83.96(15) . 2_556 ?
O4 As1 Cs1 63.60(15) . 2_566 ?
O4 As1 Cs1 85.25(14) . . ?
Cs1 Cu1 Cs1 4.30(11) 1_565 2_566 ?
Cs1 Cu1 Cs1 98.13(13) 2_566 2_556 ?
Cs1 Cu1 Cs1 107.03(8) . 6_665 ?
Cs1 Cu1 Cs1 102.49(14) 1_565 . ?
Cs1 Cu1 Cs1 97.07(11) 2_566 6_665 ?
Cs1 Cu1 Cs1 100.412(12) 2_566 . ?
Cs1 Cu1 Cs1 100.443(12) 1_565 2_556 ?
Cs1 Cu1 Cs1 4.14(11) . 2_556 ?
Cs1 Cu1 Cs1 99.93(7) 1_565 6_665 ?
Cs1 Cu1 Cs1 104.03(9) 6_665 2_556 ?
Cu2 Cu1 Cs1 88.05(7) . 6_665 ?
Cu2 Cu1 Cs1 107.37(6) . 2_556 ?
Cu2 Cu1 Cs1 148.27(6) . 1_565 ?
Cu2 Cu1 Cs1 151.96(6) . 2_566 ?
Cu2 Cu1 Cs1 104.39(6) . . ?
Cu3 Cu1 Cs1 95.60(7) . . ?
Cu3 Cu1 Cs1 92.31(7) . 1_565 ?
Cu3 Cu1 Cs1 96.29(7) . 2_566 ?
Cu3 Cu1 Cs1 99.32(7) . 2_556 ?
Cu3 Cu1 Cs1 151.06(7) . 6_665 ?
Cu3 Cu1 Cu2 68.644(14) . . ?
O1 Cu1 Cs1 68.27(15) . 1_565 ?
O1 Cu1 Cs1 70.39(16) . 6_665 ?
O1 Cu1 Cs1 52.50(16) . 2_556 ?
O1 Cu1 Cs1 64.14(15) . 2_566 ?
O1 Cu1 Cs1 56.60(16) . . ?
O1 Cu1 Cu2 142.21(14) . . ?
O1 Cu1 Cu3 138.46(14) . . ?
O1 Cu1 O2 103.93(17) . 5_676 ?
O1 Cu1 O3 99.05(16) . 5_666 ?
O1 Cu1 O4 96.39(17) . 2_556 ?
O1 Cu1 O5 178.26(17) . . ?
O2 Cu1 Cs1 61.63(10) 5_676 2_566 ?
O2 Cu1 Cs1 155.65(9) 5_676 2_556 ?
O2 Cu1 Cs1 68.03(8) 5_676 6_665 ?
O2 Cu1 Cs1 60.35(11) 5_676 1_565 ?
O2 Cu1 Cs1 159.35(10) 5_676 . ?
O2 Cu1 Cu2 95.59(8) 5_676 . ?
O2 Cu1 Cu3 96.47(8) 5_676 . ?
O3 Cu1 Cs1 84.39(12) 5_666 . ?
O3 Cu1 Cs1 153.82(12) 5_666 2_566 ?
O3 Cu1 Cs1 57.23(11) 5_666 6_665 ?
O3 Cu1 Cs1 84.91(12) 5_666 2_556 ?
O3 Cu1 Cs1 157.07(12) 5_666 1_565 ?
O3 Cu1 Cu2 43.71(9) 5_666 . ?
O3 Cu1 Cu3 108.93(9) 5_666 . ?
O3 Cu1 O2 107.31(13) 5_666 5_676 ?
O3 Cu1 O4 141.06(13) 5_666 2_556 ?
O4 Cu1 Cs1 160.72(11) 2_556 6_665 ?
O4 Cu1 Cs1 61.41(13) 2_556 1_565 ?
O4 Cu1 Cs1 64.00(12) 2_556 2_566 ?
O4 Cu1 Cs1 76.65(12) 2_556 2_556 ?
O4 Cu1 Cs1 74.80(12) 2_556 . ?
O4 Cu1 Cu2 110.35(10) 2_556 . ?
O4 Cu1 Cu3 43.22(9) 2_556 . ?
O4 Cu1 O2 103.25(13) 2_556 5_676 ?
O5 Cu1 Cs1 127.39(10) . 2_556 ?
O5 Cu1 Cs1 114.48(10) . 2_566 ?
O5 Cu1 Cs1 111.05(12) . 6_665 ?
O5 Cu1 Cs1 110.33(11) . 1_565 ?
O5 Cu1 Cs1 123.27(10) . . ?
O5 Cu1 Cu2 39.37(9) . . ?
O5 Cu1 Cu3 40.06(9) . . ?
O5 Cu1 O2 75.96(12) . 5_676 ?
O5 Cu1 O3 82.62(13) . 5_666 ?
O5 Cu1 O4 81.97(13) . 2_556 ?
Cl1 Cu2 Cu1 102.38(2) 4 . ?
O2 Cu2 Cu1 136.68(9) 8_564 . ?
O2 Cu2 Cl1 94.04(10) 8_564 4 ?
O2 Cu2 O3 179.73(13) 8_564 5_666 ?
O3 Cu2 Cu1 43.06(9) 5_666 . ?
O3 Cu2 Cl1 86.13(10) 5_666 4 ?
O5 Cu2 Cu1 39.19(8) . . ?
O5 Cu2 Cu1 129.53(9) 4_545 . ?
O5 Cu2 Cl1 96.73(9) 4_545 4 ?
O5 Cu2 Cl1 105.02(9) . 4 ?
O5 Cu2 O2 86.89(13) 4_545 8_564 ?
O5 Cu2 O2 97.95(12) . 8_564 ?
O5 Cu2 O3 81.80(12) . 5_666 ?
O5 Cu2 O3 93.29(12) 4_545 5_666 ?
O5 Cu2 O5 157.26(10) 4_545 . ?
Cu1 Cu3 Cu1 180.0 7_565 . ?
O4 Cu3 Cu1 135.12(9) 2_556 7_565 ?
O4 Cu3 Cu1 44.88(9) 2_556 . ?
O4 Cu3 Cu1 135.12(9) 8_564 . ?
O4 Cu3 Cu1 44.88(9) 8_564 7_565 ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 40.28(8) 7_565 7_565 ?
O5 Cu3 Cu1 40.28(8) . . ?
O5 Cu3 Cu1 139.72(8) . 7_565 ?
O5 Cu3 Cu1 139.72(8) 7_565 . ?
O5 Cu3 O4 83.81(12) . 2_556 ?
O5 Cu3 O4 96.18(12) 7_565 2_556 ?
O5 Cu3 O4 83.82(12) 7_565 8_564 ?
O5 Cu3 O4 96.19(12) . 8_564 ?
O5 Cu3 O5 180.0 7_565 . ?
Cs1 Cl1 Cs1 180.0 7 . ?
Cu2 Cl1 Cs1 87.57(8) 6_565 7 ?
Cu2 Cl1 Cs1 92.43(8) 6_565 . ?
Cu2 Cl1 Cs1 92.43(8) 4_545 7 ?
Cu2 Cl1 Cs1 87.57(8) 4_545 . ?
Cu2 Cl1 Cu2 180.0 6_565 4_545 ?
Cs1 O1 Cs1 124.02(13) . 2_566 ?
Cs1 O1 Cs1 124.04(13) 2_556 1_565 ?
Cs1 O1 Cs1 124.3(2) 2_556 2_566 ?
Cs1 O1 Cs1 123.2(2) . 1_565 ?
Cs1 O1 Cs1 5.12(13) 2_566 1_565 ?
Cs1 O1 Cs1 5.43(14) 2_556 . ?
As1 O1 Cs1 92.82(19) . 2_556 ?
As1 O1 Cs1 98.2(2) . . ?
As1 O1 Cs1 83.98(17) . 2_566 ?
As1 O1 Cs1 89.09(17) . 1_565 ?
As1 O1 Cu1 165.2(3) . . ?
Cu1 O1 Cs1 83.48(16) . 1_565 ?
Cu1 O1 Cs1 88.43(17) . 2_566 ?
Cu1 O1 Cs1 101.95(18) . 2_556 ?
Cu1 O1 Cs1 96.56(18) . . ?
Cs1 O2 Cs1 4.65(15) 5_666 6_665 ?
As1 O2 Cs1 97.83(14) . 6_665 ?
As1 O2 Cs1 100.29(15) . 5_666 ?
As1 O2 Cu1 150.10(18) . 5_676 ?
As1 O2 Cu2 114.99(17) . 8_565 ?
Cu1 O2 Cs1 81.97(9) 5_676 6_665 ?
Cu1 O2 Cs1 81.83(9) 5_676 5_666 ?
Cu2 O2 Cs1 120.81(15) 8_565 5_666 ?
Cu2 O2 Cs1 125.43(15) 8_565 6_665 ?
Cu2 O2 Cu1 88.03(12) 8_565 5_676 ?
Cs1 O3 Cs1 3.66(16) 2_556 . ?
As1 O3 Cs1 88.56(12) . . ?
As1 O3 Cs1 90.70(13) . 2_556 ?
As1 O3 Cu1 134.49(18) . 5_666 ?
As1 O3 Cu2 119.19(16) . 5_666 ?
Cu1 O3 Cs1 92.78(13) 5_666 . ?
Cu1 O3 Cs1 93.40(14) 5_666 2_556 ?
Cu1 O3 Cu2 93.23(13) 5_666 5_666 ?
Cu2 O3 Cs1 131.19(16) 5_666 . ?
Cu2 O3 Cs1 127.54(16) 5_666 2_556 ?
Cs1 O4 Cs1 4.09(10) 2_566 1_565 ?
As1 O4 Cs1 88.72(16) . 1_565 ?
As1 O4 Cs1 89.89(17) . 2_566 ?
As1 O4 Cu1 143.29(19) . 2_556 ?
As1 O4 Cu3 117.14(17) . 2_556 ?
Cu1 O4 Cs1 85.60(14) 2_556 1_565 ?
Cu1 O4 Cs1 87.00(15) 2_556 2_566 ?
Cu3 O4 Cs1 130.35(15) 2_556 2_566 ?
Cu3 O4 Cs1 134.18(15) 2_556 1_565 ?
Cu3 O4 Cu1 91.90(13) 2_556 2_556 ?
Cu1 O5 Cu2 101.44(13) . . ?
Cu2 O5 Cu1 109.02(14) 4 . ?
Cu2 O5 Cu2 113.51(15) 4 . ?
Cu3 O5 Cu1 99.66(14) . . ?
Cu3 O5 Cu2 110.84(14) . 4 ?
Cu3 O5 Cu2 120.35(15) . . ?

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
Cs1 As1 O1 Cs1 -124.2(2) 2_566 . . 2_556 ?
Cs1 As1 O1 Cs1 123.4(2) . . . 1_565 ?
Cs1 As1 O1 Cs1 -109.06(12) 5_666 . . 2_566 ?
Cs1 As1 O1 Cs1 -124.04(13) 1_565 . . 2_556 ?
Cs1 As1 O1 Cs1 124.2(2) 2_556 . . 2_566 ?
Cs1 As1 O1 Cs1 -0.60(19) . . . 2_556 ?
Cs1 As1 O1 Cs1 -0.14(19) 2_566 . . 1_565 ?
Cs1 As1 O1 Cs1 126.76(16) 5_666 . . 2_556 ?
Cs1 As1 O1 Cs1 -108.74(14) 6_665 . . 1_565 ?
Cs1 As1 O1 Cs1 127.22(15) 6_665 . . 2_556 ?
Cs1 As1 O1 Cs1 123.58(13) . . . 2_566 ?
Cs1 As1 O1 Cs1 -123.58(13) 2_566 . . . ?
Cs1 As1 O1 Cs1 -108.59(15) 6_665 . . 2_566 ?
Cs1 As1 O1 Cs1 0.60(19) 2_556 . . . ?
Cs1 As1 O1 Cs1 124.04(13) 2_556 . . 1_565 ?
Cs1 As1 O1 Cs1 -123.4(2) 1_565 . . . ?
Cs1 As1 O1 Cs1 -109.20(15) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 127.36(15) 5_666 . . . ?
Cs1 As1 O1 Cs1 127.82(18) 6_665 . . . ?
Cs1 As1 O1 Cs1 0.14(19) 1_565 . . 2_566 ?
Cs1 As1 O1 Cu1 -176.3(12) 2_556 . . . ?
Cs1 As1 O1 Cu1 59.5(11) 2_566 . . . ?
Cs1 As1 O1 Cu1 -49.5(10) 5_666 . . . ?
Cs1 As1 O1 Cu1 59.7(11) 1_565 . . . ?
Cs1 As1 O1 Cu1 -176.9(12) . . . . ?
Cs1 As1 O1 Cu1 -49.1(10) 6_665 . . . ?
Cs1 As1 O2 Cs1 -103.93(12) 1_565 . . 6_665 ?
Cs1 As1 O2 Cs1 -107.57(12) 2_566 . . 6_665 ?
Cs1 As1 O2 Cs1 0.8(6) . . . 5_666 ?
Cs1 As1 O2 Cs1 3.99(11) 5_666 . . 6_665 ?
Cs1 As1 O2 Cs1 21.4(6) 2_556 . . 6_665 ?
Cs1 As1 O2 Cs1 -107.92(12) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 4.8(5) . . . 6_665 ?
Cs1 As1 O2 Cs1 -111.56(14) 2_566 . . 5_666 ?
Cs1 As1 O2 Cs1 17.4(6) 2_556 . . 5_666 ?
Cs1 As1 O2 Cs1 -3.99(11) 6_665 . . 5_666 ?
Cs1 As1 O2 Cu1 91.5(4) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 92.3(6) . . . 5_676 ?
Cs1 As1 O2 Cu1 108.9(6) 2_556 . . 5_676 ?
Cs1 As1 O2 Cu1 87.5(4) 6_665 . . 5_676 ?
Cs1 As1 O2 Cu1 -20.1(3) 2_566 . . 5_676 ?
Cs1 As1 O2 Cu1 -16.4(3) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu2 -131.2(2) 5_666 . . 8_565 ?
Cs1 As1 O2 Cu2 -130.4(4) . . . 8_565 ?
Cs1 As1 O2 Cu2 -113.8(5) 2_556 . . 8_565 ?
Cs1 As1 O2 Cu2 -135.2(2) 6_665 . . 8_565 ?
Cs1 As1 O2 Cu2 117.22(19) 2_566 . . 8_565 ?
Cs1 As1 O2 Cu2 120.86(19) 1_565 . . 8_565 ?
Cs1 As1 O3 Cs1 22.0(6) 1_565 . . . ?
Cs1 As1 O3 Cs1 42.2(7) 2_566 . . . ?
Cs1 As1 O3 Cs1 -111.55(12) 6_665 . . 2_556 ?
Cs1 As1 O3 Cs1 -108.58(12) 6_665 . . . ?
Cs1 As1 O3 Cs1 3.0(2) 2_556 . . . ?
Cs1 As1 O3 Cs1 -115.49(13) 5_666 . . 2_556 ?
Cs1 As1 O3 Cs1 -112.52(11) 5_666 . . . ?
Cs1 As1 O3 Cs1 19.0(7) 1_565 . . 2_556 ?
Cs1 As1 O3 Cs1 -3.0(2) . . . 2_556 ?
Cs1 As1 O3 Cs1 39.3(6) 2_566 . . 2_556 ?
Cs1 As1 O3 Cu1 134.7(5) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu1 -16.1(2) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu1 -20.0(2) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 95.5(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu1 114.5(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu1 92.5(3) . . . 5_666 ?
Cs1 As1 O3 Cu2 109.69(18) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -115.8(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 -134.8(2) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu2 113.64(18) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -95.6(6) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu2 -137.8(2) . . . 5_666 ?
Cs1 As1 O4 Cs1 3.92(12) 2_566 . . 1_565 ?
Cs1 As1 O4 Cs1 -109.60(6) . . . 2_566 ?
Cs1 As1 O4 Cs1 23.6(5) 6_665 . . 2_566 ?
Cs1 As1 O4 Cs1 -109.67(6) 2_556 . . 1_565 ?
Cs1 As1 O4 Cs1 37.5(4) 5_666 . . 2_566 ?
Cs1 As1 O4 Cs1 -113.59(13) 2_556 . . 2_566 ?
Cs1 As1 O4 Cs1 41.4(4) 5_666 . . 1_565 ?
Cs1 As1 O4 Cs1 -3.92(12) 1_565 . . 2_566 ?
Cs1 As1 O4 Cs1 -105.68(11) . . . 1_565 ?
Cs1 As1 O4 Cs1 27.5(4) 6_665 . . 1_565 ?
Cs1 As1 O4 Cu1 108.4(4) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu1 84.8(3) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu1 -24.8(3) . . . 2_556 ?
Cs1 As1 O4 Cu1 122.3(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 -28.8(3) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu1 80.9(3) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 -136.6(2) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu3 -113.0(4) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 -99.1(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 109.81(18) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 -140.5(2) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 113.80(18) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 123.49(14) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -123.49(14) 2_556 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -124.8(2) 2_556 . . 2_566 ?
Cs1 Cu1 O1 Cs1 124.8(2) 2_566 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -124.07(14) . . . 2_566 ?
Cs1 Cu1 O1 Cs1 0.69(19) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 -122.8(2) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 122.8(2) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 -1.27(18) 1_565 . . 2_566 ?
Cs1 Cu1 O1 Cs1 124.07(14) 2_566 . . . ?
Cs1 Cu1 O1 Cs1 108.54(15) 6_665 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -127.39(17) 6_665 . . . ?
Cs1 Cu1 O1 Cs1 1.27(18) 2_566 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -0.69(19) 2_556 . . . ?
Cs1 Cu1 O1 Cs1 109.81(12) 6_665 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -126.70(16) 6_665 . . 2_556 ?
Cs1 Cu1 O1 As1 -60.3(11) 1_565 . . . ?
Cs1 Cu1 O1 As1 49.5(10) 6_665 . . . ?
Cs1 Cu1 O1 As1 176.2(12) 2_556 . . . ?
Cs1 Cu1 O1 As1 -59.0(10) 2_566 . . . ?
Cs1 Cu1 O1 As1 176.9(12) . . . . ?
Cs1 Cu1 O5 Cu2 58.22(13) 6_665 . . . ?
Cs1 Cu1 O5 Cu2 169.32(12) . . . 4 ?
Cs1 Cu1 O5 Cu2 48.06(18) 1_565 . . 4 ?
Cs1 Cu1 O5 Cu2 -70.17(18) 2_556 . . . ?
Cs1 Cu1 O5 Cu2 -61.79(15) 6_665 . . 4 ?
Cs1 Cu1 O5 Cu2 -70.67(17) . . . . ?
Cs1 Cu1 O5 Cu2 46.89(19) 2_566 . . 4 ?
Cs1 Cu1 O5 Cu2 166.90(11) 2_566 . . . ?
Cs1 Cu1 O5 Cu2 168.07(12) 1_565 . . . ?
Cs1 Cu1 O5 Cu2 169.82(12) 2_556 . . 4 ?
Cs1 Cu1 O5 Cu3 -177.91(7) 6_665 . . . ?
Cs1 Cu1 O5 Cu3 -68.06(15) 1_565 . . . ?
Cs1 Cu1 O5 Cu3 53.70(19) 2_556 . . . ?
Cs1 Cu1 O5 Cu3 53.20(17) . . . . ?
Cs1 Cu1 O5 Cu3 -69.23(15) 2_566 . . . ?
Cu1 Cu3 O5 Cu1 180.000(0) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 109.4(2) . . . . ?
Cu1 Cu3 O5 Cu2 65.27(19) 7_565 . . 4 ?
Cu1 Cu3 O5 Cu2 -114.73(19) . . . 4 ?
Cu1 Cu3 O5 Cu2 -70.6(2) 7_565 . . . ?
Cu2 Cu1 O1 Cs1 -67.9(3) . . . 2_556 ?
Cu2 Cu1 O1 Cs1 167.31(16) . . . 2_566 ?
Cu2 Cu1 O1 Cs1 168.58(17) . . . 1_565 ?
Cu2 Cu1 O1 Cs1 -68.6(3) . . . . ?
Cu2 Cu1 O1 As1 108.3(10) . . . . ?
Cu2 Cu1 O5 Cu2 -120.0(2) . . . 4 ?
Cu2 Cu1 O5 Cu3 123.87(18) . . . . ?
Cu3 Cu1 O1 Cs1 56.1(3) . . . 2_556 ?
Cu3 Cu1 O1 Cs1 55.4(2) . . . . ?
Cu3 Cu1 O1 Cs1 -68.7(2) . . . 2_566 ?
Cu3 Cu1 O1 Cs1 -67.4(2) . . . 1_565 ?
Cu3 Cu1 O1 As1 -127.7(10) . . . . ?
Cu3 Cu1 O5 Cu2 116.1(2) . . . 4 ?
Cu3 Cu1 O5 Cu2 -123.87(18) . . . . ?
O1 As1 O2 Cs1 -48.0(2) . . . 5_666 ?
O1 As1 O2 Cs1 -44.0(2) . . . 6_665 ?
O1 As1 O2 Cu1 43.5(4) . . . 5_676 ?
O1 As1 O2 Cu2 -179.2(2) . . . 8_565 ?
O1 As1 O3 Cs1 -43.5(2) . . . 2_556 ?
O1 As1 O3 Cs1 -40.5(2) . . . . ?
O1 As1 O3 Cu1 52.0(3) . . . 5_666 ?
O1 As1 O3 Cu2 -178.3(2) . . . 5_666 ?
O1 As1 O4 Cs1 -52.1(2) . . . 1_565 ?
O1 As1 O4 Cs1 -56.0(2) . . . 2_566 ?
O1 As1 O4 Cu1 28.8(4) . . . 2_556 ?
O1 As1 O4 Cu3 167.4(2) . . . 2_556 ?
O2 As1 O1 Cs1 167.17(16) . . . . ?
O2 As1 O1 Cs1 -69.39(19) . . . 1_565 ?
O2 As1 O1 Cs1 166.57(16) . . . 2_556 ?
O2 As1 O1 Cs1 -69.25(19) . . . 2_566 ?
O2 As1 O1 Cu1 -9.7(11) . . . . ?
O2 As1 O3 Cs1 -164.93(15) . . . . ?
O2 As1 O3 Cs1 -167.91(15) . . . 2_556 ?
O2 As1 O3 Cu1 -72.4(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.3(2) . . . 5_666 ?
O2 As1 O4 Cs1 71.78(14) . . . 1_565 ?
O2 As1 O4 Cs1 67.85(15) . . . 2_566 ?
O2 As1 O4 Cu1 152.7(3) . . . 2_556 ?
O2 As1 O4 Cu3 -68.7(2) . . . 2_556 ?
O2 Cu1 O1 Cs1 49.65(15) 5_676 . . 1_565 ?
O2 Cu1 O1 Cs1 173.14(15) 5_676 . . 2_556 ?
O2 Cu1 O1 Cs1 48.38(16) 5_676 . . 2_566 ?
O2 Cu1 O1 Cs1 172.45(14) 5_676 . . . ?
O2 Cu1 O1 As1 -10.7(11) 5_676 . . . ?
O2 Cu1 O5 Cu2 117.59(15) 5_676 . . . ?
O2 Cu1 O5 Cu2 -2.42(13) 5_676 . . 4 ?
O2 Cu1 O5 Cu3 -118.54(14) 5_676 . . . ?
O3 As1 O1 Cs1 44.7(2) . . . . ?
O3 As1 O1 Cs1 44.1(2) . . . 2_556 ?
O3 As1 O1 Cs1 168.18(16) . . . 1_565 ?
O3 As1 O1 Cs1 168.32(15) . . . 2_566 ?
O3 As1 O1 Cu1 -132.1(10) . . . . ?
O3 As1 O2 Cs1 73.56(16) . . . 5_666 ?
O3 As1 O2 Cs1 77.55(15) . . . 6_665 ?
O3 As1 O2 Cu1 165.0(3) . . . 5_676 ?
O3 As1 O2 Cu2 -57.7(2) . . . 8_565 ?
O3 As1 O4 Cs1 -173.03(13) . . . 2_566 ?
O3 As1 O4 Cs1 -169.11(13) . . . 1_565 ?
O3 As1 O4 Cu1 -88.2(3) . . . 2_556 ?
O3 As1 O4 Cu3 50.4(2) . . . 2_556 ?
O3 Cu1 O1 Cs1 -76.39(18) 5_666 . . 2_556 ?
O3 Cu1 O1 Cs1 158.85(14) 5_666 . . 2_566 ?
O3 Cu1 O1 Cs1 -77.08(16) 5_666 . . . ?
O3 Cu1 O1 Cs1 160.13(14) 5_666 . . 1_565 ?
O3 Cu1 O1 As1 99.8(11) 5_666 . . . ?
O3 Cu1 O5 Cu2 7.62(14) 5_666 . . . ?
O3 Cu1 O5 Cu2 -112.39(17) 5_666 . . 4 ?
O3 Cu1 O5 Cu3 131.49(15) 5_666 . . . ?
O4 As1 O1 Cs1 51.96(18) . . . 2_566 ?
O4 As1 O1 Cs1 -72.22(19) . . . 2_556 ?
O4 As1 O1 Cs1 -71.62(19) . . . . ?
O4 As1 O1 Cs1 51.82(19) . . . 1_565 ?
O4 As1 O1 Cu1 111.5(11) . . . . ?
O4 As1 O2 Cs1 -168.97(14) . . . 5_666 ?
O4 As1 O2 Cs1 -164.98(14) . . . 6_665 ?
O4 As1 O2 Cu1 -77.5(4) . . . 5_676 ?
O4 As1 O2 Cu2 59.8(2) . . . 8_565 ?
O4 As1 O3 Cs1 76.61(16) . . . . ?
O4 As1 O3 Cs1 73.63(17) . . . 2_556 ?
O4 As1 O3 Cu1 169.1(2) . . . 5_666 ?
O4 As1 O3 Cu2 -61.2(2) . . . 5_666 ?
O4 Cu1 O1 Cs1 -55.74(15) 2_556 . . 1_565 ?
O4 Cu1 O1 Cs1 67.05(16) 2_556 . . . ?
O4 Cu1 O1 Cs1 -57.02(15) 2_556 . . 2_566 ?
O4 Cu1 O1 Cs1 67.74(18) 2_556 . . 2_556 ?
O4 Cu1 O1 As1 -116.1(11) 2_556 . . . ?
O4 Cu1 O5 Cu2 -136.51(15) 2_556 . . . ?
O4 Cu1 O5 Cu2 103.48(16) 2_556 . . 4 ?
O4 Cu1 O5 Cu3 -12.64(13) 2_556 . . . ?
O4 Cu3 O5 Cu1 -167.02(14) 8_564 . . . ?
O4 Cu3 O5 Cu1 12.98(14) 2_556 . . . ?
O4 Cu3 O5 Cu2 -57.59(18) 8_564 . . . ?
O4 Cu3 O5 Cu2 78.25(16) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 122.41(18) 2_556 . . . ?
O4 Cu3 O5 Cu2 -101.75(16) 2_556 . . 4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.944
_oxdiff_exptl_absorpt_empirical_full_min 0.397
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.696(3) 14007 7593 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.187(2) 0 5094 nmt 0.4867 -1.5509 0.0111 -0.4920 -0.4858 -0.0025 -0.0058
-0.0010 -1.0001
3 0.1173(18) 0 5257 nmt -0.4842 1.5526 -0.0108 -0.4931 -0.4839 -0.0035 0.0011
-0.0018 0.9999

_twin_special_details            
;
Component 2 rotated by -179.8699° 
around [0.95 -0.31 -0.00] (reciprocal) or [0.69 -0.72 0.00] (direct)
Component 3 rotated by -118.9706° 
around [-0.01 0.00 1.00] (reciprocal) or [0.00 -0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_10_310_00
_database_code_depnum_ccdc_archive 'CCDC 2480029'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3081(2)
_cell_length_b                   6.3081(2)
_cell_length_c                   8.3889(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.09(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    310(1)
_cell_measurement_theta_max      41.6370
_cell_measurement_theta_min      2.4060
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.099
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0307
-7 2 -6 0.0448
-6 8 -5 0.0397
1 7 0 0.0392
5 4 3 0.0470
6 2 5 0.0476
7 -5 6 0.0488
6 -4 -8 0.0392
8 -7 0 0.0349
5 -5 9 0.0554
-1 -1 12 0.0502
1 1 -12 0.0493
-7 4 8 0.0439
-8 6 3 0.0457
7 1 -3 0.0373
8 -2 0 0.0407
3 4 -6 0.0475
-2 -5 7 0.0450
-7 0 3 0.0481
-9 3 -1 0.0472
0 -5 -9 0.0403
-3 7 7 0.0397
1 3 10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0033 -0.9969 -0.0033 0.0062 -0.1200 0.0486
-7.3764 1.7385 -5.8857 0.0082 -0.6004 -0.7996
-5.8235 7.6932 -5.0995 -0.0000 0.2786 -0.9604
1.1935 7.0306 0.4284 -0.0088 0.9679 -0.2513
4.5753 3.9587 3.2898 -0.0102 0.9723 0.2337
5.9486 1.9397 4.5070 -0.0100 0.8822 0.4709
7.4731 -4.8362 6.1833 -0.0051 0.2422 0.9702
6.2308 -4.1407 -8.2927 0.9678 0.0088 0.2514
8.3218 -6.8733 0.2579 0.4823 0.0023 0.8760
4.6243 -4.9027 9.2857 -0.3857 -0.0063 0.9226
-0.6897 -0.8141 11.6566 -0.8750 -0.0099 0.4841
0.9686 0.5831 -11.6422 0.8907 0.0100 -0.4544
-6.5690 4.4819 7.7597 -0.9501 -0.0085 -0.3119
-8.2042 6.4030 2.8945 -0.7006 -0.0049 -0.7135
6.9497 0.8350 -3.2645 0.6134 0.7446 0.2633
8.4628 -1.8760 -0.3414 0.5024 0.6081 0.6147
3.2167 4.2539 -6.3689 0.6109 0.7438 -0.2712
-1.5465 -5.2475 7.0847 -0.5644 -0.6882 0.4559
-7.2778 -0.3910 2.8114 -0.6015 -0.7299 -0.3249
-8.7452 3.2724 -1.3227 -0.4063 -0.4907 -0.7708
0.1608 -4.7487 -9.4038 0.7176 -0.6800 -0.1504
-3.1177 7.3252 6.6557 -0.6979 0.6598 -0.2787
1.1078 3.3876 10.0525 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.902
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      310(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0550718000
_diffrn_orient_matrix_UB_12      -0.0061971000
_diffrn_orient_matrix_UB_13      -0.0722368000
_diffrn_orient_matrix_UB_21      0.0990088000
_diffrn_orient_matrix_UB_22      0.1200414000
_diffrn_orient_matrix_UB_23      0.0133902000
_diffrn_orient_matrix_UB_31      0.0634432000
_diffrn_orient_matrix_UB_32      -0.0490696000
_diffrn_orient_matrix_UB_33      0.0418536000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                711
_reflns_number_total             801
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0294(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.096
_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)+(0.0211P)²+0.5177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.972(2) 0.047(3) Uani 0.34(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.928(3) 0.0343(19) Uani 0.16(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80654(3) 0.01204(8) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22223(5) 0.01790(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03672(17) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0435(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0018(3) 0.0390(10) Uani 1 6 d S T P . .
O2 O 0.0457(4) 0.52285(19) 0.73648(19) 0.0401(7) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4475(3) 0.0121(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.47(4) 7_777 ?
Cs1A Cs1B 0.84(4) 7_777 ?
Cs1A O1 3.6486(11) 7_667 ?
Cs1A O1 3.6505(13) 1_665 ?
Cs1A O1 3.6505(13) 1_655 ?
Cs1A O1 3.6486(11) 7_677 ?
Cs1A O1 3.6486(11) 7_777 ?
Cs1A O1 3.6505(13) . ?
Cs1A O2 3.730(10) 2_665 ?
Cs1A O2 3.730(10) 2_775 ?
Cs1A O2 3.730(10) 3_565 ?
Cs1A O2 3.730(10) 1_655 ?
Cs1B Cs1A 0.84(4) 7_777 ?
Cs1B Cs1B 1.20(4) 7_777 ?
Cs1B Cl1 3.59(2) . ?
Cs1B O1 3.689(3) 7_677 ?
Cs1B O1 3.689(3) 7_777 ?
Cs1B O1 3.689(3) 7_667 ?
Cs1B O2 3.550(10) 1_665 ?
Cs1B O2 3.550(10) 2_665 ?
Cs1B O2 3.550(10) 2_775 ?
Cs1B O2 3.550(10) 3_665 ?
Cs1B O2 3.550(10) 3_565 ?
Cs1B O2 3.550(10) 1_655 ?
As1 Cs1A 3.898(7) 1_445 ?
As1 Cs1A 3.898(7) 1_455 ?
As1 Cs1A 4.088(8) 7_677 ?
As1 Cs1A 4.088(8) 7_777 ?
As1 Cs1B 3.783(6) 1_445 ?
As1 Cs1B 3.783(6) 1_455 ?
As1 O1 1.638(3) . ?
As1 O2 1.678(2) . ?
As1 O2 1.678(2) 3_565 ?
As1 O2 1.678(2) 2_665 ?
Cu1 Cs1A 3.990(7) 7_676 ?
Cu1 Cs1B 3.855(7) 7_776 ?
Cu1 Cs1B 3.855(7) 7_666 ?
Cu1 Cs1B 3.855(7) 7_676 ?
Cu1 Cu2 2.9573(3) . ?
Cu1 Cu2 2.9573(3) 3_565 ?
Cu1 Cu2 2.9573(3) 2_665 ?
Cu1 O1 1.849(3) 1_554 ?
Cu1 O2 2.099(2) 7_566 ?
Cu1 O2 2.099(2) 9_666 ?
Cu1 O2 2.099(2) 8_556 ?
Cu1 O3 1.889(2) . ?
Cu2 Cu1 2.9573(3) 7_566 ?
Cu2 O2 1.9995(16) . ?
Cu2 O2 1.9995(16) 7_566 ?
Cu2 O3 1.8736(5) . ?
Cu2 O3 1.8735(5) 7_566 ?
Cl1 Cs1A 3.960(18) 7_776 ?
Cl1 Cs1B 3.59(2) 7_776 ?
O1 Cs1A 3.6505(13) 1_455 ?
O1 Cs1A 3.6486(11) 7_677 ?
O1 Cs1A 3.6505(14) 1_445 ?
O1 Cs1A 3.6486(12) 7_667 ?
O1 Cs1A 3.6486(13) 7_777 ?
O1 Cs1B 3.689(3) 7_677 ?
O1 Cs1B 3.689(4) 7_667 ?
O1 Cs1B 3.694(4) 1_455 ?
O1 Cs1B 3.689(4) 7_777 ?
O1 Cu1 1.850(3) 1_556 ?
O2 Cs1A 3.730(10) 1_455 ?
O2 Cs1A 3.730(10) 1_445 ?
O2 Cs1B 3.550(10) 1_455 ?
O2 Cs1B 3.550(10) 1_445 ?
O2 Cu1 2.099(2) 7_566 ?
O3 Cu2 1.8736(5) 3_565 ?
O3 Cu2 1.8736(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.1(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.5(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.5(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.1(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.5(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.1(3) 7_777 . ?
Cs1A Cs1A O2 122.0(3) 7_777 2_775 ?
Cs1A Cs1A O2 122.0(2) 7_777 1_655 ?
Cs1A Cs1A O2 122.0(2) 7_777 3_565 ?
Cs1A Cs1A O2 122.0(2) 7_777 2_665 ?
Cs1B Cs1A O1 86.1(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.5(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.1(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.5(3) 7_777 7_667 ?
Cs1B Cs1A O1 86.1(3) 7_777 . ?
Cs1B Cs1A O1 86.5(3) 7_777 7_777 ?
Cs1B Cs1A O2 122.0(2) 7_777 3_565 ?
Cs1B Cs1A O2 122.0(3) 7_777 2_775 ?
Cs1B Cs1A O2 122.0(2) 7_777 2_665 ?
Cs1B Cs1A O2 122.0(2) 7_777 1_655 ?
O1 Cs1A O1 119.64(6) 7_677 7_777 ?
O1 Cs1A O1 59.86(2) 7_777 1_655 ?
O1 Cs1A O1 59.86(2) 7_677 . ?
O1 Cs1A O1 119.64(6) 7_777 7_667 ?
O1 Cs1A O1 119.54(7) 1_655 . ?
O1 Cs1A O1 59.86(2) 7_677 1_665 ?
O1 Cs1A O1 172.6(6) 7_677 1_655 ?
O1 Cs1A O1 59.87(2) 7_777 1_665 ?
O1 Cs1A O1 59.86(2) 7_667 1_655 ?
O1 Cs1A O1 172.6(6) 7_667 1_665 ?
O1 Cs1A O1 59.86(2) 7_667 . ?
O1 Cs1A O1 119.54(7) 1_655 1_665 ?
O1 Cs1A O1 172.6(6) 7_777 . ?
O1 Cs1A O1 119.54(7) . 1_665 ?
O1 Cs1A O1 119.64(6) 7_677 7_667 ?
O1 Cs1A O2 43.30(7) 1_665 2_775 ?
O1 Cs1A O2 137.2(3) . 2_775 ?
O1 Cs1A O2 43.30(7) 1_655 1_655 ?
O1 Cs1A O2 88.00(14) 7_677 2_775 ?
O1 Cs1A O2 88.00(14) 7_777 1_655 ?
O1 Cs1A O2 142.8(4) 7_667 2_775 ?
O1 Cs1A O2 137.2(3) 1_665 1_655 ?
O1 Cs1A O2 142.8(4) 7_777 2_665 ?
O1 Cs1A O2 142.8(4) 7_677 1_655 ?
O1 Cs1A O2 137.2(3) 1_655 3_565 ?
O1 Cs1A O2 48.27(8) 7_667 1_655 ?
O1 Cs1A O2 43.30(7) . 3_565 ?
O1 Cs1A O2 95.91(15) . 1_655 ?
O1 Cs1A O2 95.91(15) 1_665 3_565 ?
O1 Cs1A O2 137.2(3) 1_665 2_665 ?
O1 Cs1A O2 95.91(15) 1_655 2_665 ?
O1 Cs1A O2 43.30(7) . 2_665 ?
O1 Cs1A O2 48.27(8) 7_777 2_775 ?
O1 Cs1A O2 48.27(8) 7_677 3_565 ?
O1 Cs1A O2 95.91(15) 1_655 2_775 ?
O1 Cs1A O2 142.8(4) 7_777 3_565 ?
O1 Cs1A O2 88.00(14) 7_677 2_665 ?
O1 Cs1A O2 88.00(14) 7_667 3_565 ?
O1 Cs1A O2 48.27(8) 7_667 2_665 ?
O2 Cs1A O2 42.79(13) 2_665 3_565 ?
O2 Cs1A O2 94.5(3) 3_565 2_775 ?
O2 Cs1A O2 115.5(5) 2_665 2_775 ?
O2 Cs1A O2 57.47(17) 2_665 1_655 ?
O2 Cs1A O2 94.5(3) 3_565 1_655 ?
O2 Cs1A O2 94.5(3) 1_655 2_775 ?
Cs1A Cs1B Cs1B 0.000(15) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(12) 7_777 . ?
Cs1A Cs1B O1 80.9(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.9(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.9(3) 7_777 7_667 ?
Cs1A Cs1B O2 117.0(3) 7_777 1_665 ?
Cs1A Cs1B O2 117.0(3) 7_777 1_655 ?
Cs1A Cs1B O2 117.0(3) 7_777 2_665 ?
Cs1A Cs1B O2 117.0(3) 7_777 3_565 ?
Cs1A Cs1B O2 117.0(3) 7_777 2_775 ?
Cs1A Cs1B O2 117.0(3) 7_777 3_665 ?
Cs1B Cs1B Cl1 180.000(10) 7_777 . ?
Cs1B Cs1B O1 80.9(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.9(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.9(3) 7_777 7_677 ?
Cs1B Cs1B O2 117.0(3) 7_777 2_665 ?
Cs1B Cs1B O2 117.0(3) 7_777 3_665 ?
Cs1B Cs1B O2 117.0(3) 7_777 1_655 ?
Cs1B Cs1B O2 117.0(3) 7_777 2_775 ?
Cs1B Cs1B O2 117.0(3) 7_777 3_565 ?
Cs1B Cs1B O2 117.0(3) 7_777 1_665 ?
Cl1 Cs1B O1 99.1(3) . 7_677 ?
Cl1 Cs1B O1 99.1(3) . 7_777 ?
Cl1 Cs1B O1 99.1(3) . 7_667 ?
O1 Cs1B O1 117.53(17) 7_777 7_667 ?
O1 Cs1B O1 117.53(17) 7_677 7_667 ?
O1 Cs1B O1 117.53(17) 7_677 7_777 ?
O2 Cs1B Cl1 63.0(3) 1_655 . ?
O2 Cs1B Cl1 63.0(3) 3_565 . ?
O2 Cs1B Cl1 63.0(3) 3_665 . ?
O2 Cs1B Cl1 63.0(3) 1_665 . ?
O2 Cs1B Cl1 63.0(3) 2_665 . ?
O2 Cs1B Cl1 63.0(3) 2_775 . ?
O2 Cs1B O1 90.15(10) 2_665 7_677 ?
O2 Cs1B O1 90.15(10) 3_665 7_667 ?
O2 Cs1B O1 90.15(10) 3_565 7_667 ?
O2 Cs1B O1 49.24(6) 3_565 7_677 ?
O2 Cs1B O1 49.24(6) 3_665 7_777 ?
O2 Cs1B O1 150.0(4) 1_655 7_677 ?
O2 Cs1B O1 150.0(4) 2_775 7_667 ?
O2 Cs1B O1 90.15(10) 2_775 7_677 ?
O2 Cs1B O1 90.15(10) 1_665 7_777 ?
O2 Cs1B O1 49.24(6) 1_665 7_677 ?
O2 Cs1B O1 49.24(5) 2_665 7_667 ?
O2 Cs1B O1 150.0(4) 3_665 7_677 ?
O2 Cs1B O1 49.24(6) 1_655 7_667 ?
O2 Cs1B O1 150.0(4) 2_665 7_777 ?
O2 Cs1B O1 150.0(4) 1_665 7_667 ?
O2 Cs1B O1 150.0(4) 3_565 7_777 ?
O2 Cs1B O1 49.24(6) 2_775 7_777 ?
O2 Cs1B O1 90.15(10) 1_655 7_777 ?
O2 Cs1B O2 101.0(4) 2_665 3_665 ?
O2 Cs1B O2 125.4(6) 2_665 2_775 ?
O2 Cs1B O2 101.0(4) 2_665 1_665 ?
O2 Cs1B O2 101.0(4) 1_665 3_665 ?
O2 Cs1B O2 125.4(6) 1_655 1_665 ?
O2 Cs1B O2 101.0(4) 3_565 2_775 ?
O2 Cs1B O2 60.68(19) 2_665 1_655 ?
O2 Cs1B O2 101.0(4) 1_655 2_775 ?
O2 Cs1B O2 60.68(19) 3_565 1_665 ?
O2 Cs1B O2 101.0(4) 3_565 1_655 ?
O2 Cs1B O2 45.08(14) 2_665 3_565 ?
O2 Cs1B O2 125.4(6) 3_565 3_665 ?
O2 Cs1B O2 45.08(14) 2_775 1_665 ?
O2 Cs1B O2 45.08(14) 1_655 3_665 ?
O2 Cs1B O2 60.68(19) 2_775 3_665 ?
Cs1A As1 Cs1A 108.0(3) 1_455 . ?
Cs1A As1 Cs1A 104.74(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.74(2) . 7_677 ?
Cs1A As1 Cs1A 101.0(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.2(5) 1_455 7_677 ?
Cs1A As1 Cs1A 6.2(5) . 7_777 ?
Cs1A As1 Cs1A 104.74(2) 1_445 7_677 ?
Cs1A As1 Cs1A 108.0(3) . 1_445 ?
Cs1A As1 Cs1A 104.74(3) 1_445 7_777 ?
Cs1A As1 Cs1A 108.0(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.18(18) 1_445 1_445 ?
Cs1B As1 Cs1A 110.7(3) . 1_455 ?
Cs1B As1 Cs1A 110.7(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.7(3) 1_445 1_455 ?
Cs1B As1 Cs1A 11.3(5) . 7_777 ?
Cs1B As1 Cs1A 110.7(3) 1_455 . ?
Cs1B As1 Cs1A 5.18(18) 1_455 1_455 ?
Cs1B As1 Cs1A 5.18(18) . . ?
Cs1B As1 Cs1A 107.82(11) 1_455 7_777 ?
Cs1B As1 Cs1A 107.82(11) . 7_677 ?
Cs1B As1 Cs1A 107.82(11) 1_445 7_777 ?
Cs1B As1 Cs1A 107.82(11) 1_445 7_677 ?
Cs1B As1 Cs1A 110.7(3) . 1_445 ?
Cs1B As1 Cs1A 110.7(3) 1_445 . ?
Cs1B As1 Cs1A 11.3(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.0(3) 1_455 1_445 ?
Cs1B As1 Cs1B 113.0(3) 1_455 . ?
Cs1B As1 Cs1B 113.0(3) . 1_445 ?
O1 As1 Cs1A 63.0(2) . 7_777 ?
O1 As1 Cs1A 69.1(3) . . ?
O1 As1 Cs1A 69.1(3) . 1_455 ?
O1 As1 Cs1A 63.0(2) . 7_677 ?
O1 As1 Cs1A 69.1(3) . 1_445 ?
O1 As1 Cs1B 74.3(3) . 1_445 ?
O1 As1 Cs1B 74.3(3) . . ?
O1 As1 Cs1B 74.3(3) . 1_455 ?
O1 As1 O2 110.51(6) . 3_565 ?
O1 As1 O2 110.51(6) . 2_665 ?
O1 As1 O2 110.51(6) . . ?
O2 As1 Cs1A 71.77(13) . 1_455 ?
O2 As1 Cs1A 75.05(13) 3_565 7_677 ?
O2 As1 Cs1A 71.77(13) 3_565 1_455 ?
O2 As1 Cs1A 179.6(3) 2_665 1_455 ?
O2 As1 Cs1A 173.5(2) 2_665 7_677 ?
O2 As1 Cs1A 71.77(14) 3_565 . ?
O2 As1 Cs1A 71.77(14) 2_665 . ?
O2 As1 Cs1A 179.6(3) . . ?
O2 As1 Cs1A 75.05(13) . 7_677 ?
O2 As1 Cs1A 179.6(3) 3_565 1_445 ?
O2 As1 Cs1A 71.77(14) 2_665 1_445 ?
O2 As1 Cs1A 173.5(2) . 7_777 ?
O2 As1 Cs1A 75.05(13) 2_665 7_777 ?
O2 As1 Cs1A 71.77(14) . 1_445 ?
O2 As1 Cs1A 75.05(13) 3_565 7_777 ?
O2 As1 Cs1B 69.13(16) 2_665 1_445 ?
O2 As1 Cs1B 69.13(16) 3_565 . ?
O2 As1 Cs1B 175.2(3) 3_565 1_445 ?
O2 As1 Cs1B 69.13(15) 3_565 1_455 ?
O2 As1 Cs1B 69.13(16) 2_665 . ?
O2 As1 Cs1B 69.13(16) . 1_455 ?
O2 As1 Cs1B 69.13(16) . 1_445 ?
O2 As1 Cs1B 175.2(3) 2_665 1_455 ?
O2 As1 Cs1B 175.2(3) . . ?
O2 As1 O2 108.42(6) 3_565 . ?
O2 As1 O2 108.42(6) . 2_665 ?
O2 As1 O2 108.42(6) 3_565 2_665 ?
Cs1B Cu1 Cs1A 107.3(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 4.97(18) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.3(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.8(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.8(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.8(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.3(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.1(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.3(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.1(3) . 7_676 ?
Cu2 Cu1 Cs1B 88.1(3) . 7_666 ?
Cu2 Cu1 Cs1B 147.1(3) . 7_776 ?
Cu2 Cu1 Cs1B 88.1(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.1(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.1(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.1(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.1(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.1(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.452(8) 3_565 . ?
Cu2 Cu1 Cu2 64.452(8) . 2_665 ?
Cu2 Cu1 Cu2 64.452(8) 3_565 2_665 ?
O1 Cu1 Cs1A 65.9(2) 1_554 7_676 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_666 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_776 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.993(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.994(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.993(5) 1_554 . ?
O1 Cu1 O2 99.50(5) 1_554 8_556 ?
O1 Cu1 O2 99.50(5) 1_554 7_566 ?
O1 Cu1 O2 99.50(5) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.4(2) 8_556 7_676 ?
O2 Cu1 Cs1A 67.49(9) 7_566 7_676 ?
O2 Cu1 Cs1A 67.49(9) 9_666 7_676 ?
O2 Cu1 Cs1B 170.4(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.4(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.68(11) 7_566 7_676 ?
O2 Cu1 Cs1B 65.68(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.68(11) 8_556 7_776 ?
O2 Cu1 Cs1B 170.4(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.68(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.68(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.68(11) 9_666 7_676 ?
O2 Cu1 Cu2 100.00(4) 7_566 2_665 ?
O2 Cu1 Cu2 100.00(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.50(4) 7_566 . ?
O2 Cu1 Cu2 42.50(4) 8_556 2_665 ?
O2 Cu1 Cu2 100.00(4) 9_666 . ?
O2 Cu1 Cu2 42.50(4) 9_666 3_565 ?
O2 Cu1 Cu2 100.00(4) 8_556 . ?
O2 Cu1 Cu2 100.00(4) 7_566 3_565 ?
O2 Cu1 Cu2 100.00(4) 9_666 2_665 ?
O2 Cu1 O2 117.33(3) 7_566 8_556 ?
O2 Cu1 O2 117.33(3) 9_666 7_566 ?
O2 Cu1 O2 117.33(3) 9_666 8_556 ?
O3 Cu1 Cs1A 114.1(2) . 7_676 ?
O3 Cu1 Cs1B 109.1(3) . 7_676 ?
O3 Cu1 Cs1B 109.1(3) . 7_776 ?
O3 Cu1 Cs1B 109.1(3) . 7_666 ?
O3 Cu1 Cu2 38.007(5) . . ?
O3 Cu1 Cu2 38.007(5) . 2_665 ?
O3 Cu1 Cu2 38.007(5) . 3_565 ?
O3 Cu1 O2 80.50(5) . 7_566 ?
O3 Cu1 O2 80.50(5) . 9_666 ?
O3 Cu1 O2 80.50(5) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 45.18(6) 7_566 . ?
O2 Cu2 Cu1 134.82(6) . . ?
O2 Cu2 Cu1 134.82(6) 7_566 7_566 ?
O2 Cu2 Cu1 45.18(6) . 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 38.39(6) . . ?
O3 Cu2 Cu1 38.39(6) 7_566 7_566 ?
O3 Cu2 Cu1 141.61(6) 7_566 . ?
O3 Cu2 Cu1 141.61(6) . 7_566 ?
O3 Cu2 O2 83.57(9) 7_566 . ?
O3 Cu2 O2 96.43(9) 7_566 7_566 ?
O3 Cu2 O2 83.57(9) . 7_566 ?
O3 Cu2 O2 96.43(9) . . ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 7.4(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.64(7) 7_677 7_777 ?
Cs1A O1 Cs1A 119.64(7) 7_677 7_667 ?
Cs1A O1 Cs1A 120.14(3) 7_677 . ?
Cs1A O1 Cs1A 120.14(2) 7_667 . ?
Cs1A O1 Cs1A 119.64(6) 7_777 7_667 ?
Cs1A O1 Cs1A 7.4(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.54(7) 1_455 1_445 ?
Cs1A O1 Cs1A 120.14(3) 7_777 1_455 ?
Cs1A O1 Cs1A 7.4(6) 7_777 . ?
Cs1A O1 Cs1A 120.14(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.54(7) 1_455 . ?
Cs1A O1 Cs1A 120.14(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.14(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.54(7) 1_445 . ?
Cs1A O1 Cs1B 120.22(4) . 7_667 ?
Cs1A O1 Cs1B 120.22(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.89(11) 7_777 7_667 ?
Cs1A O1 Cs1B 120.14(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.68(19) 7_667 7_667 ?
Cs1A O1 Cs1B 5.67(19) 1_455 1_455 ?
Cs1A O1 Cs1B 120.22(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.72(12) . 1_455 ?
Cs1A O1 Cs1B 13.1(6) . 7_777 ?
Cs1A O1 Cs1B 118.89(11) 7_677 7_777 ?
Cs1A O1 Cs1B 118.89(11) 7_677 7_667 ?
Cs1A O1 Cs1B 5.68(19) 7_777 7_777 ?
Cs1A O1 Cs1B 120.22(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.89(11) 7_667 7_777 ?
Cs1A O1 Cs1B 13.1(6) 1_445 7_667 ?
Cs1A O1 Cs1B 5.68(19) 7_677 7_677 ?
Cs1A O1 Cs1B 13.0(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.89(11) 7_777 7_677 ?
Cs1A O1 Cs1B 120.14(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.89(11) 7_667 7_677 ?
Cs1A O1 Cs1B 118.72(12) 1_445 1_455 ?
Cs1A O1 Cs1B 13.1(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.22(4) 1_445 7_677 ?
Cs1A O1 Cs1B 120.22(4) . 7_677 ?
Cs1B O1 Cs1B 117.53(18) 7_677 7_667 ?
Cs1B O1 Cs1B 120.88(7) 7_667 1_455 ?
Cs1B O1 Cs1B 18.7(6) 7_677 1_455 ?
Cs1B O1 Cs1B 117.53(17) 7_777 7_667 ?
Cs1B O1 Cs1B 120.88(7) 7_777 1_455 ?
Cs1B O1 Cs1B 117.53(18) 7_677 7_777 ?
As1 O1 Cs1A 86.1(3) . 1_445 ?
As1 O1 Cs1A 86.1(3) . 1_455 ?
As1 O1 Cs1A 86.1(3) . . ?
As1 O1 Cs1A 93.5(3) . 7_777 ?
As1 O1 Cs1A 93.5(3) . 7_677 ?
As1 O1 Cs1A 93.5(3) . 7_667 ?
As1 O1 Cs1B 80.4(3) . 1_455 ?
As1 O1 Cs1B 99.1(3) . 7_777 ?
As1 O1 Cs1B 99.1(3) . 7_677 ?
As1 O1 Cs1B 99.1(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 93.9(3) 1_556 . ?
Cu1 O1 Cs1A 93.9(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_677 ?
Cu1 O1 Cs1A 93.9(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.6(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.5(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.01(18) 1_455 1_455 ?
Cs1B O2 Cs1A 120.4(5) 1_445 1_455 ?
Cs1B O2 Cs1A 120.4(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.01(18) 1_445 1_445 ?
Cs1B O2 Cs1B 125.4(6) 1_455 1_445 ?
As1 O2 Cs1A 82.94(9) . 1_445 ?
As1 O2 Cs1A 82.94(9) . 1_455 ?
As1 O2 Cs1B 84.66(11) . 1_445 ?
As1 O2 Cs1B 84.66(11) . 1_455 ?
As1 O2 Cu1 150.00(10) . 7_566 ?
As1 O2 Cu2 117.68(10) . . ?
Cu1 O2 Cs1A 81.18(4) 7_566 1_455 ?
Cu1 O2 Cs1A 81.18(4) 7_566 1_445 ?
Cu1 O2 Cs1B 81.71(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.71(5) 7_566 1_455 ?
Cu2 O2 Cs1A 121.1(2) . 1_455 ?
Cu2 O2 Cs1A 121.1(2) . 1_445 ?
Cu2 O2 Cs1B 116.2(3) . 1_455 ?
Cu2 O2 Cs1B 116.2(3) . 1_445 ?
Cu2 O2 Cu1 92.32(8) . 7_566 ?
Cu2 O3 Cu1 103.60(6) 2_665 . ?
Cu2 O3 Cu1 103.60(6) 3_565 . ?
Cu2 O3 Cu1 103.60(6) . . ?
Cu2 O3 Cu2 114.65(5) 3_565 . ?
Cu2 O3 Cu2 114.65(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.65(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A -111.42(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.4(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -116.9(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 116.9(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.6(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.15(18) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.73(17) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.2(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.6(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.73(17) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.4(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -53.0(2) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.4(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.6(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.6(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.0(2) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -121.6(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.73(17) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.73(17) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.6(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -126.3(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 126.3(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -63.2(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.2(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.8(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.8(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.0 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.84(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.17(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.83(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.17(9) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.4(2) . . . 1_455 ?
O1 As1 O2 Cs1A -58.4(2) . . . 1_445 ?
O1 As1 O2 Cs1B 63.2(3) . . . 1_455 ?
O1 As1 O2 Cs1B -63.2(3) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.000(0) . . . . ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A -60.000(2) . . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . . ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 180.000(2) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(2) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A -60.000(2) . . . 1_455 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B 60.000(2) . . . 7_667 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(3) 3_565 . . 7_677 ?
O2 As1 O2 Cs1A 179.7(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 62.8(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.7(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -62.8(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.6(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.6(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 58.1(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -58.1(3) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.25(7) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.25(7) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.75(7) 2_665 . . . ?
O2 As1 O2 Cu2 58.75(7) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.000(0) 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.83(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.17(9) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.17(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.83(9) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.859
_oxdiff_exptl_absorpt_empirical_full_min 0.611
####################################################################### 
# 
# 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_aver-ascscl-t-rep_09_320_00
_database_code_depnum_ccdc_archive 'CCDC 2480034'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3102(2)
_cell_length_b                   6.3102(2)
_cell_length_c                   8.3903(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.33(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    320(1)
_cell_measurement_theta_max      41.5860
_cell_measurement_theta_min      2.4030
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.084
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0307
-7 2 -6 0.0448
-6 8 -5 0.0397
1 7 0 0.0392
5 4 3 0.0470
6 2 5 0.0476
7 -5 6 0.0488
6 -4 -8 0.0392
8 -7 0 0.0349
5 -5 9 0.0554
-1 -1 12 0.0502
1 1 -12 0.0493
-7 4 8 0.0439
-8 6 3 0.0457
7 1 -3 0.0373
8 -2 0 0.0407
3 4 -6 0.0475
-2 -5 7 0.0450
-7 0 3 0.0481
-9 3 -1 0.0472
0 -5 -9 0.0403
-3 7 7 0.0397
1 3 10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0031 -0.9973 -0.0030 0.0062 -0.1200 0.0486
-7.3768 1.7366 -5.8905 0.0082 -0.6004 -0.7996
-5.8249 7.6944 -5.1057 -0.0000 0.2786 -0.9604
1.1923 7.0340 0.4263 -0.0088 0.9679 -0.2513
4.5747 3.9620 3.2908 -0.0102 0.9723 0.2337
5.9484 1.9427 4.5096 -0.0100 0.8822 0.4709
7.4741 -4.8355 6.1892 -0.0051 0.2422 0.9702
6.2352 -4.1417 -8.2899 0.9678 0.0088 0.2514
8.3249 -6.8739 0.2640 0.4823 0.0023 0.8760
4.6239 -4.9026 9.2909 -0.3857 -0.0063 0.9226
-0.6927 -0.8134 11.6585 -0.8750 -0.0099 0.4841
0.9718 0.5823 -11.6439 0.8907 0.0100 -0.4544
-6.5733 4.4829 7.7564 -0.9501 -0.0085 -0.3119
-8.2080 6.4039 2.8891 -0.7006 -0.0049 -0.7135
6.9520 0.8369 -3.2623 0.6134 0.7446 0.2633
8.4652 -1.8745 -0.3372 0.5024 0.6081 0.6147
3.2183 4.2559 -6.3702 0.6109 0.7438 -0.2712
-1.5477 -5.2495 7.0871 -0.5644 -0.6882 0.4559
-7.2801 -0.3929 2.8089 -0.6015 -0.7299 -0.3249
-8.7474 3.2713 -1.3278 -0.4063 -0.4907 -0.7708
0.1642 -4.7518 -9.4035 0.7176 -0.6800 -0.1504
-3.1215 7.3283 6.6527 -0.6979 0.6598 -0.2787
1.1048 3.3904 10.0533 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.888
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      320(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0550916000
_diffrn_orient_matrix_UB_12      -0.0062110000
_diffrn_orient_matrix_UB_13      -0.0722103000
_diffrn_orient_matrix_UB_21      0.0989476000
_diffrn_orient_matrix_UB_22      0.1200129000
_diffrn_orient_matrix_UB_23      0.0134006000
_diffrn_orient_matrix_UB_31      0.0634244000
_diffrn_orient_matrix_UB_32      -0.0490209000
_diffrn_orient_matrix_UB_33      0.0418689000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                729
_reflns_number_total             802
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0286(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.123
_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)+(0.0183P)²+0.4869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.9716(19) 0.047(3) Uani 0.34(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.927(2) 0.0335(18) Uani 0.16(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80656(3) 0.01188(8) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22222(4) 0.01805(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03564(16) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0441(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0019(3) 0.0394(10) Uani 1 6 d S T P . .
O2 O 0.0455(4) 0.52274(18) 0.73641(19) 0.0391(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4474(2) 0.0121(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.48(3) 7_777 ?
Cs1A Cs1B 0.85(3) 7_777 ?
Cs1A O1 3.6500(10) 7_667 ?
Cs1A O1 3.6521(12) 1_665 ?
Cs1A O1 3.6520(12) 1_655 ?
Cs1A O1 3.6500(10) 7_677 ?
Cs1A O1 3.6500(10) 7_777 ?
Cs1A O1 3.6521(12) . ?
Cs1A O2 3.730(9) 3_665 ?
Cs1A O2 3.730(9) 1_665 ?
Cs1A O2 3.730(9) 2_665 ?
Cs1A O2 3.730(9) 1_655 ?
Cs1B Cs1A 0.85(3) 7_777 ?
Cs1B Cs1B 1.23(4) 7_777 ?
Cs1B Cl1 3.581(19) . ?
Cs1B O1 3.692(3) 7_677 ?
Cs1B O1 3.692(3) 7_777 ?
Cs1B O1 3.692(3) 7_667 ?
Cs1B O2 3.545(9) 2_775 ?
Cs1B O2 3.545(9) 3_665 ?
Cs1B O2 3.545(9) 1_665 ?
Cs1B O2 3.545(9) 3_565 ?
Cs1B O2 3.545(9) 2_665 ?
Cs1B O2 3.545(9) 1_655 ?
As1 Cs1A 3.897(6) 1_445 ?
As1 Cs1A 3.897(6) 1_455 ?
As1 Cs1A 4.091(7) 7_677 ?
As1 Cs1A 4.091(7) 7_777 ?
As1 Cs1B 3.780(5) 1_445 ?
As1 Cs1B 3.780(5) 1_455 ?
As1 O1 1.639(3) . ?
As1 O2 1.680(2) 3_565 ?
As1 O2 1.6795(19) . ?
As1 O2 1.6795(19) 2_665 ?
Cu1 Cs1A 3.990(7) 7_676 ?
Cu1 Cs1B 3.852(6) 7_776 ?
Cu1 Cs1B 3.852(6) 7_666 ?
Cu1 Cs1B 3.852(6) 7_676 ?
Cu1 Cu2 2.9580(3) . ?
Cu1 Cu2 2.9580(3) 3_565 ?
Cu1 Cu2 2.9580(3) 2_665 ?
Cu1 O1 1.849(3) 1_554 ?
Cu1 O2 2.099(2) 7_566 ?
Cu1 O2 2.099(2) 9_666 ?
Cu1 O2 2.099(2) 8_556 ?
Cu1 O3 1.889(2) . ?
Cu2 Cu1 2.9580(3) 7_566 ?
Cu2 O2 1.9990(16) 7_566 ?
Cu2 O2 1.9990(16) . ?
Cu2 O3 1.8743(5) . ?
Cu2 O3 1.8743(5) 7_566 ?
Cl1 Cs1A 3.957(16) 7_776 ?
Cl1 Cs1B 3.581(19) 7_776 ?
O1 Cs1A 3.6521(12) 1_455 ?
O1 Cs1A 3.6500(10) 7_677 ?
O1 Cs1A 3.6521(13) 1_445 ?
O1 Cs1A 3.6500(11) 7_667 ?
O1 Cs1A 3.6500(11) 7_777 ?
O1 Cs1B 3.692(3) 7_677 ?
O1 Cs1B 3.692(3) 7_667 ?
O1 Cs1B 3.697(3) 1_455 ?
O1 Cs1B 3.692(3) 7_777 ?
O1 Cu1 1.849(3) 1_556 ?
O2 Cs1A 3.730(9) 1_445 ?
O2 Cs1A 3.730(9) 1_455 ?
O2 Cs1B 3.545(9) 1_445 ?
O2 Cs1B 3.545(9) 1_455 ?
O2 Cu1 2.0991(19) 7_566 ?
O3 Cu2 1.8743(5) 3_565 ?
O3 Cu2 1.8743(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.000(12) 7_777 7_777 ?
Cs1A Cs1A O1 86.0(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.5(2) 7_777 7_667 ?
Cs1A Cs1A O1 86.5(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.0(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.5(2) 7_777 7_777 ?
Cs1A Cs1A O1 86.0(2) 7_777 . ?
Cs1A Cs1A O2 121.9(2) 7_777 1_665 ?
Cs1A Cs1A O2 121.9(2) 7_777 1_655 ?
Cs1A Cs1A O2 121.94(19) 7_777 2_665 ?
Cs1A Cs1A O2 121.9(2) 7_777 3_665 ?
Cs1B Cs1A O1 86.0(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.5(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.0(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.5(2) 7_777 7_667 ?
Cs1B Cs1A O1 86.0(2) 7_777 . ?
Cs1B Cs1A O1 86.5(3) 7_777 7_777 ?
Cs1B Cs1A O2 121.9(2) 7_777 2_665 ?
Cs1B Cs1A O2 121.9(2) 7_777 1_665 ?
Cs1B Cs1A O2 121.9(2) 7_777 3_665 ?
Cs1B Cs1A O2 121.9(2) 7_777 1_655 ?
O1 Cs1A O1 119.63(5) 7_677 7_777 ?
O1 Cs1A O1 59.860(19) 7_777 1_655 ?
O1 Cs1A O1 59.860(19) 7_677 . ?
O1 Cs1A O1 119.63(5) 7_777 7_667 ?
O1 Cs1A O1 119.52(6) 1_655 . ?
O1 Cs1A O1 59.860(19) 7_677 1_665 ?
O1 Cs1A O1 172.5(5) 7_677 1_655 ?
O1 Cs1A O1 59.861(19) 7_777 1_665 ?
O1 Cs1A O1 59.860(19) 7_667 1_655 ?
O1 Cs1A O1 172.5(5) 7_667 1_665 ?
O1 Cs1A O1 59.861(19) 7_667 . ?
O1 Cs1A O1 119.52(6) 1_655 1_665 ?
O1 Cs1A O1 172.5(5) 7_777 . ?
O1 Cs1A O1 119.52(6) . 1_665 ?
O1 Cs1A O1 119.63(5) 7_677 7_667 ?
O1 Cs1A O2 43.34(7) 1_665 1_665 ?
O1 Cs1A O2 95.93(14) . 1_665 ?
O1 Cs1A O2 43.34(7) 1_655 1_655 ?
O1 Cs1A O2 48.26(7) 7_677 1_665 ?
O1 Cs1A O2 88.04(12) 7_777 1_655 ?
O1 Cs1A O2 142.8(4) 7_667 1_665 ?
O1 Cs1A O2 137.3(3) 1_665 1_655 ?
O1 Cs1A O2 48.26(7) 7_777 3_665 ?
O1 Cs1A O2 142.8(4) 7_677 1_655 ?
O1 Cs1A O2 95.93(14) 1_655 2_665 ?
O1 Cs1A O2 48.26(7) 7_667 1_655 ?
O1 Cs1A O2 43.34(7) . 2_665 ?
O1 Cs1A O2 95.93(14) . 1_655 ?
O1 Cs1A O2 137.3(3) 1_665 2_665 ?
O1 Cs1A O2 95.93(14) 1_665 3_665 ?
O1 Cs1A O2 43.34(7) 1_655 3_665 ?
O1 Cs1A O2 137.3(3) . 3_665 ?
O1 Cs1A O2 88.04(12) 7_777 1_665 ?
O1 Cs1A O2 88.04(12) 7_677 2_665 ?
O1 Cs1A O2 137.3(3) 1_655 1_665 ?
O1 Cs1A O2 142.8(4) 7_777 2_665 ?
O1 Cs1A O2 142.8(4) 7_677 3_665 ?
O1 Cs1A O2 48.26(7) 7_667 2_665 ?
O1 Cs1A O2 88.04(12) 7_667 3_665 ?
O2 Cs1A O2 94.6(3) 3_665 2_665 ?
O2 Cs1A O2 94.6(3) 2_665 1_665 ?
O2 Cs1A O2 94.6(3) 3_665 1_665 ?
O2 Cs1A O2 42.85(12) 3_665 1_655 ?
O2 Cs1A O2 57.46(16) 2_665 1_655 ?
O2 Cs1A O2 115.6(4) 1_655 1_665 ?
Cs1A Cs1B Cs1B 0.000(8) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(11) 7_777 . ?
Cs1A Cs1B O1 80.7(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.7(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.7(3) 7_777 7_667 ?
Cs1A Cs1B O2 116.8(3) 7_777 2_775 ?
Cs1A Cs1B O2 116.8(3) 7_777 1_655 ?
Cs1A Cs1B O2 116.8(3) 7_777 3_665 ?
Cs1A Cs1B O2 116.8(3) 7_777 2_665 ?
Cs1A Cs1B O2 116.8(3) 7_777 1_665 ?
Cs1A Cs1B O2 116.8(3) 7_777 3_565 ?
Cs1B Cs1B Cl1 180.0 7_777 . ?
Cs1B Cs1B O1 80.7(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.7(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.7(3) 7_777 7_677 ?
Cs1B Cs1B O2 116.8(3) 7_777 3_665 ?
Cs1B Cs1B O2 116.8(3) 7_777 3_565 ?
Cs1B Cs1B O2 116.8(3) 7_777 1_655 ?
Cs1B Cs1B O2 116.8(3) 7_777 1_665 ?
Cs1B Cs1B O2 116.8(3) 7_777 2_665 ?
Cs1B Cs1B O2 116.8(3) 7_777 2_775 ?
Cl1 Cs1B O1 99.3(3) . 7_677 ?
Cl1 Cs1B O1 99.3(3) . 7_777 ?
Cl1 Cs1B O1 99.3(3) . 7_667 ?
O1 Cs1B O1 117.43(16) 7_777 7_667 ?
O1 Cs1B O1 117.43(16) 7_677 7_667 ?
O1 Cs1B O1 117.43(16) 7_677 7_777 ?
O2 Cs1B Cl1 63.2(3) 1_655 . ?
O2 Cs1B Cl1 63.2(3) 2_665 . ?
O2 Cs1B Cl1 63.2(3) 3_565 . ?
O2 Cs1B Cl1 63.2(3) 2_775 . ?
O2 Cs1B Cl1 63.2(3) 3_665 . ?
O2 Cs1B Cl1 63.2(3) 1_665 . ?
O2 Cs1B O1 150.2(3) 3_665 7_677 ?
O2 Cs1B O1 90.22(9) 3_565 7_667 ?
O2 Cs1B O1 49.24(5) 2_665 7_667 ?
O2 Cs1B O1 90.22(9) 2_665 7_677 ?
O2 Cs1B O1 150.2(3) 3_565 7_777 ?
O2 Cs1B O1 150.2(3) 1_655 7_677 ?
O2 Cs1B O1 150.2(3) 1_665 7_667 ?
O2 Cs1B O1 49.24(5) 1_665 7_677 ?
O2 Cs1B O1 49.24(5) 2_775 7_777 ?
O2 Cs1B O1 90.22(9) 2_775 7_677 ?
O2 Cs1B O1 90.22(9) 3_665 7_667 ?
O2 Cs1B O1 49.24(5) 3_565 7_677 ?
O2 Cs1B O1 49.24(5) 1_655 7_667 ?
O2 Cs1B O1 49.24(5) 3_665 7_777 ?
O2 Cs1B O1 150.2(3) 2_775 7_667 ?
O2 Cs1B O1 150.2(3) 2_665 7_777 ?
O2 Cs1B O1 90.22(9) 1_665 7_777 ?
O2 Cs1B O1 90.22(9) 1_655 7_777 ?
O2 Cs1B O2 125.7(6) 3_665 3_565 ?
O2 Cs1B O2 101.3(3) 3_665 1_665 ?
O2 Cs1B O2 60.75(18) 3_665 2_775 ?
O2 Cs1B O2 101.3(3) 2_775 3_565 ?
O2 Cs1B O2 101.3(3) 1_655 2_775 ?
O2 Cs1B O2 101.3(3) 2_665 1_665 ?
O2 Cs1B O2 45.19(13) 3_665 1_655 ?
O2 Cs1B O2 125.7(6) 1_655 1_665 ?
O2 Cs1B O2 125.7(6) 2_665 2_775 ?
O2 Cs1B O2 60.75(18) 2_665 1_655 ?
O2 Cs1B O2 101.3(3) 3_665 2_665 ?
O2 Cs1B O2 45.19(13) 2_665 3_565 ?
O2 Cs1B O2 45.19(13) 1_665 2_775 ?
O2 Cs1B O2 101.3(3) 1_655 3_565 ?
O2 Cs1B O2 60.75(18) 1_665 3_565 ?
Cs1A As1 Cs1A 108.1(2) 1_455 1_445 ?
Cs1A As1 Cs1A 104.75(2) 1_455 7_777 ?
Cs1A As1 Cs1A 104.75(2) 1_445 7_677 ?
Cs1A As1 Cs1A 100.9(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.3(4) 1_455 7_677 ?
Cs1A As1 Cs1A 104.75(3) 1_445 7_777 ?
Cs1A As1 Cs1A 104.75(2) . 7_677 ?
Cs1A As1 Cs1A 108.1(2) 1_445 . ?
Cs1A As1 Cs1A 6.3(4) . 7_777 ?
Cs1A As1 Cs1A 108.1(2) 1_455 . ?
Cs1B As1 Cs1A 5.32(14) . . ?
Cs1B As1 Cs1A 110.8(2) 1_445 1_455 ?
Cs1B As1 Cs1A 110.8(2) 1_455 . ?
Cs1B As1 Cs1A 110.8(2) . 1_455 ?
Cs1B As1 Cs1A 107.91(10) 1_445 7_777 ?
Cs1B As1 Cs1A 110.8(2) 1_455 1_445 ?
Cs1B As1 Cs1A 5.32(14) 1_455 1_455 ?
Cs1B As1 Cs1A 5.32(14) 1_445 1_445 ?
Cs1B As1 Cs1A 107.91(9) 1_455 7_777 ?
Cs1B As1 Cs1A 107.91(9) 1_445 7_677 ?
Cs1B As1 Cs1A 11.6(5) . 7_777 ?
Cs1B As1 Cs1A 107.91(9) . 7_677 ?
Cs1B As1 Cs1A 110.8(2) 1_445 . ?
Cs1B As1 Cs1A 110.8(2) . 1_445 ?
Cs1B As1 Cs1A 11.6(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.1(2) 1_455 . ?
Cs1B As1 Cs1B 113.1(2) 1_455 1_445 ?
Cs1B As1 Cs1B 113.1(2) 1_445 . ?
O1 As1 Cs1A 62.9(2) . 7_777 ?
O1 As1 Cs1A 69.2(2) . 1_445 ?
O1 As1 Cs1A 69.2(2) . 1_455 ?
O1 As1 Cs1A 62.9(2) . 7_677 ?
O1 As1 Cs1A 69.2(2) . . ?
O1 As1 Cs1B 74.5(3) . . ?
O1 As1 Cs1B 74.5(3) . 1_445 ?
O1 As1 Cs1B 74.5(3) . 1_455 ?
O1 As1 O2 110.52(6) . . ?
O1 As1 O2 110.52(6) . 2_665 ?
O1 As1 O2 110.52(6) . 3_565 ?
O2 As1 Cs1A 71.74(12) 3_565 1_455 ?
O2 As1 Cs1A 75.08(12) . 7_677 ?
O2 As1 Cs1A 71.74(12) . 1_455 ?
O2 As1 Cs1A 179.7(2) 2_665 1_455 ?
O2 As1 Cs1A 173.4(2) 2_665 7_677 ?
O2 As1 Cs1A 71.74(12) . 1_445 ?
O2 As1 Cs1A 71.74(12) 2_665 1_445 ?
O2 As1 Cs1A 179.7(2) 3_565 1_445 ?
O2 As1 Cs1A 75.08(12) 3_565 7_677 ?
O2 As1 Cs1A 179.7(2) . . ?
O2 As1 Cs1A 71.75(12) 2_665 . ?
O2 As1 Cs1A 75.08(12) 3_565 7_777 ?
O2 As1 Cs1A 75.08(12) 2_665 7_777 ?
O2 As1 Cs1A 71.75(12) 3_565 . ?
O2 As1 Cs1A 173.4(2) . 7_777 ?
O2 As1 Cs1B 69.04(15) 2_665 . ?
O2 As1 Cs1B 69.04(15) . 1_445 ?
O2 As1 Cs1B 175.0(3) . . ?
O2 As1 Cs1B 69.04(14) . 1_455 ?
O2 As1 Cs1B 69.04(15) 2_665 1_445 ?
O2 As1 Cs1B 69.04(14) 3_565 1_455 ?
O2 As1 Cs1B 69.04(15) 3_565 . ?
O2 As1 Cs1B 175.0(3) 2_665 1_455 ?
O2 As1 Cs1B 175.0(3) 3_565 1_445 ?
O2 As1 O2 108.41(6) . 3_565 ?
O2 As1 O2 108.41(6) 3_565 2_665 ?
O2 As1 O2 108.41(6) . 2_665 ?
Cs1B Cu1 Cs1A 107.4(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 5.10(14) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.4(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 110.0(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 110.0(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 110.0(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.29(18) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.1(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.29(18) . 7_676 ?
Cu2 Cu1 Cs1B 88.0(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.0(2) . 7_666 ?
Cu2 Cu1 Cs1B 147.0(3) . 7_776 ?
Cu2 Cu1 Cs1B 88.0(2) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.0(2) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.0(2) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.0(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.0(2) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.0(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.459(7) 3_565 . ?
Cu2 Cu1 Cu2 64.459(7) . 2_665 ?
Cu2 Cu1 Cu2 64.459(7) 3_565 2_665 ?
O1 Cu1 Cs1A 65.9(2) 1_554 7_676 ?
O1 Cu1 Cs1B 71.1(3) 1_554 7_666 ?
O1 Cu1 Cs1B 71.1(3) 1_554 7_776 ?
O1 Cu1 Cs1B 71.0(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.989(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.990(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.989(5) 1_554 . ?
O1 Cu1 O2 99.52(4) 1_554 8_556 ?
O1 Cu1 O2 99.52(4) 1_554 7_566 ?
O1 Cu1 O2 99.52(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.5(2) 8_556 7_676 ?
O2 Cu1 Cs1A 67.49(8) 7_566 7_676 ?
O2 Cu1 Cs1A 67.49(8) 9_666 7_676 ?
O2 Cu1 Cs1B 170.6(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.6(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.63(10) 7_566 7_676 ?
O2 Cu1 Cs1B 65.63(10) 9_666 7_776 ?
O2 Cu1 Cs1B 65.63(10) 8_556 7_776 ?
O2 Cu1 Cs1B 170.6(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.63(10) 8_556 7_666 ?
O2 Cu1 Cs1B 65.63(10) 7_566 7_666 ?
O2 Cu1 Cs1B 65.63(10) 9_666 7_676 ?
O2 Cu1 Cu2 99.98(4) 7_566 2_665 ?
O2 Cu1 Cu2 99.98(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.47(4) 7_566 . ?
O2 Cu1 Cu2 42.47(4) 8_556 2_665 ?
O2 Cu1 Cu2 99.98(4) 9_666 . ?
O2 Cu1 Cu2 42.47(4) 9_666 3_565 ?
O2 Cu1 Cu2 99.98(4) 8_556 . ?
O2 Cu1 Cu2 99.98(4) 7_566 3_565 ?
O2 Cu1 Cu2 99.98(4) 9_666 2_665 ?
O2 Cu1 O2 117.32(2) 7_566 8_556 ?
O2 Cu1 O2 117.32(2) 9_666 7_566 ?
O2 Cu1 O2 117.32(2) 9_666 8_556 ?
O3 Cu1 Cs1A 114.1(2) . 7_676 ?
O3 Cu1 Cs1B 108.9(3) . 7_676 ?
O3 Cu1 Cs1B 108.9(3) . 7_776 ?
O3 Cu1 Cs1B 108.9(3) . 7_666 ?
O3 Cu1 Cu2 38.011(5) . . ?
O3 Cu1 Cu2 38.011(5) . 2_665 ?
O3 Cu1 Cu2 38.011(5) . 3_565 ?
O3 Cu1 O2 80.48(4) . 7_566 ?
O3 Cu1 O2 80.48(4) . 9_666 ?
O3 Cu1 O2 80.48(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 134.85(6) . . ?
O2 Cu2 Cu1 45.15(6) 7_566 . ?
O2 Cu2 Cu1 45.15(6) . 7_566 ?
O2 Cu2 Cu1 134.85(6) 7_566 7_566 ?
O2 Cu2 O2 180.0 7_566 . ?
O3 Cu2 Cu1 38.37(6) . . ?
O3 Cu2 Cu1 38.37(6) 7_566 7_566 ?
O3 Cu2 Cu1 141.63(6) 7_566 . ?
O3 Cu2 Cu1 141.63(6) . 7_566 ?
O3 Cu2 O2 96.47(8) 7_566 7_566 ?
O3 Cu2 O2 83.53(8) 7_566 . ?
O3 Cu2 O2 96.47(8) . . ?
O3 Cu2 O2 83.53(8) . 7_566 ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1B 180.0 7_776 . ?
Cs1A O1 Cs1A 120.14(2) 7_667 . ?
Cs1A O1 Cs1A 119.63(6) 7_677 7_777 ?
Cs1A O1 Cs1A 119.63(6) 7_677 7_667 ?
Cs1A O1 Cs1A 120.14(3) 7_677 1_445 ?
Cs1A O1 Cs1A 7.5(5) 7_667 1_445 ?
Cs1A O1 Cs1A 119.63(6) 7_777 7_667 ?
Cs1A O1 Cs1A 7.5(5) 7_677 1_455 ?
Cs1A O1 Cs1A 119.52(7) 1_455 . ?
Cs1A O1 Cs1A 120.14(2) 7_777 1_455 ?
Cs1A O1 Cs1A 120.14(2) 7_777 1_445 ?
Cs1A O1 Cs1A 120.14(2) 7_667 1_455 ?
Cs1A O1 Cs1A 119.52(7) 1_455 1_445 ?
Cs1A O1 Cs1A 120.14(2) 7_677 . ?
Cs1A O1 Cs1A 7.5(5) 7_777 . ?
Cs1A O1 Cs1A 119.52(6) . 1_445 ?
Cs1A O1 Cs1B 13.3(5) 1_445 7_667 ?
Cs1A O1 Cs1B 13.3(5) . 7_777 ?
Cs1A O1 Cs1B 118.85(10) 7_777 7_667 ?
Cs1A O1 Cs1B 120.14(3) 7_777 1_455 ?
Cs1A O1 Cs1B 5.82(15) 7_667 7_667 ?
Cs1A O1 Cs1B 5.81(15) 1_455 1_455 ?
Cs1A O1 Cs1B 120.23(3) 1_455 7_777 ?
Cs1A O1 Cs1B 118.66(11) 1_445 1_455 ?
Cs1A O1 Cs1B 120.23(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.85(11) 7_677 7_777 ?
Cs1A O1 Cs1B 118.85(11) 7_677 7_667 ?
Cs1A O1 Cs1B 5.82(15) 7_777 7_777 ?
Cs1A O1 Cs1B 120.23(3) 1_455 7_667 ?
Cs1A O1 Cs1B 118.85(10) 7_667 7_777 ?
Cs1A O1 Cs1B 120.23(4) . 7_667 ?
Cs1A O1 Cs1B 5.82(15) 7_677 7_677 ?
Cs1A O1 Cs1B 13.3(5) 7_677 1_455 ?
Cs1A O1 Cs1B 118.85(10) 7_777 7_677 ?
Cs1A O1 Cs1B 120.14(3) 7_667 1_455 ?
Cs1A O1 Cs1B 118.85(11) 7_667 7_677 ?
Cs1A O1 Cs1B 118.66(11) . 1_455 ?
Cs1A O1 Cs1B 13.3(5) 1_455 7_677 ?
Cs1A O1 Cs1B 120.23(3) . 7_677 ?
Cs1A O1 Cs1B 120.23(3) 1_445 7_677 ?
Cs1B O1 Cs1B 117.43(17) 7_677 7_667 ?
Cs1B O1 Cs1B 120.92(6) 7_667 1_455 ?
Cs1B O1 Cs1B 19.1(6) 7_677 1_455 ?
Cs1B O1 Cs1B 117.43(16) 7_777 7_667 ?
Cs1B O1 Cs1B 120.92(6) 7_777 1_455 ?
Cs1B O1 Cs1B 117.43(17) 7_677 7_777 ?
As1 O1 Cs1A 86.0(3) . . ?
As1 O1 Cs1A 86.0(3) . 1_455 ?
As1 O1 Cs1A 86.0(3) . 1_445 ?
As1 O1 Cs1A 93.5(3) . 7_777 ?
As1 O1 Cs1A 93.5(3) . 7_677 ?
As1 O1 Cs1A 93.5(3) . 7_667 ?
As1 O1 Cs1B 80.2(3) . 1_455 ?
As1 O1 Cs1B 99.3(3) . 7_777 ?
As1 O1 Cs1B 99.3(3) . 7_677 ?
As1 O1 Cs1B 99.3(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 94.0(3) 1_556 1_445 ?
Cu1 O1 Cs1A 94.0(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_677 ?
Cu1 O1 Cs1A 94.0(3) 1_556 . ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.8(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.7(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.7(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.7(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.6(4) 1_445 1_455 ?
Cs1B O2 Cs1A 5.15(14) 1_445 1_445 ?
Cs1B O2 Cs1A 120.6(5) 1_455 1_445 ?
Cs1B O2 Cs1A 120.6(5) 1_445 1_455 ?
Cs1B O2 Cs1A 5.15(14) 1_455 1_455 ?
Cs1B O2 Cs1B 125.7(6) 1_445 1_455 ?
As1 O2 Cs1A 82.94(8) . 1_455 ?
As1 O2 Cs1A 82.94(8) . 1_445 ?
As1 O2 Cs1B 84.70(11) . 1_455 ?
As1 O2 Cs1B 84.70(10) . 1_445 ?
As1 O2 Cu1 149.97(9) . 7_566 ?
As1 O2 Cu2 117.66(10) . . ?
Cu1 O2 Cs1A 81.19(4) 7_566 1_445 ?
Cu1 O2 Cs1A 81.19(4) 7_566 1_455 ?
Cu1 O2 Cs1B 81.74(5) 7_566 1_455 ?
Cu1 O2 Cs1B 81.74(5) 7_566 1_445 ?
Cu2 O2 Cs1A 121.1(2) . 1_445 ?
Cu2 O2 Cs1A 121.1(2) . 1_455 ?
Cu2 O2 Cs1B 116.0(3) . 1_445 ?
Cu2 O2 Cs1B 116.0(3) . 1_455 ?
Cu2 O2 Cu1 92.38(8) . 7_566 ?
Cu2 O3 Cu1 103.62(6) 2_665 . ?
Cu2 O3 Cu1 103.62(6) 3_565 . ?
Cu2 O3 Cu1 103.62(6) . . ?
Cu2 O3 Cu2 114.64(5) 3_565 . ?
Cu2 O3 Cu2 114.64(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.64(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(2) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(2) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(0) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(2) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(2) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O2 Cs1A 5.5(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -111.43(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 117.0(4) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1A -117.0(4) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.87(13) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.4(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.8(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.29(14) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.87(13) 1_455 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.8(4) 1_455 . . 1_445 ?
Cs1A As1 O2 Cu1 -58.5(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -52.95(18) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.5(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.5(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.5(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.05(18) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(2) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(0) 1_445 . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(0) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(2) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(2) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(2) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O2 Cs1A -4.87(13) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A -121.8(4) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.8(4) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.87(13) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1B 126.7(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -126.7(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cu1 -63.3(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.3(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.7(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.7(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.0 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.81(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.19(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.81(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.19(9) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A -58.5(2) . . . 1_445 ?
O1 As1 O2 Cs1A 58.5(2) . . . 1_455 ?
O1 As1 O2 Cs1B -63.3(3) . . . 1_445 ?
O1 As1 O2 Cs1B 63.3(3) . . . 1_455 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A -60.000(2) . . . 7_677 ?
O2 As1 O1 Cs1A 179.999(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A -60.001(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 59.999(2) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 180.000(2) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 179.999(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A -60.001(1) 3_565 . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.000(2) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 59.999(2) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(2) . . . 1_455 ?
O2 As1 O1 Cs1B 179.999(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 59.999(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -60.001(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 59.999(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O2 Cs1A 62.8(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A 179.7(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A -62.8(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1A -179.7(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -57.9(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 57.9(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -175.4(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 175.4(3) 3_565 . . 1_445 ?
O2 As1 O2 Cu1 -121.26(7) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.26(7) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.74(7) 2_665 . . . ?
O2 As1 O2 Cu2 58.74(7) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.000(1) 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(0) 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.000(0) 8_556 . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu2 112.19(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.81(9) . . . 2_665 ?
O2 Cu2 O3 Cu2 -67.81(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.18(9) 7_566 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.924
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# 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_aver-ascscl-t-rep_06_350_00
_database_code_depnum_ccdc_archive 'CCDC 2480036'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3142(2)
_cell_length_b                   6.3142(2)
_cell_length_c                   8.3879(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.61(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    350(1)
_cell_measurement_theta_max      41.5860
_cell_measurement_theta_min      2.4060
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.066
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0307
-7 2 -6 0.0448
-6 8 -5 0.0397
1 7 0 0.0392
5 4 3 0.0470
6 2 5 0.0476
7 -5 6 0.0488
6 -4 -8 0.0392
8 -7 0 0.0349
5 -5 9 0.0554
-1 -1 12 0.0502
1 1 -12 0.0493
-7 4 8 0.0439
-8 6 3 0.0457
7 1 -3 0.0373
8 -2 0 0.0407
3 4 -6 0.0475
-2 -5 7 0.0450
-7 0 3 0.0481
-9 3 -1 0.0472
0 -5 -9 0.0403
-3 7 7 0.0397
1 3 10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0020 -0.9984 -0.0019 0.0062 -0.1200 0.0486
-7.3767 1.7266 -5.8911 0.0082 -0.6004 -0.7996
-5.8317 7.6933 -5.1131 -0.0000 0.2786 -0.9604
1.1843 7.0436 0.4185 -0.0088 0.9679 -0.2513
4.5692 3.9737 3.2857 -0.0102 0.9723 0.2337
5.9447 1.9544 4.5064 -0.0100 0.8822 0.4709
7.4774 -4.8287 6.1932 -0.0051 0.2422 0.9702
6.2439 -4.1458 -8.2831 0.9678 0.0088 0.2514
8.3331 -6.8728 0.2717 0.4823 0.0023 0.8760
4.6257 -4.8966 9.2942 -0.3857 -0.0063 0.9226
-0.6970 -0.8067 11.6565 -0.8750 -0.0099 0.4841
0.9763 0.5756 -11.6417 0.8907 0.0100 -0.4544
-6.5822 4.4867 7.7495 -0.9501 -0.0085 -0.3119
-8.2171 6.4046 2.8812 -0.7006 -0.0049 -0.7135
6.9530 0.8428 -3.2623 0.6134 0.7446 0.2633
8.4681 -1.8680 -0.3349 0.5024 0.6081 0.6147
3.2165 4.2595 -6.3733 0.6109 0.7438 -0.2712
-1.5450 -5.2520 7.0911 -0.5644 -0.6882 0.4559
-7.2815 -0.3990 2.8085 -0.6015 -0.7299 -0.3249
-8.7512 3.2649 -1.3313 -0.4063 -0.4907 -0.7708
0.1736 -4.7638 -9.3959 0.7176 -0.6800 -0.1504
-3.1329 7.3381 6.6429 -0.6979 0.6598 -0.2787
1.0966 3.4027 10.0472 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15858
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.875
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      350(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0550955000
_diffrn_orient_matrix_UB_12      -0.0062218000
_diffrn_orient_matrix_UB_13      -0.0721993000
_diffrn_orient_matrix_UB_21      0.0988140000
_diffrn_orient_matrix_UB_22      0.1200022000
_diffrn_orient_matrix_UB_23      0.0133609000
_diffrn_orient_matrix_UB_31      0.0634702000
_diffrn_orient_matrix_UB_32      -0.0488475000
_diffrn_orient_matrix_UB_33      0.0419420000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                713
_reflns_number_total             802
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.488
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0288(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.073
_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)+(0.0179P)²+0.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.973(2) 0.050(3) Uani 0.32(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.929(2) 0.0375(17) Uani 0.18(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80661(3) 0.01267(7) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22211(4) 0.01940(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03458(15) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0486(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0018(3) 0.0417(10) Uani 1 6 d S T P . .
O2 O 0.0458(4) 0.52288(18) 0.73647(18) 0.0391(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4474(2) 0.0127(3) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.45(3) 7_777 ?
Cs1A Cs1B 0.83(3) 7_777 ?
Cs1A O1 3.6517(10) 7_667 ?
Cs1A O1 3.6535(11) 1_665 ?
Cs1A O1 3.6535(11) 1_655 ?
Cs1A O1 3.6516(10) 7_677 ?
Cs1A O1 3.6517(10) 7_777 ?
Cs1A O1 3.6535(11) . ?
Cs1A O2 3.737(9) 2_665 ?
Cs1A O2 3.737(9) 2_775 ?
Cs1A O2 3.737(9) 3_565 ?
Cs1A O2 3.737(9) 1_655 ?
Cs1B Cs1A 0.83(3) 7_777 ?
Cs1B Cs1B 1.20(4) 7_777 ?
Cs1B Cl1 3.59(2) . ?
Cs1B O1 3.692(3) 7_677 ?
Cs1B O1 3.692(3) 7_777 ?
Cs1B O1 3.692(3) 7_667 ?
Cs1B O2 3.553(9) 1_665 ?
Cs1B O2 3.553(9) 2_665 ?
Cs1B O2 3.553(9) 2_775 ?
Cs1B O2 3.553(9) 3_665 ?
Cs1B O2 3.553(9) 3_565 ?
Cs1B O2 3.553(9) 1_655 ?
As1 Cs1A 3.903(6) 1_445 ?
As1 Cs1A 3.903(6) 1_455 ?
As1 Cs1A 4.088(7) 7_677 ?
As1 Cs1A 4.088(8) 7_777 ?
As1 Cs1B 3.786(5) 1_445 ?
As1 Cs1B 3.786(5) 1_455 ?
As1 O1 1.637(3) . ?
As1 O2 1.6790(19) . ?
As1 O2 1.6790(19) 3_565 ?
As1 O2 1.6790(19) 2_665 ?
Cu1 Cs1A 3.996(7) 7_676 ?
Cu1 Cs1B 3.858(6) 7_776 ?
Cu1 Cs1B 3.858(6) 7_666 ?
Cu1 Cs1B 3.858(6) 7_676 ?
Cu1 Cu2 2.9590(3) . ?
Cu1 Cu2 2.9590(3) 3_565 ?
Cu1 Cu2 2.9590(3) 2_665 ?
Cu1 O1 1.848(3) 1_554 ?
Cu1 O2 2.1019(19) 7_566 ?
Cu1 O2 2.1019(19) 9_666 ?
Cu1 O2 2.1019(19) 8_556 ?
Cu1 O3 1.889(2) . ?
Cu2 Cu1 2.9590(3) 7_566 ?
Cu2 O2 1.9992(15) . ?
Cu2 O2 1.9992(15) 7_566 ?
Cu2 O3 1.8755(5) . ?
Cu2 O3 1.8754(5) 7_566 ?
Cl1 Cs1A 3.967(16) 7_776 ?
Cl1 Cs1B 3.59(2) 7_776 ?
O1 Cs1A 3.6535(11) 1_455 ?
O1 Cs1A 3.6517(10) 7_677 ?
O1 Cs1A 3.6535(12) 1_445 ?
O1 Cs1A 3.6517(11) 7_667 ?
O1 Cs1A 3.6517(11) 7_777 ?
O1 Cs1B 3.692(3) 7_677 ?
O1 Cs1B 3.692(3) 7_667 ?
O1 Cs1B 3.697(3) 1_455 ?
O1 Cs1B 3.692(3) 7_777 ?
O1 Cu1 1.848(3) 1_556 ?
O2 Cs1A 3.737(9) 1_455 ?
O2 Cs1A 3.737(9) 1_445 ?
O2 Cs1B 3.553(9) 1_455 ?
O2 Cs1B 3.553(9) 1_445 ?
O2 Cu1 2.1019(19) 7_566 ?
O3 Cu2 1.8755(5) 3_565 ?
O3 Cu2 1.8755(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.000(12) 7_777 7_777 ?
Cs1A Cs1A O1 86.2(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.7(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.7(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.2(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.7(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.2(3) 7_777 . ?
Cs1A Cs1A O2 122.06(19) 7_777 2_775 ?
Cs1A Cs1A O2 122.1(2) 7_777 1_655 ?
Cs1A Cs1A O2 122.1(2) 7_777 3_565 ?
Cs1A Cs1A O2 122.06(19) 7_777 2_665 ?
Cs1B Cs1A O1 86.2(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.7(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.2(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.7(3) 7_777 7_667 ?
Cs1B Cs1A O1 86.2(3) 7_777 . ?
Cs1B Cs1A O1 86.7(3) 7_777 7_777 ?
Cs1B Cs1A O2 122.1(2) 7_777 3_565 ?
Cs1B Cs1A O2 122.1(2) 7_777 2_775 ?
Cs1B Cs1A O2 122.1(2) 7_777 2_665 ?
Cs1B Cs1A O2 122.1(2) 7_777 1_655 ?
O1 Cs1A O1 119.67(5) 7_677 7_777 ?
O1 Cs1A O1 59.874(19) 7_777 1_655 ?
O1 Cs1A O1 59.874(19) 7_677 . ?
O1 Cs1A O1 119.67(5) 7_777 7_667 ?
O1 Cs1A O1 119.57(6) 1_655 . ?
O1 Cs1A O1 59.874(19) 7_677 1_665 ?
O1 Cs1A O1 172.9(5) 7_677 1_655 ?
O1 Cs1A O1 59.874(19) 7_777 1_665 ?
O1 Cs1A O1 59.874(19) 7_667 1_655 ?
O1 Cs1A O1 172.9(5) 7_667 1_665 ?
O1 Cs1A O1 59.874(19) 7_667 . ?
O1 Cs1A O1 119.57(6) 1_655 1_665 ?
O1 Cs1A O1 172.9(5) 7_777 . ?
O1 Cs1A O1 119.56(6) . 1_665 ?
O1 Cs1A O1 119.67(5) 7_677 7_667 ?
O1 Cs1A O2 43.26(7) 1_665 2_775 ?
O1 Cs1A O2 137.0(3) . 2_775 ?
O1 Cs1A O2 43.26(7) 1_655 1_655 ?
O1 Cs1A O2 87.93(12) 7_677 2_775 ?
O1 Cs1A O2 87.93(12) 7_777 1_655 ?
O1 Cs1A O2 142.6(4) 7_667 2_775 ?
O1 Cs1A O2 137.0(3) 1_665 1_655 ?
O1 Cs1A O2 142.6(4) 7_777 2_665 ?
O1 Cs1A O2 142.6(4) 7_677 1_655 ?
O1 Cs1A O2 137.0(3) 1_655 3_565 ?
O1 Cs1A O2 48.22(7) 7_667 1_655 ?
O1 Cs1A O2 43.26(7) . 3_565 ?
O1 Cs1A O2 95.85(14) . 1_655 ?
O1 Cs1A O2 95.85(14) 1_665 3_565 ?
O1 Cs1A O2 137.0(3) 1_665 2_665 ?
O1 Cs1A O2 95.85(14) 1_655 2_665 ?
O1 Cs1A O2 43.26(7) . 2_665 ?
O1 Cs1A O2 48.23(7) 7_777 2_775 ?
O1 Cs1A O2 48.22(7) 7_677 3_565 ?
O1 Cs1A O2 95.85(14) 1_655 2_775 ?
O1 Cs1A O2 142.6(4) 7_777 3_565 ?
O1 Cs1A O2 87.93(12) 7_677 2_665 ?
O1 Cs1A O2 87.94(12) 7_667 3_565 ?
O1 Cs1A O2 48.23(7) 7_667 2_665 ?
O2 Cs1A O2 42.75(12) 2_665 3_565 ?
O2 Cs1A O2 94.4(3) 3_565 2_775 ?
O2 Cs1A O2 115.3(4) 2_665 2_775 ?
O2 Cs1A O2 57.43(16) 2_665 1_655 ?
O2 Cs1A O2 94.4(3) 3_565 1_655 ?
O2 Cs1A O2 94.4(3) 1_655 2_775 ?
Cs1A Cs1B Cs1B 0.000(14) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(11) 7_777 . ?
Cs1A Cs1B O1 80.9(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.9(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.9(3) 7_777 7_667 ?
Cs1A Cs1B O2 117.0(3) 7_777 1_665 ?
Cs1A Cs1B O2 117.0(3) 7_777 1_655 ?
Cs1A Cs1B O2 117.0(3) 7_777 2_665 ?
Cs1A Cs1B O2 117.0(3) 7_777 3_565 ?
Cs1A Cs1B O2 117.0(3) 7_777 2_775 ?
Cs1A Cs1B O2 117.0(3) 7_777 3_665 ?
Cs1B Cs1B Cl1 180.0 7_777 . ?
Cs1B Cs1B O1 80.9(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.9(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.9(3) 7_777 7_677 ?
Cs1B Cs1B O2 117.0(3) 7_777 2_665 ?
Cs1B Cs1B O2 117.0(3) 7_777 3_665 ?
Cs1B Cs1B O2 117.0(3) 7_777 1_655 ?
Cs1B Cs1B O2 117.0(3) 7_777 2_775 ?
Cs1B Cs1B O2 117.0(3) 7_777 3_565 ?
Cs1B Cs1B O2 117.0(3) 7_777 1_665 ?
Cl1 Cs1B O1 99.1(3) . 7_677 ?
Cl1 Cs1B O1 99.1(3) . 7_777 ?
Cl1 Cs1B O1 99.1(3) . 7_667 ?
O1 Cs1B O1 117.54(16) 7_777 7_667 ?
O1 Cs1B O1 117.54(16) 7_677 7_667 ?
O1 Cs1B O1 117.54(16) 7_677 7_777 ?
O2 Cs1B Cl1 63.0(3) 1_655 . ?
O2 Cs1B Cl1 63.0(3) 3_565 . ?
O2 Cs1B Cl1 63.0(3) 3_665 . ?
O2 Cs1B Cl1 63.0(3) 1_665 . ?
O2 Cs1B Cl1 63.0(3) 2_665 . ?
O2 Cs1B Cl1 63.0(3) 2_775 . ?
O2 Cs1B O1 90.13(9) 2_665 7_677 ?
O2 Cs1B O1 90.13(9) 3_665 7_667 ?
O2 Cs1B O1 90.13(9) 3_565 7_667 ?
O2 Cs1B O1 49.21(5) 3_565 7_677 ?
O2 Cs1B O1 49.21(5) 3_665 7_777 ?
O2 Cs1B O1 150.0(3) 1_655 7_677 ?
O2 Cs1B O1 150.0(3) 2_775 7_667 ?
O2 Cs1B O1 90.13(9) 2_775 7_677 ?
O2 Cs1B O1 90.13(10) 1_665 7_777 ?
O2 Cs1B O1 49.21(5) 1_665 7_677 ?
O2 Cs1B O1 49.21(5) 2_665 7_667 ?
O2 Cs1B O1 150.0(3) 3_665 7_677 ?
O2 Cs1B O1 49.21(5) 1_655 7_667 ?
O2 Cs1B O1 150.0(3) 2_665 7_777 ?
O2 Cs1B O1 150.0(3) 1_665 7_667 ?
O2 Cs1B O1 150.0(3) 3_565 7_777 ?
O2 Cs1B O1 49.21(5) 2_775 7_777 ?
O2 Cs1B O1 90.13(10) 1_655 7_777 ?
O2 Cs1B O2 101.0(3) 2_665 3_665 ?
O2 Cs1B O2 125.4(6) 2_665 2_775 ?
O2 Cs1B O2 101.0(3) 2_665 1_665 ?
O2 Cs1B O2 101.0(3) 1_665 3_665 ?
O2 Cs1B O2 125.4(6) 1_655 1_665 ?
O2 Cs1B O2 101.0(3) 3_565 2_775 ?
O2 Cs1B O2 60.70(18) 2_665 1_655 ?
O2 Cs1B O2 101.0(3) 1_655 2_775 ?
O2 Cs1B O2 60.70(18) 3_565 1_665 ?
O2 Cs1B O2 101.0(3) 3_565 1_655 ?
O2 Cs1B O2 45.07(13) 2_665 3_565 ?
O2 Cs1B O2 125.4(6) 3_565 3_665 ?
O2 Cs1B O2 45.07(13) 2_775 1_665 ?
O2 Cs1B O2 45.07(13) 1_655 3_665 ?
O2 Cs1B O2 60.70(18) 2_775 3_665 ?
Cs1A As1 Cs1A 108.0(2) 1_455 . ?
Cs1A As1 Cs1A 104.76(2) 1_455 7_777 ?
Cs1A As1 Cs1A 104.76(2) . 7_677 ?
Cs1A As1 Cs1A 101.1(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.0(4) 1_455 7_677 ?
Cs1A As1 Cs1A 6.0(4) . 7_777 ?
Cs1A As1 Cs1A 104.76(2) 1_445 7_677 ?
Cs1A As1 Cs1A 108.0(2) . 1_445 ?
Cs1A As1 Cs1A 104.76(2) 1_445 7_777 ?
Cs1A As1 Cs1A 108.0(2) 1_455 1_445 ?
Cs1B As1 Cs1A 5.27(15) 1_445 1_445 ?
Cs1B As1 Cs1A 110.7(2) . 1_455 ?
Cs1B As1 Cs1A 110.7(2) 1_455 1_445 ?
Cs1B As1 Cs1A 110.7(2) 1_445 1_455 ?
Cs1B As1 Cs1A 11.2(5) . 7_777 ?
Cs1B As1 Cs1A 110.7(2) 1_455 . ?
Cs1B As1 Cs1A 5.27(15) 1_455 1_455 ?
Cs1B As1 Cs1A 5.27(15) . . ?
Cs1B As1 Cs1A 107.89(10) 1_455 7_777 ?
Cs1B As1 Cs1A 107.89(9) . 7_677 ?
Cs1B As1 Cs1A 107.89(10) 1_445 7_777 ?
Cs1B As1 Cs1A 107.89(9) 1_445 7_677 ?
Cs1B As1 Cs1A 110.7(2) . 1_445 ?
Cs1B As1 Cs1A 110.7(2) 1_445 . ?
Cs1B As1 Cs1A 11.2(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.0(2) 1_455 1_445 ?
Cs1B As1 Cs1B 113.0(2) 1_455 . ?
Cs1B As1 Cs1B 113.0(2) . 1_445 ?
O1 As1 Cs1A 63.1(2) . 7_777 ?
O1 As1 Cs1A 69.1(2) . . ?
O1 As1 Cs1A 69.1(2) . 1_455 ?
O1 As1 Cs1A 63.1(2) . 7_677 ?
O1 As1 Cs1A 69.1(2) . 1_445 ?
O1 As1 Cs1B 74.3(3) . 1_445 ?
O1 As1 Cs1B 74.3(3) . . ?
O1 As1 Cs1B 74.3(3) . 1_455 ?
O1 As1 O2 110.51(5) . 3_565 ?
O1 As1 O2 110.51(5) . 2_665 ?
O1 As1 O2 110.51(5) . . ?
O2 As1 Cs1A 71.81(12) . 1_455 ?
O2 As1 Cs1A 74.98(12) 3_565 7_677 ?
O2 As1 Cs1A 71.81(12) 3_565 1_455 ?
O2 As1 Cs1A 179.6(2) 2_665 1_455 ?
O2 As1 Cs1A 173.6(2) 2_665 7_677 ?
O2 As1 Cs1A 71.81(12) 3_565 . ?
O2 As1 Cs1A 71.81(12) 2_665 . ?
O2 As1 Cs1A 179.6(2) . . ?
O2 As1 Cs1A 74.98(12) . 7_677 ?
O2 As1 Cs1A 179.6(2) 3_565 1_445 ?
O2 As1 Cs1A 71.81(12) 2_665 1_445 ?
O2 As1 Cs1A 173.6(2) . 7_777 ?
O2 As1 Cs1A 74.98(12) 2_665 7_777 ?
O2 As1 Cs1A 71.81(12) . 1_445 ?
O2 As1 Cs1A 74.98(12) 3_565 7_777 ?
O2 As1 Cs1B 69.13(15) 2_665 1_445 ?
O2 As1 Cs1B 69.13(15) 3_565 . ?
O2 As1 Cs1B 175.2(3) 3_565 1_445 ?
O2 As1 Cs1B 69.13(14) 3_565 1_455 ?
O2 As1 Cs1B 69.13(15) 2_665 . ?
O2 As1 Cs1B 69.13(14) . 1_455 ?
O2 As1 Cs1B 69.13(15) . 1_445 ?
O2 As1 Cs1B 175.2(3) 2_665 1_455 ?
O2 As1 Cs1B 175.2(3) . . ?
O2 As1 O2 108.41(6) 3_565 . ?
O2 As1 O2 108.41(6) . 2_665 ?
O2 As1 O2 108.41(6) 3_565 2_665 ?
Cs1B Cu1 Cs1A 107.3(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 5.05(14) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.3(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.8(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.8(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.8(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.38(18) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.2(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.38(18) . 7_676 ?
Cu2 Cu1 Cs1B 88.1(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.1(2) . 7_666 ?
Cu2 Cu1 Cs1B 147.1(3) . 7_776 ?
Cu2 Cu1 Cs1B 88.1(2) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.1(2) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.1(2) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.1(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.1(2) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.1(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.481(7) 3_565 . ?
Cu2 Cu1 Cu2 64.481(7) . 2_665 ?
Cu2 Cu1 Cu2 64.481(7) 3_565 2_665 ?
O1 Cu1 Cs1A 65.8(2) 1_554 7_676 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_666 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_776 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.975(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.976(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.975(5) 1_554 . ?
O1 Cu1 O2 99.51(4) 1_554 8_556 ?
O1 Cu1 O2 99.51(4) 1_554 7_566 ?
O1 Cu1 O2 99.51(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.3(2) 8_556 7_676 ?
O2 Cu1 Cs1A 67.53(9) 7_566 7_676 ?
O2 Cu1 Cs1A 67.53(8) 9_666 7_676 ?
O2 Cu1 Cs1B 170.4(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.4(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.68(10) 7_566 7_676 ?
O2 Cu1 Cs1B 65.68(10) 9_666 7_776 ?
O2 Cu1 Cs1B 65.68(10) 8_556 7_776 ?
O2 Cu1 Cs1B 170.4(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.68(10) 8_556 7_666 ?
O2 Cu1 Cs1B 65.68(10) 7_566 7_666 ?
O2 Cu1 Cs1B 65.68(10) 9_666 7_676 ?
O2 Cu1 Cu2 100.00(4) 7_566 2_665 ?
O2 Cu1 Cu2 100.00(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.46(4) 7_566 . ?
O2 Cu1 Cu2 42.46(4) 8_556 2_665 ?
O2 Cu1 Cu2 100.00(4) 9_666 . ?
O2 Cu1 Cu2 42.46(4) 9_666 3_565 ?
O2 Cu1 Cu2 100.00(4) 8_556 . ?
O2 Cu1 Cu2 100.00(4) 7_566 3_565 ?
O2 Cu1 Cu2 100.00(4) 9_666 2_665 ?
O2 Cu1 O2 117.32(2) 7_566 8_556 ?
O2 Cu1 O2 117.32(2) 9_666 7_566 ?
O2 Cu1 O2 117.32(2) 9_666 8_556 ?
O3 Cu1 Cs1A 114.2(2) . 7_676 ?
O3 Cu1 Cs1B 109.1(3) . 7_676 ?
O3 Cu1 Cs1B 109.1(3) . 7_776 ?
O3 Cu1 Cs1B 109.1(3) . 7_666 ?
O3 Cu1 Cu2 38.025(5) . . ?
O3 Cu1 Cu2 38.025(5) . 2_665 ?
O3 Cu1 Cu2 38.025(5) . 3_565 ?
O3 Cu1 O2 80.49(4) . 7_566 ?
O3 Cu1 O2 80.49(4) . 9_666 ?
O3 Cu1 O2 80.49(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 . 7_566 ?
O2 Cu2 Cu1 134.79(6) 7_566 7_566 ?
O2 Cu2 Cu1 45.21(6) . 7_566 ?
O2 Cu2 Cu1 45.21(6) 7_566 . ?
O2 Cu2 Cu1 134.79(6) . . ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 141.64(6) . 7_566 ?
O3 Cu2 Cu1 141.64(6) 7_566 . ?
O3 Cu2 Cu1 38.36(6) 7_566 7_566 ?
O3 Cu2 Cu1 38.36(6) . . ?
O3 Cu2 O2 83.58(8) 7_566 . ?
O3 Cu2 O2 96.42(8) 7_566 7_566 ?
O3 Cu2 O2 83.57(8) . 7_566 ?
O3 Cu2 O2 96.43(8) . . ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 7.1(5) 7_667 1_445 ?
Cs1A O1 Cs1A 119.67(6) 7_677 7_777 ?
Cs1A O1 Cs1A 119.67(6) 7_677 7_667 ?
Cs1A O1 Cs1A 120.13(2) 7_677 . ?
Cs1A O1 Cs1A 120.13(2) 7_667 . ?
Cs1A O1 Cs1A 119.67(5) 7_777 7_667 ?
Cs1A O1 Cs1A 7.1(5) 7_677 1_455 ?
Cs1A O1 Cs1A 119.57(7) 1_455 1_445 ?
Cs1A O1 Cs1A 120.13(2) 7_777 1_455 ?
Cs1A O1 Cs1A 7.1(5) 7_777 . ?
Cs1A O1 Cs1A 120.13(2) 7_667 1_455 ?
Cs1A O1 Cs1A 119.57(6) 1_455 . ?
Cs1A O1 Cs1A 120.13(2) 7_677 1_445 ?
Cs1A O1 Cs1A 120.126(19) 7_777 1_445 ?
Cs1A O1 Cs1A 119.57(6) 1_445 . ?
Cs1A O1 Cs1B 120.21(3) . 7_667 ?
Cs1A O1 Cs1B 120.21(3) 1_445 7_777 ?
Cs1A O1 Cs1B 118.93(10) 7_777 7_667 ?
Cs1A O1 Cs1B 120.12(3) 7_777 1_455 ?
Cs1A O1 Cs1B 5.78(15) 7_667 7_667 ?
Cs1A O1 Cs1B 5.77(15) 1_455 1_455 ?
Cs1A O1 Cs1B 120.21(3) 1_455 7_777 ?
Cs1A O1 Cs1B 118.75(11) . 1_455 ?
Cs1A O1 Cs1B 12.9(5) . 7_777 ?
Cs1A O1 Cs1B 118.93(10) 7_677 7_777 ?
Cs1A O1 Cs1B 118.93(10) 7_677 7_667 ?
Cs1A O1 Cs1B 5.78(15) 7_777 7_777 ?
Cs1A O1 Cs1B 120.21(3) 1_455 7_667 ?
Cs1A O1 Cs1B 118.93(10) 7_667 7_777 ?
Cs1A O1 Cs1B 12.9(5) 1_445 7_667 ?
Cs1A O1 Cs1B 5.78(15) 7_677 7_677 ?
Cs1A O1 Cs1B 12.9(5) 7_677 1_455 ?
Cs1A O1 Cs1B 118.93(10) 7_777 7_677 ?
Cs1A O1 Cs1B 120.12(3) 7_667 1_455 ?
Cs1A O1 Cs1B 118.93(10) 7_667 7_677 ?
Cs1A O1 Cs1B 118.75(11) 1_445 1_455 ?
Cs1A O1 Cs1B 12.9(5) 1_455 7_677 ?
Cs1A O1 Cs1B 120.21(3) 1_445 7_677 ?
Cs1A O1 Cs1B 120.21(3) . 7_677 ?
Cs1B O1 Cs1B 117.54(17) 7_677 7_667 ?
Cs1B O1 Cs1B 120.87(6) 7_667 1_455 ?
Cs1B O1 Cs1B 18.7(6) 7_677 1_455 ?
Cs1B O1 Cs1B 117.54(16) 7_777 7_667 ?
Cs1B O1 Cs1B 120.87(6) 7_777 1_455 ?
Cs1B O1 Cs1B 117.54(16) 7_677 7_777 ?
As1 O1 Cs1A 86.2(3) . 1_445 ?
As1 O1 Cs1A 86.2(3) . 1_455 ?
As1 O1 Cs1A 86.2(3) . . ?
As1 O1 Cs1A 93.3(3) . 7_777 ?
As1 O1 Cs1A 93.3(3) . 7_677 ?
As1 O1 Cs1A 93.3(3) . 7_667 ?
As1 O1 Cs1B 80.4(3) . 1_455 ?
As1 O1 Cs1B 99.1(3) . 7_777 ?
As1 O1 Cs1B 99.1(3) . 7_677 ?
As1 O1 Cs1B 99.1(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 93.8(3) 1_556 . ?
Cu1 O1 Cs1A 93.8(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.7(3) 1_556 7_677 ?
Cu1 O1 Cs1A 93.8(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.7(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.7(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.6(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.3(4) 1_455 1_445 ?
Cs1B O2 Cs1A 5.09(15) 1_455 1_455 ?
Cs1B O2 Cs1A 120.4(5) 1_445 1_455 ?
Cs1B O2 Cs1A 120.4(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.09(15) 1_445 1_445 ?
Cs1B O2 Cs1B 125.4(6) 1_455 1_445 ?
As1 O2 Cs1A 82.92(8) . 1_445 ?
As1 O2 Cs1A 82.92(8) . 1_455 ?
As1 O2 Cs1B 84.67(10) . 1_445 ?
As1 O2 Cs1B 84.67(11) . 1_455 ?
As1 O2 Cu1 149.97(9) . 7_566 ?
As1 O2 Cu2 117.70(9) . . ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_455 ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_445 ?
Cu1 O2 Cs1B 81.70(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.70(5) 7_566 1_455 ?
Cu2 O2 Cs1A 121.2(2) . 1_455 ?
Cu2 O2 Cs1A 121.2(2) . 1_445 ?
Cu2 O2 Cs1B 116.2(3) . 1_455 ?
Cu2 O2 Cs1B 116.2(3) . 1_445 ?
Cu2 O2 Cu1 92.33(7) . 7_566 ?
Cu2 O3 Cu1 103.62(6) 2_665 . ?
Cu2 O3 Cu1 103.62(6) 3_565 . ?
Cu2 O3 Cu1 103.62(6) . . ?
Cu2 O3 Cu2 114.64(5) 3_565 . ?
Cu2 O3 Cu2 114.64(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.64(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(2) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(2) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(0) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(2) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A -111.46(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.3(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -116.7(4) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 116.7(4) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.5(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.27(15) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.81(14) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.1(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.5(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.81(14) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.4(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -53.10(18) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.4(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.6(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.6(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 126.90(18) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(2) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(0) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(0) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(2) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(2) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -121.5(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.81(14) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.81(14) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.5(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -126.3(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 126.3(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -63.2(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.2(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.8(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.8(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.000(0) 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 112.18(9) . . . 3_565 ?
Cu1 Cu2 O3 Cu2 67.82(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 -112.18(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 -67.82(9) 7_566 . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.4(2) . . . 1_455 ?
O1 As1 O2 Cs1A -58.4(2) . . . 1_445 ?
O1 As1 O2 Cs1B 63.2(3) . . . 1_455 ?
O1 As1 O2 Cs1B -63.2(3) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A 60.000(2) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A -60.000(2) . . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . . ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 180.000(2) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(2) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A -60.000(2) . . . 1_455 ?
O2 As1 O1 Cs1A 60.000(2) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(2) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(3) 3_565 . . 7_677 ?
O2 As1 O2 Cs1A 179.6(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 62.9(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.6(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -62.9(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.6(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.6(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 58.1(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -58.1(3) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.25(6) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.25(6) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.75(6) 2_665 . . . ?
O2 As1 O2 Cu2 58.75(6) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.000(0) 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.000(0) 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(0) 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.82(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.18(9) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.18(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.82(9) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.983
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# 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_aver-ascscl-t-rep_11_300_00
_database_code_depnum_ccdc_archive 'CCDC 2480035'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3088(2)
_cell_length_b                   6.3088(2)
_cell_length_c                   8.3911(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.23(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9186
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      41.6720
_cell_measurement_theta_min      2.4030
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.090
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0307
7 -2 -6 0.0448
6 -8 -5 0.0397
-1 -7 0 0.0392
-5 -4 3 0.0470
-6 -2 5 0.0476
-7 5 6 0.0488
-6 4 -8 0.0392
-8 7 0 0.0349
-5 5 9 0.0554
1 1 12 0.0502
-1 -1 -12 0.0493
7 -4 8 0.0439
8 -6 3 0.0457
-7 -1 -3 0.0373
-8 2 0 0.0407
-3 -4 -6 0.0475
2 5 7 0.0450
7 0 3 0.0481
9 -3 -1 0.0472
0 5 -9 0.0403
3 -7 7 0.0397
-1 -3 10 0.0481
1 1 0 0.0343

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0034 0.9968 -0.0042 0.0062 -0.1200 0.0486
7.3784 -1.7404 -5.8875 0.0082 -0.6004 -0.7996
5.8243 -7.6946 -5.0959 -0.0000 0.2786 -0.9604
-1.1946 -7.0302 0.4345 -0.0088 0.9679 -0.2513
-4.5771 -3.9575 3.2949 -0.0102 0.9723 0.2337
-5.9506 -1.9382 4.5111 -0.0100 0.8822 0.4709
-7.4748 4.8380 6.1826 -0.0051 0.2422 0.9702
-6.2298 4.1378 -8.2980 0.9678 0.0088 0.2514
-8.3223 6.8730 0.2536 0.4823 0.0023 0.8760
-4.6261 4.9056 9.2856 -0.3857 -0.0063 0.9226
0.6878 0.8180 11.6599 -0.8750 -0.0099 0.4841
-0.9668 -0.5870 -11.6457 0.8907 0.0100 -0.4544
6.5681 -4.4791 7.7650 -0.9501 -0.0085 -0.3119
8.2042 -6.4017 2.8995 -0.7006 -0.0049 -0.7135
-6.9504 -0.8361 -3.2638 0.6134 0.7446 0.2633
-8.4639 1.8758 -0.3418 0.5024 0.6081 0.6147
-3.2166 -4.2559 -6.3672 0.6109 0.7438 -0.2712
1.5462 5.2497 7.0826 -0.5644 -0.6882 0.4559
7.2786 0.3920 2.8109 -0.6015 -0.7299 -0.3249
8.7464 -3.2727 -1.3218 -0.4063 -0.4907 -0.7708
-0.1586 4.7454 -9.4110 0.7176 -0.6800 -0.1504
3.1161 -7.3227 6.6636 -0.6979 0.6598 -0.2787
-1.1102 -3.3841 10.0590 -0.6861 0.6509 0.3248
1.0009 0.9995 -0.0008 -0.0489 -0.2191 -0.0144

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15821
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.893
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0550742000
_diffrn_orient_matrix_UB_12      0.0061453000
_diffrn_orient_matrix_UB_13      -0.0722234000
_diffrn_orient_matrix_UB_21      -0.0989897000
_diffrn_orient_matrix_UB_22      -0.1200221000
_diffrn_orient_matrix_UB_23      0.0134082000
_diffrn_orient_matrix_UB_31      -0.0634268000
_diffrn_orient_matrix_UB_32      0.0491139000
_diffrn_orient_matrix_UB_33      0.0418115000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                726
_reflns_number_total             801
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0287(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+0.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Cs1A Cs 1.0000 1.0000 0.973(2) 0.046(4) Uani 0.33(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.931(3) 0.0341(19) Uani 0.17(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80655(4) 0.01187(8) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22226(5) 0.01746(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03737(18) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0420(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0020(3) 0.0386(10) Uani 1 6 d S T P . .
O2 O 0.0454(4) 0.52271(19) 0.7365(2) 0.0403(7) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4477(3) 0.0118(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.45(4) 7_777 ?
Cs1A Cs1B 0.81(4) 7_777 ?
Cs1A O1 3.6484(11) 7_667 ?
Cs1A O1 3.6504(13) 1_665 ?
Cs1A O1 3.6504(13) 1_655 ?
Cs1A O1 3.6483(11) 7_677 ?
Cs1A O1 3.6484(11) 7_777 ?
Cs1A O1 3.6504(13) . ?
Cs1A O2 3.736(10) 3_565 ?
Cs1A O2 3.736(10) 2_665 ?
Cs1A O2 3.736(10) 1_655 ?
Cs1A O2 3.736(10) 2_775 ?
Cs1B Cs1A 0.81(4) 7_777 ?
Cs1B Cs1B 1.16(4) 7_777 ?
Cs1B Cl1 3.61(2) . ?
Cs1B O1 3.686(3) 7_677 ?
Cs1B O1 3.686(3) 7_777 ?
Cs1B O1 3.686(3) 7_667 ?
Cs1B O2 3.559(10) 1_665 ?
Cs1B O2 3.559(10) 3_565 ?
Cs1B O2 3.559(10) 2_665 ?
Cs1B O2 3.559(10) 3_665 ?
Cs1B O2 3.559(10) 1_655 ?
Cs1B O2 3.559(10) 2_775 ?
As1 Cs1A 3.901(7) 1_445 ?
As1 Cs1A 3.901(7) 1_455 ?
As1 Cs1A 4.085(9) 7_677 ?
As1 Cs1A 4.085(9) 7_777 ?
As1 Cs1B 3.788(6) 1_445 ?
As1 Cs1B 3.788(6) 1_455 ?
As1 O1 1.640(3) . ?
As1 O2 1.679(2) 3_565 ?
As1 O2 1.679(2) . ?
As1 O2 1.679(2) 2_665 ?
Cu1 Cs1A 3.994(8) 7_676 ?
Cu1 Cs1B 3.862(7) 7_776 ?
Cu1 Cs1B 3.862(7) 7_666 ?
Cu1 Cs1B 3.862(7) 7_676 ?
Cu1 Cu2 2.9577(3) . ?
Cu1 Cu2 2.9577(3) 3_565 ?
Cu1 Cu2 2.9577(3) 2_665 ?
Cu1 O1 1.849(3) 1_554 ?
Cu1 O2 2.098(2) 7_566 ?
Cu1 O2 2.098(2) 9_666 ?
Cu1 O2 2.098(2) 8_556 ?
Cu1 O3 1.892(2) . ?
Cu2 Cu1 2.9577(3) 7_566 ?
Cu2 O2 1.9998(17) 7_566 ?
Cu2 O2 1.9999(17) . ?
Cu2 O3 1.8733(5) . ?
Cu2 O3 1.8733(5) 7_566 ?
Cl1 Cs1A 3.970(19) 7_776 ?
Cl1 Cs1B 3.61(2) 7_776 ?
O1 Cs1A 3.6504(13) 1_455 ?
O1 Cs1A 3.6484(11) 7_677 ?
O1 Cs1A 3.6504(14) 1_445 ?
O1 Cs1A 3.6484(12) 7_667 ?
O1 Cs1A 3.6484(12) 7_777 ?
O1 Cs1B 3.686(3) 7_677 ?
O1 Cs1B 3.686(4) 7_667 ?
O1 Cs1B 3.691(4) 1_455 ?
O1 Cs1B 3.686(4) 7_777 ?
O1 Cu1 1.849(3) 1_556 ?
O2 Cs1A 3.736(10) 1_455 ?
O2 Cs1A 3.736(10) 1_445 ?
O2 Cs1B 3.559(10) 1_455 ?
O2 Cs1B 3.559(10) 1_445 ?
O2 Cu1 2.098(2) 7_566 ?
O3 Cu2 1.8733(5) 3_565 ?
O3 Cu2 1.8733(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.000(16) 7_777 7_777 ?
Cs1A Cs1A O1 86.2(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.7(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.7(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.2(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.7(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.2(3) 7_777 . ?
Cs1A Cs1A O2 122.1(2) 7_777 2_665 ?
Cs1A Cs1A O2 122.1(2) 7_777 2_775 ?
Cs1A Cs1A O2 122.1(2) 7_777 1_655 ?
Cs1A Cs1A O2 122.1(2) 7_777 3_565 ?
Cs1B Cs1A O1 86.2(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.7(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.2(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.7(3) 7_777 7_667 ?
Cs1B Cs1A O1 86.2(3) 7_777 . ?
Cs1B Cs1A O1 86.7(3) 7_777 7_777 ?
Cs1B Cs1A O2 122.1(2) 7_777 1_655 ?
Cs1B Cs1A O2 122.1(2) 7_777 2_665 ?
Cs1B Cs1A O2 122.1(2) 7_777 3_565 ?
Cs1B Cs1A O2 122.1(3) 7_777 2_775 ?
O1 Cs1A O1 119.68(6) 7_677 7_777 ?
O1 Cs1A O1 59.88(2) 7_777 1_655 ?
O1 Cs1A O1 59.88(2) 7_677 . ?
O1 Cs1A O1 119.67(6) 7_777 7_667 ?
O1 Cs1A O1 119.57(7) 1_655 . ?
O1 Cs1A O1 59.88(2) 7_677 1_665 ?
O1 Cs1A O1 172.9(6) 7_677 1_655 ?
O1 Cs1A O1 59.88(2) 7_777 1_665 ?
O1 Cs1A O1 59.88(2) 7_667 1_655 ?
O1 Cs1A O1 172.9(6) 7_667 1_665 ?
O1 Cs1A O1 59.88(2) 7_667 . ?
O1 Cs1A O1 119.57(7) 1_655 1_665 ?
O1 Cs1A O1 172.9(6) 7_777 . ?
O1 Cs1A O1 119.57(7) . 1_665 ?
O1 Cs1A O1 119.68(6) 7_677 7_667 ?
O1 Cs1A O2 137.0(4) 1_665 2_665 ?
O1 Cs1A O2 43.32(8) . 2_665 ?
O1 Cs1A O2 95.83(16) 1_655 2_775 ?
O1 Cs1A O2 87.94(14) 7_677 2_665 ?
O1 Cs1A O2 48.20(8) 7_777 2_775 ?
O1 Cs1A O2 48.20(8) 7_667 2_665 ?
O1 Cs1A O2 43.32(8) 1_665 2_775 ?
O1 Cs1A O2 142.5(4) 7_777 3_565 ?
O1 Cs1A O2 87.94(14) 7_677 2_775 ?
O1 Cs1A O2 43.32(8) 1_655 1_655 ?
O1 Cs1A O2 142.5(4) 7_667 2_775 ?
O1 Cs1A O2 95.83(16) . 1_655 ?
O1 Cs1A O2 137.0(4) . 2_775 ?
O1 Cs1A O2 137.0(4) 1_665 1_655 ?
O1 Cs1A O2 95.83(16) 1_665 3_565 ?
O1 Cs1A O2 137.0(4) 1_655 3_565 ?
O1 Cs1A O2 43.32(8) . 3_565 ?
O1 Cs1A O2 142.5(4) 7_777 2_665 ?
O1 Cs1A O2 142.5(4) 7_677 1_655 ?
O1 Cs1A O2 95.83(16) 1_655 2_665 ?
O1 Cs1A O2 87.94(14) 7_777 1_655 ?
O1 Cs1A O2 48.20(8) 7_677 3_565 ?
O1 Cs1A O2 48.20(8) 7_667 1_655 ?
O1 Cs1A O2 87.94(14) 7_667 3_565 ?
O2 Cs1A O2 94.4(3) 3_565 1_655 ?
O2 Cs1A O2 57.33(18) 1_655 2_665 ?
O2 Cs1A O2 42.78(14) 3_565 2_665 ?
O2 Cs1A O2 94.4(3) 3_565 2_775 ?
O2 Cs1A O2 94.4(3) 1_655 2_775 ?
O2 Cs1A O2 115.2(5) 2_775 2_665 ?
Cs1A Cs1B Cs1B 0.000(17) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(13) 7_777 . ?
Cs1A Cs1B O1 81.2(3) 7_777 7_677 ?
Cs1A Cs1B O1 81.2(4) 7_777 7_777 ?
Cs1A Cs1B O1 81.2(3) 7_777 7_667 ?
Cs1A Cs1B O2 117.2(3) 7_777 1_665 ?
Cs1A Cs1B O2 117.2(3) 7_777 2_775 ?
Cs1A Cs1B O2 117.2(3) 7_777 3_565 ?
Cs1A Cs1B O2 117.2(3) 7_777 1_655 ?
Cs1A Cs1B O2 117.2(3) 7_777 2_665 ?
Cs1A Cs1B O2 117.2(3) 7_777 3_665 ?
Cs1B Cs1B Cl1 180.000(10) 7_777 . ?
Cs1B Cs1B O1 81.2(4) 7_777 7_777 ?
Cs1B Cs1B O1 81.2(3) 7_777 7_667 ?
Cs1B Cs1B O1 81.2(3) 7_777 7_677 ?
Cs1B Cs1B O2 117.2(3) 7_777 3_565 ?
Cs1B Cs1B O2 117.2(3) 7_777 3_665 ?
Cs1B Cs1B O2 117.2(3) 7_777 2_775 ?
Cs1B Cs1B O2 117.2(3) 7_777 2_665 ?
Cs1B Cs1B O2 117.2(3) 7_777 1_655 ?
Cs1B Cs1B O2 117.2(3) 7_777 1_665 ?
Cl1 Cs1B O1 98.8(3) . 7_677 ?
Cl1 Cs1B O1 98.8(3) . 7_777 ?
Cl1 Cs1B O1 98.8(3) . 7_667 ?
O1 Cs1B O1 117.69(18) 7_777 7_667 ?
O1 Cs1B O1 117.69(18) 7_677 7_667 ?
O1 Cs1B O1 117.69(18) 7_677 7_777 ?
O2 Cs1B Cl1 62.8(3) 2_775 . ?
O2 Cs1B Cl1 62.8(3) 1_655 . ?
O2 Cs1B Cl1 62.8(3) 3_665 . ?
O2 Cs1B Cl1 62.8(3) 1_665 . ?
O2 Cs1B Cl1 62.8(3) 3_565 . ?
O2 Cs1B Cl1 62.8(3) 2_665 . ?
O2 Cs1B O1 49.17(6) 3_565 7_677 ?
O2 Cs1B O1 90.07(11) 3_665 7_667 ?
O2 Cs1B O1 49.17(6) 1_655 7_667 ?
O2 Cs1B O1 149.7(4) 1_655 7_677 ?
O2 Cs1B O1 49.17(6) 3_665 7_777 ?
O2 Cs1B O1 90.08(11) 2_775 7_677 ?
O2 Cs1B O1 49.17(6) 2_665 7_667 ?
O2 Cs1B O1 90.08(11) 2_665 7_677 ?
O2 Cs1B O1 90.08(11) 1_665 7_777 ?
O2 Cs1B O1 49.17(6) 1_665 7_677 ?
O2 Cs1B O1 90.08(11) 3_565 7_667 ?
O2 Cs1B O1 149.7(4) 3_665 7_677 ?
O2 Cs1B O1 149.7(4) 2_775 7_667 ?
O2 Cs1B O1 149.7(4) 3_565 7_777 ?
O2 Cs1B O1 149.7(4) 1_665 7_667 ?
O2 Cs1B O1 90.07(11) 1_655 7_777 ?
O2 Cs1B O1 149.7(4) 2_665 7_777 ?
O2 Cs1B O1 49.17(6) 2_775 7_777 ?
O2 Cs1B O2 124.8(6) 3_565 3_665 ?
O2 Cs1B O2 45.01(15) 3_565 2_665 ?
O2 Cs1B O2 60.5(2) 3_565 1_665 ?
O2 Cs1B O2 100.7(4) 1_665 3_665 ?
O2 Cs1B O2 45.01(15) 2_775 1_665 ?
O2 Cs1B O2 60.5(2) 1_655 2_665 ?
O2 Cs1B O2 100.7(4) 3_565 2_775 ?
O2 Cs1B O2 124.8(6) 2_775 2_665 ?
O2 Cs1B O2 124.8(6) 1_655 1_665 ?
O2 Cs1B O2 100.7(4) 1_655 2_775 ?
O2 Cs1B O2 100.7(4) 3_565 1_655 ?
O2 Cs1B O2 45.01(15) 1_655 3_665 ?
O2 Cs1B O2 100.7(4) 2_665 1_665 ?
O2 Cs1B O2 60.5(2) 2_775 3_665 ?
O2 Cs1B O2 100.7(4) 2_665 3_665 ?
Cs1A As1 Cs1A 107.9(3) 1_455 1_445 ?
Cs1A As1 Cs1A 104.72(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.72(2) 1_445 7_677 ?
Cs1A As1 Cs1A 101.1(3) 7_677 7_777 ?
Cs1A As1 Cs1A 5.9(5) 1_455 7_677 ?
Cs1A As1 Cs1A 104.72(3) 1_445 7_777 ?
Cs1A As1 Cs1A 104.72(3) . 7_677 ?
Cs1A As1 Cs1A 107.9(3) 1_445 . ?
Cs1A As1 Cs1A 5.9(5) . 7_777 ?
Cs1A As1 Cs1A 107.9(3) 1_455 . ?
Cs1B As1 Cs1A 110.5(3) 1_445 . ?
Cs1B As1 Cs1A 110.5(3) . 1_455 ?
Cs1B As1 Cs1A 110.5(3) 1_455 . ?
Cs1B As1 Cs1A 110.5(3) 1_445 1_455 ?
Cs1B As1 Cs1A 11.0(5) . 7_777 ?
Cs1B As1 Cs1A 110.5(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.0(2) 1_455 1_455 ?
Cs1B As1 Cs1A 110.5(3) . 1_445 ?
Cs1B As1 Cs1A 107.71(12) 1_455 7_777 ?
Cs1B As1 Cs1A 107.71(12) . 7_677 ?
Cs1B As1 Cs1A 107.71(12) 1_445 7_777 ?
Cs1B As1 Cs1A 107.71(12) 1_445 7_677 ?
Cs1B As1 Cs1A 5.0(2) . . ?
Cs1B As1 Cs1A 5.0(2) 1_445 1_445 ?
Cs1B As1 Cs1A 11.0(5) 1_455 7_677 ?
Cs1B As1 Cs1B 112.7(3) 1_455 1_445 ?
Cs1B As1 Cs1B 112.7(3) 1_455 . ?
Cs1B As1 Cs1B 112.7(3) . 1_445 ?
O1 As1 Cs1A 63.1(2) . 7_777 ?
O1 As1 Cs1A 69.0(3) . 1_445 ?
O1 As1 Cs1A 69.0(3) . 1_455 ?
O1 As1 Cs1A 63.1(2) . 7_677 ?
O1 As1 Cs1A 69.0(3) . . ?
O1 As1 Cs1B 74.0(3) . 1_445 ?
O1 As1 Cs1B 74.0(3) . . ?
O1 As1 Cs1B 74.0(3) . 1_455 ?
O1 As1 O2 110.49(6) . . ?
O1 As1 O2 110.49(6) . 2_665 ?
O1 As1 O2 110.49(6) . 3_565 ?
O2 As1 Cs1A 71.83(14) 3_565 1_455 ?
O2 As1 Cs1A 74.98(13) . 7_677 ?
O2 As1 Cs1A 71.83(14) . 1_455 ?
O2 As1 Cs1A 179.5(3) 2_665 1_455 ?
O2 As1 Cs1A 173.6(2) 2_665 7_677 ?
O2 As1 Cs1A 71.83(14) . 1_445 ?
O2 As1 Cs1A 71.83(14) 2_665 1_445 ?
O2 As1 Cs1A 179.5(3) 3_565 1_445 ?
O2 As1 Cs1A 74.98(13) 3_565 7_677 ?
O2 As1 Cs1A 179.5(3) . . ?
O2 As1 Cs1A 71.83(14) 2_665 . ?
O2 As1 Cs1A 74.98(14) 3_565 7_777 ?
O2 As1 Cs1A 74.98(14) 2_665 7_777 ?
O2 As1 Cs1A 71.83(14) 3_565 . ?
O2 As1 Cs1A 173.6(2) . 7_777 ?
O2 As1 Cs1B 69.26(16) 2_665 1_445 ?
O2 As1 Cs1B 175.5(3) . . ?
O2 As1 Cs1B 69.26(17) . 1_445 ?
O2 As1 Cs1B 69.26(16) . 1_455 ?
O2 As1 Cs1B 69.26(17) 2_665 . ?
O2 As1 Cs1B 69.26(16) 3_565 1_455 ?
O2 As1 Cs1B 175.5(3) 3_565 1_445 ?
O2 As1 Cs1B 175.5(3) 2_665 1_455 ?
O2 As1 Cs1B 69.26(17) 3_565 . ?
O2 As1 O2 108.43(6) . 3_565 ?
O2 As1 O2 108.43(6) 3_565 2_665 ?
O2 As1 O2 108.43(6) . 2_665 ?
Cs1B Cu1 Cs1A 107.1(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 4.83(19) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.1(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.5(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.5(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.5(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.4(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.2(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.4(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.4(3) . 7_676 ?
Cu2 Cu1 Cs1B 88.4(3) . 7_666 ?
Cu2 Cu1 Cs1B 147.4(3) . 7_776 ?
Cu2 Cu1 Cs1B 88.4(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.4(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.4(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.4(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.4(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.4(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.451(8) 3_565 . ?
Cu2 Cu1 Cu2 64.451(8) . 2_665 ?
Cu2 Cu1 Cu2 64.451(8) 3_565 2_665 ?
O1 Cu1 Cs1A 65.8(2) 1_554 7_676 ?
O1 Cu1 Cs1B 70.6(3) 1_554 7_666 ?
O1 Cu1 Cs1B 70.6(3) 1_554 7_776 ?
O1 Cu1 Cs1B 70.6(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.994(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.995(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.994(5) 1_554 . ?
O1 Cu1 O2 99.50(5) 1_554 8_556 ?
O1 Cu1 O2 99.50(5) 1_554 7_566 ?
O1 Cu1 O2 99.50(5) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.3(3) 8_556 7_676 ?
O2 Cu1 Cs1A 67.54(10) 7_566 7_676 ?
O2 Cu1 Cs1A 67.54(10) 9_666 7_676 ?
O2 Cu1 Cs1B 170.1(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.1(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.78(11) 7_566 7_676 ?
O2 Cu1 Cs1B 65.78(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.78(11) 8_556 7_776 ?
O2 Cu1 Cs1B 170.1(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.78(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.78(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.78(11) 9_666 7_676 ?
O2 Cu1 Cu2 100.00(4) 7_566 2_665 ?
O2 Cu1 Cu2 100.00(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.50(5) 7_566 . ?
O2 Cu1 Cu2 42.50(5) 8_556 2_665 ?
O2 Cu1 Cu2 100.00(4) 9_666 . ?
O2 Cu1 Cu2 42.50(5) 9_666 3_565 ?
O2 Cu1 Cu2 100.00(4) 8_556 . ?
O2 Cu1 Cu2 100.00(4) 7_566 3_565 ?
O2 Cu1 Cu2 100.00(4) 9_666 2_665 ?
O2 Cu1 O2 117.33(3) 7_566 8_556 ?
O2 Cu1 O2 117.33(3) 9_666 7_566 ?
O2 Cu1 O2 117.33(3) 9_666 8_556 ?
O3 Cu1 Cs1A 114.2(2) . 7_676 ?
O3 Cu1 Cs1B 109.4(3) . 7_676 ?
O3 Cu1 Cs1B 109.4(3) . 7_776 ?
O3 Cu1 Cs1B 109.4(3) . 7_666 ?
O3 Cu1 Cu2 38.006(5) . . ?
O3 Cu1 Cu2 38.006(5) . 2_665 ?
O3 Cu1 Cu2 38.006(5) . 3_565 ?
O3 Cu1 O2 80.50(5) . 7_566 ?
O3 Cu1 O2 80.50(5) . 9_666 ?
O3 Cu1 O2 80.50(5) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 134.87(6) . . ?
O2 Cu2 Cu1 45.13(6) 7_566 . ?
O2 Cu2 Cu1 45.13(6) . 7_566 ?
O2 Cu2 Cu1 134.87(6) 7_566 7_566 ?
O2 Cu2 O2 180.0 7_566 . ?
O3 Cu2 Cu1 38.45(7) . . ?
O3 Cu2 Cu1 38.45(7) 7_566 7_566 ?
O3 Cu2 Cu1 141.55(7) 7_566 . ?
O3 Cu2 Cu1 141.55(7) . 7_566 ?
O3 Cu2 O2 96.41(9) 7_566 7_566 ?
O3 Cu2 O2 83.59(9) 7_566 . ?
O3 Cu2 O2 96.41(9) . . ?
O3 Cu2 O2 83.59(9) . 7_566 ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 120.12(2) 7_667 . ?
Cs1A O1 Cs1A 119.68(6) 7_677 7_777 ?
Cs1A O1 Cs1A 119.68(7) 7_677 7_667 ?
Cs1A O1 Cs1A 120.12(3) 7_677 1_445 ?
Cs1A O1 Cs1A 7.1(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.68(6) 7_777 7_667 ?
Cs1A O1 Cs1A 7.1(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.57(8) 1_455 . ?
Cs1A O1 Cs1A 120.12(3) 7_777 1_455 ?
Cs1A O1 Cs1A 120.12(2) 7_777 1_445 ?
Cs1A O1 Cs1A 120.12(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.57(8) 1_455 1_445 ?
Cs1A O1 Cs1A 120.12(3) 7_677 . ?
Cs1A O1 Cs1A 7.1(6) 7_777 . ?
Cs1A O1 Cs1A 119.57(7) . 1_445 ?
Cs1A O1 Cs1B 12.6(6) 1_445 7_667 ?
Cs1A O1 Cs1B 12.6(6) . 7_777 ?
Cs1A O1 Cs1B 118.98(11) 7_777 7_667 ?
Cs1A O1 Cs1B 120.12(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.5(2) 7_667 7_667 ?
Cs1A O1 Cs1B 5.5(2) 1_455 1_455 ?
Cs1A O1 Cs1B 120.21(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.79(12) 1_445 1_455 ?
Cs1A O1 Cs1B 120.21(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.98(11) 7_677 7_777 ?
Cs1A O1 Cs1B 118.98(11) 7_677 7_667 ?
Cs1A O1 Cs1B 5.5(2) 7_777 7_777 ?
Cs1A O1 Cs1B 120.21(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.98(11) 7_667 7_777 ?
Cs1A O1 Cs1B 120.21(4) . 7_667 ?
Cs1A O1 Cs1B 5.5(2) 7_677 7_677 ?
Cs1A O1 Cs1B 12.6(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.98(11) 7_777 7_677 ?
Cs1A O1 Cs1B 120.12(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.98(11) 7_667 7_677 ?
Cs1A O1 Cs1B 118.79(12) . 1_455 ?
Cs1A O1 Cs1B 12.6(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.21(4) . 7_677 ?
Cs1A O1 Cs1B 120.21(4) 1_445 7_677 ?
Cs1B O1 Cs1B 117.69(18) 7_677 7_667 ?
Cs1B O1 Cs1B 120.82(7) 7_667 1_455 ?
Cs1B O1 Cs1B 18.1(7) 7_677 1_455 ?
Cs1B O1 Cs1B 117.69(18) 7_777 7_667 ?
Cs1B O1 Cs1B 120.82(7) 7_777 1_455 ?
Cs1B O1 Cs1B 117.69(18) 7_677 7_777 ?
As1 O1 Cs1A 86.2(3) . . ?
As1 O1 Cs1A 86.2(3) . 1_455 ?
As1 O1 Cs1A 86.2(3) . 1_445 ?
As1 O1 Cs1A 93.3(3) . 7_777 ?
As1 O1 Cs1A 93.3(3) . 7_677 ?
As1 O1 Cs1A 93.3(3) . 7_667 ?
As1 O1 Cs1B 80.7(3) . 1_455 ?
As1 O1 Cs1B 98.8(3) . 7_777 ?
As1 O1 Cs1B 98.8(3) . 7_677 ?
As1 O1 Cs1B 98.8(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 93.8(3) 1_556 1_445 ?
Cu1 O1 Cs1A 93.8(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.7(3) 1_556 7_677 ?
Cu1 O1 Cs1A 93.8(3) 1_556 . ?
Cu1 O1 Cs1A 86.7(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.7(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.3(3) 1_556 1_455 ?
Cu1 O1 Cs1B 81.2(3) 1_556 7_677 ?
Cu1 O1 Cs1B 81.2(3) 1_556 7_777 ?
Cu1 O1 Cs1B 81.2(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.2(5) 1_455 1_445 ?
Cs1B O2 Cs1A 4.9(2) 1_455 1_455 ?
Cs1B O2 Cs1A 120.0(5) 1_445 1_455 ?
Cs1B O2 Cs1A 120.0(5) 1_455 1_445 ?
Cs1B O2 Cs1A 4.9(2) 1_445 1_445 ?
Cs1B O2 Cs1B 124.8(6) 1_455 1_445 ?
As1 O2 Cs1A 82.89(9) . 1_445 ?
As1 O2 Cs1A 82.89(9) . 1_455 ?
As1 O2 Cs1B 84.55(12) . 1_445 ?
As1 O2 Cs1B 84.55(12) . 1_455 ?
As1 O2 Cu1 150.01(10) . 7_566 ?
As1 O2 Cu2 117.62(10) . . ?
Cu1 O2 Cs1A 81.19(4) 7_566 1_455 ?
Cu1 O2 Cs1A 81.19(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.70(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.70(5) 7_566 1_455 ?
Cu2 O2 Cs1A 121.3(2) . 1_455 ?
Cu2 O2 Cs1A 121.3(2) . 1_445 ?
Cu2 O2 Cs1B 116.5(3) . 1_455 ?
Cu2 O2 Cs1B 116.5(3) . 1_445 ?
Cu2 O2 Cu1 92.37(8) . 7_566 ?
Cu2 O3 Cu1 103.54(7) 2_665 . ?
Cu2 O3 Cu1 103.54(7) 3_565 . ?
Cu2 O3 Cu1 103.54(7) . . ?
Cu2 O3 Cu2 114.69(5) 3_565 . ?
Cu2 O3 Cu2 114.69(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.69(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1A As1 O2 Cs1A -111.41(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.2(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -116.6(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 116.6(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.2(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.00(19) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.60(18) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 9.8(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.2(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.60(19) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.3(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -53.1(2) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.3(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.7(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.7(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 126.9(2) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -121.2(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.60(18) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.60(18) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.2(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -125.8(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 125.8(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -62.9(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 62.9(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -117.1(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 117.1(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.000(0) 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(1) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.92(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.08(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.92(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.08(9) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.000(0) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.3(2) . . . 1_455 ?
O1 As1 O2 Cs1A -58.3(2) . . . 1_445 ?
O1 As1 O2 Cs1B 62.9(3) . . . 1_455 ?
O1 As1 O2 Cs1B -62.9(3) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A 180.001(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A -59.999(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -59.999(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 60.001(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.001(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 60.001(1) 2_665 . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 180.001(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 180.001(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A -59.999(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A -59.999(1) 3_565 . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.001(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 60.001(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B 180.001(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 60.001(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B -59.999(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.001(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -59.999(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 60.001(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.001(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.001(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O2 Cs1A 179.5(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 62.9(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.5(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -62.9(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.9(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.9(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 58.3(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -58.3(3) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.23(7) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.23(7) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.77(7) 2_665 . . . ?
O2 As1 O2 Cu2 58.77(7) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu2 112.08(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.92(9) . . . 2_665 ?
O2 Cu2 O3 Cu2 -67.92(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.08(9) 7_566 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.899
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# 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_aver-ascscl-t-rep_13_293_00
_database_code_depnum_ccdc_archive 'CCDC 2480027'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.30760(10)
_cell_length_b                   6.30760(10)
_cell_length_c                   8.3899(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.078(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8733
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      37.4920
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.100
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0307
-2 7 6 0.0448
-8 6 5 0.0397
-7 -1 0 0.0392
-4 -5 -3 0.0470
-2 -6 -5 0.0476
5 -7 -6 0.0488
4 -6 8 0.0392
7 -8 0 0.0349
5 -5 -9 0.0554
1 1 -12 0.0502
-1 -1 12 0.0493
-4 7 -8 0.0439
-6 8 -3 0.0457
-1 -7 3 0.0373
2 -8 0 0.0407
-4 -3 6 0.0475
5 2 -7 0.0450
0 7 -3 0.0481
-3 9 1 0.0472
5 0 9 0.0403
-7 3 -7 0.0397
-3 -1 -10 0.0481
1 1 0 0.0343

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9967 0.0034 0.0044 0.0062 -0.1200 0.0486
-1.7406 7.3770 5.8878 0.0082 -0.6004 -0.7996
-7.6941 5.8234 5.0947 -0.0000 0.2786 -0.9604
-7.0295 -1.1943 -0.4361 -0.0088 0.9679 -0.2513
-3.9569 -4.5762 -3.2962 -0.0102 0.9723 0.2337
-1.9377 -5.9494 -4.5121 -0.0100 0.8822 0.4709
4.8379 -7.4735 -6.1822 -0.0051 0.2422 0.9702
4.1355 -6.2283 8.2955 0.9678 0.0088 0.2514
6.8717 -8.3207 -0.2543 0.4823 0.0023 0.8760
4.9062 -4.6255 -9.2838 -0.3857 -0.0063 0.9226
0.8199 0.6873 -11.6571 -0.8750 -0.0099 0.4841
-0.5889 -0.9662 11.6428 0.8907 0.0100 -0.4544
-4.4769 6.5665 -7.7626 -0.9501 -0.0085 -0.3119
-6.4000 8.2025 -2.8981 -0.7006 -0.0049 -0.7135
-0.8371 -6.9488 3.2612 0.6134 0.7446 0.2633
1.8748 -8.4621 0.3399 0.5024 0.6081 0.6147
-4.2567 -3.2157 6.3641 0.6109 0.7438 -0.2712
5.2505 1.5455 -7.0796 -0.5644 -0.6882 0.4559
0.3930 7.2769 -2.8083 -0.6015 -0.7299 -0.3249
-3.2719 8.7446 1.3231 -0.4063 -0.4907 -0.7708
4.7434 -0.1583 9.4099 0.7176 -0.6800 -0.1504
-7.3206 3.1154 -6.6628 -0.6979 0.6598 -0.2787
-3.3822 -1.1102 -10.0578 -0.6861 0.6509 0.3248
0.9995 1.0007 0.0013 -0.0489 -0.2191 -0.0144

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11503
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.563
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0061298000
_diffrn_orient_matrix_UB_12      -0.0551048000
_diffrn_orient_matrix_UB_13      0.0722417000
_diffrn_orient_matrix_UB_21      -0.1200335000
_diffrn_orient_matrix_UB_22      -0.0989975000
_diffrn_orient_matrix_UB_23      -0.0134276000
_diffrn_orient_matrix_UB_31      0.0491265000
_diffrn_orient_matrix_UB_32      -0.0634335000
_diffrn_orient_matrix_UB_33      -0.0418106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                585
_reflns_number_total             615
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0264(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.125
_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)+(0.0185P)²+0.7277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.974(2) 0.046(6) Uani 0.32(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.932(3) 0.035(2) Uani 0.18(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80655(4) 0.01231(10) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22228(6) 0.01781(13) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0386(2) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0417(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0016(4) 0.0379(11) Uani 1 6 d S T P . .
O2 O 0.0456(4) 0.5228(2) 0.7365(2) 0.0409(7) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4476(3) 0.0126(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.44(4) 7_777 ?
Cs1A Cs1B 0.79(5) 7_777 ?
Cs1A O1 3.6474(12) 7_667 ?
Cs1A O1 3.6491(13) 1_665 ?
Cs1A O1 3.6491(13) 1_655 ?
Cs1A O1 3.6474(12) 7_677 ?
Cs1A O1 3.6474(12) 7_777 ?
Cs1A O1 3.6491(13) . ?
Cs1A O2 3.739(11) 3_565 ?
Cs1A O2 3.739(11) 2_665 ?
Cs1A O2 3.739(11) 1_655 ?
Cs1A O2 3.739(11) 2_775 ?
Cs1B Cs1A 0.79(5) 7_777 ?
Cs1B Cs1B 1.15(6) 7_777 ?
Cs1B Cl1 3.62(3) . ?
Cs1B O1 3.685(4) 7_677 ?
Cs1B O1 3.685(4) 7_777 ?
Cs1B O1 3.685(4) 7_667 ?
Cs1B O2 3.562(13) 3_665 ?
Cs1B O2 3.562(13) 3_565 ?
Cs1B O2 3.562(13) 2_665 ?
Cs1B O2 3.562(13) 1_665 ?
Cs1B O2 3.562(13) 1_655 ?
Cs1B O2 3.562(13) 2_775 ?
As1 Cs1A 3.903(8) 1_445 ?
As1 Cs1A 3.903(7) 1_455 ?
As1 Cs1A 4.081(9) 7_677 ?
As1 Cs1A 4.081(9) 7_777 ?
As1 Cs1B 3.790(8) 1_445 ?
As1 Cs1B 3.790(8) 1_455 ?
As1 O1 1.637(3) . ?
As1 O2 1.678(2) . ?
As1 O2 1.678(2) 3_565 ?
As1 O2 1.678(2) 2_665 ?
Cu1 Cs1A 3.997(8) 7_676 ?
Cu1 Cs1B 3.864(10) 7_776 ?
Cu1 Cs1B 3.864(10) 7_666 ?
Cu1 Cs1B 3.864(9) 7_676 ?
Cu1 Cu2 2.9571(4) . ?
Cu1 Cu2 2.9571(4) 3_565 ?
Cu1 Cu2 2.9571(4) 2_665 ?
Cu1 O1 1.851(3) 1_554 ?
Cu1 O2 2.099(2) 7_566 ?
Cu1 O2 2.099(2) 9_666 ?
Cu1 O2 2.099(2) 8_556 ?
Cu1 O3 1.890(3) . ?
Cu2 Cu1 2.9571(4) 7_566 ?
Cu2 O2 1.9996(19) . ?
Cu2 O2 1.9996(19) 7_566 ?
Cu2 O3 1.8732(6) . ?
Cu2 O3 1.8732(6) 7_566 ?
Cl1 Cs1A 3.98(2) 7_776 ?
Cl1 Cs1B 3.62(3) 7_776 ?
O1 Cs1A 3.6491(13) 1_455 ?
O1 Cs1A 3.6474(12) 7_677 ?
O1 Cs1A 3.6491(15) 1_445 ?
O1 Cs1A 3.6474(13) 7_667 ?
O1 Cs1A 3.6474(13) 7_777 ?
O1 Cs1B 3.685(4) 7_677 ?
O1 Cs1B 3.685(5) 7_667 ?
O1 Cs1B 3.689(5) 1_455 ?
O1 Cs1B 3.685(5) 7_777 ?
O1 Cu1 1.851(3) 1_556 ?
O2 Cs1A 3.739(11) 1_455 ?
O2 Cs1A 3.739(11) 1_445 ?
O2 Cs1B 3.562(13) 1_455 ?
O2 Cs1B 3.562(13) 1_445 ?
O2 Cu1 2.099(2) 7_566 ?
O3 Cu2 1.8732(6) 3_565 ?
O3 Cu2 1.8732(6) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(4) 7_777 7_777 ?
Cs1A Cs1A O1 86.4(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.8(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.8(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.4(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.8(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.4(3) 7_777 . ?
Cs1A Cs1A O2 122.2(3) 7_777 2_665 ?
Cs1A Cs1A O2 122.2(2) 7_777 2_775 ?
Cs1A Cs1A O2 122.2(3) 7_777 1_655 ?
Cs1A Cs1A O2 122.2(3) 7_777 3_565 ?
Cs1B Cs1A O1 86.4(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.8(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.4(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.8(3) 7_777 7_667 ?
Cs1B Cs1A O1 86.4(3) 7_777 . ?
Cs1B Cs1A O1 86.8(3) 7_777 7_777 ?
Cs1B Cs1A O2 122.2(3) 7_777 1_655 ?
Cs1B Cs1A O2 122.2(3) 7_777 2_665 ?
Cs1B Cs1A O2 122.2(3) 7_777 3_565 ?
Cs1B Cs1A O2 122.2(3) 7_777 2_775 ?
O1 Cs1A O1 119.69(6) 7_677 7_777 ?
O1 Cs1A O1 59.88(2) 7_777 1_655 ?
O1 Cs1A O1 59.88(2) 7_677 . ?
O1 Cs1A O1 119.69(6) 7_777 7_667 ?
O1 Cs1A O1 119.60(7) 1_655 . ?
O1 Cs1A O1 59.88(2) 7_677 1_665 ?
O1 Cs1A O1 173.1(6) 7_677 1_655 ?
O1 Cs1A O1 59.88(2) 7_777 1_665 ?
O1 Cs1A O1 59.88(2) 7_667 1_655 ?
O1 Cs1A O1 173.1(6) 7_667 1_665 ?
O1 Cs1A O1 59.88(2) 7_667 . ?
O1 Cs1A O1 119.60(7) 1_655 1_665 ?
O1 Cs1A O1 173.1(6) 7_777 . ?
O1 Cs1A O1 119.60(7) . 1_665 ?
O1 Cs1A O1 119.69(6) 7_677 7_667 ?
O1 Cs1A O2 136.9(4) 1_665 2_665 ?
O1 Cs1A O2 43.25(9) . 2_665 ?
O1 Cs1A O2 95.76(17) 1_655 2_775 ?
O1 Cs1A O2 87.90(16) 7_677 2_665 ?
O1 Cs1A O2 48.23(9) 7_777 2_775 ?
O1 Cs1A O2 48.23(9) 7_667 2_665 ?
O1 Cs1A O2 43.25(9) 1_665 2_775 ?
O1 Cs1A O2 142.4(5) 7_777 3_565 ?
O1 Cs1A O2 87.90(16) 7_677 2_775 ?
O1 Cs1A O2 43.25(8) 1_655 1_655 ?
O1 Cs1A O2 142.4(5) 7_667 2_775 ?
O1 Cs1A O2 95.76(17) . 1_655 ?
O1 Cs1A O2 136.9(4) . 2_775 ?
O1 Cs1A O2 136.9(4) 1_665 1_655 ?
O1 Cs1A O2 95.76(17) 1_665 3_565 ?
O1 Cs1A O2 136.9(4) 1_655 3_565 ?
O1 Cs1A O2 43.25(9) . 3_565 ?
O1 Cs1A O2 142.4(5) 7_777 2_665 ?
O1 Cs1A O2 142.4(5) 7_677 1_655 ?
O1 Cs1A O2 95.76(17) 1_655 2_665 ?
O1 Cs1A O2 87.90(16) 7_777 1_655 ?
O1 Cs1A O2 48.23(9) 7_677 3_565 ?
O1 Cs1A O2 48.22(9) 7_667 1_655 ?
O1 Cs1A O2 87.90(16) 7_667 3_565 ?
O2 Cs1A O2 94.2(4) 3_565 1_655 ?
O2 Cs1A O2 57.3(2) 1_655 2_665 ?
O2 Cs1A O2 42.69(15) 3_565 2_665 ?
O2 Cs1A O2 94.2(4) 3_565 2_775 ?
O2 Cs1A O2 94.2(4) 1_655 2_775 ?
O2 Cs1A O2 115.0(5) 2_775 2_665 ?
Cs1A Cs1B Cs1B 0.000(19) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(14) 7_777 . ?
Cs1A Cs1B O1 81.3(4) 7_777 7_677 ?
Cs1A Cs1B O1 81.3(4) 7_777 7_777 ?
Cs1A Cs1B O1 81.3(4) 7_777 7_667 ?
Cs1A Cs1B O2 117.4(4) 7_777 3_665 ?
Cs1A Cs1B O2 117.4(4) 7_777 2_775 ?
Cs1A Cs1B O2 117.4(4) 7_777 3_565 ?
Cs1A Cs1B O2 117.4(4) 7_777 1_655 ?
Cs1A Cs1B O2 117.4(4) 7_777 2_665 ?
Cs1A Cs1B O2 117.4(4) 7_777 1_665 ?
Cs1B Cs1B Cl1 180.000(13) 7_777 . ?
Cs1B Cs1B O1 81.3(5) 7_777 7_777 ?
Cs1B Cs1B O1 81.3(4) 7_777 7_667 ?
Cs1B Cs1B O1 81.3(4) 7_777 7_677 ?
Cs1B Cs1B O2 117.4(4) 7_777 3_565 ?
Cs1B Cs1B O2 117.4(4) 7_777 1_665 ?
Cs1B Cs1B O2 117.4(4) 7_777 2_775 ?
Cs1B Cs1B O2 117.4(4) 7_777 2_665 ?
Cs1B Cs1B O2 117.4(4) 7_777 1_655 ?
Cs1B Cs1B O2 117.4(4) 7_777 3_665 ?
Cl1 Cs1B O1 98.7(4) . 7_677 ?
Cl1 Cs1B O1 98.7(4) . 7_777 ?
Cl1 Cs1B O1 98.7(4) . 7_667 ?
O1 Cs1B O1 117.7(2) 7_777 7_667 ?
O1 Cs1B O1 117.7(2) 7_677 7_667 ?
O1 Cs1B O1 117.7(2) 7_677 7_777 ?
O2 Cs1B Cl1 62.6(4) 2_775 . ?
O2 Cs1B Cl1 62.6(4) 1_655 . ?
O2 Cs1B Cl1 62.6(4) 1_665 . ?
O2 Cs1B Cl1 62.6(4) 3_665 . ?
O2 Cs1B Cl1 62.6(4) 3_565 . ?
O2 Cs1B Cl1 62.6(4) 2_665 . ?
O2 Cs1B O1 49.20(7) 3_565 7_677 ?
O2 Cs1B O1 149.6(5) 1_665 7_667 ?
O2 Cs1B O1 49.20(7) 1_655 7_667 ?
O2 Cs1B O1 149.6(5) 1_655 7_677 ?
O2 Cs1B O1 90.04(14) 1_665 7_777 ?
O2 Cs1B O1 90.04(14) 2_775 7_677 ?
O2 Cs1B O1 49.20(7) 2_665 7_667 ?
O2 Cs1B O1 90.04(14) 2_665 7_677 ?
O2 Cs1B O1 49.20(7) 3_665 7_777 ?
O2 Cs1B O1 149.6(5) 3_665 7_677 ?
O2 Cs1B O1 90.04(14) 3_565 7_667 ?
O2 Cs1B O1 49.20(7) 1_665 7_677 ?
O2 Cs1B O1 149.6(5) 2_775 7_667 ?
O2 Cs1B O1 149.6(5) 3_565 7_777 ?
O2 Cs1B O1 90.04(14) 3_665 7_667 ?
O2 Cs1B O1 90.04(14) 1_655 7_777 ?
O2 Cs1B O1 149.6(5) 2_665 7_777 ?
O2 Cs1B O1 49.20(7) 2_775 7_777 ?
O2 Cs1B O2 60.4(3) 3_565 1_665 ?
O2 Cs1B O2 44.93(19) 3_565 2_665 ?
O2 Cs1B O2 124.6(8) 3_565 3_665 ?
O2 Cs1B O2 100.6(5) 3_665 1_665 ?
O2 Cs1B O2 60.4(3) 2_775 3_665 ?
O2 Cs1B O2 60.4(3) 1_655 2_665 ?
O2 Cs1B O2 100.6(5) 3_565 2_775 ?
O2 Cs1B O2 124.6(8) 2_775 2_665 ?
O2 Cs1B O2 44.93(19) 1_655 3_665 ?
O2 Cs1B O2 100.6(5) 1_655 2_775 ?
O2 Cs1B O2 100.6(5) 3_565 1_655 ?
O2 Cs1B O2 124.6(8) 1_655 1_665 ?
O2 Cs1B O2 100.6(5) 2_665 3_665 ?
O2 Cs1B O2 44.93(19) 2_775 1_665 ?
O2 Cs1B O2 100.6(5) 2_665 1_665 ?
Cs1A As1 Cs1A 107.8(3) 1_455 . ?
Cs1A As1 Cs1A 104.71(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.71(3) . 7_677 ?
Cs1A As1 Cs1A 101.2(3) 7_677 7_777 ?
Cs1A As1 Cs1A 5.7(5) 1_455 7_677 ?
Cs1A As1 Cs1A 5.7(5) . 7_777 ?
Cs1A As1 Cs1A 104.71(3) 1_445 7_677 ?
Cs1A As1 Cs1A 107.8(3) . 1_445 ?
Cs1A As1 Cs1A 104.71(3) 1_445 7_777 ?
Cs1A As1 Cs1A 107.8(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.0(3) 1_445 1_445 ?
Cs1B As1 Cs1A 110.4(3) . 1_455 ?
Cs1B As1 Cs1A 110.4(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.4(3) 1_445 1_455 ?
Cs1B As1 Cs1A 10.8(6) . 7_777 ?
Cs1B As1 Cs1A 110.4(3) 1_455 . ?
Cs1B As1 Cs1A 5.0(3) 1_455 1_455 ?
Cs1B As1 Cs1A 5.0(3) . . ?
Cs1B As1 Cs1A 107.69(17) 1_455 7_777 ?
Cs1B As1 Cs1A 107.69(17) . 7_677 ?
Cs1B As1 Cs1A 107.69(17) 1_445 7_777 ?
Cs1B As1 Cs1A 107.69(17) 1_445 7_677 ?
Cs1B As1 Cs1A 110.4(3) . 1_445 ?
Cs1B As1 Cs1A 110.4(3) 1_445 . ?
Cs1B As1 Cs1A 10.8(6) 1_455 7_677 ?
Cs1B As1 Cs1B 112.7(4) 1_455 1_445 ?
Cs1B As1 Cs1B 112.7(4) 1_455 . ?
Cs1B As1 Cs1B 112.7(4) . 1_445 ?
O1 As1 Cs1A 63.2(3) . 7_777 ?
O1 As1 Cs1A 68.9(3) . . ?
O1 As1 Cs1A 68.9(3) . 1_455 ?
O1 As1 Cs1A 63.2(3) . 7_677 ?
O1 As1 Cs1A 68.9(3) . 1_445 ?
O1 As1 Cs1B 73.9(4) . 1_445 ?
O1 As1 Cs1B 73.9(4) . . ?
O1 As1 Cs1B 73.9(4) . 1_455 ?
O1 As1 O2 110.51(7) . 3_565 ?
O1 As1 O2 110.51(7) . 2_665 ?
O1 As1 O2 110.51(7) . . ?
O2 As1 Cs1A 71.89(15) . 1_455 ?
O2 As1 Cs1A 74.94(15) 3_565 7_677 ?
O2 As1 Cs1A 71.89(15) 3_565 1_455 ?
O2 As1 Cs1A 179.4(3) 2_665 1_455 ?
O2 As1 Cs1A 173.7(3) 2_665 7_677 ?
O2 As1 Cs1A 71.89(16) 3_565 . ?
O2 As1 Cs1A 71.89(15) 2_665 . ?
O2 As1 Cs1A 179.4(3) . . ?
O2 As1 Cs1A 74.94(15) . 7_677 ?
O2 As1 Cs1A 179.4(3) 3_565 1_445 ?
O2 As1 Cs1A 71.89(15) 2_665 1_445 ?
O2 As1 Cs1A 173.7(3) . 7_777 ?
O2 As1 Cs1A 74.94(15) 2_665 7_777 ?
O2 As1 Cs1A 71.89(15) . 1_445 ?
O2 As1 Cs1A 74.94(15) 3_565 7_777 ?
O2 As1 Cs1B 69.3(2) 2_665 1_445 ?
O2 As1 Cs1B 69.3(2) 3_565 . ?
O2 As1 Cs1B 175.6(4) 3_565 1_445 ?
O2 As1 Cs1B 69.3(2) 3_565 1_455 ?
O2 As1 Cs1B 69.3(2) 2_665 . ?
O2 As1 Cs1B 69.3(2) . 1_455 ?
O2 As1 Cs1B 69.3(2) . 1_445 ?
O2 As1 Cs1B 175.6(4) 2_665 1_455 ?
O2 As1 Cs1B 175.6(4) . . ?
O2 As1 O2 108.41(7) 3_565 . ?
O2 As1 O2 108.41(7) . 2_665 ?
O2 As1 O2 108.41(7) 3_565 2_665 ?
Cs1B Cu1 Cs1A 107.0(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 4.8(3) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.0(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.4(4) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.4(4) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.4(4) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.5(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.3(3) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.5(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.5(3) . 7_676 ?
Cu2 Cu1 Cs1B 88.5(3) . 7_666 ?
Cu2 Cu1 Cs1B 147.5(4) . 7_776 ?
Cu2 Cu1 Cs1B 88.5(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.5(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.5(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.5(4) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.5(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.5(4) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.451(9) 3_565 . ?
Cu2 Cu1 Cu2 64.451(9) . 2_665 ?
Cu2 Cu1 Cu2 64.451(9) 3_565 2_665 ?
O1 Cu1 Cs1A 65.7(3) 1_554 7_676 ?
O1 Cu1 Cs1B 70.5(4) 1_554 7_666 ?
O1 Cu1 Cs1B 70.5(4) 1_554 7_776 ?
O1 Cu1 Cs1B 70.5(4) 1_554 7_676 ?
O1 Cu1 Cu2 141.993(6) 1_554 3_565 ?
O1 Cu1 Cu2 141.994(6) 1_554 2_665 ?
O1 Cu1 Cu2 141.993(6) 1_554 . ?
O1 Cu1 O2 99.49(5) 1_554 8_556 ?
O1 Cu1 O2 99.49(5) 1_554 7_566 ?
O1 Cu1 O2 99.49(5) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.2(3) 8_556 7_676 ?
O2 Cu1 Cs1A 67.58(11) 7_566 7_676 ?
O2 Cu1 Cs1A 67.58(11) 9_666 7_676 ?
O2 Cu1 Cs1B 170.0(4) 9_666 7_666 ?
O2 Cu1 Cs1B 170.0(4) 7_566 7_776 ?
O2 Cu1 Cs1B 65.81(14) 7_566 7_676 ?
O2 Cu1 Cs1B 65.81(14) 9_666 7_776 ?
O2 Cu1 Cs1B 65.81(14) 8_556 7_776 ?
O2 Cu1 Cs1B 170.0(4) 8_556 7_676 ?
O2 Cu1 Cs1B 65.81(14) 8_556 7_666 ?
O2 Cu1 Cs1B 65.81(14) 7_566 7_666 ?
O2 Cu1 Cs1B 65.81(14) 9_666 7_676 ?
O2 Cu1 Cu2 100.01(5) 7_566 2_665 ?
O2 Cu1 Cu2 100.01(5) 8_556 3_565 ?
O2 Cu1 Cu2 42.51(5) 7_566 . ?
O2 Cu1 Cu2 42.51(5) 8_556 2_665 ?
O2 Cu1 Cu2 100.01(5) 9_666 . ?
O2 Cu1 Cu2 42.51(5) 9_666 3_565 ?
O2 Cu1 Cu2 100.01(5) 8_556 . ?
O2 Cu1 Cu2 100.01(5) 7_566 3_565 ?
O2 Cu1 Cu2 100.01(5) 9_666 2_665 ?
O2 Cu1 O2 117.34(3) 7_566 8_556 ?
O2 Cu1 O2 117.34(3) 9_666 7_566 ?
O2 Cu1 O2 117.34(3) 9_666 8_556 ?
O3 Cu1 Cs1A 114.3(3) . 7_676 ?
O3 Cu1 Cs1B 109.5(4) . 7_676 ?
O3 Cu1 Cs1B 109.5(4) . 7_776 ?
O3 Cu1 Cs1B 109.5(4) . 7_666 ?
O3 Cu1 Cu2 38.007(6) . . ?
O3 Cu1 Cu2 38.007(6) . 2_665 ?
O3 Cu1 Cu2 38.007(6) . 3_565 ?
O3 Cu1 O2 80.51(5) . 7_566 ?
O3 Cu1 O2 80.51(5) . 9_666 ?
O3 Cu1 O2 80.51(5) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 45.17(7) 7_566 . ?
O2 Cu2 Cu1 134.83(7) . . ?
O2 Cu2 Cu1 134.83(7) 7_566 7_566 ?
O2 Cu2 Cu1 45.17(7) . 7_566 ?
O2 Cu2 O2 180.00(15) . 7_566 ?
O3 Cu2 Cu1 38.41(8) . . ?
O3 Cu2 Cu1 38.41(8) 7_566 7_566 ?
O3 Cu2 Cu1 141.59(8) 7_566 . ?
O3 Cu2 Cu1 141.59(8) . 7_566 ?
O3 Cu2 O2 83.58(10) 7_566 . ?
O3 Cu2 O2 96.42(10) 7_566 7_566 ?
O3 Cu2 O2 83.58(10) . 7_566 ?
O3 Cu2 O2 96.42(10) . . ?
O3 Cu2 O3 180.00(15) 7_566 . ?
Cs1A Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(4) . . ?
Cs1B Cl1 Cs1A 0.000(2) 7_776 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1B 180.0 7_776 . ?
Cs1A O1 Cs1A 120.12(2) 7_667 . ?
Cs1A O1 Cs1A 119.69(7) 7_677 7_777 ?
Cs1A O1 Cs1A 119.69(7) 7_677 7_667 ?
Cs1A O1 Cs1A 120.12(3) 7_677 1_445 ?
Cs1A O1 Cs1A 6.9(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.69(6) 7_777 7_667 ?
Cs1A O1 Cs1A 6.9(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.60(8) 1_455 . ?
Cs1A O1 Cs1A 120.12(3) 7_777 1_455 ?
Cs1A O1 Cs1A 120.12(2) 7_777 1_445 ?
Cs1A O1 Cs1A 120.12(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.60(8) 1_455 1_445 ?
Cs1A O1 Cs1A 120.12(3) 7_677 . ?
Cs1A O1 Cs1A 6.9(6) 7_777 . ?
Cs1A O1 Cs1A 119.60(7) . 1_445 ?
Cs1A O1 Cs1B 12.4(7) 1_445 7_667 ?
Cs1A O1 Cs1B 12.4(7) . 7_777 ?
Cs1A O1 Cs1B 119.01(13) 7_777 7_667 ?
Cs1A O1 Cs1B 120.12(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.5(3) 7_667 7_667 ?
Cs1A O1 Cs1B 5.5(3) 1_455 1_455 ?
Cs1A O1 Cs1B 120.19(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.85(14) 1_445 1_455 ?
Cs1A O1 Cs1B 120.19(4) 1_445 7_777 ?
Cs1A O1 Cs1B 119.00(13) 7_677 7_777 ?
Cs1A O1 Cs1B 119.01(13) 7_677 7_667 ?
Cs1A O1 Cs1B 5.5(3) 7_777 7_777 ?
Cs1A O1 Cs1B 120.19(4) 1_455 7_667 ?
Cs1A O1 Cs1B 119.01(13) 7_667 7_777 ?
Cs1A O1 Cs1B 120.19(4) . 7_667 ?
Cs1A O1 Cs1B 5.5(3) 7_677 7_677 ?
Cs1A O1 Cs1B 12.4(7) 7_677 1_455 ?
Cs1A O1 Cs1B 119.00(13) 7_777 7_677 ?
Cs1A O1 Cs1B 120.12(4) 7_667 1_455 ?
Cs1A O1 Cs1B 119.01(13) 7_667 7_677 ?
Cs1A O1 Cs1B 118.85(14) . 1_455 ?
Cs1A O1 Cs1B 12.4(7) 1_455 7_677 ?
Cs1A O1 Cs1B 120.19(4) . 7_677 ?
Cs1A O1 Cs1B 120.19(4) 1_445 7_677 ?
Cs1B O1 Cs1B 117.7(2) 7_677 7_667 ?
Cs1B O1 Cs1B 120.80(8) 7_667 1_455 ?
Cs1B O1 Cs1B 17.9(9) 7_677 1_455 ?
Cs1B O1 Cs1B 117.7(2) 7_777 7_667 ?
Cs1B O1 Cs1B 120.80(8) 7_777 1_455 ?
Cs1B O1 Cs1B 117.7(2) 7_677 7_777 ?
As1 O1 Cs1A 86.4(3) . . ?
As1 O1 Cs1A 86.4(3) . 1_455 ?
As1 O1 Cs1A 86.4(3) . 1_445 ?
As1 O1 Cs1A 93.2(3) . 7_777 ?
As1 O1 Cs1A 93.2(3) . 7_677 ?
As1 O1 Cs1A 93.2(3) . 7_667 ?
As1 O1 Cs1B 80.8(4) . 1_455 ?
As1 O1 Cs1B 98.7(4) . 7_777 ?
As1 O1 Cs1B 98.7(4) . 7_677 ?
As1 O1 Cs1B 98.7(4) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 93.6(3) 1_556 1_445 ?
Cu1 O1 Cs1A 93.6(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.8(3) 1_556 7_677 ?
Cu1 O1 Cs1A 93.6(3) 1_556 . ?
Cu1 O1 Cs1A 86.8(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.8(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.2(4) 1_556 1_455 ?
Cu1 O1 Cs1B 81.2(4) 1_556 7_677 ?
Cu1 O1 Cs1B 81.3(4) 1_556 7_777 ?
Cu1 O1 Cs1B 81.3(4) 1_556 7_667 ?
Cs1A O2 Cs1A 115.0(5) 1_455 1_445 ?
Cs1B O2 Cs1A 4.9(3) 1_455 1_455 ?
Cs1B O2 Cs1A 119.8(6) 1_445 1_455 ?
Cs1B O2 Cs1A 119.8(6) 1_455 1_445 ?
Cs1B O2 Cs1A 4.9(3) 1_445 1_445 ?
Cs1B O2 Cs1B 124.6(8) 1_455 1_445 ?
As1 O2 Cs1A 82.86(10) . 1_445 ?
As1 O2 Cs1A 82.86(10) . 1_455 ?
As1 O2 Cs1B 84.52(15) . 1_445 ?
As1 O2 Cs1B 84.52(15) . 1_455 ?
As1 O2 Cu1 150.00(11) . 7_566 ?
As1 O2 Cu2 117.67(11) . . ?
Cu1 O2 Cs1A 81.16(5) 7_566 1_455 ?
Cu1 O2 Cs1A 81.16(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.68(6) 7_566 1_445 ?
Cu1 O2 Cs1B 81.68(6) 7_566 1_455 ?
Cu2 O2 Cs1A 121.4(3) . 1_455 ?
Cu2 O2 Cs1A 121.4(3) . 1_445 ?
Cu2 O2 Cs1B 116.6(4) . 1_455 ?
Cu2 O2 Cs1B 116.6(4) . 1_445 ?
Cu2 O2 Cu1 92.33(9) . 7_566 ?
Cu2 O3 Cu1 103.58(8) 2_665 . ?
Cu2 O3 Cu1 103.58(8) 3_565 . ?
Cu2 O3 Cu1 103.58(8) . . ?
Cu2 O3 Cu2 114.66(6) 3_565 . ?
Cu2 O3 Cu2 114.66(6) 3_565 2_665 ?
Cu2 O3 Cu2 114.66(6) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(2) . . . 1_445 ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(2) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1B 0.000(4) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(4) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(2) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(5) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(4) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(4) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(4) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(2) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(2) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(4) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(2) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(2) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(4) . . . 7_677 ?
Cs1A As1 O2 Cs1A -111.39(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.1(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -116.4(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 116.4(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.0(6) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.0(3) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.6(3) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 9.6(6) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.0(6) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.6(3) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.2(3) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -53.2(2) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.2(3) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.8(3) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.8(3) 1_445 . . . ?
Cs1A As1 O2 Cu2 126.8(2) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(2) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(2) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(4) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(2) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(2) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(4) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(4) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(2) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(5) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -121.0(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.6(3) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.6(3) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.0(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -125.6(8) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 125.6(8) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -62.8(4) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 62.8(4) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -117.2(4) 1_445 . . . ?
Cs1B As1 O2 Cu2 117.2(4) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.000(0) 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.87(11) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.13(11) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.87(11) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.13(11) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.000(0) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.2(3) . . . 1_455 ?
O1 As1 O2 Cs1A -58.2(3) . . . 1_445 ?
O1 As1 O2 Cs1B 62.8(4) . . . 1_455 ?
O1 As1 O2 Cs1B -62.8(4) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . . ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A -60.000(2) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B 60.000(2) . . . 7_667 ?
O2 As1 O1 Cs1B -60.000(4) . . . 1_455 ?
O2 As1 O1 Cs1B 60.000(4) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(4) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B 180.000(2) . . . 7_777 ?
O2 As1 O1 Cs1B 180.000(2) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B -60.000(4) . . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(5) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(4) 3_565 . . 7_677 ?
O2 As1 O2 Cs1A 179.5(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 63.0(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.5(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -63.0(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.9(4) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.9(4) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 58.4(4) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -58.4(4) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.25(8) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.25(8) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.75(8) 2_665 . . . ?
O2 As1 O2 Cu2 58.75(8) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(1) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(0) 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(0) 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.000(0) 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.000(1) 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.87(11) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.13(11) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.13(11) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.87(11) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_aver-ascscl-t-rep_23_120_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480017'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl Cs Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0156(2)
_cell_length_b                   6.19120(13)
_cell_length_c                   16.6704(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.6781(19)
_cell_angle_gamma                90
_cell_volume                     1136.84(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14633
_cell_measurement_temperature    120(4)
_cell_measurement_theta_max      37.4840
_cell_measurement_theta_min      2.4220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.410
_exptl_absorpt_correction_T_max  0.387
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0307
-4 7 14 0.0450
2 -4 20 0.0481
6 -8 1 0.0392
11 2 15 0.0439
-10 -6 -1 0.0407
7 8 6 0.0481
12 5 -3 0.0472
0 1 23 0.0502
-15 -1 1 0.0349
-1 -8 7 0.0470
9 6 -12 0.0448
15 2 6 0.0457
-13 -3 12 0.0488
-4 -8 9 0.0476
-5 4 -19 0.0403
-10 -2 -16 0.0392
-6 -8 -6 0.0373
14 -2 -10 0.0397
10 -4 13 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9992 0.9821 -0.0104 0.0062 -0.1200 0.0486
-3.8211 6.6783 14.0477 -0.5644 -0.6882 0.4559
2.1363 -4.4003 19.9957 -0.6861 0.6509 0.3248
5.8583 -8.0736 0.8856 -0.0088 0.9679 -0.2513
11.0305 2.0510 15.3903 -0.9501 -0.0085 -0.3119
-10.4353 -6.4580 -0.6266 0.5024 0.6081 0.6147
6.9204 7.5250 5.5345 -0.6015 -0.7299 -0.3249
12.1501 5.3616 -2.6769 -0.4063 -0.4907 -0.7708
-0.2969 1.4904 23.1552 -0.8750 -0.0099 0.4841
-15.3277 -1.4119 0.5447 0.4823 0.0023 0.8760
-0.6924 -8.3702 6.5837 -0.0102 0.9723 0.2337
9.2925 5.5197 -11.7404 0.0082 -0.6004 -0.7996
14.6885 1.7622 5.7185 -0.7006 -0.0049 -0.7135
-12.5102 -2.5725 12.3208 -0.0051 0.2422 0.9702
-4.1293 -7.7330 9.0045 -0.0100 0.8822 0.4709
-4.7972 4.4936 -18.7029 0.7176 -0.6800 -0.1504
-10.3375 -2.0551 -16.4506 0.9678 0.0088 0.2514
-6.1354 -7.6398 -6.4355 0.6134 0.7446 0.2633
13.7000 -1.8495 -10.1452 -0.0000 0.2786 -0.9604
10.4184 -4.1271 13.2312 -0.6979 0.6598 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.469
_diffrn_reflns_theta_min         2.444
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304579000
_diffrn_orient_matrix_UB_12      -0.0250235000
_diffrn_orient_matrix_UB_13      -0.0365674000
_diffrn_orient_matrix_UB_21      0.0103738000
_diffrn_orient_matrix_UB_22      -0.1115973000
_diffrn_orient_matrix_UB_23      0.0068872000
_diffrn_orient_matrix_UB_31      -0.0557680000
_diffrn_orient_matrix_UB_32      -0.0070697000
_diffrn_orient_matrix_UB_33      0.0206452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4005
_reflns_number_total             4370
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.233
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+7.7939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.705(3)
 0.1823(19) 0.1131(17)
;
_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
Cs1 Cs 0.2500 0.21008(8) 0.5000 0.02949(13) Uani 1 2 d S T P . .
As1 As 0.41052(3) 0.71382(6) 0.59595(2) 0.00594(9) Uani 1 1 d . . . . .
Cu1 Cu 0.40984(5) 0.73054(9) 0.38774(3) 0.00807(10) Uani 1 1 d . . . . .
Cu2 Cu 0.52924(4) 0.56140(8) 0.24424(3) 0.00847(10) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.00956(13) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0250(4) Uani 1 2 d S . P . .
O1 O 0.3979(4) 0.6880(7) 0.49741(18) 0.0182(7) Uani 1 1 d . . . . .
O2 O 0.5095(3) 0.9063(5) 0.62511(18) 0.0103(5) Uani 1 1 d . . . . .
O3 O 0.4526(3) 0.4708(5) 0.63489(17) 0.0096(5) Uani 1 1 d . . . . .
O4 O 0.2712(3) 0.7758(5) 0.63264(19) 0.0104(5) Uani 1 1 d . . . . .
O5 O 0.4162(3) 0.7768(5) 0.27495(16) 0.0068(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
Cs1 As1 3.8805(5) 1_545 ?
Cs1 As1 3.8805(5) 2_546 ?
Cs1 O1 3.378(4) . ?
Cs1 O1 3.378(4) 2_556 ?
Cs1 O1 3.620(4) 2_546 ?
Cs1 O1 3.620(4) 1_545 ?
Cs1 O2 3.467(3) 6_565 ?
Cs1 O2 3.467(3) 5_666 ?
Cs1 O3 3.539(3) 2_556 ?
Cs1 O3 3.539(3) . ?
Cs1 O4 3.487(3) 1_545 ?
Cs1 O4 3.487(3) 2_546 ?
As1 Cs1 3.8805(5) 1_565 ?
As1 Cs1 4.1118(4) 5_666 ?
As1 O1 1.655(3) . ?
As1 O2 1.683(3) . ?
As1 O3 1.701(3) . ?
As1 O4 1.702(3) . ?
Cu1 Cs1 4.1848(5) 5_666 ?
Cu1 Cs1 3.9364(6) 1_565 ?
Cu1 Cu2 2.9366(7) . ?
Cu1 Cu3 2.8794(5) . ?
Cu1 O1 1.853(3) . ?
Cu1 O2 2.428(3) 5_676 ?
Cu1 O3 2.001(3) 5_666 ?
Cu1 O4 2.039(3) 2_556 ?
Cu1 O5 1.904(3) . ?
Cu2 Cl1 2.6983(5) 4 ?
Cu2 O2 2.005(3) 8_564 ?
Cu2 O3 2.032(3) 5_666 ?
Cu2 O5 1.890(3) 4_545 ?
Cu2 O5 1.899(3) . ?
Cu3 Cu1 2.8795(5) 7_565 ?
Cu3 O4 1.980(3) 2_556 ?
Cu3 O4 1.980(3) 8_564 ?
Cu3 O5 1.880(3) 7_565 ?
Cu3 O5 1.880(3) . ?
Cl1 Cu2 2.6983(5) 4_545 ?
Cl1 Cu2 2.6983(5) 6_565 ?
O1 Cs1 3.620(4) 1_565 ?
O2 Cs1 3.467(3) 5_666 ?
O2 Cu1 2.428(3) 5_676 ?
O2 Cu2 2.005(3) 8_565 ?
O3 Cu1 2.001(3) 5_666 ?
O3 Cu2 2.032(3) 5_666 ?
O4 Cs1 3.487(3) 1_565 ?
O4 Cu1 2.039(3) 2_556 ?
O4 Cu3 1.980(3) 2_556 ?
O5 Cu2 1.890(3) 4 ?

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
As1 Cs1 As1 75.298(14) 2_546 1_545 ?
O1 Cs1 As1 59.41(6) 1_545 2_546 ?
O1 Cs1 As1 154.91(5) 2_556 1_545 ?
O1 Cs1 As1 25.18(5) 1_545 1_545 ?
O1 Cs1 As1 118.76(6) . 1_545 ?
O1 Cs1 As1 118.76(6) 2_556 2_546 ?
O1 Cs1 As1 59.41(6) 2_546 1_545 ?
O1 Cs1 As1 25.18(5) 2_546 2_546 ?
O1 Cs1 As1 154.92(5) . 2_546 ?
O1 Cs1 O1 177.91(7) 2_556 1_545 ?
O1 Cs1 O1 124.37(11) . 1_545 ?
O1 Cs1 O1 57.72(13) . 2_556 ?
O1 Cs1 O1 53.54(13) 2_546 1_545 ?
O1 Cs1 O1 177.91(7) . 2_546 ?
O1 Cs1 O1 124.37(11) 2_556 2_546 ?
O1 Cs1 O2 124.18(8) . 6_565 ?
O1 Cs1 O2 78.59(8) . 5_666 ?
O1 Cs1 O2 78.59(8) 2_556 6_565 ?
O1 Cs1 O2 124.18(8) 2_556 5_666 ?
O1 Cs1 O3 46.22(7) . . ?
O1 Cs1 O3 46.22(7) 2_556 2_556 ?
O1 Cs1 O3 83.87(8) 2_556 . ?
O1 Cs1 O3 83.87(8) . 2_556 ?
O1 Cs1 O4 130.89(8) . 1_545 ?
O1 Cs1 O4 134.10(8) 2_556 1_545 ?
O1 Cs1 O4 134.10(8) . 2_546 ?
O1 Cs1 O4 130.89(8) 2_556 2_546 ?
O2 Cs1 As1 86.29(5) 5_666 2_546 ?
O2 Cs1 As1 74.67(5) 6_565 2_546 ?
O2 Cs1 As1 86.29(5) 6_565 1_545 ?
O2 Cs1 As1 74.67(5) 5_666 1_545 ?
O2 Cs1 O1 57.32(8) 5_666 1_545 ?
O2 Cs1 O1 57.32(8) 6_565 2_546 ?
O2 Cs1 O1 99.73(8) 5_666 2_546 ?
O2 Cs1 O1 99.73(8) 6_565 1_545 ?
O2 Cs1 O2 156.01(11) 6_565 5_666 ?
O2 Cs1 O3 101.14(7) 5_666 2_556 ?
O2 Cs1 O3 89.79(7) 6_565 2_556 ?
O2 Cs1 O3 101.14(7) 6_565 . ?
O2 Cs1 O3 89.79(7) 5_666 . ?
O2 Cs1 O4 100.09(7) 6_565 2_546 ?
O2 Cs1 O4 60.29(7) 6_565 1_545 ?
O2 Cs1 O4 100.09(7) 5_666 1_545 ?
O2 Cs1 O4 60.29(7) 5_666 2_546 ?
O3 Cs1 As1 154.67(5) . 2_546 ?
O3 Cs1 As1 79.53(5) 2_556 2_546 ?
O3 Cs1 As1 79.53(5) . 1_545 ?
O3 Cs1 As1 154.67(5) 2_556 1_545 ?
O3 Cs1 O1 97.71(8) 2_556 2_546 ?
O3 Cs1 O1 97.71(8) . 1_545 ?
O3 Cs1 O1 132.86(7) 2_556 1_545 ?
O3 Cs1 O1 132.86(7) . 2_546 ?
O3 Cs1 O3 125.74(10) 2_556 . ?
O4 Cs1 As1 26.02(5) 1_545 1_545 ?
O4 Cs1 As1 71.20(5) 1_545 2_546 ?
O4 Cs1 As1 26.02(5) 2_546 2_546 ?
O4 Cs1 As1 71.20(5) 2_546 1_545 ?
O4 Cs1 O1 44.96(8) 2_546 2_546 ?
O4 Cs1 O1 48.00(7) 1_545 2_546 ?
O4 Cs1 O1 48.00(7) 2_546 1_545 ?
O4 Cs1 O1 44.96(8) 1_545 1_545 ?
O4 Cs1 O3 142.33(7) 2_546 . ?
O4 Cs1 O3 142.33(7) 1_545 2_556 ?
O4 Cs1 O3 84.93(7) 1_545 . ?
O4 Cs1 O3 84.93(7) 2_546 2_556 ?
O4 Cs1 O4 79.11(11) 2_546 1_545 ?
Cs1 As1 Cs1 105.115(9) 1_565 . ?
Cs1 As1 Cs1 109.912(10) . 5_666 ?
Cs1 As1 Cs1 99.265(10) 1_565 5_666 ?
O1 As1 Cs1 68.58(14) . 1_565 ?
O1 As1 Cs1 71.99(14) . 5_666 ?
O1 As1 Cs1 59.04(15) . . ?
O1 As1 O2 113.67(18) . . ?
O1 As1 O3 108.22(17) . . ?
O1 As1 O4 108.25(17) . . ?
O2 As1 Cs1 165.79(11) . . ?
O2 As1 Cs1 81.31(11) . 1_565 ?
O2 As1 Cs1 56.09(11) . 5_666 ?
O2 As1 O3 110.08(16) . . ?
O2 As1 O4 108.67(16) . . ?
O3 As1 Cs1 64.61(11) . . ?
O3 As1 Cs1 168.11(11) . 1_565 ?
O3 As1 Cs1 90.27(10) . 5_666 ?
O3 As1 O4 107.78(15) . . ?
O4 As1 Cs1 160.33(12) . 5_666 ?
O4 As1 Cs1 85.52(11) . . ?
O4 As1 Cs1 63.98(11) . 1_565 ?
Cs1 Cu1 Cs1 104.484(11) . 5_666 ?
Cs1 Cu1 Cs1 100.225(11) 1_565 . ?
Cs1 Cu1 Cs1 97.141(11) 1_565 5_666 ?
Cu2 Cu1 Cs1 149.70(2) . 1_565 ?
Cu2 Cu1 Cs1 106.757(18) . . ?
Cu2 Cu1 Cs1 89.331(16) . 5_666 ?
Cu3 Cu1 Cs1 94.292(13) . 1_565 ?
Cu3 Cu1 Cs1 152.720(16) . 5_666 ?
Cu3 Cu1 Cs1 97.702(14) . . ?
Cu3 Cu1 Cu2 68.953(14) . . ?
O1 Cu1 Cs1 66.48(13) . 1_565 ?
O1 Cu1 Cs1 69.19(12) . 5_666 ?
O1 Cu1 Cs1 53.61(13) . . ?
O1 Cu1 Cu2 142.24(13) . . ?
O1 Cu1 Cu3 137.97(12) . . ?
O1 Cu1 O2 104.41(15) . 5_676 ?
O1 Cu1 O3 99.21(15) . 5_666 ?
O1 Cu1 O4 95.93(15) . 2_556 ?
O1 Cu1 O5 178.00(15) . . ?
O2 Cu1 Cs1 60.64(7) 5_676 1_565 ?
O2 Cu1 Cs1 68.37(7) 5_676 5_666 ?
O2 Cu1 Cs1 157.03(7) 5_676 . ?
O2 Cu1 Cu2 95.19(7) 5_676 . ?
O2 Cu1 Cu3 96.43(7) 5_676 . ?
O3 Cu1 Cs1 154.59(9) 5_666 1_565 ?
O3 Cu1 Cs1 85.83(9) 5_666 . ?
O3 Cu1 Cs1 57.53(9) 5_666 5_666 ?
O3 Cu1 Cu2 43.69(8) 5_666 . ?
O3 Cu1 Cu3 109.44(9) 5_666 . ?
O3 Cu1 O2 106.34(12) 5_666 5_676 ?
O3 Cu1 O4 142.72(13) 5_666 2_556 ?
O4 Cu1 Cs1 158.67(9) 2_556 5_666 ?
O4 Cu1 Cs1 76.19(9) 2_556 . ?
O4 Cu1 Cs1 62.17(9) 2_556 1_565 ?
O4 Cu1 Cu2 111.11(9) 2_556 . ?
O4 Cu1 Cu3 43.41(9) 2_556 . ?
O4 Cu1 O2 102.49(12) 2_556 5_676 ?
O5 Cu1 Cs1 112.64(9) . 5_666 ?
O5 Cu1 Cs1 112.20(9) . 1_565 ?
O5 Cu1 Cs1 125.86(9) . . ?
O5 Cu1 Cu2 39.39(9) . . ?
O5 Cu1 Cu3 40.15(9) . . ?
O5 Cu1 O2 75.86(11) . 5_676 ?
O5 Cu1 O3 82.57(12) . 5_666 ?
O5 Cu1 O4 82.09(13) . 2_556 ?
Cl1 Cu2 Cu1 103.230(19) 4 . ?
O2 Cu2 Cu1 136.62(9) 8_564 . ?
O2 Cu2 Cl1 94.54(9) 8_564 4 ?
O2 Cu2 O3 179.40(12) 8_564 5_666 ?
O3 Cu2 Cu1 42.86(8) 5_666 . ?
O3 Cu2 Cl1 85.94(9) 5_666 4 ?
O5 Cu2 Cu1 128.07(9) 4_545 . ?
O5 Cu2 Cu1 39.52(8) . . ?
O5 Cu2 Cl1 106.25(9) . 4 ?
O5 Cu2 Cl1 96.97(9) 4_545 4 ?
O5 Cu2 O2 97.65(12) . 8_564 ?
O5 Cu2 O2 87.50(12) 4_545 8_564 ?
O5 Cu2 O3 92.80(12) 4_545 5_666 ?
O5 Cu2 O3 81.87(12) . 5_666 ?
O5 Cu2 O5 155.66(10) 4_545 . ?
Cu1 Cu3 Cu1 180.0 . 7_565 ?
O4 Cu3 Cu1 45.06(9) 8_564 7_565 ?
O4 Cu3 Cu1 134.94(9) 2_556 7_565 ?
O4 Cu3 Cu1 45.06(9) 2_556 . ?
O4 Cu3 Cu1 134.94(9) 8_564 . ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 40.77(8) 7_565 7_565 ?
O5 Cu3 Cu1 40.77(8) . . ?
O5 Cu3 Cu1 139.23(8) 7_565 . ?
O5 Cu3 Cu1 139.23(8) . 7_565 ?
O5 Cu3 O4 84.29(12) . 2_556 ?
O5 Cu3 O4 95.71(12) . 8_564 ?
O5 Cu3 O4 95.71(12) 7_565 2_556 ?
O5 Cu3 O4 84.29(12) 7_565 8_564 ?
O5 Cu3 O5 180.0 7_565 . ?
Cu2 Cl1 Cu2 180.00(2) 6_565 4_545 ?
Cs1 O1 Cs1 124.37(11) . 1_565 ?
As1 O1 Cs1 96.13(16) . . ?
As1 O1 Cs1 86.24(15) . 1_565 ?
As1 O1 Cu1 163.6(3) . . ?
Cu1 O1 Cs1 85.53(13) . 1_565 ?
Cu1 O1 Cs1 100.19(15) . . ?
As1 O2 Cs1 100.15(13) . 5_666 ?
As1 O2 Cu1 150.08(17) . 5_676 ?
As1 O2 Cu2 114.77(16) . 8_565 ?
Cu1 O2 Cs1 81.74(8) 5_676 5_666 ?
Cu2 O2 Cs1 122.81(12) 8_565 5_666 ?
Cu2 O2 Cu1 87.68(11) 8_565 5_676 ?
As1 O3 Cs1 89.65(11) . . ?
As1 O3 Cu1 133.05(17) . 5_666 ?
As1 O3 Cu2 119.22(16) . 5_666 ?
Cu1 O3 Cs1 93.98(10) 5_666 . ?
Cu1 O3 Cu2 93.45(12) 5_666 5_666 ?
Cu2 O3 Cs1 129.73(13) 5_666 . ?
As1 O4 Cs1 90.01(12) . 1_565 ?
As1 O4 Cu1 142.50(19) . 2_556 ?
As1 O4 Cu3 117.03(16) . 2_556 ?
Cu1 O4 Cs1 86.69(10) 2_556 1_565 ?
Cu3 O4 Cs1 132.93(14) 2_556 1_565 ?
Cu3 O4 Cu1 91.53(13) 2_556 2_556 ?
Cu2 O5 Cu1 108.85(14) 4 . ?
Cu2 O5 Cu1 101.10(13) . . ?
Cu2 O5 Cu2 113.48(14) 4 . ?
Cu3 O5 Cu1 99.08(13) . . ?
Cu3 O5 Cu2 121.20(15) . . ?
Cu3 O5 Cu2 110.83(14) . 4 ?

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
Cs1 As1 O1 Cs1 127.78(11) 5_666 . . . ?
Cs1 As1 O1 Cs1 -108.02(9) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 124.19(12) . . . 1_565 ?
Cs1 As1 O1 Cs1 -124.19(12) 1_565 . . . ?
Cs1 As1 O1 Cu1 59.9(9) 1_565 . . . ?
Cs1 As1 O1 Cu1 -48.1(9) 5_666 . . . ?
Cs1 As1 O1 Cu1 -175.9(10) . . . . ?
Cs1 As1 O2 Cs1 -107.40(8) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 10.7(5) . . . 5_666 ?
Cs1 As1 O2 Cu1 -16.3(3) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu1 91.0(3) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 101.7(5) . . . 5_676 ?
Cs1 As1 O2 Cu2 119.07(16) 1_565 . . 8_565 ?
Cs1 As1 O2 Cu2 -122.8(4) . . . 8_565 ?
Cs1 As1 O2 Cu2 -133.5(2) 5_666 . . 8_565 ?
Cs1 As1 O3 Cs1 31.5(5) 1_565 . . . ?
Cs1 As1 O3 Cs1 -112.01(5) 5_666 . . . ?
Cs1 As1 O3 Cu1 -16.9(2) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 95.1(2) . . . 5_666 ?
Cs1 As1 O3 Cu1 126.6(4) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 -105.3(5) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 111.19(16) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -136.8(2) . . . 5_666 ?
Cs1 As1 O4 Cs1 -109.23(5) . . . 1_565 ?
Cs1 As1 O4 Cs1 33.5(3) 5_666 . . 1_565 ?
Cs1 As1 O4 Cu1 -24.7(3) . . . 2_556 ?
Cs1 As1 O4 Cu1 118.1(3) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 84.6(3) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 110.89(17) . . . 2_556 ?
Cs1 As1 O4 Cu3 -106.4(3) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 -139.9(2) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -124.15(12) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 -127.77(12) 5_666 . . . ?
Cs1 Cu1 O1 Cs1 108.09(9) 5_666 . . 1_565 ?
Cs1 Cu1 O1 Cs1 124.15(12) 1_565 . . . ?
Cs1 Cu1 O1 As1 48.1(9) 5_666 . . . ?
Cs1 Cu1 O1 As1 -60.0(9) 1_565 . . . ?
Cs1 Cu1 O1 As1 175.9(10) . . . . ?
Cu1 Cu2 O5 Cu2 116.4(2) . . . 4 ?
Cu1 Cu2 O5 Cu3 -107.9(2) . . . . ?
Cu1 Cu3 O5 Cu1 179.999(0) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 -114.25(19) . . . 4 ?
Cu1 Cu3 O5 Cu2 108.9(2) . . . . ?
Cu1 Cu3 O5 Cu2 -71.1(2) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 65.74(19) 7_565 . . 4 ?
Cu2 Cu1 O1 Cs1 167.36(12) . . . 1_565 ?
Cu2 Cu1 O1 Cs1 -68.5(2) . . . . ?
Cu2 Cu1 O1 As1 107.4(9) . . . . ?
Cu3 Cu1 O1 Cs1 -68.84(18) . . . 1_565 ?
Cu3 Cu1 O1 Cs1 55.3(2) . . . . ?
Cu3 Cu1 O1 As1 -128.8(8) . . . . ?
Cl1 Cu2 O5 Cu1 -91.22(11) 4 . . . ?
Cl1 Cu2 O5 Cu2 25.15(15) 4 . . 4 ?
Cl1 Cu2 O5 Cu3 160.92(12) 4 . . . ?
O1 As1 O2 Cs1 -45.46(19) . . . 5_666 ?
O1 As1 O2 Cu1 45.6(4) . . . 5_676 ?
O1 As1 O2 Cu2 -178.99(18) . . . 8_565 ?
O1 As1 O3 Cs1 -40.91(17) . . . . ?
O1 As1 O3 Cu1 54.2(3) . . . 5_666 ?
O1 As1 O3 Cu2 -177.71(19) . . . 5_666 ?
O1 As1 O4 Cs1 -53.92(18) . . . 1_565 ?
O1 As1 O4 Cu1 30.6(4) . . . 2_556 ?
O1 As1 O4 Cu3 166.2(2) . . . 2_556 ?
O2 As1 O1 Cs1 -69.56(15) . . . 1_565 ?
O2 As1 O1 Cs1 166.25(13) . . . . ?
O2 As1 O1 Cu1 -9.7(10) . . . . ?
O2 As1 O3 Cs1 -165.69(11) . . . . ?
O2 As1 O3 Cu1 -70.6(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.5(2) . . . 5_666 ?
O2 As1 O4 Cs1 69.97(13) . . . 1_565 ?
O2 As1 O4 Cu1 154.5(3) . . . 2_556 ?
O2 As1 O4 Cu3 -69.9(2) . . . 2_556 ?
O2 Cu1 O1 Cs1 172.55(10) 5_676 . . . ?
O2 Cu1 O1 Cs1 48.40(11) 5_676 . . 1_565 ?
O2 Cu1 O1 As1 -11.6(9) 5_676 . . . ?
O2 Cu2 O5 Cu1 171.75(13) 8_564 . . . ?
O2 Cu2 O5 Cu2 -71.88(16) 8_564 . . 4 ?
O2 Cu2 O5 Cu3 63.88(18) 8_564 . . . ?
O3 As1 O1 Cs1 167.82(11) . . . 1_565 ?
O3 As1 O1 Cs1 43.63(16) . . . . ?
O3 As1 O1 Cu1 -132.3(9) . . . . ?
O3 As1 O2 Cs1 76.13(14) . . . 5_666 ?
O3 As1 O2 Cu1 167.2(3) . . . 5_676 ?
O3 As1 O2 Cu2 -57.4(2) . . . 8_565 ?
O3 As1 O4 Cs1 -170.76(11) . . . 1_565 ?
O3 As1 O4 Cu1 -86.2(3) . . . 2_556 ?
O3 As1 O4 Cu3 49.4(2) . . . 2_556 ?
O3 Cu1 O1 Cs1 -77.82(13) 5_666 . . . ?
O3 Cu1 O1 Cs1 158.03(10) 5_666 . . 1_565 ?
O3 Cu1 O1 As1 98.1(9) 5_666 . . . ?
O3 Cu2 O5 Cu1 -7.89(13) 5_666 . . . ?
O3 Cu2 O5 Cu2 108.48(16) 5_666 . . 4 ?
O3 Cu2 O5 Cu3 -115.76(18) 5_666 . . . ?
O4 As1 O1 Cs1 51.27(15) . . . 1_565 ?
O4 As1 O1 Cs1 -72.92(16) . . . . ?
O4 As1 O1 Cu1 111.2(9) . . . . ?
O4 As1 O2 Cs1 -166.05(12) . . . 5_666 ?
O4 As1 O2 Cu1 -75.0(3) . . . 5_676 ?
O4 As1 O2 Cu2 60.4(2) . . . 8_565 ?
O4 As1 O3 Cs1 75.94(13) . . . . ?
O4 As1 O3 Cu1 171.1(2) . . . 5_666 ?
O4 As1 O3 Cu2 -60.9(2) . . . 5_666 ?
O4 Cu1 O1 Cs1 68.00(13) 2_556 . . . ?
O4 Cu1 O1 Cs1 -56.15(11) 2_556 . . 1_565 ?
O4 Cu1 O1 As1 -116.1(9) 2_556 . . . ?
O4 Cu3 O5 Cu1 13.79(14) 2_556 . . . ?
O4 Cu3 O5 Cu1 -166.21(14) 8_564 . . . ?
O4 Cu3 O5 Cu2 -100.46(16) 2_556 . . 4 ?
O4 Cu3 O5 Cu2 -57.26(18) 8_564 . . . ?
O4 Cu3 O5 Cu2 79.54(16) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 122.74(18) 2_556 . . . ?
O5 Cu2 O5 Cu1 70.79(11) 4_545 . . . ?
O5 Cu2 O5 Cu2 -172.84(16) 4_545 . . 4 ?
O5 Cu2 O5 Cu3 -37.08(16) 4_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.256
_oxdiff_exptl_absorpt_empirical_full_min 0.411
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.705(3) 14514 7032 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1823(19) 0 4448 nmt -0.4843 1.5574 -0.0116 -0.4915 -0.4834 -0.0026 0.0059
0.0017 1.0001
3 0.1131(17) 0 4691 nmt 0.4819 -1.5588 0.0113 -0.4924 -0.4817 -0.0036 -0.0010
0.0018 -0.9998

_twin_special_details            
;
Component 2 rotated by -118.9643° 
around [-0.01 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
Component 3 rotated by 179.9865° 
around [0.95 -0.32 -0.00] (reciprocal) or [0.69 -0.72 0.01] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_14_290_00
_database_code_depnum_ccdc_archive 'CCDC 2480026'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.30650(10)
_cell_length_b                   6.30650(10)
_cell_length_c                   8.3884(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     288.926(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8701
_cell_measurement_temperature    290(1)
_cell_measurement_theta_max      37.6050
_cell_measurement_theta_min      2.4230
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.109
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0307
-2 -6 -6 0.0448
-8 2 -5 0.0397
-7 8 0 0.0392
-4 9 3 0.0470
-2 8 5 0.0476
5 3 6 0.0488
4 2 -8 0.0392
7 1 0 0.0349
5 0 9 0.0554
1 -2 12 0.0502
-1 2 -12 0.0493
-4 -2 8 0.0439
-6 -2 3 0.0457
-1 8 -3 0.0373
2 7 0 0.0407
-4 7 -6 0.0475
5 -7 7 0.0450
0 -8 3 0.0481
-3 -5 -1 0.0472
5 -5 -9 0.0403
-7 4 7 0.0397
-3 4 10 0.0481
1 -2 0 0.0343

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9966 -0.9998 -0.0043 0.0062 -0.1200 0.0486
-1.7391 -5.6354 -5.8892 0.0082 -0.6004 -0.7996
-7.6920 1.8700 -5.0963 -0.0000 0.2786 -0.9604
-7.0286 8.2217 0.4359 -0.0088 0.9679 -0.2513
-3.9570 8.5312 3.2967 -0.0102 0.9723 0.2337
-1.9384 7.8855 4.5130 -0.0100 0.8822 0.4709
4.8359 2.6354 6.1839 -0.0051 0.2422 0.9702
4.1357 2.0935 -8.2920 0.9678 0.0088 0.2514
6.8702 1.4495 0.2573 0.4823 0.0023 0.8760
4.9040 -0.2808 9.2841 -0.3857 -0.0063 0.9226
0.8182 -1.5076 11.6550 -0.8750 -0.0099 0.4841
-0.5872 1.5555 -11.6407 0.8907 0.0100 -0.4544
-4.4769 -2.0903 7.7590 -0.9501 -0.0085 -0.3119
-6.3990 -1.8031 2.8946 -0.7006 -0.0049 -0.7135
-0.8369 7.7848 -3.2586 0.6134 0.7446 0.2633
1.8741 6.5865 -0.3371 0.5024 0.6081 0.6147
-4.2554 7.4712 -6.3624 0.6109 0.7438 -0.2712
5.2488 -6.7948 7.0784 -0.5644 -0.6882 0.4559
0.3930 -7.6689 2.8057 -0.6015 -0.7299 -0.3249
-3.2707 -5.4722 -1.3258 -0.4063 -0.4907 -0.7708
4.7440 -4.5833 -9.4080 0.7176 -0.6800 -0.1504
-7.3203 4.2035 6.6603 -0.6979 0.6598 -0.2787
-3.3831 4.4907 10.0563 -0.6861 0.6509 0.3248
0.9994 -1.9998 -0.0015 -0.0489 -0.2191 -0.0144

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.570
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0612688000
_diffrn_orient_matrix_UB_12      0.0551386000
_diffrn_orient_matrix_UB_13      -0.0722416000
_diffrn_orient_matrix_UB_21      -0.0210558000
_diffrn_orient_matrix_UB_22      0.0990074000
_diffrn_orient_matrix_UB_23      0.0134328000
_diffrn_orient_matrix_UB_31      0.1125600000
_diffrn_orient_matrix_UB_32      0.0634366000
_diffrn_orient_matrix_UB_33      0.0418364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                585
_reflns_number_total             615
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0191(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.169
_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)+(0.0128P)²+0.8470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Cs1A Cs 1.0000 1.0000 0.971(3) 0.052(6) Uani 0.37(4) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.931(4) 0.030(4) Uani 0.13(4) 6 d S T P . .
As1 As 0.3333 0.6667 0.80661(4) 0.01172(10) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22238(6) 0.01710(13) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0386(2) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0407(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0020(4) 0.0374(12) Uani 1 6 d S T P . .
O2 O 0.0458(4) 0.5229(2) 0.7366(2) 0.0403(8) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4477(3) 0.0117(5) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.49(5) 7_777 ?
Cs1A Cs1B 0.83(5) 7_777 ?
Cs1A O1 3.6482(16) 7_667 ?
Cs1A O1 3.6504(19) 1_665 ?
Cs1A O1 3.6504(19) 1_655 ?
Cs1A O1 3.6482(16) 7_677 ?
Cs1A O1 3.6482(16) 7_777 ?
Cs1A O1 3.6504(19) . ?
Cs1A O2 3.724(14) 3_665 ?
Cs1A O2 3.724(14) 1_665 ?
Cs1A O2 3.724(14) 2_665 ?
Cs1A O2 3.724(14) 1_655 ?
Cs1B Cs1A 0.83(5) 7_777 ?
Cs1B Cs1B 1.16(7) 7_777 ?
Cs1B Cl1 3.61(3) . ?
Cs1B O1 3.685(5) 7_677 ?
Cs1B O1 3.685(5) 7_777 ?
Cs1B O1 3.685(5) 7_667 ?
Cs1B O2 3.558(15) 2_775 ?
Cs1B O2 3.558(15) 3_665 ?
Cs1B O2 3.558(15) 1_665 ?
Cs1B O2 3.558(15) 3_565 ?
Cs1B O2 3.558(15) 2_665 ?
Cs1B O2 3.558(15) 1_655 ?
As1 Cs1A 3.893(9) 1_445 ?
As1 Cs1A 3.893(9) 1_455 ?
As1 Cs1A 4.092(12) 7_677 ?
As1 Cs1A 4.092(12) 7_777 ?
As1 Cs1B 3.787(9) 1_445 ?
As1 Cs1B 3.787(9) 1_455 ?
As1 O1 1.639(3) . ?
As1 O2 1.677(2) 3_565 ?
As1 O2 1.677(2) . ?
As1 O2 1.677(2) 2_665 ?
Cu1 Cs1A 3.986(10) 7_676 ?
Cu1 Cs1B 3.861(11) 7_776 ?
Cu1 Cs1B 3.861(11) 7_666 ?
Cu1 Cs1B 3.861(11) 7_676 ?
Cu1 Cu2 2.9559(4) . ?
Cu1 Cu2 2.9559(4) 3_565 ?
Cu1 Cu2 2.9559(4) 2_665 ?
Cu1 O1 1.849(3) 1_554 ?
Cu1 O2 2.099(2) 7_566 ?
Cu1 O2 2.099(2) 9_666 ?
Cu1 O2 2.099(2) 8_556 ?
Cu1 O3 1.890(3) . ?
Cu2 Cu1 2.9559(4) 7_566 ?
Cu2 O2 2.0005(19) . ?
Cu2 O2 2.0005(19) 7_566 ?
Cu2 O3 1.8727(6) . ?
Cu2 O3 1.8727(6) 7_566 ?
Cl1 Cs1A 3.95(3) 7_776 ?
Cl1 Cs1B 3.61(3) 7_776 ?
O1 Cs1A 3.6504(19) 1_455 ?
O1 Cs1A 3.6482(16) 7_677 ?
O1 Cs1A 3.650(2) 1_445 ?
O1 Cs1A 3.6482(18) 7_667 ?
O1 Cs1A 3.6482(18) 7_777 ?
O1 Cs1B 3.685(5) 7_677 ?
O1 Cs1B 3.685(5) 7_667 ?
O1 Cs1B 3.690(5) 1_455 ?
O1 Cs1B 3.685(5) 7_777 ?
O1 Cu1 1.849(3) 1_556 ?
O2 Cs1A 3.724(14) 1_445 ?
O2 Cs1A 3.724(14) 1_455 ?
O2 Cs1B 3.558(15) 1_445 ?
O2 Cs1B 3.558(15) 1_455 ?
O2 Cu1 2.099(2) 7_566 ?
O3 Cu2 1.8727(6) 3_565 ?
O3 Cu2 1.8727(6) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(2) 7_777 7_777 ?
Cs1A Cs1A O1 85.9(4) 7_777 1_655 ?
Cs1A Cs1A O1 86.4(4) 7_777 7_667 ?
Cs1A Cs1A O1 86.4(4) 7_777 7_677 ?
Cs1A Cs1A O1 85.9(4) 7_777 1_665 ?
Cs1A Cs1A O1 86.4(4) 7_777 7_777 ?
Cs1A Cs1A O1 85.9(4) 7_777 . ?
Cs1A Cs1A O2 121.8(4) 7_777 1_665 ?
Cs1A Cs1A O2 121.8(3) 7_777 1_655 ?
Cs1A Cs1A O2 121.8(4) 7_777 2_665 ?
Cs1A Cs1A O2 121.8(4) 7_777 3_665 ?
Cs1B Cs1A O1 85.9(4) 7_777 1_665 ?
Cs1B Cs1A O1 86.4(4) 7_777 7_677 ?
Cs1B Cs1A O1 85.9(4) 7_777 1_655 ?
Cs1B Cs1A O1 86.4(4) 7_777 7_667 ?
Cs1B Cs1A O1 85.9(4) 7_777 . ?
Cs1B Cs1A O1 86.4(4) 7_777 7_777 ?
Cs1B Cs1A O2 121.8(3) 7_777 2_665 ?
Cs1B Cs1A O2 121.8(3) 7_777 1_665 ?
Cs1B Cs1A O2 121.8(3) 7_777 3_665 ?
Cs1B Cs1A O2 121.8(3) 7_777 1_655 ?
O1 Cs1A O1 119.61(9) 7_677 7_777 ?
O1 Cs1A O1 59.85(3) 7_777 1_655 ?
O1 Cs1A O1 59.85(3) 7_677 . ?
O1 Cs1A O1 119.61(9) 7_777 7_667 ?
O1 Cs1A O1 119.49(10) 1_655 . ?
O1 Cs1A O1 59.85(3) 7_677 1_665 ?
O1 Cs1A O1 172.3(8) 7_677 1_655 ?
O1 Cs1A O1 59.85(3) 7_777 1_665 ?
O1 Cs1A O1 59.85(3) 7_667 1_655 ?
O1 Cs1A O1 172.3(8) 7_667 1_665 ?
O1 Cs1A O1 59.85(3) 7_667 . ?
O1 Cs1A O1 119.49(10) 1_655 1_665 ?
O1 Cs1A O1 172.3(8) 7_777 . ?
O1 Cs1A O1 119.49(10) . 1_665 ?
O1 Cs1A O1 119.61(9) 7_677 7_667 ?
O1 Cs1A O2 43.35(10) 1_665 1_665 ?
O1 Cs1A O2 96.0(2) . 1_665 ?
O1 Cs1A O2 43.35(10) 1_655 1_655 ?
O1 Cs1A O2 48.28(10) 7_677 1_665 ?
O1 Cs1A O2 88.05(19) 7_777 1_655 ?
O1 Cs1A O2 143.0(6) 7_667 1_665 ?
O1 Cs1A O2 137.4(5) 1_665 1_655 ?
O1 Cs1A O2 48.28(10) 7_777 3_665 ?
O1 Cs1A O2 143.0(6) 7_677 1_655 ?
O1 Cs1A O2 96.0(2) 1_655 2_665 ?
O1 Cs1A O2 48.28(10) 7_667 1_655 ?
O1 Cs1A O2 43.35(10) . 2_665 ?
O1 Cs1A O2 96.0(2) . 1_655 ?
O1 Cs1A O2 137.4(5) 1_665 2_665 ?
O1 Cs1A O2 96.0(2) 1_665 3_665 ?
O1 Cs1A O2 43.35(10) 1_655 3_665 ?
O1 Cs1A O2 137.4(5) . 3_665 ?
O1 Cs1A O2 88.05(19) 7_777 1_665 ?
O1 Cs1A O2 88.05(19) 7_677 2_665 ?
O1 Cs1A O2 137.4(5) 1_655 1_665 ?
O1 Cs1A O2 143.0(6) 7_777 2_665 ?
O1 Cs1A O2 143.0(6) 7_677 3_665 ?
O1 Cs1A O2 48.29(10) 7_667 2_665 ?
O1 Cs1A O2 88.05(19) 7_667 3_665 ?
O2 Cs1A O2 94.7(5) 3_665 2_665 ?
O2 Cs1A O2 94.7(5) 2_665 1_665 ?
O2 Cs1A O2 94.7(5) 3_665 1_665 ?
O2 Cs1A O2 42.84(18) 3_665 1_655 ?
O2 Cs1A O2 57.6(2) 2_665 1_655 ?
O2 Cs1A O2 115.7(7) 1_655 1_665 ?
Cs1A Cs1B Cs1B 0.00(2) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(17) 7_777 . ?
Cs1A Cs1B O1 81.2(5) 7_777 7_677 ?
Cs1A Cs1B O1 81.2(5) 7_777 7_777 ?
Cs1A Cs1B O1 81.2(5) 7_777 7_667 ?
Cs1A Cs1B O2 117.2(5) 7_777 2_775 ?
Cs1A Cs1B O2 117.2(5) 7_777 1_655 ?
Cs1A Cs1B O2 117.2(5) 7_777 3_665 ?
Cs1A Cs1B O2 117.2(5) 7_777 2_665 ?
Cs1A Cs1B O2 117.2(5) 7_777 1_665 ?
Cs1A Cs1B O2 117.2(5) 7_777 3_565 ?
Cs1B Cs1B Cl1 180.000(16) 7_777 . ?
Cs1B Cs1B O1 81.2(5) 7_777 7_777 ?
Cs1B Cs1B O1 81.2(5) 7_777 7_667 ?
Cs1B Cs1B O1 81.2(5) 7_777 7_677 ?
Cs1B Cs1B O2 117.2(5) 7_777 3_665 ?
Cs1B Cs1B O2 117.2(5) 7_777 3_565 ?
Cs1B Cs1B O2 117.2(5) 7_777 1_655 ?
Cs1B Cs1B O2 117.2(5) 7_777 1_665 ?
Cs1B Cs1B O2 117.2(5) 7_777 2_665 ?
Cs1B Cs1B O2 117.2(5) 7_777 2_775 ?
Cl1 Cs1B O1 98.8(5) . 7_677 ?
Cl1 Cs1B O1 98.8(5) . 7_777 ?
Cl1 Cs1B O1 98.8(5) . 7_667 ?
O1 Cs1B O1 117.7(3) 7_777 7_667 ?
O1 Cs1B O1 117.7(3) 7_677 7_667 ?
O1 Cs1B O1 117.7(3) 7_677 7_777 ?
O2 Cs1B Cl1 62.8(5) 1_655 . ?
O2 Cs1B Cl1 62.8(5) 2_665 . ?
O2 Cs1B Cl1 62.8(5) 3_565 . ?
O2 Cs1B Cl1 62.8(5) 2_775 . ?
O2 Cs1B Cl1 62.8(5) 3_665 . ?
O2 Cs1B Cl1 62.8(5) 1_665 . ?
O2 Cs1B O1 149.7(6) 3_665 7_677 ?
O2 Cs1B O1 90.04(16) 3_565 7_667 ?
O2 Cs1B O1 49.18(8) 2_665 7_667 ?
O2 Cs1B O1 90.03(16) 2_665 7_677 ?
O2 Cs1B O1 149.7(6) 3_565 7_777 ?
O2 Cs1B O1 149.7(6) 1_655 7_677 ?
O2 Cs1B O1 149.7(6) 1_665 7_667 ?
O2 Cs1B O1 49.18(8) 1_665 7_677 ?
O2 Cs1B O1 49.18(8) 2_775 7_777 ?
O2 Cs1B O1 90.03(16) 2_775 7_677 ?
O2 Cs1B O1 90.03(16) 3_665 7_667 ?
O2 Cs1B O1 49.18(8) 3_565 7_677 ?
O2 Cs1B O1 49.18(8) 1_655 7_667 ?
O2 Cs1B O1 49.18(8) 3_665 7_777 ?
O2 Cs1B O1 149.7(6) 2_775 7_667 ?
O2 Cs1B O1 149.7(6) 2_665 7_777 ?
O2 Cs1B O1 90.04(16) 1_665 7_777 ?
O2 Cs1B O1 90.03(16) 1_655 7_777 ?
O2 Cs1B O2 124.8(9) 3_665 3_565 ?
O2 Cs1B O2 100.7(6) 3_665 1_665 ?
O2 Cs1B O2 60.5(3) 3_665 2_775 ?
O2 Cs1B O2 100.7(6) 2_775 3_565 ?
O2 Cs1B O2 100.7(6) 1_655 2_775 ?
O2 Cs1B O2 100.7(6) 2_665 1_665 ?
O2 Cs1B O2 44.9(2) 3_665 1_655 ?
O2 Cs1B O2 124.8(9) 1_655 1_665 ?
O2 Cs1B O2 124.8(9) 2_665 2_775 ?
O2 Cs1B O2 60.5(3) 2_665 1_655 ?
O2 Cs1B O2 100.7(6) 3_665 2_665 ?
O2 Cs1B O2 44.9(2) 2_665 3_565 ?
O2 Cs1B O2 44.9(2) 1_665 2_775 ?
O2 Cs1B O2 100.7(6) 1_655 3_565 ?
O2 Cs1B O2 60.5(3) 1_665 3_565 ?
Cs1A As1 Cs1A 108.2(4) 1_455 1_445 ?
Cs1A As1 Cs1A 104.75(4) 1_455 7_777 ?
Cs1A As1 Cs1A 104.75(4) 1_445 7_677 ?
Cs1A As1 Cs1A 100.8(4) 7_677 7_777 ?
Cs1A As1 Cs1A 6.4(7) 1_455 7_677 ?
Cs1A As1 Cs1A 104.75(4) 1_445 7_777 ?
Cs1A As1 Cs1A 104.75(4) . 7_677 ?
Cs1A As1 Cs1A 108.2(4) 1_445 . ?
Cs1A As1 Cs1A 6.4(7) . 7_777 ?
Cs1A As1 Cs1A 108.2(4) 1_455 . ?
Cs1B As1 Cs1A 4.8(4) . . ?
Cs1B As1 Cs1A 110.6(4) 1_445 1_455 ?
Cs1B As1 Cs1A 110.6(4) 1_455 . ?
Cs1B As1 Cs1A 110.6(4) . 1_455 ?
Cs1B As1 Cs1A 107.6(2) 1_445 7_777 ?
Cs1B As1 Cs1A 110.6(4) 1_455 1_445 ?
Cs1B As1 Cs1A 4.8(4) 1_455 1_455 ?
Cs1B As1 Cs1A 4.8(4) 1_445 1_445 ?
Cs1B As1 Cs1A 107.6(2) 1_455 7_777 ?
Cs1B As1 Cs1A 107.6(2) 1_445 7_677 ?
Cs1B As1 Cs1A 11.2(7) . 7_777 ?
Cs1B As1 Cs1A 107.6(2) . 7_677 ?
Cs1B As1 Cs1A 110.6(4) 1_445 . ?
Cs1B As1 Cs1A 110.6(4) . 1_445 ?
Cs1B As1 Cs1A 11.2(7) 1_455 7_677 ?
Cs1B As1 Cs1B 112.7(4) 1_455 . ?
Cs1B As1 Cs1B 112.7(4) 1_455 1_445 ?
Cs1B As1 Cs1B 112.7(4) 1_445 . ?
O1 As1 Cs1A 62.9(3) . 7_777 ?
O1 As1 Cs1A 69.3(4) . 1_445 ?
O1 As1 Cs1A 69.3(4) . 1_455 ?
O1 As1 Cs1A 62.9(3) . 7_677 ?
O1 As1 Cs1A 69.3(4) . . ?
O1 As1 Cs1B 74.0(5) . . ?
O1 As1 Cs1B 74.0(5) . 1_445 ?
O1 As1 Cs1B 74.0(5) . 1_455 ?
O1 As1 O2 110.50(7) . . ?
O1 As1 O2 110.50(7) . 2_665 ?
O1 As1 O2 110.50(7) . 3_565 ?
O2 As1 Cs1A 71.69(19) 3_565 1_455 ?
O2 As1 Cs1A 75.11(18) . 7_677 ?
O2 As1 Cs1A 71.70(19) . 1_455 ?
O2 As1 Cs1A 179.8(4) 2_665 1_455 ?
O2 As1 Cs1A 173.4(3) 2_665 7_677 ?
O2 As1 Cs1A 71.70(19) . 1_445 ?
O2 As1 Cs1A 71.69(19) 2_665 1_445 ?
O2 As1 Cs1A 179.8(4) 3_565 1_445 ?
O2 As1 Cs1A 75.11(18) 3_565 7_677 ?
O2 As1 Cs1A 179.8(4) . . ?
O2 As1 Cs1A 71.70(19) 2_665 . ?
O2 As1 Cs1A 75.11(18) 3_565 7_777 ?
O2 As1 Cs1A 75.11(18) 2_665 7_777 ?
O2 As1 Cs1A 71.70(19) 3_565 . ?
O2 As1 Cs1A 173.4(3) . 7_777 ?
O2 As1 Cs1B 69.3(2) 2_665 . ?
O2 As1 Cs1B 69.3(2) . 1_445 ?
O2 As1 Cs1B 175.5(5) . . ?
O2 As1 Cs1B 69.3(2) . 1_455 ?
O2 As1 Cs1B 69.3(2) 2_665 1_445 ?
O2 As1 Cs1B 69.3(2) 3_565 1_455 ?
O2 As1 Cs1B 69.3(2) 3_565 . ?
O2 As1 Cs1B 175.5(5) 2_665 1_455 ?
O2 As1 Cs1B 175.5(5) 3_565 1_445 ?
O2 As1 O2 108.42(7) . 3_565 ?
O2 As1 O2 108.42(7) 3_565 2_665 ?
O2 As1 O2 108.42(7) . 2_665 ?
Cs1B Cu1 Cs1A 107.2(4) 7_666 7_676 ?
Cs1B Cu1 Cs1A 4.6(4) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.2(4) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.5(5) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.5(5) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.5(5) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.2(3) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.0(3) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.2(3) . 7_676 ?
Cu2 Cu1 Cs1B 88.4(4) . 7_676 ?
Cu2 Cu1 Cs1B 88.4(4) . 7_666 ?
Cu2 Cu1 Cs1B 147.4(5) . 7_776 ?
Cu2 Cu1 Cs1B 88.4(4) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.4(4) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.4(4) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.4(5) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.4(4) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.4(5) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.467(9) 3_565 . ?
Cu2 Cu1 Cu2 64.467(9) . 2_665 ?
Cu2 Cu1 Cu2 64.467(9) 3_565 2_665 ?
O1 Cu1 Cs1A 66.0(3) 1_554 7_676 ?
O1 Cu1 Cs1B 70.6(5) 1_554 7_666 ?
O1 Cu1 Cs1B 70.6(5) 1_554 7_776 ?
O1 Cu1 Cs1B 70.6(5) 1_554 7_676 ?
O1 Cu1 Cu2 141.983(6) 1_554 3_565 ?
O1 Cu1 Cu2 141.984(6) 1_554 2_665 ?
O1 Cu1 Cu2 141.983(6) 1_554 . ?
O1 Cu1 O2 99.43(5) 1_554 8_556 ?
O1 Cu1 O2 99.43(5) 1_554 7_566 ?
O1 Cu1 O2 99.43(5) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.4(3) 8_556 7_676 ?
O2 Cu1 Cs1A 67.42(13) 7_566 7_676 ?
O2 Cu1 Cs1A 67.42(13) 9_666 7_676 ?
O2 Cu1 Cs1B 170.0(5) 9_666 7_666 ?
O2 Cu1 Cs1B 170.0(5) 7_566 7_776 ?
O2 Cu1 Cs1B 65.76(16) 7_566 7_676 ?
O2 Cu1 Cs1B 65.76(16) 9_666 7_776 ?
O2 Cu1 Cs1B 65.76(16) 8_556 7_776 ?
O2 Cu1 Cs1B 170.0(5) 8_556 7_676 ?
O2 Cu1 Cs1B 65.76(16) 8_556 7_666 ?
O2 Cu1 Cs1B 65.76(16) 7_566 7_666 ?
O2 Cu1 Cs1B 65.76(16) 9_666 7_676 ?
O2 Cu1 Cu2 100.06(5) 7_566 2_665 ?
O2 Cu1 Cu2 100.06(5) 8_556 3_565 ?
O2 Cu1 Cu2 42.55(5) 7_566 . ?
O2 Cu1 Cu2 42.55(5) 8_556 2_665 ?
O2 Cu1 Cu2 100.06(5) 9_666 . ?
O2 Cu1 Cu2 42.55(5) 9_666 3_565 ?
O2 Cu1 Cu2 100.06(5) 8_556 . ?
O2 Cu1 Cu2 100.06(5) 7_566 3_565 ?
O2 Cu1 Cu2 100.06(5) 9_666 2_665 ?
O2 Cu1 O2 117.37(3) 7_566 8_556 ?
O2 Cu1 O2 117.37(3) 9_666 7_566 ?
O2 Cu1 O2 117.37(3) 9_666 8_556 ?
O3 Cu1 Cs1A 114.0(3) . 7_676 ?
O3 Cu1 Cs1B 109.4(5) . 7_676 ?
O3 Cu1 Cs1B 109.4(5) . 7_776 ?
O3 Cu1 Cs1B 109.4(5) . 7_666 ?
O3 Cu1 Cu2 38.016(6) . . ?
O3 Cu1 Cu2 38.016(6) . 2_665 ?
O3 Cu1 Cu2 38.016(6) . 3_565 ?
O3 Cu1 O2 80.57(5) . 7_566 ?
O3 Cu1 O2 80.57(5) . 9_666 ?
O3 Cu1 O2 80.57(5) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 45.20(7) 7_566 . ?
O2 Cu2 Cu1 134.80(7) . . ?
O2 Cu2 Cu1 134.80(7) 7_566 7_566 ?
O2 Cu2 Cu1 45.20(7) . 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 38.43(8) . . ?
O3 Cu2 Cu1 38.43(8) 7_566 7_566 ?
O3 Cu2 Cu1 141.57(8) 7_566 . ?
O3 Cu2 Cu1 141.57(8) . 7_566 ?
O3 Cu2 O2 83.63(10) 7_566 . ?
O3 Cu2 O2 96.37(10) 7_566 7_566 ?
O3 Cu2 O2 83.63(10) . 7_566 ?
O3 Cu2 O2 96.37(10) . . ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(5) . . ?
Cs1B Cl1 Cs1A 0.000(2) 7_776 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1B 180.0 7_776 . ?
Cs1A O1 Cs1A 120.15(4) 7_667 . ?
Cs1A O1 Cs1A 119.61(10) 7_677 7_777 ?
Cs1A O1 Cs1A 119.61(10) 7_677 7_667 ?
Cs1A O1 Cs1A 120.15(4) 7_677 1_445 ?
Cs1A O1 Cs1A 7.7(8) 7_667 1_445 ?
Cs1A O1 Cs1A 119.61(9) 7_777 7_667 ?
Cs1A O1 Cs1A 7.7(8) 7_677 1_455 ?
Cs1A O1 Cs1A 119.49(11) 1_455 . ?
Cs1A O1 Cs1A 120.15(4) 7_777 1_455 ?
Cs1A O1 Cs1A 120.15(3) 7_777 1_445 ?
Cs1A O1 Cs1A 120.15(4) 7_667 1_455 ?
Cs1A O1 Cs1A 119.49(11) 1_455 1_445 ?
Cs1A O1 Cs1A 120.15(4) 7_677 . ?
Cs1A O1 Cs1A 7.7(8) 7_777 . ?
Cs1A O1 Cs1A 119.49(10) . 1_445 ?
Cs1A O1 Cs1B 12.9(8) 1_445 7_667 ?
Cs1A O1 Cs1B 12.9(8) . 7_777 ?
Cs1A O1 Cs1B 118.92(15) 7_777 7_667 ?
Cs1A O1 Cs1B 120.17(6) 7_777 1_455 ?
Cs1A O1 Cs1B 5.2(4) 7_667 7_667 ?
Cs1A O1 Cs1B 5.2(4) 1_455 1_455 ?
Cs1A O1 Cs1B 120.25(5) 1_455 7_777 ?
Cs1A O1 Cs1B 118.72(16) 1_445 1_455 ?
Cs1A O1 Cs1B 120.25(6) 1_445 7_777 ?
Cs1A O1 Cs1B 118.92(15) 7_677 7_777 ?
Cs1A O1 Cs1B 118.92(16) 7_677 7_667 ?
Cs1A O1 Cs1B 5.2(4) 7_777 7_777 ?
Cs1A O1 Cs1B 120.25(5) 1_455 7_667 ?
Cs1A O1 Cs1B 118.92(15) 7_667 7_777 ?
Cs1A O1 Cs1B 120.25(5) . 7_667 ?
Cs1A O1 Cs1B 5.2(4) 7_677 7_677 ?
Cs1A O1 Cs1B 12.9(8) 7_677 1_455 ?
Cs1A O1 Cs1B 118.92(15) 7_777 7_677 ?
Cs1A O1 Cs1B 120.17(6) 7_667 1_455 ?
Cs1A O1 Cs1B 118.92(15) 7_667 7_677 ?
Cs1A O1 Cs1B 118.72(16) . 1_455 ?
Cs1A O1 Cs1B 12.9(8) 1_455 7_677 ?
Cs1A O1 Cs1B 120.25(5) . 7_677 ?
Cs1A O1 Cs1B 120.25(5) 1_445 7_677 ?
Cs1B O1 Cs1B 117.7(3) 7_677 7_667 ?
Cs1B O1 Cs1B 120.82(10) 7_667 1_455 ?
Cs1B O1 Cs1B 18.1(10) 7_677 1_455 ?
Cs1B O1 Cs1B 117.7(3) 7_777 7_667 ?
Cs1B O1 Cs1B 120.82(10) 7_777 1_455 ?
Cs1B O1 Cs1B 117.7(3) 7_677 7_777 ?
As1 O1 Cs1A 85.9(4) . . ?
As1 O1 Cs1A 85.9(4) . 1_455 ?
As1 O1 Cs1A 85.9(4) . 1_445 ?
As1 O1 Cs1A 93.6(4) . 7_777 ?
As1 O1 Cs1A 93.6(4) . 7_677 ?
As1 O1 Cs1A 93.6(4) . 7_667 ?
As1 O1 Cs1B 80.7(5) . 1_455 ?
As1 O1 Cs1B 98.8(5) . 7_777 ?
As1 O1 Cs1B 98.8(5) . 7_677 ?
As1 O1 Cs1B 98.8(5) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 94.1(4) 1_556 1_445 ?
Cu1 O1 Cs1A 94.1(4) 1_556 1_455 ?
Cu1 O1 Cs1A 86.4(4) 1_556 7_677 ?
Cu1 O1 Cs1A 94.1(4) 1_556 . ?
Cu1 O1 Cs1A 86.4(4) 1_556 7_667 ?
Cu1 O1 Cs1A 86.4(4) 1_556 7_777 ?
Cu1 O1 Cs1B 99.3(5) 1_556 1_455 ?
Cu1 O1 Cs1B 81.2(5) 1_556 7_677 ?
Cu1 O1 Cs1B 81.2(5) 1_556 7_777 ?
Cu1 O1 Cs1B 81.2(5) 1_556 7_667 ?
Cs1A O2 Cs1A 115.7(7) 1_445 1_455 ?
Cs1B O2 Cs1A 4.6(4) 1_445 1_445 ?
Cs1B O2 Cs1A 120.3(7) 1_455 1_445 ?
Cs1B O2 Cs1A 120.3(7) 1_445 1_455 ?
Cs1B O2 Cs1A 4.6(4) 1_455 1_455 ?
Cs1B O2 Cs1B 124.8(9) 1_445 1_455 ?
As1 O2 Cs1A 83.00(13) . 1_455 ?
As1 O2 Cs1A 83.00(12) . 1_445 ?
As1 O2 Cs1B 84.58(17) . 1_455 ?
As1 O2 Cs1B 84.58(17) . 1_445 ?
As1 O2 Cu1 150.07(11) . 7_566 ?
As1 O2 Cu2 117.69(12) . . ?
Cu1 O2 Cs1A 81.21(6) 7_566 1_445 ?
Cu1 O2 Cs1A 81.21(5) 7_566 1_455 ?
Cu1 O2 Cs1B 81.70(7) 7_566 1_455 ?
Cu1 O2 Cs1B 81.70(7) 7_566 1_445 ?
Cu2 O2 Cs1A 121.0(3) . 1_445 ?
Cu2 O2 Cs1A 121.0(3) . 1_455 ?
Cu2 O2 Cs1B 116.4(5) . 1_445 ?
Cu2 O2 Cs1B 116.4(5) . 1_455 ?
Cu2 O2 Cu1 92.25(9) . 7_566 ?
Cu2 O3 Cu1 103.55(8) 2_665 . ?
Cu2 O3 Cu1 103.55(8) 3_565 . ?
Cu2 O3 Cu1 103.55(8) . . ?
Cu2 O3 Cu2 114.68(6) 3_565 . ?
Cu2 O3 Cu2 114.68(6) 3_565 2_665 ?
Cu2 O3 Cu2 114.68(6) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(4) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(4) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A 0.000(2) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(4) . . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(4) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(4) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 0.000(2) . . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(4) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1A 120.000(2) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(2) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(2) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(2) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(2) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1B 0.000(5) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(4) . . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(2) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(5) . . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(2) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(5) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(5) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(5) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(4) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(2) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(2) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(5) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(5) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(2) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(2) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(5) 1_445 . . 7_677 ?
Cs1A As1 O2 Cs1A 5.7(6) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -111.44(5) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 117.1(6) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1A -117.1(6) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.4(4) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.0(6) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.5(7) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -115.8(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.4(4) 1_455 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.5(7) 1_455 . . 1_445 ?
Cs1A As1 O2 Cu1 -58.6(3) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -52.9(3) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.6(3) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.4(3) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.4(3) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.1(3) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A 0.000(2) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(4) . . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(4) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(2) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 120.000(2) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A 0.000(2) . . . . ?
Cs1B As1 O1 Cs1A -120.000(2) . . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(4) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(2) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(4) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(4) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(4) . . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(2) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(2) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(5) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(5) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B -120.000(5) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B 0.000(2) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B 0.000(2) . . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(5) . . . 7_677 ?
Cs1B As1 O2 Cs1A -4.4(4) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A -121.5(7) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.5(7) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.4(4) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1B 125.8(9) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -125.8(9) 1_455 . . 1_445 ?
Cs1B As1 O2 Cu1 -62.9(4) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 62.9(4) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -117.1(4) 1_445 . . . ?
Cs1B As1 O2 Cu2 117.1(4) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(1) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.91(12) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.09(12) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.91(12) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.09(12) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.000(0) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A -58.6(3) . . . 1_445 ?
O1 As1 O2 Cs1A 58.6(3) . . . 1_455 ?
O1 As1 O2 Cs1B -62.9(4) . . . 1_445 ?
O1 As1 O2 Cs1B 62.9(4) . . . 1_455 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A -60.000(4) . . . 7_677 ?
O2 As1 O1 Cs1A 179.999(2) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A -60.001(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 59.999(4) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 60.000(2) . . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A 60.000(2) . . . 7_667 ?
O2 As1 O1 Cs1A 180.000(4) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 179.999(2) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A -60.000(2) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A -60.001(1) 3_565 . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.000(4) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 59.999(4) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(4) . . . 1_455 ?
O2 As1 O1 Cs1B 179.999(2) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 59.999(5) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(4) . . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(4) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -60.001(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(2) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(2) . . . 7_777 ?
O2 As1 O1 Cs1B 59.999(5) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(2) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(4) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(5) . . . 7_677 ?
O2 As1 O2 Cs1A 62.7(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A 179.8(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A -62.7(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1A -179.8(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -58.3(5) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 58.3(5) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -175.8(4) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 175.8(4) 3_565 . . 1_445 ?
O2 As1 O2 Cu1 -121.24(8) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.24(8) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.76(8) 2_665 . . . ?
O2 As1 O2 Cu2 58.76(8) 3_565 . . . ?
O2 Cu1 O3 Cu2 -0.001(0) 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 119.999(0) 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.91(12) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.09(12) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.10(12) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.91(12) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.648
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_aver-ascscl-t-rep_05_360_00
_database_code_depnum_ccdc_archive 'CCDC 2480030'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3151(2)
_cell_length_b                   6.3151(2)
_cell_length_c                   8.3897(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.76(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9020
_cell_measurement_temperature    360(1)
_cell_measurement_theta_max      41.6070
_cell_measurement_theta_min      2.4080
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.057
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0307
-7 2 -6 0.0448
-6 8 -5 0.0397
1 7 0 0.0392
5 4 3 0.0470
6 2 5 0.0476
7 -5 6 0.0488
6 -4 -8 0.0392
8 -7 0 0.0349
5 -5 9 0.0554
-1 -1 12 0.0502
1 1 -12 0.0493
-7 4 8 0.0439
-8 6 3 0.0457
7 1 -3 0.0373
8 -2 0 0.0407
3 4 -6 0.0475
-2 -5 7 0.0450
-7 0 3 0.0481
-9 3 -1 0.0472
0 -5 -9 0.0403
-3 7 7 0.0397
1 3 10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0015 -0.9989 -0.0013 0.0062 -0.1200 0.0486
-7.3771 1.7221 -5.8927 0.0082 -0.6004 -0.7996
-5.8349 7.6925 -5.1181 -0.0000 0.2786 -0.9604
1.1811 7.0475 0.4144 -0.0088 0.9679 -0.2513
4.5671 3.9787 3.2837 -0.0102 0.9723 0.2337
5.9435 1.9595 4.5058 -0.0100 0.8822 0.4709
7.4792 -4.8255 6.1967 -0.0051 0.2422 0.9702
6.2459 -4.1468 -8.2814 0.9678 0.0088 0.2514
8.3360 -6.8717 0.2758 0.4823 0.0023 0.8760
4.6274 -4.8940 9.2979 -0.3857 -0.0063 0.9226
-0.6970 -0.8042 11.6581 -0.8750 -0.0099 0.4841
0.9764 0.5733 -11.6431 0.8907 0.0100 -0.4544
-6.5843 4.4875 7.7475 -0.9501 -0.0085 -0.3119
-8.2198 6.4041 2.8776 -0.7006 -0.0049 -0.7135
6.9526 0.8458 -3.2630 0.6134 0.7446 0.2633
8.4687 -1.8647 -0.3337 0.5024 0.6081 0.6147
3.2147 4.2614 -6.3763 0.6109 0.7438 -0.2712
-1.5429 -5.2532 7.0948 -0.5644 -0.6882 0.4559
-7.2812 -0.4021 2.8089 -0.6015 -0.7299 -0.3249
-8.7524 3.2616 -1.3334 -0.4063 -0.4907 -0.7708
0.1761 -4.7684 -9.3940 0.7176 -0.6800 -0.1504
-3.1363 7.3417 6.6392 -0.6979 0.6598 -0.2787
1.0947 3.4075 10.0461 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15856
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.866
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      360(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0551010000
_diffrn_orient_matrix_UB_12      -0.0062361000
_diffrn_orient_matrix_UB_13      -0.0721892000
_diffrn_orient_matrix_UB_21      0.0987557000
_diffrn_orient_matrix_UB_22      0.1200000000
_diffrn_orient_matrix_UB_23      0.0133306000
_diffrn_orient_matrix_UB_31      0.0634962000
_diffrn_orient_matrix_UB_32      -0.0487724000
_diffrn_orient_matrix_UB_33      0.0419534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                714
_reflns_number_total             802
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.427
_refine_diff_density_min         -2.253
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0288(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.093
_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)+(0.0180P)²+0.4664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Cs1A Cs 1.0000 1.0000 0.972(2) 0.053(4) Uani 0.33(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.929(2) 0.0385(19) Uani 0.17(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80663(3) 0.01284(7) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22207(4) 0.01982(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03428(15) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0496(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0019(3) 0.0422(10) Uani 1 6 d S T P . .
O2 O 0.0458(4) 0.52292(18) 0.73647(18) 0.0386(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4475(2) 0.0128(3) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.46(3) 7_777 ?
Cs1A Cs1B 0.83(4) 7_777 ?
Cs1A O1 3.6524(10) 7_667 ?
Cs1A O1 3.6544(12) 1_665 ?
Cs1A O1 3.6544(12) 1_655 ?
Cs1A O1 3.6523(10) 7_677 ?
Cs1A O1 3.6524(10) 7_777 ?
Cs1A O1 3.6544(12) . ?
Cs1A O2 3.735(9) 2_665 ?
Cs1A O2 3.735(9) 2_775 ?
Cs1A O2 3.735(9) 3_565 ?
Cs1A O2 3.735(9) 1_655 ?
Cs1B Cs1A 0.83(4) 7_777 ?
Cs1B Cs1B 1.20(4) 7_777 ?
Cs1B Cl1 3.60(2) . ?
Cs1B O1 3.692(3) 7_677 ?
Cs1B O1 3.692(3) 7_777 ?
Cs1B O1 3.692(3) 7_667 ?
Cs1B O2 3.554(9) 3_665 ?
Cs1B O2 3.554(9) 2_665 ?
Cs1B O2 3.554(9) 2_775 ?
Cs1B O2 3.554(9) 1_665 ?
Cs1B O2 3.554(9) 3_565 ?
Cs1B O2 3.554(9) 1_655 ?
As1 Cs1A 3.902(6) 1_445 ?
As1 Cs1A 3.902(6) 1_455 ?
As1 Cs1A 4.090(8) 7_677 ?
As1 Cs1A 4.090(8) 7_777 ?
As1 Cs1B 3.787(6) 1_445 ?
As1 Cs1B 3.787(6) 1_455 ?
As1 O1 1.639(3) . ?
As1 O2 1.6789(19) 3_565 ?
As1 O2 1.6789(19) . ?
As1 O2 1.6789(19) 2_665 ?
Cu1 Cs1A 3.994(7) 7_676 ?
Cu1 Cs1B 3.859(7) 7_776 ?
Cu1 Cs1B 3.859(7) 7_666 ?
Cu1 Cs1B 3.859(7) 7_676 ?
Cu1 Cu2 2.9598(3) . ?
Cu1 Cu2 2.9598(3) 3_565 ?
Cu1 Cu2 2.9598(3) 2_665 ?
Cu1 O1 1.847(3) 1_554 ?
Cu1 O2 2.1027(19) 7_566 ?
Cu1 O2 2.1027(19) 9_666 ?
Cu1 O2 2.1027(19) 8_556 ?
Cu1 O3 1.891(2) . ?
Cu2 Cu1 2.9598(3) 7_566 ?
Cu2 O2 1.9997(15) . ?
Cu2 O2 1.9997(15) 7_566 ?
Cu2 O3 1.8755(5) . ?
Cu2 O3 1.8754(5) 7_566 ?
Cl1 Cs1A 3.963(17) 7_776 ?
Cl1 Cs1B 3.60(2) 7_776 ?
O1 Cs1A 3.6544(12) 1_455 ?
O1 Cs1A 3.6524(10) 7_677 ?
O1 Cs1A 3.6544(13) 1_445 ?
O1 Cs1A 3.6524(12) 7_667 ?
O1 Cs1A 3.6524(12) 7_777 ?
O1 Cs1B 3.692(3) 7_677 ?
O1 Cs1B 3.692(3) 7_667 ?
O1 Cs1B 3.698(4) 1_455 ?
O1 Cs1B 3.692(3) 7_777 ?
O1 Cu1 1.847(3) 1_556 ?
O2 Cs1A 3.735(9) 1_455 ?
O2 Cs1A 3.735(9) 1_445 ?
O2 Cs1B 3.554(10) 1_455 ?
O2 Cs1B 3.554(10) 1_445 ?
O2 Cu1 2.1027(19) 7_566 ?
O3 Cu2 1.8755(5) 3_565 ?
O3 Cu2 1.8755(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.000(14) 7_777 7_777 ?
Cs1A Cs1A O1 86.1(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.6(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.6(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.1(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.6(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.1(3) 7_777 . ?
Cs1A Cs1A O2 122.0(2) 7_777 2_775 ?
Cs1A Cs1A O2 122.0(2) 7_777 1_655 ?
Cs1A Cs1A O2 122.0(2) 7_777 3_565 ?
Cs1A Cs1A O2 122.0(2) 7_777 2_665 ?
Cs1B Cs1A O1 86.1(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.6(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.1(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.6(3) 7_777 7_667 ?
Cs1B Cs1A O1 86.1(3) 7_777 . ?
Cs1B Cs1A O1 86.6(3) 7_777 7_777 ?
Cs1B Cs1A O2 122.0(2) 7_777 3_565 ?
Cs1B Cs1A O2 122.0(2) 7_777 2_775 ?
Cs1B Cs1A O2 122.0(2) 7_777 2_665 ?
Cs1B Cs1A O2 122.0(2) 7_777 1_655 ?
O1 Cs1A O1 119.66(6) 7_677 7_777 ?
O1 Cs1A O1 59.87(2) 7_777 1_655 ?
O1 Cs1A O1 59.87(2) 7_677 . ?
O1 Cs1A O1 119.66(6) 7_777 7_667 ?
O1 Cs1A O1 119.55(6) 1_655 . ?
O1 Cs1A O1 59.87(2) 7_677 1_665 ?
O1 Cs1A O1 172.7(5) 7_677 1_655 ?
O1 Cs1A O1 59.87(2) 7_777 1_665 ?
O1 Cs1A O1 59.87(2) 7_667 1_655 ?
O1 Cs1A O1 172.7(5) 7_667 1_665 ?
O1 Cs1A O1 59.87(2) 7_667 . ?
O1 Cs1A O1 119.55(6) 1_655 1_665 ?
O1 Cs1A O1 172.7(5) 7_777 . ?
O1 Cs1A O1 119.55(6) . 1_665 ?
O1 Cs1A O1 119.66(6) 7_677 7_667 ?
O1 Cs1A O2 43.28(7) 1_665 2_775 ?
O1 Cs1A O2 137.1(3) . 2_775 ?
O1 Cs1A O2 43.28(7) 1_655 1_655 ?
O1 Cs1A O2 87.95(13) 7_677 2_775 ?
O1 Cs1A O2 87.95(13) 7_777 1_655 ?
O1 Cs1A O2 142.7(4) 7_667 2_775 ?
O1 Cs1A O2 137.1(3) 1_665 1_655 ?
O1 Cs1A O2 142.7(4) 7_777 2_665 ?
O1 Cs1A O2 142.7(4) 7_677 1_655 ?
O1 Cs1A O2 137.1(3) 1_655 3_565 ?
O1 Cs1A O2 48.23(7) 7_667 1_655 ?
O1 Cs1A O2 43.28(7) . 3_565 ?
O1 Cs1A O2 95.90(15) . 1_655 ?
O1 Cs1A O2 95.90(15) 1_665 3_565 ?
O1 Cs1A O2 137.1(3) 1_665 2_665 ?
O1 Cs1A O2 95.90(15) 1_655 2_665 ?
O1 Cs1A O2 43.28(7) . 2_665 ?
O1 Cs1A O2 48.23(7) 7_777 2_775 ?
O1 Cs1A O2 48.23(7) 7_677 3_565 ?
O1 Cs1A O2 95.90(15) 1_655 2_775 ?
O1 Cs1A O2 142.7(4) 7_777 3_565 ?
O1 Cs1A O2 87.95(13) 7_677 2_665 ?
O1 Cs1A O2 87.95(13) 7_667 3_565 ?
O1 Cs1A O2 48.23(7) 7_667 2_665 ?
O2 Cs1A O2 42.76(12) 2_665 3_565 ?
O2 Cs1A O2 94.5(3) 3_565 2_775 ?
O2 Cs1A O2 115.4(4) 2_665 2_775 ?
O2 Cs1A O2 57.48(17) 2_665 1_655 ?
O2 Cs1A O2 94.5(3) 3_565 1_655 ?
O2 Cs1A O2 94.5(3) 1_655 2_775 ?
Cs1A Cs1B Cs1B 0.000(9) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(11) 7_777 . ?
Cs1A Cs1B O1 80.9(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.9(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.9(3) 7_777 7_667 ?
Cs1A Cs1B O2 117.0(3) 7_777 3_665 ?
Cs1A Cs1B O2 117.0(3) 7_777 1_655 ?
Cs1A Cs1B O2 117.0(3) 7_777 2_665 ?
Cs1A Cs1B O2 117.0(3) 7_777 3_565 ?
Cs1A Cs1B O2 117.0(3) 7_777 2_775 ?
Cs1A Cs1B O2 117.0(3) 7_777 1_665 ?
Cs1B Cs1B Cl1 180.0 7_777 . ?
Cs1B Cs1B O1 80.9(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.9(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.9(3) 7_777 7_677 ?
Cs1B Cs1B O2 117.0(3) 7_777 2_665 ?
Cs1B Cs1B O2 117.0(3) 7_777 1_665 ?
Cs1B Cs1B O2 117.0(3) 7_777 1_655 ?
Cs1B Cs1B O2 117.0(3) 7_777 2_775 ?
Cs1B Cs1B O2 117.0(3) 7_777 3_565 ?
Cs1B Cs1B O2 117.0(3) 7_777 3_665 ?
Cl1 Cs1B O1 99.1(3) . 7_677 ?
Cl1 Cs1B O1 99.1(3) . 7_777 ?
Cl1 Cs1B O1 99.1(3) . 7_667 ?
O1 Cs1B O1 117.56(17) 7_777 7_667 ?
O1 Cs1B O1 117.56(17) 7_677 7_667 ?
O1 Cs1B O1 117.56(17) 7_677 7_777 ?
O2 Cs1B Cl1 63.0(3) 1_655 . ?
O2 Cs1B Cl1 63.0(3) 3_565 . ?
O2 Cs1B Cl1 63.0(3) 1_665 . ?
O2 Cs1B Cl1 63.0(3) 3_665 . ?
O2 Cs1B Cl1 63.0(3) 2_665 . ?
O2 Cs1B Cl1 63.0(3) 2_775 . ?
O2 Cs1B O1 90.11(10) 2_665 7_677 ?
O2 Cs1B O1 150.0(4) 1_665 7_667 ?
O2 Cs1B O1 90.11(10) 3_565 7_667 ?
O2 Cs1B O1 49.21(5) 3_565 7_677 ?
O2 Cs1B O1 90.11(10) 1_665 7_777 ?
O2 Cs1B O1 150.0(4) 1_655 7_677 ?
O2 Cs1B O1 150.0(4) 2_775 7_667 ?
O2 Cs1B O1 90.11(10) 2_775 7_677 ?
O2 Cs1B O1 49.21(5) 3_665 7_777 ?
O2 Cs1B O1 150.0(4) 3_665 7_677 ?
O2 Cs1B O1 49.21(5) 2_665 7_667 ?
O2 Cs1B O1 49.21(5) 1_665 7_677 ?
O2 Cs1B O1 49.21(5) 1_655 7_667 ?
O2 Cs1B O1 150.0(4) 2_665 7_777 ?
O2 Cs1B O1 90.11(10) 3_665 7_667 ?
O2 Cs1B O1 150.0(4) 3_565 7_777 ?
O2 Cs1B O1 49.21(5) 2_775 7_777 ?
O2 Cs1B O1 90.11(10) 1_655 7_777 ?
O2 Cs1B O2 101.0(4) 2_665 1_665 ?
O2 Cs1B O2 125.4(6) 2_665 2_775 ?
O2 Cs1B O2 101.0(4) 2_665 3_665 ?
O2 Cs1B O2 101.0(4) 3_665 1_665 ?
O2 Cs1B O2 45.05(14) 1_655 3_665 ?
O2 Cs1B O2 101.0(4) 3_565 2_775 ?
O2 Cs1B O2 60.70(19) 2_665 1_655 ?
O2 Cs1B O2 101.0(4) 1_655 2_775 ?
O2 Cs1B O2 125.4(6) 3_565 3_665 ?
O2 Cs1B O2 101.0(4) 3_565 1_655 ?
O2 Cs1B O2 45.05(14) 2_665 3_565 ?
O2 Cs1B O2 60.70(19) 3_565 1_665 ?
O2 Cs1B O2 60.70(19) 2_775 3_665 ?
O2 Cs1B O2 125.4(6) 1_655 1_665 ?
O2 Cs1B O2 45.05(14) 2_775 1_665 ?
Cs1A As1 Cs1A 108.0(3) 1_455 . ?
Cs1A As1 Cs1A 104.77(2) 1_455 7_777 ?
Cs1A As1 Cs1A 104.77(2) . 7_677 ?
Cs1A As1 Cs1A 101.1(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.1(5) 1_455 7_677 ?
Cs1A As1 Cs1A 6.1(5) . 7_777 ?
Cs1A As1 Cs1A 104.77(2) 1_445 7_677 ?
Cs1A As1 Cs1A 108.0(3) . 1_445 ?
Cs1A As1 Cs1A 104.77(3) 1_445 7_777 ?
Cs1A As1 Cs1A 108.0(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.20(18) 1_445 1_445 ?
Cs1B As1 Cs1A 110.7(2) . 1_455 ?
Cs1B As1 Cs1A 110.7(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.7(2) 1_445 1_455 ?
Cs1B As1 Cs1A 11.3(5) . 7_777 ?
Cs1B As1 Cs1A 110.7(3) 1_455 . ?
Cs1B As1 Cs1A 5.20(18) 1_455 1_455 ?
Cs1B As1 Cs1A 5.20(18) . . ?
Cs1B As1 Cs1A 107.86(11) 1_455 7_777 ?
Cs1B As1 Cs1A 107.86(11) . 7_677 ?
Cs1B As1 Cs1A 107.86(11) 1_445 7_777 ?
Cs1B As1 Cs1A 107.86(11) 1_445 7_677 ?
Cs1B As1 Cs1A 110.7(2) . 1_445 ?
Cs1B As1 Cs1A 110.7(2) 1_445 . ?
Cs1B As1 Cs1A 11.3(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.0(3) 1_455 1_445 ?
Cs1B As1 Cs1B 113.0(3) 1_455 . ?
Cs1B As1 Cs1B 113.0(3) . 1_445 ?
O1 As1 Cs1A 63.1(2) . 7_777 ?
O1 As1 Cs1A 69.1(2) . . ?
O1 As1 Cs1A 69.1(2) . 1_455 ?
O1 As1 Cs1A 63.1(2) . 7_677 ?
O1 As1 Cs1A 69.1(2) . 1_445 ?
O1 As1 Cs1B 74.3(3) . 1_445 ?
O1 As1 Cs1B 74.3(3) . . ?
O1 As1 Cs1B 74.3(3) . 1_455 ?
O1 As1 O2 110.53(6) . . ?
O1 As1 O2 110.52(5) . 2_665 ?
O1 As1 O2 110.52(5) . 3_565 ?
O2 As1 Cs1A 71.79(13) 3_565 1_455 ?
O2 As1 Cs1A 75.02(12) . 7_677 ?
O2 As1 Cs1A 71.79(13) . 1_455 ?
O2 As1 Cs1A 179.6(2) 2_665 1_455 ?
O2 As1 Cs1A 173.6(2) 2_665 7_677 ?
O2 As1 Cs1A 179.6(2) . . ?
O2 As1 Cs1A 71.79(13) 2_665 . ?
O2 As1 Cs1A 71.79(13) 3_565 . ?
O2 As1 Cs1A 75.02(12) 3_565 7_677 ?
O2 As1 Cs1A 71.79(13) . 1_445 ?
O2 As1 Cs1A 71.79(13) 2_665 1_445 ?
O2 As1 Cs1A 75.02(13) 3_565 7_777 ?
O2 As1 Cs1A 75.02(13) 2_665 7_777 ?
O2 As1 Cs1A 179.6(2) 3_565 1_445 ?
O2 As1 Cs1A 173.6(2) . 7_777 ?
O2 As1 Cs1B 69.14(16) 2_665 1_445 ?
O2 As1 Cs1B 175.2(3) . . ?
O2 As1 Cs1B 69.14(16) . 1_445 ?
O2 As1 Cs1B 69.14(15) . 1_455 ?
O2 As1 Cs1B 69.14(16) 2_665 . ?
O2 As1 Cs1B 69.14(15) 3_565 1_455 ?
O2 As1 Cs1B 175.2(3) 3_565 1_445 ?
O2 As1 Cs1B 175.2(3) 2_665 1_455 ?
O2 As1 Cs1B 69.14(16) 3_565 . ?
O2 As1 O2 108.40(6) . 3_565 ?
O2 As1 O2 108.40(6) 3_565 2_665 ?
O2 As1 O2 108.40(6) . 2_665 ?
Cs1B Cu1 Cs1A 107.3(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 4.99(18) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.3(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.8(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.8(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.8(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.33(19) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.1(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.33(19) . 7_676 ?
Cu2 Cu1 Cs1B 88.1(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.1(2) . 7_666 ?
Cu2 Cu1 Cs1B 147.1(3) . 7_776 ?
Cu2 Cu1 Cs1B 88.1(2) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.1(2) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.1(2) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.1(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.1(2) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.1(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.471(8) 3_565 . ?
Cu2 Cu1 Cu2 64.471(7) . 2_665 ?
Cu2 Cu1 Cu2 64.471(7) 3_565 2_665 ?
O1 Cu1 Cs1A 65.9(2) 1_554 7_676 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_666 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_776 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.981(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.982(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.981(5) 1_554 . ?
O1 Cu1 O2 99.52(4) 1_554 8_556 ?
O1 Cu1 O2 99.52(4) 1_554 7_566 ?
O1 Cu1 O2 99.52(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.4(2) 8_556 7_676 ?
O2 Cu1 Cs1A 67.51(9) 7_566 7_676 ?
O2 Cu1 Cs1A 67.51(9) 9_666 7_676 ?
O2 Cu1 Cs1B 170.4(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.4(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.69(10) 7_566 7_676 ?
O2 Cu1 Cs1B 65.69(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.69(11) 8_556 7_776 ?
O2 Cu1 Cs1B 170.4(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.69(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.69(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.69(10) 9_666 7_676 ?
O2 Cu1 Cu2 99.99(4) 7_566 2_665 ?
O2 Cu1 Cu2 99.99(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.46(4) 7_566 . ?
O2 Cu1 Cu2 42.46(4) 8_556 2_665 ?
O2 Cu1 Cu2 99.99(4) 9_666 . ?
O2 Cu1 Cu2 42.46(4) 9_666 3_565 ?
O2 Cu1 Cu2 99.99(4) 8_556 . ?
O2 Cu1 Cu2 99.99(4) 7_566 3_565 ?
O2 Cu1 Cu2 99.99(4) 9_666 2_665 ?
O2 Cu1 O2 117.32(2) 7_566 8_556 ?
O2 Cu1 O2 117.32(2) 9_666 7_566 ?
O2 Cu1 O2 117.32(2) 9_666 8_556 ?
O3 Cu1 Cs1A 114.1(2) . 7_676 ?
O3 Cu1 Cs1B 109.1(3) . 7_676 ?
O3 Cu1 Cs1B 109.1(3) . 7_776 ?
O3 Cu1 Cs1B 109.1(3) . 7_666 ?
O3 Cu1 Cu2 38.019(5) . . ?
O3 Cu1 Cu2 38.019(5) . 2_665 ?
O3 Cu1 Cu2 38.019(5) . 3_565 ?
O3 Cu1 O2 80.48(4) . 7_566 ?
O3 Cu1 O2 80.48(4) . 9_666 ?
O3 Cu1 O2 80.48(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 . 7_566 ?
O2 Cu2 Cu1 134.78(6) 7_566 7_566 ?
O2 Cu2 Cu1 45.22(6) . 7_566 ?
O2 Cu2 Cu1 45.22(6) 7_566 . ?
O2 Cu2 Cu1 134.78(6) . . ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 141.60(6) . 7_566 ?
O3 Cu2 Cu1 141.60(6) 7_566 . ?
O3 Cu2 Cu1 38.40(6) 7_566 7_566 ?
O3 Cu2 Cu1 38.40(6) . . ?
O3 Cu2 O2 83.62(8) 7_566 . ?
O3 Cu2 O2 96.38(8) 7_566 7_566 ?
O3 Cu2 O2 83.62(8) . 7_566 ?
O3 Cu2 O2 96.38(8) . . ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 7.3(5) 7_667 1_445 ?
Cs1A O1 Cs1A 119.66(6) 7_677 7_777 ?
Cs1A O1 Cs1A 119.66(6) 7_677 7_667 ?
Cs1A O1 Cs1A 120.13(3) 7_677 . ?
Cs1A O1 Cs1A 120.13(2) 7_667 . ?
Cs1A O1 Cs1A 119.66(6) 7_777 7_667 ?
Cs1A O1 Cs1A 7.3(5) 7_677 1_455 ?
Cs1A O1 Cs1A 119.55(7) 1_455 1_445 ?
Cs1A O1 Cs1A 120.13(2) 7_777 1_455 ?
Cs1A O1 Cs1A 7.3(5) 7_777 . ?
Cs1A O1 Cs1A 120.13(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.55(7) 1_455 . ?
Cs1A O1 Cs1A 120.13(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.13(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.55(7) 1_445 . ?
Cs1A O1 Cs1B 120.22(4) . 7_667 ?
Cs1A O1 Cs1B 120.22(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.92(10) 7_777 7_667 ?
Cs1A O1 Cs1B 120.13(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.7(2) 7_667 7_667 ?
Cs1A O1 Cs1B 5.69(19) 1_455 1_455 ?
Cs1A O1 Cs1B 120.22(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.73(12) . 1_455 ?
Cs1A O1 Cs1B 13.0(6) . 7_777 ?
Cs1A O1 Cs1B 118.92(11) 7_677 7_777 ?
Cs1A O1 Cs1B 118.92(11) 7_677 7_667 ?
Cs1A O1 Cs1B 5.70(19) 7_777 7_777 ?
Cs1A O1 Cs1B 120.22(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.92(11) 7_667 7_777 ?
Cs1A O1 Cs1B 13.0(6) 1_445 7_667 ?
Cs1A O1 Cs1B 5.7(2) 7_677 7_677 ?
Cs1A O1 Cs1B 13.0(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.92(11) 7_777 7_677 ?
Cs1A O1 Cs1B 120.13(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.92(11) 7_667 7_677 ?
Cs1A O1 Cs1B 118.73(12) 1_445 1_455 ?
Cs1A O1 Cs1B 13.0(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.22(3) 1_445 7_677 ?
Cs1A O1 Cs1B 120.22(3) . 7_677 ?
Cs1B O1 Cs1B 117.56(18) 7_677 7_667 ?
Cs1B O1 Cs1B 120.87(7) 7_667 1_455 ?
Cs1B O1 Cs1B 18.7(6) 7_677 1_455 ?
Cs1B O1 Cs1B 117.56(17) 7_777 7_667 ?
Cs1B O1 Cs1B 120.87(6) 7_777 1_455 ?
Cs1B O1 Cs1B 117.56(18) 7_677 7_777 ?
As1 O1 Cs1A 86.1(3) . 1_445 ?
As1 O1 Cs1A 86.1(3) . 1_455 ?
As1 O1 Cs1A 86.1(3) . . ?
As1 O1 Cs1A 93.4(3) . 7_777 ?
As1 O1 Cs1A 93.4(3) . 7_677 ?
As1 O1 Cs1A 93.4(3) . 7_667 ?
As1 O1 Cs1B 80.4(3) . 1_455 ?
As1 O1 Cs1B 99.1(3) . 7_777 ?
As1 O1 Cs1B 99.1(3) . 7_677 ?
As1 O1 Cs1B 99.1(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 93.9(3) 1_556 . ?
Cu1 O1 Cs1A 93.9(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.6(3) 1_556 7_677 ?
Cu1 O1 Cs1A 93.9(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.6(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.6(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.6(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.4(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.03(18) 1_455 1_455 ?
Cs1B O2 Cs1A 120.4(5) 1_445 1_455 ?
Cs1B O2 Cs1A 120.4(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.03(18) 1_445 1_445 ?
Cs1B O2 Cs1B 125.4(6) 1_455 1_445 ?
As1 O2 Cs1A 82.94(9) . 1_445 ?
As1 O2 Cs1A 82.94(9) . 1_455 ?
As1 O2 Cs1B 84.67(11) . 1_445 ?
As1 O2 Cs1B 84.67(11) . 1_455 ?
As1 O2 Cu1 149.95(9) . 7_566 ?
As1 O2 Cu2 117.73(9) . . ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_455 ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_445 ?
Cu1 O2 Cs1B 81.68(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.69(5) 7_566 1_455 ?
Cu2 O2 Cs1A 121.2(2) . 1_455 ?
Cu2 O2 Cs1A 121.2(2) . 1_445 ?
Cu2 O2 Cs1B 116.2(3) . 1_455 ?
Cu2 O2 Cs1B 116.2(3) . 1_445 ?
Cu2 O2 Cu1 92.32(7) . 7_566 ?
Cu2 O3 Cu1 103.58(6) 2_665 . ?
Cu2 O3 Cu1 103.58(6) 3_565 . ?
Cu2 O3 Cu1 103.58(6) . . ?
Cu2 O3 Cu2 114.66(5) 3_565 . ?
Cu2 O3 Cu2 114.66(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.66(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A -111.46(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.4(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -116.8(4) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 116.8(4) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.6(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.21(18) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.75(17) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.1(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.6(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.75(17) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.4(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -53.05(19) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.4(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.6(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.6(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 126.95(19) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -121.6(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.75(17) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.75(17) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.6(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -126.3(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 126.3(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -63.2(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.2(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.8(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.8(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 112.13(9) . . . 3_565 ?
Cu1 Cu2 O3 Cu2 67.87(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 -112.13(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 -67.87(9) 7_566 . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.4(2) . . . 1_455 ?
O1 As1 O2 Cs1A -58.4(2) . . . 1_445 ?
O1 As1 O2 Cs1B 63.2(3) . . . 1_455 ?
O1 As1 O2 Cs1B -63.2(3) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . . ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(2) . . . 1_455 ?
O2 As1 O1 Cs1B 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 60.000(4) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(4) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O2 Cs1A 179.7(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 62.9(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.7(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -62.9(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.6(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.6(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 58.1(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -58.1(3) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.27(6) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.27(6) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.73(6) 2_665 . . . ?
O2 As1 O2 Cu2 58.73(6) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.000(1) 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.87(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.13(9) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.13(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.87(9) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.991
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_aver-ascscl-t-rep_17_240_00_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2480024'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl Cs Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0046(2)
_cell_length_b                   6.22910(10)
_cell_length_c                   16.7060(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.580(2)
_cell_angle_gamma                90
_cell_volume                     1145.12(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13345
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      37.3580
_cell_measurement_theta_min      2.4130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.277
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0307
4 7 -14 0.0450
-2 -4 -20 0.0481
-6 -8 -1 0.0392
-11 2 -15 0.0439
10 -6 1 0.0407
-7 8 -6 0.0481
-12 5 3 0.0472
0 1 -23 0.0502
15 -1 -1 0.0349
1 -8 -7 0.0470
-9 6 12 0.0448
-15 2 -6 0.0457
12 -3 -12 0.0488
4 -8 -9 0.0476
5 5 19 0.0403
10 -2 16 0.0392
6 -8 6 0.0373
-14 -2 10 0.0397
-10 -4 -13 0.0397

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9990 0.9877 0.0080 0.0062 -0.1200 0.0486
3.7976 6.7161 -14.0902 -0.5644 -0.6882 0.4559
-2.1707 -4.4277 -20.0302 -0.6861 0.6509 0.3248
-5.8593 -8.1205 -0.8707 -0.0088 0.9679 -0.2513
-11.0473 2.0637 -15.4129 -0.9501 -0.0085 -0.3119
10.4254 -6.4981 0.6241 0.5024 0.6081 0.6147
-6.9209 7.5704 -5.5477 -0.6015 -0.7299 -0.3249
-12.1339 5.3957 2.6898 -0.4063 -0.4907 -0.7708
0.2582 1.4972 -23.2065 -0.8750 -0.0099 0.4841
15.3146 -1.4230 -0.5616 0.4823 0.0023 0.8760
0.6766 -8.4206 -6.5879 -0.0102 0.9723 0.2337
-9.2630 5.5550 11.7690 0.0082 -0.6004 -0.7996
-14.6863 1.7747 -5.7161 -0.7006 -0.0049 -0.7135
12.4787 -2.5910 -12.3580 -0.0051 0.2422 0.9702
4.1072 -7.7803 -9.0186 -0.0100 0.8822 0.4709
4.8275 4.5210 18.7315 0.7176 -0.6800 -0.1504
10.3567 -2.0676 16.4763 0.9678 0.0088 0.2514
6.1380 -7.6856 6.4516 0.6134 0.7446 0.2633
-13.6734 -1.8572 10.1847 -0.0000 0.2786 -0.9604
-10.4350 -4.1509 -13.2422 -0.6979 0.6598 -0.2787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.576
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 116.00   0.50    5.00    --   34.35  19.00-120.00  286
  2  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  90.00  148
  3  ω     42.00 116.00   0.50    5.00    --   34.35 178.00  60.00  148
  4  ω   -125.00 -41.00   0.50    5.00    --  -36.07-178.00 150.00  168
  5  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00   0.00  146
  6  ω    -43.00  46.00   0.50    5.00    --  -36.07  38.00-120.00  178
  7  ω   -113.00  -6.00   0.50    5.00    --  -36.07 -57.00  90.00  214
  8  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -30.00  172
  9  ω    -27.00  46.00   0.50    5.00    --  -36.07  19.00 -60.00  146
 10  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 120.00  172
 11  ω   -125.00 -39.00   0.50    5.00    --  -36.07 178.00 -60.00  172
 12  ω     -4.00  70.00   0.50    5.00    --   34.35  77.00 -90.00  148
 13  ω   -115.00   2.00   0.50    5.00    --  -36.07 -77.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305181000
_diffrn_orient_matrix_UB_12      -0.0248453000
_diffrn_orient_matrix_UB_13      0.0364406000
_diffrn_orient_matrix_UB_21      -0.0104087000
_diffrn_orient_matrix_UB_22      -0.1109427000
_diffrn_orient_matrix_UB_23      -0.0068454000
_diffrn_orient_matrix_UB_31      0.0557849000
_diffrn_orient_matrix_UB_32      -0.0070806000
_diffrn_orient_matrix_UB_33      -0.0206952000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4555
_reflns_number_total             5242
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.674
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.430
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0938P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.687(3)
 0.195(2) 0.118(2)
2. Others
 Fixed Sof: Cs1(0.5)
;
_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
Cs1 Cs 0.2485(4) 0.21638(12) 0.48749(16) 0.0396(6) Uani 0.5 1 d . . P . .
As1 As 0.41168(4) 0.72087(7) 0.59616(2) 0.00838(11) Uani 1 1 d . . . . .
Cu1 Cu 0.41113(6) 0.73429(9) 0.38806(3) 0.01282(12) Uani 1 1 d . . . . .
Cu2 Cu 0.52509(5) 0.55160(9) 0.24530(3) 0.01408(13) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.7500 0.2500 0.01579(17) Uani 1 2 d S . P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0369(5) Uani 1 2 d S . P . .
O1 O 0.4010(5) 0.6989(8) 0.4980(2) 0.0296(9) Uani 1 1 d . . . . .
O2 O 0.5077(3) 0.9154(6) 0.62631(19) 0.0168(6) Uani 1 1 d . . . . .
O3 O 0.4572(3) 0.4813(6) 0.63442(18) 0.0151(6) Uani 1 1 d . . . . .
O4 O 0.2715(3) 0.7731(6) 0.6325(2) 0.0154(6) Uani 1 1 d . . . . .
O5 O 0.4166(3) 0.7723(4) 0.27579(17) 0.0081(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
Cs1 Cs1 0.419(5) 2_556 ?
Cs1 As1 3.813(2) 2_546 ?
Cs1 O1 3.436(6) 2_556 ?
Cs1 O1 3.638(5) 1_545 ?
Cs1 O1 3.446(6) . ?
Cs1 O1 3.628(5) 2_546 ?
Cs1 O2 3.404(6) 5_666 ?
Cs1 O2 3.632(6) 6_565 ?
Cs1 O3 3.449(5) 2_556 ?
Cs1 O3 3.729(5) . ?
Cs1 O4 3.418(4) 2_546 ?
Cs1 O4 3.680(4) 1_545 ?
As1 Cs1 3.813(2) 2_566 ?
As1 Cs1 4.162(5) 6_665 ?
As1 Cs1 4.024(5) 5_666 ?
As1 Cs1 3.858(2) 2_556 ?
As1 Cs1 3.998(2) 1_565 ?
As1 O1 1.649(4) . ?
As1 O2 1.682(3) . ?
As1 O3 1.697(3) . ?
As1 O4 1.695(3) . ?
Cu1 Cs1 4.063(4) 6_665 ?
Cu1 Cs1 3.878(3) 1_565 ?
Cu1 Cs1 4.230(3) 2_556 ?
Cu1 Cs1 4.062(3) 2_566 ?
Cu1 Cu2 2.9353(7) . ?
Cu1 Cu3 2.8967(6) . ?
Cu1 O1 1.854(4) . ?
Cu1 O2 2.371(3) 5_676 ?
Cu1 O3 2.014(3) 5_666 ?
Cu1 O4 2.050(4) 2_556 ?
Cu1 O5 1.892(3) . ?
Cu2 Cl1 2.7668(6) 4 ?
Cu2 O2 2.006(3) 8_564 ?
Cu2 O3 2.027(3) 5_666 ?
Cu2 O5 1.894(3) . ?
Cu2 O5 1.889(3) 4_545 ?
Cu3 Cu1 2.8967(6) 7_565 ?
Cu3 O4 1.985(4) 8_564 ?
Cu3 O4 1.985(4) 2_556 ?
Cu3 O5 1.884(3) . ?
Cu3 O5 1.884(3) 7_565 ?
Cl1 Cs1 3.973(3) 7 ?
Cl1 Cu2 2.7668(6) 4_545 ?
Cl1 Cu2 2.7668(6) 6_565 ?
O1 Cs1 3.436(6) 2_556 ?
O1 Cs1 3.628(5) 2_566 ?
O1 Cs1 3.637(5) 1_565 ?
O2 Cs1 3.632(6) 6_665 ?
O2 Cs1 3.404(6) 5_666 ?
O2 Cu1 2.371(3) 5_676 ?
O2 Cu2 2.006(3) 8_565 ?
O3 Cs1 3.449(5) 2_556 ?
O3 Cu1 2.014(3) 5_666 ?
O3 Cu2 2.027(3) 5_666 ?
O4 Cs1 3.680(4) 1_565 ?
O4 Cs1 3.418(4) 2_566 ?
O4 Cu1 2.050(4) 2_556 ?
O4 Cu3 1.985(4) 2_556 ?
O5 Cu2 1.889(3) 4 ?

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
Cs1 Cs1 As1 113.4(7) 2_556 2_546 ?
Cs1 Cs1 O1 85.4(6) 2_556 1_545 ?
Cs1 Cs1 O1 87.9(7) 2_556 2_556 ?
Cs1 Cs1 O1 88.0(6) 2_556 2_546 ?
Cs1 Cs1 O1 85.2(6) 2_556 . ?
Cs1 Cs1 O2 120.1(13) 2_556 5_666 ?
Cs1 Cs1 O2 54.1(13) 2_556 6_565 ?
Cs1 Cs1 O3 129.4(11) 2_556 2_556 ?
Cs1 Cs1 O3 45.7(10) 2_556 . ?
Cs1 Cs1 O4 126.09(8) 2_556 2_546 ?
Cs1 Cs1 O4 48.62(7) 2_556 1_545 ?
O1 Cs1 As1 161.41(10) . 2_546 ?
O1 Cs1 As1 120.94(15) 2_556 2_546 ?
O1 Cs1 As1 25.45(6) 2_546 2_546 ?
O1 Cs1 As1 60.77(8) 1_545 2_546 ?
O1 Cs1 O1 173.07(9) 2_556 1_545 ?
O1 Cs1 O1 123.7(2) 2_556 2_546 ?
O1 Cs1 O1 57.77(17) 2_556 . ?
O1 Cs1 O1 172.94(9) . 2_546 ?
O1 Cs1 O1 54.47(17) 2_546 1_545 ?
O1 Cs1 O1 123.1(2) . 1_545 ?
O1 Cs1 O2 121.51(11) . 6_565 ?
O1 Cs1 O2 78.44(13) 2_556 6_565 ?
O1 Cs1 O2 54.72(11) 2_546 6_565 ?
O1 Cs1 O3 46.50(9) 2_556 2_556 ?
O1 Cs1 O3 85.93(9) . 2_556 ?
O1 Cs1 O3 94.56(12) 1_545 . ?
O1 Cs1 O3 81.87(9) 2_556 . ?
O1 Cs1 O3 128.73(10) 2_546 . ?
O1 Cs1 O3 44.30(9) . . ?
O1 Cs1 O4 46.97(9) 2_546 1_545 ?
O1 Cs1 O4 126.20(12) . 1_545 ?
O1 Cs1 O4 129.75(14) 2_556 1_545 ?
O1 Cs1 O4 43.52(9) 1_545 1_545 ?
O2 Cs1 As1 87.95(7) 5_666 2_546 ?
O2 Cs1 As1 73.36(9) 6_565 2_546 ?
O2 Cs1 O1 96.21(10) 6_565 1_545 ?
O2 Cs1 O1 129.12(13) 5_666 2_556 ?
O2 Cs1 O1 100.58(11) 5_666 2_546 ?
O2 Cs1 O1 56.45(11) 5_666 1_545 ?
O2 Cs1 O1 81.52(13) 5_666 . ?
O2 Cs1 O2 152.39(11) 5_666 6_565 ?
O2 Cs1 O3 89.47(13) 5_666 . ?
O2 Cs1 O3 97.35(10) 6_565 . ?
O2 Cs1 O3 107.55(11) 5_666 2_556 ?
O2 Cs1 O4 57.05(9) 6_565 1_545 ?
O2 Cs1 O4 97.90(11) 5_666 1_545 ?
O2 Cs1 O4 61.58(9) 5_666 2_546 ?
O3 Cs1 As1 82.69(9) 2_556 2_546 ?
O3 Cs1 As1 151.49(8) . 2_546 ?
O3 Cs1 O1 138.76(11) 2_556 1_545 ?
O3 Cs1 O1 99.75(14) 2_556 2_546 ?
O3 Cs1 O2 90.38(13) 2_556 6_565 ?
O3 Cs1 O3 124.96(11) 2_556 . ?
O3 Cs1 O4 141.99(16) 2_556 1_545 ?
O4 Cs1 As1 26.40(6) 2_546 2_546 ?
O4 Cs1 As1 70.27(6) 1_545 2_546 ?
O4 Cs1 O1 45.17(9) 2_546 2_546 ?
O4 Cs1 O1 48.65(9) 2_546 1_545 ?
O4 Cs1 O1 136.06(14) 2_546 2_556 ?
O4 Cs1 O1 139.71(16) 2_546 . ?
O4 Cs1 O2 98.56(11) 2_546 6_565 ?
O4 Cs1 O3 82.00(9) 1_545 . ?
O4 Cs1 O3 141.17(14) 2_546 . ?
O4 Cs1 O3 90.12(11) 2_546 2_556 ?
O4 Cs1 O4 77.50(12) 2_546 1_545 ?
Cs1 As1 Cs1 108.91(7) 2_556 6_665 ?
Cs1 As1 Cs1 5.55(8) 5_666 6_665 ?
Cs1 As1 Cs1 100.49(8) 1_565 5_666 ?
Cs1 As1 Cs1 5.47(8) 2_556 . ?
Cs1 As1 Cs1 109.26(7) 5_666 . ?
Cs1 As1 Cs1 105.260(10) 2_566 . ?
Cs1 As1 Cs1 5.52(8) 2_566 1_565 ?
Cs1 As1 Cs1 101.59(8) 1_565 . ?
Cs1 As1 Cs1 105.244(10) 2_556 1_565 ?
Cs1 As1 Cs1 100.05(9) 2_566 6_665 ?
Cs1 As1 Cs1 105.71(7) . 6_665 ?
Cs1 As1 Cs1 97.32(6) 1_565 6_665 ?
Cs1 As1 Cs1 102.82(7) 2_566 5_666 ?
Cs1 As1 Cs1 112.09(7) 2_556 5_666 ?
Cs1 As1 Cs1 108.59(9) 2_566 2_556 ?
O1 As1 Cs1 73.73(19) . 5_666 ?
O1 As1 Cs1 68.20(19) . 6_665 ?
O1 As1 Cs1 62.9(2) . 2_556 ?
O1 As1 Cs1 71.01(17) . 2_566 ?
O1 As1 Cs1 65.49(17) . 1_565 ?
O1 As1 Cs1 57.44(19) . . ?
O1 As1 O2 113.3(2) . . ?
O1 As1 O3 108.6(2) . . ?
O1 As1 O4 108.4(2) . . ?
O2 As1 Cs1 168.17(15) . 2_556 ?
O2 As1 Cs1 81.83(13) . 1_565 ?
O2 As1 Cs1 79.25(14) . 2_566 ?
O2 As1 Cs1 165.91(14) . . ?
O2 As1 Cs1 60.21(12) . 6_665 ?
O2 As1 Cs1 56.67(12) . 5_666 ?
O2 As1 O3 109.79(18) . . ?
O2 As1 O4 109.02(17) . . ?
O3 As1 Cs1 63.39(12) . 2_556 ?
O3 As1 Cs1 89.22(12) . 6_665 ?
O3 As1 Cs1 168.37(13) . 1_565 ?
O3 As1 Cs1 67.25(12) . . ?
O3 As1 Cs1 169.57(14) . 2_566 ?
O3 As1 Cs1 86.83(12) . 5_666 ?
O4 As1 Cs1 162.92(13) . 6_665 ?
O4 As1 Cs1 163.32(12) . 5_666 ?
O4 As1 Cs1 66.93(14) . 1_565 ?
O4 As1 Cs1 63.69(14) . 2_566 ?
O4 As1 Cs1 82.65(14) . 2_556 ?
O4 As1 Cs1 84.74(14) . . ?
O4 As1 O3 107.46(17) . . ?
Cs1 Cu1 Cs1 97.64(9) 2_566 6_665 ?
Cs1 Cu1 Cs1 100.96(5) 1_565 6_665 ?
Cs1 Cu1 Cs1 103.48(10) 1_565 . ?
Cs1 Cu1 Cs1 103.83(7) 6_665 2_556 ?
Cs1 Cu1 Cs1 97.38(9) 2_566 2_556 ?
Cs1 Cu1 Cs1 107.34(6) . 6_665 ?
Cs1 Cu1 Cs1 5.44(7) 1_565 2_566 ?
Cs1 Cu1 Cs1 100.623(13) 1_565 2_556 ?
Cs1 Cu1 Cs1 5.26(7) . 2_556 ?
Cs1 Cu1 Cs1 100.582(13) . 2_566 ?
Cu2 Cu1 Cs1 106.66(4) . 2_556 ?
Cu2 Cu1 Cs1 102.62(4) . . ?
Cu2 Cu1 Cs1 148.32(4) . 1_565 ?
Cu2 Cu1 Cs1 88.01(5) . 6_665 ?
Cu2 Cu1 Cs1 153.25(4) . 2_566 ?
Cu3 Cu1 Cs1 91.91(5) . 1_565 ?
Cu3 Cu1 Cs1 99.40(5) . 2_556 ?
Cu3 Cu1 Cs1 150.73(5) . 6_665 ?
Cu3 Cu1 Cs1 94.81(5) . . ?
Cu3 Cu1 Cs1 96.79(5) . 2_566 ?
Cu3 Cu1 Cu2 68.239(15) . . ?
O1 Cu1 Cs1 68.60(15) . 1_565 ?
O1 Cu1 Cs1 70.61(17) . 6_665 ?
O1 Cu1 Cs1 52.63(17) . 2_556 ?
O1 Cu1 Cs1 57.88(17) . . ?
O1 Cu1 Cs1 63.27(15) . 2_566 ?
O1 Cu1 Cu2 142.11(15) . . ?
O1 Cu1 Cu3 138.61(17) . . ?
O1 Cu1 O2 103.66(18) . 5_676 ?
O1 Cu1 O3 98.98(17) . 5_666 ?
O1 Cu1 O4 96.4(2) . 2_556 ?
O1 Cu1 O5 178.3(2) . . ?
O2 Cu1 Cs1 160.45(9) 5_676 . ?
O2 Cu1 Cs1 155.58(9) 5_676 2_556 ?
O2 Cu1 Cs1 68.18(9) 5_676 6_665 ?
O2 Cu1 Cs1 60.43(11) 5_676 1_565 ?
O2 Cu1 Cs1 62.39(10) 5_676 2_566 ?
O2 Cu1 Cu2 96.32(9) 5_676 . ?
O2 Cu1 Cu3 96.68(9) 5_676 . ?
O3 Cu1 Cs1 154.71(11) 5_666 2_566 ?
O3 Cu1 Cs1 82.38(12) 5_666 . ?
O3 Cu1 Cs1 58.02(11) 5_666 6_665 ?
O3 Cu1 Cs1 83.48(12) 5_666 2_556 ?
O3 Cu1 Cs1 158.80(12) 5_666 1_565 ?
O3 Cu1 Cu2 43.59(9) 5_666 . ?
O3 Cu1 Cu3 108.05(9) 5_666 . ?
O3 Cu1 O2 108.80(15) 5_666 5_676 ?
O3 Cu1 O4 138.91(14) 5_666 2_556 ?
O4 Cu1 Cs1 161.76(11) 2_556 6_665 ?
O4 Cu1 Cs1 61.60(12) 2_556 1_565 ?
O4 Cu1 Cs1 74.12(11) 2_556 . ?
O4 Cu1 Cs1 76.18(11) 2_556 2_556 ?
O4 Cu1 Cs1 64.54(12) 2_556 2_566 ?
O4 Cu1 Cu2 109.62(11) 2_556 . ?
O4 Cu1 Cu3 43.23(10) 2_556 . ?
O4 Cu1 O2 104.12(14) 2_556 5_676 ?
O5 Cu1 Cs1 126.88(10) . 2_556 ?
O5 Cu1 Cs1 121.62(10) . . ?
O5 Cu1 Cs1 110.97(11) . 6_665 ?
O5 Cu1 Cs1 110.31(10) . 1_565 ?
O5 Cu1 Cs1 115.66(10) . 2_566 ?
O5 Cu1 Cu2 39.20(9) . . ?
O5 Cu1 Cu3 39.79(10) . . ?
O5 Cu1 O2 76.63(12) . 5_676 ?
O5 Cu1 O3 82.44(13) . 5_666 ?
O5 Cu1 O4 81.94(15) . 2_556 ?
Cl1 Cu2 Cu1 101.14(2) 4 . ?
O2 Cu2 Cu1 136.75(10) 8_564 . ?
O2 Cu2 Cl1 93.35(11) 8_564 4 ?
O2 Cu2 O3 179.88(17) 8_564 5_666 ?
O3 Cu2 Cu1 43.23(9) 5_666 . ?
O3 Cu2 Cl1 86.55(11) 5_666 4 ?
O5 Cu2 Cu1 39.14(9) . . ?
O5 Cu2 Cu1 131.11(9) 4_545 . ?
O5 Cu2 Cl1 96.37(10) 4_545 4 ?
O5 Cu2 Cl1 103.56(10) . 4 ?
O5 Cu2 O2 86.49(13) 4_545 8_564 ?
O5 Cu2 O2 97.94(13) . 8_564 ?
O5 Cu2 O3 82.03(13) . 5_666 ?
O5 Cu2 O3 93.58(13) 4_545 5_666 ?
O5 Cu2 O5 159.24(10) 4_545 . ?
Cu1 Cu3 Cu1 180.00(3) . 7_565 ?
O4 Cu3 Cu1 45.02(10) 2_556 . ?
O4 Cu3 Cu1 134.98(10) 2_556 7_565 ?
O4 Cu3 Cu1 45.02(10) 8_564 7_565 ?
O4 Cu3 Cu1 134.98(10) 8_564 . ?
O4 Cu3 O4 180.0 8_564 2_556 ?
O5 Cu3 Cu1 139.99(9) 7_565 . ?
O5 Cu3 Cu1 140.00(9) . 7_565 ?
O5 Cu3 Cu1 40.00(9) . . ?
O5 Cu3 Cu1 40.00(9) 7_565 7_565 ?
O5 Cu3 O4 83.91(13) . 2_556 ?
O5 Cu3 O4 96.09(13) 7_565 2_556 ?
O5 Cu3 O4 83.91(13) 7_565 8_564 ?
O5 Cu3 O4 96.09(13) . 8_564 ?
O5 Cu3 O5 180.0 7_565 . ?
Cs1 Cl1 Cs1 180.0 7 . ?
Cu2 Cl1 Cs1 87.76(6) 6_565 7 ?
Cu2 Cl1 Cs1 92.24(6) 6_565 . ?
Cu2 Cl1 Cs1 92.24(6) 4_545 7 ?
Cu2 Cl1 Cs1 87.76(6) 4_545 . ?
Cu2 Cl1 Cu2 180.0 6_565 4_545 ?
Cs1 O1 Cs1 123.87(15) . 2_566 ?
Cs1 O1 Cs1 123.88(15) 2_556 1_565 ?
Cs1 O1 Cs1 123.7(2) 2_556 2_566 ?
Cs1 O1 Cs1 123.1(2) . 1_565 ?
Cs1 O1 Cs1 6.61(8) 2_566 1_565 ?
Cs1 O1 Cs1 6.98(9) 2_556 . ?
As1 O1 Cs1 91.8(2) . 2_556 ?
As1 O1 Cs1 98.8(2) . . ?
As1 O1 Cs1 83.54(17) . 2_566 ?
As1 O1 Cs1 90.15(18) . 1_565 ?
As1 O1 Cu1 166.2(4) . . ?
Cu1 O1 Cs1 83.07(16) . 1_565 ?
Cu1 O1 Cs1 89.58(17) . 2_566 ?
Cu1 O1 Cs1 101.98(19) . 2_556 ?
Cu1 O1 Cs1 95.02(18) . . ?
Cs1 O2 Cs1 5.73(10) 5_666 6_665 ?
As1 O2 Cs1 96.10(14) . 6_665 ?
As1 O2 Cs1 98.95(15) . 5_666 ?
As1 O2 Cu1 150.3(2) . 5_676 ?
As1 O2 Cu2 115.09(17) . 8_565 ?
Cu1 O2 Cs1 82.27(10) 5_676 6_665 ?
Cu1 O2 Cs1 82.28(10) 5_676 5_666 ?
Cu2 O2 Cs1 120.70(16) 8_565 5_666 ?
Cu2 O2 Cs1 126.39(16) 8_565 6_665 ?
Cu2 O2 Cu1 88.50(12) 8_565 5_676 ?
Cs1 O3 Cs1 4.99(11) 2_556 . ?
As1 O3 Cs1 87.93(12) . . ?
As1 O3 Cs1 90.52(13) . 2_556 ?
As1 O3 Cu1 136.6(2) . 5_666 ?
As1 O3 Cu2 119.15(17) . 5_666 ?
Cu1 O3 Cs1 91.25(12) 5_666 . ?
Cu1 O3 Cs1 92.30(13) 5_666 2_556 ?
Cu1 O3 Cu2 93.17(13) 5_666 5_666 ?
Cu2 O3 Cs1 131.32(16) 5_666 . ?
Cu2 O3 Cs1 126.37(16) 5_666 2_556 ?
Cs1 O4 Cs1 5.28(7) 2_566 1_565 ?
As1 O4 Cs1 88.00(16) . 1_565 ?
As1 O4 Cs1 89.92(16) . 2_566 ?
As1 O4 Cu1 144.2(2) . 2_556 ?
As1 O4 Cu3 117.28(19) . 2_556 ?
Cu1 O4 Cs1 85.26(13) 2_556 1_565 ?
Cu1 O4 Cs1 86.55(14) 2_556 2_566 ?
Cu3 O4 Cs1 129.13(15) 2_556 2_566 ?
Cu3 O4 Cs1 134.22(15) 2_556 1_565 ?
Cu3 O4 Cu1 91.76(15) 2_556 2_556 ?
Cu1 O5 Cu2 101.66(14) . . ?
Cu2 O5 Cu1 108.32(14) 4 . ?
Cu2 O5 Cu2 113.69(16) 4 . ?
Cu3 O5 Cu1 100.20(15) . . ?
Cu3 O5 Cu2 110.91(15) . 4 ?
Cu3 O5 Cu2 119.98(15) . . ?

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
Cs1 As1 O1 Cs1 -123.7(2) 2_566 . . 2_556 ?
Cs1 As1 O1 Cs1 -109.97(14) 5_666 . . 1_565 ?
Cs1 As1 O1 Cs1 123.37(16) . . . 2_566 ?
Cs1 As1 O1 Cs1 -123.91(16) 1_565 . . 2_556 ?
Cs1 As1 O1 Cs1 123.7(2) 2_556 . . 2_566 ?
Cs1 As1 O1 Cs1 126.12(15) 5_666 . . 2_556 ?
Cs1 As1 O1 Cs1 0.20(14) 2_566 . . 1_565 ?
Cs1 As1 O1 Cs1 -0.33(15) . . . 2_556 ?
Cs1 As1 O1 Cs1 -109.46(14) 6_665 . . 1_565 ?
Cs1 As1 O1 Cs1 126.63(15) 6_665 . . 2_556 ?
Cs1 As1 O1 Cs1 -110.18(12) 5_666 . . 2_566 ?
Cs1 As1 O1 Cs1 -123.37(16) 2_566 . . . ?
Cs1 As1 O1 Cs1 -109.66(14) 6_665 . . 2_566 ?
Cs1 As1 O1 Cs1 0.33(14) 2_556 . . . ?
Cs1 As1 O1 Cs1 123.91(16) 2_556 . . 1_565 ?
Cs1 As1 O1 Cs1 -123.6(2) 1_565 . . . ?
Cs1 As1 O1 Cs1 123.6(2) . . . 1_565 ?
Cs1 As1 O1 Cs1 126.45(16) 5_666 . . . ?
Cs1 As1 O1 Cs1 126.97(18) 6_665 . . . ?
Cs1 As1 O1 Cs1 -0.20(14) 1_565 . . 2_566 ?
Cs1 As1 O1 Cu1 -175.7(14) 2_556 . . . ?
Cs1 As1 O1 Cu1 60.6(13) 2_566 . . . ?
Cs1 As1 O1 Cu1 -176.0(15) . . . . ?
Cs1 As1 O1 Cu1 60.4(13) 1_565 . . . ?
Cs1 As1 O1 Cu1 -49.6(13) 5_666 . . . ?
Cs1 As1 O1 Cu1 -49.1(13) 6_665 . . . ?
Cs1 As1 O2 Cs1 -103.32(9) 1_565 . . 6_665 ?
Cs1 As1 O2 Cs1 -108.27(11) 2_566 . . 6_665 ?
Cs1 As1 O2 Cs1 -5.01(8) 6_665 . . 5_666 ?
Cs1 As1 O2 Cs1 1.8(6) . . . 6_665 ?
Cs1 As1 O2 Cs1 24.3(6) 2_556 . . 6_665 ?
Cs1 As1 O2 Cs1 -3.2(6) . . . 5_666 ?
Cs1 As1 O2 Cs1 5.01(8) 5_666 . . 6_665 ?
Cs1 As1 O2 Cs1 19.3(6) 2_556 . . 5_666 ?
Cs1 As1 O2 Cs1 -108.33(11) 1_565 . . 5_666 ?
Cs1 As1 O2 Cs1 -113.28(11) 2_566 . . 5_666 ?
Cs1 As1 O2 Cu1 -23.2(4) 2_566 . . 5_676 ?
Cs1 As1 O2 Cu1 86.9(7) . . . 5_676 ?
Cs1 As1 O2 Cu1 90.1(4) 5_666 . . 5_676 ?
Cs1 As1 O2 Cu1 109.4(6) 2_556 . . 5_676 ?
Cs1 As1 O2 Cu1 -18.2(4) 1_565 . . 5_676 ?
Cs1 As1 O2 Cu1 85.1(4) 6_665 . . 5_676 ?
Cs1 As1 O2 Cu2 116.6(2) 2_566 . . 8_565 ?
Cs1 As1 O2 Cu2 -133.3(4) . . . 8_565 ?
Cs1 As1 O2 Cu2 -130.1(2) 5_666 . . 8_565 ?
Cs1 As1 O2 Cu2 -110.8(5) 2_556 . . 8_565 ?
Cs1 As1 O2 Cu2 121.5(2) 1_565 . . 8_565 ?
Cs1 As1 O2 Cu2 -135.1(2) 6_665 . . 8_565 ?
Cs1 As1 O3 Cs1 17.0(6) 1_565 . . . ?
Cs1 As1 O3 Cs1 45.5(7) 2_566 . . . ?
Cs1 As1 O3 Cs1 41.2(6) 2_566 . . 2_556 ?
Cs1 As1 O3 Cs1 -107.42(9) 6_665 . . . ?
Cs1 As1 O3 Cs1 4.26(14) 2_556 . . . ?
Cs1 As1 O3 Cs1 -4.26(14) . . . 2_556 ?
Cs1 As1 O3 Cs1 -111.68(10) 6_665 . . 2_556 ?
Cs1 As1 O3 Cs1 12.7(7) 1_565 . . 2_556 ?
Cs1 As1 O3 Cs1 -116.69(10) 5_666 . . 2_556 ?
Cs1 As1 O3 Cs1 -112.43(9) 5_666 . . . ?
Cs1 As1 O3 Cu1 135.1(5) 2_566 . . 5_666 ?
Cs1 As1 O3 Cu1 89.6(3) . . . 5_666 ?
Cs1 As1 O3 Cu1 -22.8(3) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu1 93.9(3) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu1 106.6(6) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu1 -17.8(3) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -137.4(2) . . . 5_666 ?
Cs1 As1 O3 Cu2 110.15(19) 5_666 . . 5_666 ?
Cs1 As1 O3 Cu2 -133.2(2) 2_556 . . 5_666 ?
Cs1 As1 O3 Cu2 115.16(19) 6_665 . . 5_666 ?
Cs1 As1 O3 Cu2 -120.4(5) 1_565 . . 5_666 ?
Cs1 As1 O3 Cu2 -91.9(6) 2_566 . . 5_666 ?
Cs1 As1 O4 Cs1 38.0(5) 5_666 . . 2_566 ?
Cs1 As1 O4 Cs1 -114.99(10) 2_556 . . 2_566 ?
Cs1 As1 O4 Cs1 42.9(5) 5_666 . . 1_565 ?
Cs1 As1 O4 Cs1 18.9(5) 6_665 . . 2_566 ?
Cs1 As1 O4 Cs1 -4.92(8) 1_565 . . 2_566 ?
Cs1 As1 O4 Cs1 4.92(8) 2_566 . . 1_565 ?
Cs1 As1 O4 Cs1 -109.90(7) . . . 2_566 ?
Cs1 As1 O4 Cs1 23.8(5) 6_665 . . 1_565 ?
Cs1 As1 O4 Cs1 -104.97(8) . . . 1_565 ?
Cs1 As1 O4 Cs1 -110.06(6) 2_556 . . 1_565 ?
Cs1 As1 O4 Cu1 122.0(4) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu1 84.0(4) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu1 -31.0(3) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu1 -25.9(3) . . . 2_556 ?
Cs1 As1 O4 Cu1 102.9(5) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu1 79.1(3) 1_565 . . 2_556 ?
Cs1 As1 O4 Cu3 -97.2(5) 5_666 . . 2_556 ?
Cs1 As1 O4 Cu3 -135.2(2) 2_566 . . 2_556 ?
Cs1 As1 O4 Cu3 109.83(19) 2_556 . . 2_556 ?
Cs1 As1 O4 Cu3 114.92(18) . . . 2_556 ?
Cs1 As1 O4 Cu3 -116.3(4) 6_665 . . 2_556 ?
Cs1 As1 O4 Cu3 -140.1(2) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -123.25(16) 2_556 . . 1_565 ?
Cs1 Cu1 O1 Cs1 123.98(16) 2_566 . . . ?
Cs1 Cu1 O1 Cs1 -123.98(16) . . . 2_566 ?
Cs1 Cu1 O1 Cs1 -124.4(2) 2_556 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -0.46(15) 2_556 . . . ?
Cs1 Cu1 O1 Cs1 -122.8(2) . . . 1_565 ?
Cs1 Cu1 O1 Cs1 122.8(2) 1_565 . . . ?
Cs1 Cu1 O1 Cs1 1.18(14) 2_566 . . 1_565 ?
Cs1 Cu1 O1 Cs1 -126.45(16) 6_665 . . . ?
Cs1 Cu1 O1 Cs1 109.57(14) 6_665 . . 2_566 ?
Cs1 Cu1 O1 Cs1 -1.18(14) 1_565 . . 2_566 ?
Cs1 Cu1 O1 Cs1 0.46(15) . . . 2_556 ?
Cs1 Cu1 O1 Cs1 110.75(12) 6_665 . . 1_565 ?
Cs1 Cu1 O1 Cs1 124.4(2) 2_566 . . 2_556 ?
Cs1 Cu1 O1 Cs1 123.25(17) 1_565 . . 2_556 ?
Cs1 Cu1 O1 Cs1 -125.99(17) 6_665 . . 2_556 ?
Cs1 Cu1 O1 As1 -61.1(13) 1_565 . . . ?
Cs1 Cu1 O1 As1 -60.0(13) 2_566 . . . ?
Cs1 Cu1 O1 As1 49.6(13) 6_665 . . . ?
Cs1 Cu1 O1 As1 176.1(14) . . . . ?
Cs1 Cu1 O1 As1 175.6(15) 2_556 . . . ?
Cs1 Cu1 O5 Cu2 49.08(18) 1_565 . . 4 ?
Cs1 Cu1 O5 Cu2 58.08(13) 6_665 . . . ?
Cs1 Cu1 O5 Cu2 -69.57(17) . . . . ?
Cs1 Cu1 O5 Cu2 170.40(11) . . . 4 ?
Cs1 Cu1 O5 Cu2 169.11(11) 1_565 . . . ?
Cs1 Cu1 O5 Cu2 -69.33(18) 2_556 . . . ?
Cs1 Cu1 O5 Cu2 168.08(10) 2_566 . . . ?
Cs1 Cu1 O5 Cu2 -61.96(16) 6_665 . . 4 ?
Cs1 Cu1 O5 Cu2 170.63(10) 2_556 . . 4 ?
Cs1 Cu1 O5 Cu2 48.05(19) 2_566 . . 4 ?
Cs1 Cu1 O5 Cu3 -68.16(14) 2_566 . . . ?
Cs1 Cu1 O5 Cu3 -67.13(14) 1_565 . . . ?
Cs1 Cu1 O5 Cu3 54.19(16) . . . . ?
Cs1 Cu1 O5 Cu3 54.42(17) 2_556 . . . ?
Cs1 Cu1 O5 Cu3 -178.17(7) 6_665 . . . ?
Cu1 Cu2 O5 Cu2 116.2(2) . . . 4 ?
Cu1 Cu2 O5 Cu3 -109.1(2) . . . . ?
Cu1 Cu3 O5 Cu1 180.000(1) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 65.7(2) 7_565 . . 4 ?
Cu1 Cu3 O5 Cu2 -70.1(2) 7_565 . . . ?
Cu1 Cu3 O5 Cu2 109.9(2) . . . . ?
Cu1 Cu3 O5 Cu2 -114.3(2) . . . 4 ?
Cu2 Cu1 O1 Cs1 -67.3(3) . . . . ?
Cu2 Cu1 O1 Cs1 169.95(18) . . . 1_565 ?
Cu2 Cu1 O1 Cs1 168.77(16) . . . 2_566 ?
Cu2 Cu1 O1 Cs1 -66.8(3) . . . 2_556 ?
Cu2 Cu1 O1 As1 108.8(13) . . . . ?
Cu2 Cu1 O5 Cu2 -120.0(2) . . . 4 ?
Cu2 Cu1 O5 Cu3 123.75(18) . . . . ?
Cu3 Cu1 O1 Cs1 -68.2(2) . . . 2_566 ?
Cu3 Cu1 O1 Cs1 -67.0(2) . . . 1_565 ?
Cu3 Cu1 O1 Cs1 55.8(2) . . . . ?
Cu3 Cu1 O1 Cs1 56.2(3) . . . 2_556 ?
Cu3 Cu1 O1 As1 -128.2(13) . . . . ?
Cu3 Cu1 O5 Cu2 -123.75(18) . . . . ?
Cu3 Cu1 O5 Cu2 116.2(2) . . . 4 ?
Cl1 Cu2 O5 Cu1 -91.06(12) 4 . . . ?
Cl1 Cu2 O5 Cu2 25.12(16) 4 . . 4 ?
Cl1 Cu2 O5 Cu3 159.80(13) 4 . . . ?
O1 As1 O2 Cs1 -44.5(2) . . . 6_665 ?
O1 As1 O2 Cs1 -49.6(2) . . . 5_666 ?
O1 As1 O2 Cu1 40.6(5) . . . 5_676 ?
O1 As1 O2 Cu2 -179.7(2) . . . 8_565 ?
O1 As1 O3 Cs1 -40.8(2) . . . . ?
O1 As1 O3 Cs1 -45.0(2) . . . 2_556 ?
O1 As1 O3 Cu1 48.8(4) . . . 5_666 ?
O1 As1 O3 Cu2 -178.2(3) . . . 5_666 ?
O1 As1 O4 Cs1 -56.8(2) . . . 2_566 ?
O1 As1 O4 Cs1 -51.9(2) . . . 1_565 ?
O1 As1 O4 Cu1 27.2(4) . . . 2_556 ?
O1 As1 O4 Cu3 168.0(2) . . . 2_556 ?
O2 As1 O1 Cs1 -68.5(2) . . . 1_565 ?
O2 As1 O1 Cs1 167.60(16) . . . 2_556 ?
O2 As1 O1 Cs1 167.93(16) . . . . ?
O2 As1 O1 Cs1 -68.7(2) . . . 2_566 ?
O2 As1 O1 Cu1 -8.1(14) . . . . ?
O2 As1 O3 Cs1 -165.21(14) . . . . ?
O2 As1 O3 Cs1 -169.47(14) . . . 2_556 ?
O2 As1 O3 Cu1 -75.6(3) . . . 5_666 ?
O2 As1 O3 Cu2 57.4(3) . . . 5_666 ?
O2 As1 O4 Cs1 71.93(14) . . . 1_565 ?
O2 As1 O4 Cs1 67.01(15) . . . 2_566 ?
O2 As1 O4 Cu1 151.0(3) . . . 2_556 ?
O2 As1 O4 Cu3 -68.2(2) . . . 2_556 ?
O2 Cu1 O1 Cs1 172.96(13) 5_676 . . . ?
O2 Cu1 O1 Cs1 48.98(17) 5_676 . . 2_566 ?
O2 Cu1 O1 Cs1 173.41(15) 5_676 . . 2_556 ?
O2 Cu1 O1 Cs1 50.16(15) 5_676 . . 1_565 ?
O2 Cu1 O1 As1 -11.0(14) 5_676 . . . ?
O2 Cu1 O5 Cu2 118.07(16) 5_676 . . . ?
O2 Cu1 O5 Cu2 -1.96(15) 5_676 . . 4 ?
O2 Cu1 O5 Cu3 -118.17(15) 5_676 . . . ?
O2 Cu2 O5 Cu1 173.53(15) 8_564 . . . ?
O2 Cu2 O5 Cu2 -70.29(18) 8_564 . . 4 ?
O2 Cu2 O5 Cu3 64.39(19) 8_564 . . . ?
O3 As1 O1 Cs1 169.19(15) . . . 1_565 ?
O3 As1 O1 Cs1 45.6(2) . . . . ?
O3 As1 O1 Cs1 168.99(15) . . . 2_566 ?
O3 As1 O1 Cs1 45.3(2) . . . 2_556 ?
O3 As1 O1 Cu1 -130.4(13) . . . . ?
O3 As1 O2 Cs1 77.13(16) . . . 6_665 ?
O3 As1 O2 Cs1 72.11(16) . . . 5_666 ?
O3 As1 O2 Cu1 162.2(4) . . . 5_676 ?
O3 As1 O2 Cu2 -58.0(2) . . . 8_565 ?
O3 As1 O4 Cs1 -169.13(12) . . . 1_565 ?
O3 As1 O4 Cs1 -174.05(13) . . . 2_566 ?
O3 As1 O4 Cu1 -90.1(4) . . . 2_556 ?
O3 As1 O4 Cu3 50.8(2) . . . 2_556 ?
O3 Cu1 O1 Cs1 162.14(14) 5_666 . . 1_565 ?
O3 Cu1 O1 Cs1 160.96(14) 5_666 . . 2_566 ?
O3 Cu1 O1 Cs1 -74.61(19) 5_666 . . 2_556 ?
O3 Cu1 O1 Cs1 -75.07(17) 5_666 . . . ?
O3 Cu1 O1 As1 101.0(13) 5_666 . . . ?
O3 Cu1 O5 Cu2 -113.42(18) 5_666 . . 4 ?
O3 Cu1 O5 Cu2 6.62(15) 5_666 . . . ?
O3 Cu1 O5 Cu3 130.37(15) 5_666 . . . ?
O3 Cu2 O5 Cu1 -6.58(15) 5_666 . . . ?
O3 Cu2 O5 Cu2 109.59(18) 5_666 . . 4 ?
O3 Cu2 O5 Cu3 -115.72(19) 5_666 . . . ?
O4 As1 O1 Cs1 52.49(18) . . . 2_566 ?
O4 As1 O1 Cs1 -71.22(19) . . . 2_556 ?
O4 As1 O1 Cs1 -70.9(2) . . . . ?
O4 As1 O1 Cs1 52.69(19) . . . 1_565 ?
O4 As1 O1 Cu1 113.1(13) . . . . ?
O4 As1 O2 Cs1 -165.40(14) . . . 6_665 ?
O4 As1 O2 Cs1 -170.41(15) . . . 5_666 ?
O4 As1 O2 Cu1 -80.3(4) . . . 5_676 ?
O4 As1 O2 Cu2 59.5(2) . . . 8_565 ?
O4 As1 O3 Cs1 72.09(16) . . . 2_556 ?
O4 As1 O3 Cs1 76.35(15) . . . . ?
O4 As1 O3 Cu1 166.0(3) . . . 5_666 ?
O4 As1 O3 Cu2 -61.1(2) . . . 5_666 ?
O4 Cu1 O1 Cs1 67.17(18) 2_556 . . 2_556 ?
O4 Cu1 O1 Cs1 -57.27(15) 2_556 . . 2_566 ?
O4 Cu1 O1 Cs1 -56.09(14) 2_556 . . 1_565 ?
O4 Cu1 O1 Cs1 66.71(16) 2_556 . . . ?
O4 Cu1 O1 As1 -117.2(13) 2_556 . . . ?
O4 Cu1 O5 Cu2 104.70(17) 2_556 . . 4 ?
O4 Cu1 O5 Cu2 -135.26(16) 2_556 . . . ?
O4 Cu1 O5 Cu3 -11.51(13) 2_556 . . . ?
O4 Cu3 O5 Cu1 -168.16(14) 8_564 . . . ?
O4 Cu3 O5 Cu1 11.84(14) 2_556 . . . ?
O4 Cu3 O5 Cu2 121.77(18) 2_556 . . . ?
O4 Cu3 O5 Cu2 -58.23(18) 8_564 . . . ?
O4 Cu3 O5 Cu2 77.59(17) 8_564 . . 4 ?
O4 Cu3 O5 Cu2 -102.41(17) 2_556 . . 4 ?
O5 Cu2 O5 Cu1 72.38(13) 4_545 . . . ?
O5 Cu2 O5 Cu2 -171.44(18) 4_545 . . 4 ?
O5 Cu2 O5 Cu3 -36.76(18) 4_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.355
_oxdiff_exptl_absorpt_empirical_full_min 0.393
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.687(3) 12598 9059 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.195(2) 0 7497 nmt 0.4896 -1.5381 0.0089 -0.4934 -0.4897 -0.0021 -0.0046
-0.0006 -0.9995
3 0.118(2) 0 6598 nmt 0.4872 1.5423 0.0093 0.4942 -0.4873 0.0029 -0.0011
-0.0016 -0.9999

_twin_special_details            
;
Component 2 rotated by -179.9023° 
around [0.95 -0.31 -0.00] (reciprocal) or [0.69 -0.72 0.00] (direct)
Component 3 rotated by -179.9908° 
around [0.95 0.32 -0.00] (reciprocal) or [0.69 0.72 0.00] (direct)
;
####################################################################### 
# 
# 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_aver-ascscl-t-rep_07_340_00
_database_code_depnum_ccdc_archive 'CCDC 2480031'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3128(2)
_cell_length_b                   6.3128(2)
_cell_length_c                   8.3897(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.55(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    340(1)
_cell_measurement_theta_max      41.6640
_cell_measurement_theta_min      2.4020
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.071
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0307
-7 2 -6 0.0448
-6 8 -5 0.0397
1 7 0 0.0392
5 4 3 0.0470
6 2 5 0.0476
7 -5 6 0.0488
6 -4 -8 0.0392
8 -7 0 0.0349
5 -5 9 0.0554
-1 -1 12 0.0502
1 1 -12 0.0493
-7 4 8 0.0439
-8 6 3 0.0457
7 1 -3 0.0373
8 -2 0 0.0407
3 4 -6 0.0475
-2 -5 7 0.0450
-7 0 3 0.0481
-9 3 -1 0.0472
0 -5 -9 0.0403
-3 7 7 0.0397
1 3 10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0023 -0.9981 -0.0021 0.0062 -0.1200 0.0486
-7.3767 1.7297 -5.8912 0.0082 -0.6004 -0.7996
-5.8294 7.6934 -5.1114 -0.0000 0.2786 -0.9604
1.1870 7.0404 0.4205 -0.0088 0.9679 -0.2513
4.5710 3.9700 3.2871 -0.0102 0.9723 0.2337
5.9459 1.9507 4.5074 -0.0100 0.8822 0.4709
7.4763 -4.8307 6.1925 -0.0051 0.2422 0.9702
6.2417 -4.1454 -8.2856 0.9678 0.0088 0.2514
8.3307 -6.8735 0.2696 0.4823 0.0023 0.8760
4.6247 -4.8979 9.2939 -0.3857 -0.0063 0.9226
-0.6962 -0.8079 11.6579 -0.8750 -0.0099 0.4841
0.9755 0.5768 -11.6431 0.8907 0.0100 -0.4544
-6.5800 4.4864 7.7519 -0.9501 -0.0085 -0.3119
-8.2145 6.4049 2.8836 -0.7006 -0.0049 -0.7135
6.9531 0.8403 -3.2627 0.6134 0.7446 0.2633
8.4675 -1.8705 -0.3357 0.5024 0.6081 0.6147
3.2176 4.2577 -6.3730 0.6109 0.7438 -0.2712
-1.5464 -5.2505 7.0906 -0.5644 -0.6882 0.4559
-7.2814 -0.3964 2.8089 -0.6015 -0.7299 -0.3249
-8.7502 3.2672 -1.3303 -0.4063 -0.4907 -0.7708
0.1710 -4.7606 -9.3985 0.7176 -0.6800 -0.1504
-3.1296 7.3356 6.6460 -0.6979 0.6598 -0.2787
1.0988 3.3994 10.0494 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15854
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.877
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      340(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0550904000
_diffrn_orient_matrix_UB_12      -0.0062243000
_diffrn_orient_matrix_UB_13      -0.0721957000
_diffrn_orient_matrix_UB_21      0.0988591000
_diffrn_orient_matrix_UB_22      0.1200067000
_diffrn_orient_matrix_UB_23      0.0133687000
_diffrn_orient_matrix_UB_31      0.0634519000
_diffrn_orient_matrix_UB_32      -0.0489015000
_diffrn_orient_matrix_UB_33      0.0419234000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                718
_reflns_number_total             802
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.323
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0290(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.094
_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)+(0.0178P)²+0.5133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.972(2) 0.051(4) Uani 0.33(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.928(3) 0.038(2) Uani 0.17(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80657(3) 0.01283(8) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22215(5) 0.01935(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03524(15) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0474(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0019(3) 0.0409(10) Uani 1 6 d S T P . .
O2 O 0.0459(4) 0.52293(18) 0.73637(19) 0.0392(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4473(3) 0.0127(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.47(4) 7_777 ?
Cs1A Cs1B 0.84(4) 7_777 ?
Cs1A O1 3.6513(12) 7_667 ?
Cs1A O1 3.6533(13) 1_665 ?
Cs1A O1 3.6533(13) 1_655 ?
Cs1A O1 3.6513(12) 7_677 ?
Cs1A O1 3.6513(12) 7_777 ?
Cs1A O1 3.6533(13) . ?
Cs1A O2 3.733(10) 3_565 ?
Cs1A O2 3.733(10) 2_665 ?
Cs1A O2 3.733(10) 1_655 ?
Cs1A O2 3.733(10) 2_775 ?
Cs1B Cs1A 0.84(4) 7_777 ?
Cs1B Cs1B 1.20(4) 7_777 ?
Cs1B Cl1 3.59(2) . ?
Cs1B O1 3.692(4) 7_677 ?
Cs1B O1 3.692(4) 7_777 ?
Cs1B O1 3.692(4) 7_667 ?
Cs1B O2 3.552(10) 1_665 ?
Cs1B O2 3.552(10) 3_565 ?
Cs1B O2 3.552(10) 2_665 ?
Cs1B O2 3.552(10) 3_665 ?
Cs1B O2 3.552(10) 1_655 ?
Cs1B O2 3.552(10) 2_775 ?
As1 Cs1A 3.900(7) 1_445 ?
As1 Cs1A 3.900(7) 1_455 ?
As1 Cs1A 4.091(9) 7_677 ?
As1 Cs1A 4.091(9) 7_777 ?
As1 Cs1B 3.785(6) 1_445 ?
As1 Cs1B 3.785(6) 1_455 ?
As1 O1 1.638(3) . ?
As1 O2 1.678(2) . ?
As1 O2 1.678(2) 3_565 ?
As1 O2 1.6783(19) 2_665 ?
Cu1 Cs1A 3.992(8) 7_676 ?
Cu1 Cs1B 3.857(7) 7_776 ?
Cu1 Cs1B 3.857(7) 7_666 ?
Cu1 Cs1B 3.857(7) 7_676 ?
Cu1 Cu2 2.9589(3) . ?
Cu1 Cu2 2.9589(3) 3_565 ?
Cu1 Cu2 2.9589(3) 2_665 ?
Cu1 O1 1.848(3) 1_554 ?
Cu1 O2 2.102(2) 7_566 ?
Cu1 O2 2.102(2) 9_666 ?
Cu1 O2 2.102(2) 8_556 ?
Cu1 O3 1.889(2) . ?
Cu2 Cu1 2.9589(3) 7_566 ?
Cu2 O2 1.9989(16) . ?
Cu2 O2 1.9989(16) 7_566 ?
Cu2 O3 1.8752(5) . ?
Cu2 O3 1.8752(5) 7_566 ?
Cl1 Cs1A 3.960(19) 7_776 ?
Cl1 Cs1B 3.59(2) 7_776 ?
O1 Cs1A 3.6533(13) 1_455 ?
O1 Cs1A 3.6513(12) 7_677 ?
O1 Cs1A 3.6533(14) 1_445 ?
O1 Cs1A 3.6513(13) 7_667 ?
O1 Cs1A 3.6513(13) 7_777 ?
O1 Cs1B 3.692(4) 7_677 ?
O1 Cs1B 3.692(4) 7_667 ?
O1 Cs1B 3.697(4) 1_455 ?
O1 Cs1B 3.692(4) 7_777 ?
O1 Cu1 1.848(3) 1_556 ?
O2 Cs1A 3.733(10) 1_455 ?
O2 Cs1A 3.733(10) 1_445 ?
O2 Cs1B 3.552(10) 1_455 ?
O2 Cs1B 3.552(10) 1_445 ?
O2 Cu1 2.102(2) 7_566 ?
O3 Cu2 1.8752(5) 3_565 ?
O3 Cu2 1.8752(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.1(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.6(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.6(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.1(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.6(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.1(3) 7_777 . ?
Cs1A Cs1A O2 122.0(2) 7_777 2_665 ?
Cs1A Cs1A O2 122.0(2) 7_777 2_775 ?
Cs1A Cs1A O2 122.0(2) 7_777 1_655 ?
Cs1A Cs1A O2 122.0(2) 7_777 3_565 ?
Cs1B Cs1A O1 86.1(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.6(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.1(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.6(3) 7_777 7_667 ?
Cs1B Cs1A O1 86.1(3) 7_777 . ?
Cs1B Cs1A O1 86.6(3) 7_777 7_777 ?
Cs1B Cs1A O2 122.0(2) 7_777 1_655 ?
Cs1B Cs1A O2 122.0(2) 7_777 2_665 ?
Cs1B Cs1A O2 122.0(2) 7_777 3_565 ?
Cs1B Cs1A O2 122.0(2) 7_777 2_775 ?
O1 Cs1A O1 119.64(6) 7_677 7_777 ?
O1 Cs1A O1 59.86(2) 7_777 1_655 ?
O1 Cs1A O1 59.86(2) 7_677 . ?
O1 Cs1A O1 119.64(6) 7_777 7_667 ?
O1 Cs1A O1 119.53(7) 1_655 . ?
O1 Cs1A O1 59.86(2) 7_677 1_665 ?
O1 Cs1A O1 172.6(6) 7_677 1_655 ?
O1 Cs1A O1 59.87(2) 7_777 1_665 ?
O1 Cs1A O1 59.86(2) 7_667 1_655 ?
O1 Cs1A O1 172.6(6) 7_667 1_665 ?
O1 Cs1A O1 59.86(2) 7_667 . ?
O1 Cs1A O1 119.53(7) 1_655 1_665 ?
O1 Cs1A O1 172.6(6) 7_777 . ?
O1 Cs1A O1 119.53(7) . 1_665 ?
O1 Cs1A O1 119.64(6) 7_677 7_667 ?
O1 Cs1A O2 137.2(3) 1_665 2_665 ?
O1 Cs1A O2 43.30(7) . 2_665 ?
O1 Cs1A O2 95.93(16) 1_655 2_775 ?
O1 Cs1A O2 87.98(14) 7_677 2_665 ?
O1 Cs1A O2 48.27(8) 7_777 2_775 ?
O1 Cs1A O2 48.27(8) 7_667 2_665 ?
O1 Cs1A O2 43.30(7) 1_665 2_775 ?
O1 Cs1A O2 142.8(4) 7_777 3_565 ?
O1 Cs1A O2 87.98(14) 7_677 2_775 ?
O1 Cs1A O2 43.30(7) 1_655 1_655 ?
O1 Cs1A O2 142.8(4) 7_667 2_775 ?
O1 Cs1A O2 95.93(16) . 1_655 ?
O1 Cs1A O2 137.2(3) . 2_775 ?
O1 Cs1A O2 137.2(3) 1_665 1_655 ?
O1 Cs1A O2 95.93(16) 1_665 3_565 ?
O1 Cs1A O2 137.2(3) 1_655 3_565 ?
O1 Cs1A O2 43.30(7) . 3_565 ?
O1 Cs1A O2 142.8(4) 7_777 2_665 ?
O1 Cs1A O2 142.8(4) 7_677 1_655 ?
O1 Cs1A O2 95.93(16) 1_655 2_665 ?
O1 Cs1A O2 87.98(14) 7_777 1_655 ?
O1 Cs1A O2 48.27(8) 7_677 3_565 ?
O1 Cs1A O2 48.27(8) 7_667 1_655 ?
O1 Cs1A O2 87.98(14) 7_667 3_565 ?
O2 Cs1A O2 94.6(3) 3_565 1_655 ?
O2 Cs1A O2 57.50(18) 1_655 2_665 ?
O2 Cs1A O2 42.77(13) 3_565 2_665 ?
O2 Cs1A O2 94.6(3) 3_565 2_775 ?
O2 Cs1A O2 94.6(3) 1_655 2_775 ?
O2 Cs1A O2 115.5(5) 2_775 2_665 ?
Cs1A Cs1B Cs1B 0.000(16) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(12) 7_777 . ?
Cs1A Cs1B O1 80.9(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.9(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.9(3) 7_777 7_667 ?
Cs1A Cs1B O2 116.9(3) 7_777 1_665 ?
Cs1A Cs1B O2 116.9(3) 7_777 2_775 ?
Cs1A Cs1B O2 116.9(3) 7_777 3_565 ?
Cs1A Cs1B O2 116.9(3) 7_777 1_655 ?
Cs1A Cs1B O2 116.9(3) 7_777 2_665 ?
Cs1A Cs1B O2 116.9(3) 7_777 3_665 ?
Cs1B Cs1B Cl1 180.000(10) 7_777 . ?
Cs1B Cs1B O1 80.9(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.9(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.9(3) 7_777 7_677 ?
Cs1B Cs1B O2 116.9(3) 7_777 3_565 ?
Cs1B Cs1B O2 116.9(3) 7_777 3_665 ?
Cs1B Cs1B O2 116.9(3) 7_777 2_775 ?
Cs1B Cs1B O2 116.9(3) 7_777 2_665 ?
Cs1B Cs1B O2 116.9(3) 7_777 1_655 ?
Cs1B Cs1B O2 116.9(3) 7_777 1_665 ?
Cl1 Cs1B O1 99.1(3) . 7_677 ?
Cl1 Cs1B O1 99.1(3) . 7_777 ?
Cl1 Cs1B O1 99.1(3) . 7_667 ?
O1 Cs1B O1 117.53(18) 7_777 7_667 ?
O1 Cs1B O1 117.53(18) 7_677 7_667 ?
O1 Cs1B O1 117.53(18) 7_677 7_777 ?
O2 Cs1B Cl1 63.1(3) 2_775 . ?
O2 Cs1B Cl1 63.1(3) 1_655 . ?
O2 Cs1B Cl1 63.1(3) 3_665 . ?
O2 Cs1B Cl1 63.1(3) 1_665 . ?
O2 Cs1B Cl1 63.1(3) 3_565 . ?
O2 Cs1B Cl1 63.1(3) 2_665 . ?
O2 Cs1B O1 49.23(6) 3_565 7_677 ?
O2 Cs1B O1 90.13(11) 3_665 7_667 ?
O2 Cs1B O1 49.23(6) 1_655 7_667 ?
O2 Cs1B O1 150.1(4) 1_655 7_677 ?
O2 Cs1B O1 49.23(6) 3_665 7_777 ?
O2 Cs1B O1 90.13(11) 2_775 7_677 ?
O2 Cs1B O1 49.23(6) 2_665 7_667 ?
O2 Cs1B O1 90.13(10) 2_665 7_677 ?
O2 Cs1B O1 90.13(11) 1_665 7_777 ?
O2 Cs1B O1 49.23(6) 1_665 7_677 ?
O2 Cs1B O1 90.13(11) 3_565 7_667 ?
O2 Cs1B O1 150.1(4) 3_665 7_677 ?
O2 Cs1B O1 150.1(4) 2_775 7_667 ?
O2 Cs1B O1 150.1(4) 3_565 7_777 ?
O2 Cs1B O1 150.1(4) 1_665 7_667 ?
O2 Cs1B O1 90.13(11) 1_655 7_777 ?
O2 Cs1B O1 150.1(4) 2_665 7_777 ?
O2 Cs1B O1 49.23(6) 2_775 7_777 ?
O2 Cs1B O2 125.4(6) 3_565 3_665 ?
O2 Cs1B O2 45.06(15) 3_565 2_665 ?
O2 Cs1B O2 60.7(2) 3_565 1_665 ?
O2 Cs1B O2 101.1(4) 1_665 3_665 ?
O2 Cs1B O2 45.06(15) 2_775 1_665 ?
O2 Cs1B O2 60.7(2) 1_655 2_665 ?
O2 Cs1B O2 101.1(4) 3_565 2_775 ?
O2 Cs1B O2 125.4(6) 2_775 2_665 ?
O2 Cs1B O2 125.4(6) 1_655 1_665 ?
O2 Cs1B O2 101.1(4) 1_655 2_775 ?
O2 Cs1B O2 101.1(4) 3_565 1_655 ?
O2 Cs1B O2 45.06(15) 1_655 3_665 ?
O2 Cs1B O2 101.1(4) 2_665 1_665 ?
O2 Cs1B O2 60.7(2) 2_775 3_665 ?
O2 Cs1B O2 101.1(4) 2_665 3_665 ?
Cs1A As1 Cs1A 108.1(3) 1_455 . ?
Cs1A As1 Cs1A 104.76(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.76(3) . 7_677 ?
Cs1A As1 Cs1A 101.0(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.2(5) 1_455 7_677 ?
Cs1A As1 Cs1A 6.2(5) . 7_777 ?
Cs1A As1 Cs1A 104.76(3) 1_445 7_677 ?
Cs1A As1 Cs1A 108.1(3) . 1_445 ?
Cs1A As1 Cs1A 104.76(3) 1_445 7_777 ?
Cs1A As1 Cs1A 108.1(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.2(2) 1_445 1_445 ?
Cs1B As1 Cs1A 110.7(3) . 1_455 ?
Cs1B As1 Cs1A 110.7(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.7(3) 1_445 1_455 ?
Cs1B As1 Cs1A 11.4(5) . 7_777 ?
Cs1B As1 Cs1A 110.7(3) 1_455 . ?
Cs1B As1 Cs1A 5.2(2) 1_455 1_455 ?
Cs1B As1 Cs1A 5.2(2) . . ?
Cs1B As1 Cs1A 107.85(12) 1_455 7_777 ?
Cs1B As1 Cs1A 107.85(12) . 7_677 ?
Cs1B As1 Cs1A 107.85(12) 1_445 7_777 ?
Cs1B As1 Cs1A 107.85(12) 1_445 7_677 ?
Cs1B As1 Cs1A 110.7(3) . 1_445 ?
Cs1B As1 Cs1A 110.7(3) 1_445 . ?
Cs1B As1 Cs1A 11.4(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.0(3) 1_455 1_445 ?
Cs1B As1 Cs1B 113.0(3) 1_455 . ?
Cs1B As1 Cs1B 113.0(3) . 1_445 ?
O1 As1 Cs1A 63.0(2) . 7_777 ?
O1 As1 Cs1A 69.2(3) . . ?
O1 As1 Cs1A 69.2(3) . 1_455 ?
O1 As1 Cs1A 63.0(2) . 7_677 ?
O1 As1 Cs1A 69.2(3) . 1_445 ?
O1 As1 Cs1B 74.4(3) . 1_445 ?
O1 As1 Cs1B 74.4(3) . . ?
O1 As1 Cs1B 74.4(3) . 1_455 ?
O1 As1 O2 110.54(6) . 3_565 ?
O1 As1 O2 110.54(6) . 2_665 ?
O1 As1 O2 110.54(6) . . ?
O2 As1 Cs1A 71.78(14) . 1_455 ?
O2 As1 Cs1A 75.06(13) 3_565 7_677 ?
O2 As1 Cs1A 71.78(14) 3_565 1_455 ?
O2 As1 Cs1A 179.7(3) 2_665 1_455 ?
O2 As1 Cs1A 173.5(2) 2_665 7_677 ?
O2 As1 Cs1A 71.78(14) 3_565 . ?
O2 As1 Cs1A 71.78(14) 2_665 . ?
O2 As1 Cs1A 179.7(3) . . ?
O2 As1 Cs1A 75.06(13) . 7_677 ?
O2 As1 Cs1A 179.7(3) 3_565 1_445 ?
O2 As1 Cs1A 71.78(14) 2_665 1_445 ?
O2 As1 Cs1A 173.5(2) . 7_777 ?
O2 As1 Cs1A 75.06(14) 2_665 7_777 ?
O2 As1 Cs1A 71.78(14) . 1_445 ?
O2 As1 Cs1A 75.06(14) 3_565 7_777 ?
O2 As1 Cs1B 69.13(16) 2_665 1_445 ?
O2 As1 Cs1B 69.13(17) 3_565 . ?
O2 As1 Cs1B 175.1(3) 3_565 1_445 ?
O2 As1 Cs1B 69.13(16) 3_565 1_455 ?
O2 As1 Cs1B 69.13(16) 2_665 . ?
O2 As1 Cs1B 69.13(16) . 1_455 ?
O2 As1 Cs1B 69.13(17) . 1_445 ?
O2 As1 Cs1B 175.1(3) 2_665 1_455 ?
O2 As1 Cs1B 175.1(3) . . ?
O2 As1 O2 108.38(6) 3_565 . ?
O2 As1 O2 108.38(6) . 2_665 ?
O2 As1 O2 108.38(6) 3_565 2_665 ?
Cs1B Cu1 Cs1A 107.3(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 4.98(19) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.3(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.8(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.8(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.8(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.3(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.1(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.3(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.1(3) . 7_676 ?
Cu2 Cu1 Cs1B 88.1(3) . 7_666 ?
Cu2 Cu1 Cs1B 147.1(3) . 7_776 ?
Cu2 Cu1 Cs1B 88.1(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.1(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.1(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.1(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.1(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.1(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.468(8) 3_565 . ?
Cu2 Cu1 Cu2 64.468(8) . 2_665 ?
Cu2 Cu1 Cu2 64.468(8) 3_565 2_665 ?
O1 Cu1 Cs1A 65.9(2) 1_554 7_676 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_666 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_776 ?
O1 Cu1 Cs1B 70.9(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.983(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.984(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.983(5) 1_554 . ?
O1 Cu1 O2 99.53(4) 1_554 8_556 ?
O1 Cu1 O2 99.53(4) 1_554 7_566 ?
O1 Cu1 O2 99.53(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.5(3) 8_556 7_676 ?
O2 Cu1 Cs1A 67.50(10) 7_566 7_676 ?
O2 Cu1 Cs1A 67.50(10) 9_666 7_676 ?
O2 Cu1 Cs1B 170.4(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.4(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.68(11) 7_566 7_676 ?
O2 Cu1 Cs1B 65.68(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.68(11) 8_556 7_776 ?
O2 Cu1 Cs1B 170.4(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.68(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.68(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.68(11) 9_666 7_676 ?
O2 Cu1 Cu2 99.98(4) 7_566 2_665 ?
O2 Cu1 Cu2 99.98(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.45(4) 7_566 . ?
O2 Cu1 Cu2 42.45(4) 8_556 2_665 ?
O2 Cu1 Cu2 99.98(4) 9_666 . ?
O2 Cu1 Cu2 42.45(4) 9_666 3_565 ?
O2 Cu1 Cu2 99.98(4) 8_556 . ?
O2 Cu1 Cu2 99.98(4) 7_566 3_565 ?
O2 Cu1 Cu2 99.98(4) 9_666 2_665 ?
O2 Cu1 O2 117.32(2) 7_566 8_556 ?
O2 Cu1 O2 117.32(2) 9_666 7_566 ?
O2 Cu1 O2 117.32(2) 9_666 8_556 ?
O3 Cu1 Cs1A 114.1(2) . 7_676 ?
O3 Cu1 Cs1B 109.1(3) . 7_676 ?
O3 Cu1 Cs1B 109.1(3) . 7_776 ?
O3 Cu1 Cs1B 109.1(3) . 7_666 ?
O3 Cu1 Cu2 38.017(5) . . ?
O3 Cu1 Cu2 38.017(5) . 2_665 ?
O3 Cu1 Cu2 38.017(5) . 3_565 ?
O3 Cu1 O2 80.47(4) . 7_566 ?
O3 Cu1 O2 80.47(4) . 9_666 ?
O3 Cu1 O2 80.47(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 45.22(6) 7_566 . ?
O2 Cu2 Cu1 134.78(6) . . ?
O2 Cu2 Cu1 134.78(6) 7_566 7_566 ?
O2 Cu2 Cu1 45.22(6) . 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 38.35(6) . . ?
O3 Cu2 Cu1 38.35(6) 7_566 7_566 ?
O3 Cu2 Cu1 141.65(6) 7_566 . ?
O3 Cu2 Cu1 141.65(6) . 7_566 ?
O3 Cu2 O2 83.57(8) 7_566 . ?
O3 Cu2 O2 96.43(8) 7_566 7_566 ?
O3 Cu2 O2 83.58(8) . 7_566 ?
O3 Cu2 O2 96.42(8) . . ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 7.4(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.64(7) 7_677 7_777 ?
Cs1A O1 Cs1A 119.64(7) 7_677 7_667 ?
Cs1A O1 Cs1A 120.14(3) 7_677 . ?
Cs1A O1 Cs1A 120.14(2) 7_667 . ?
Cs1A O1 Cs1A 119.64(6) 7_777 7_667 ?
Cs1A O1 Cs1A 7.4(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.53(8) 1_455 1_445 ?
Cs1A O1 Cs1A 120.14(3) 7_777 1_455 ?
Cs1A O1 Cs1A 7.4(6) 7_777 . ?
Cs1A O1 Cs1A 120.14(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.53(8) 1_455 . ?
Cs1A O1 Cs1A 120.14(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.14(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.53(7) 1_445 . ?
Cs1A O1 Cs1B 120.22(4) . 7_667 ?
Cs1A O1 Cs1B 120.22(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.90(11) 7_777 7_667 ?
Cs1A O1 Cs1B 120.14(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.7(2) 7_667 7_667 ?
Cs1A O1 Cs1B 5.7(2) 1_455 1_455 ?
Cs1A O1 Cs1B 120.22(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.71(12) . 1_455 ?
Cs1A O1 Cs1B 13.1(6) . 7_777 ?
Cs1A O1 Cs1B 118.90(12) 7_677 7_777 ?
Cs1A O1 Cs1B 118.90(12) 7_677 7_667 ?
Cs1A O1 Cs1B 5.7(2) 7_777 7_777 ?
Cs1A O1 Cs1B 120.22(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.90(11) 7_667 7_777 ?
Cs1A O1 Cs1B 13.1(6) 1_445 7_667 ?
Cs1A O1 Cs1B 5.7(2) 7_677 7_677 ?
Cs1A O1 Cs1B 13.1(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.90(11) 7_777 7_677 ?
Cs1A O1 Cs1B 120.14(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.90(12) 7_667 7_677 ?
Cs1A O1 Cs1B 118.71(12) 1_445 1_455 ?
Cs1A O1 Cs1B 13.1(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.22(4) 1_445 7_677 ?
Cs1A O1 Cs1B 120.22(4) . 7_677 ?
Cs1B O1 Cs1B 117.53(19) 7_677 7_667 ?
Cs1B O1 Cs1B 120.88(7) 7_667 1_455 ?
Cs1B O1 Cs1B 18.8(7) 7_677 1_455 ?
Cs1B O1 Cs1B 117.53(18) 7_777 7_667 ?
Cs1B O1 Cs1B 120.88(7) 7_777 1_455 ?
Cs1B O1 Cs1B 117.53(19) 7_677 7_777 ?
As1 O1 Cs1A 86.1(3) . 1_445 ?
As1 O1 Cs1A 86.1(3) . 1_455 ?
As1 O1 Cs1A 86.1(3) . . ?
As1 O1 Cs1A 93.4(3) . 7_777 ?
As1 O1 Cs1A 93.4(3) . 7_677 ?
As1 O1 Cs1A 93.4(3) . 7_667 ?
As1 O1 Cs1B 80.4(3) . 1_455 ?
As1 O1 Cs1B 99.1(3) . 7_777 ?
As1 O1 Cs1B 99.1(3) . 7_677 ?
As1 O1 Cs1B 99.1(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 93.9(3) 1_556 . ?
Cu1 O1 Cs1A 93.9(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.6(3) 1_556 7_677 ?
Cu1 O1 Cs1A 93.9(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.6(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.6(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.6(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.9(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.5(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.0(2) 1_455 1_455 ?
Cs1B O2 Cs1A 120.4(5) 1_445 1_455 ?
Cs1B O2 Cs1A 120.4(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.0(2) 1_445 1_445 ?
Cs1B O2 Cs1B 125.4(6) 1_455 1_445 ?
As1 O2 Cs1A 82.94(9) . 1_445 ?
As1 O2 Cs1A 82.94(9) . 1_455 ?
As1 O2 Cs1B 84.67(12) . 1_445 ?
As1 O2 Cs1B 84.67(12) . 1_455 ?
As1 O2 Cu1 149.93(9) . 7_566 ?
As1 O2 Cu2 117.75(10) . . ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_455 ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_445 ?
Cu1 O2 Cs1B 81.68(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.68(5) 7_566 1_455 ?
Cu2 O2 Cs1A 121.1(2) . 1_455 ?
Cu2 O2 Cs1A 121.1(2) . 1_445 ?
Cu2 O2 Cs1B 116.2(3) . 1_455 ?
Cu2 O2 Cs1B 116.2(3) . 1_445 ?
Cu2 O2 Cu1 92.32(8) . 7_566 ?
Cu2 O3 Cu1 103.63(6) 2_665 . ?
Cu2 O3 Cu1 103.63(6) 3_565 . ?
Cu2 O3 Cu1 103.63(6) . . ?
Cu2 O3 Cu2 114.63(5) 3_565 . ?
Cu2 O3 Cu2 114.63(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.63(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A -111.43(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.4(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -116.9(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 116.9(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.6(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.18(19) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.75(18) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.2(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.6(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.75(18) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.4(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -53.0(2) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.4(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.6(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.6(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.0(2) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -121.6(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.75(18) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.75(18) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.6(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -126.4(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 126.4(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -63.2(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.2(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.8(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.8(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(1) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.80(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.20(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.79(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.20(9) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.4(2) . . . 1_455 ?
O1 As1 O2 Cs1A -58.4(2) . . . 1_445 ?
O1 As1 O2 Cs1B 63.2(3) . . . 1_455 ?
O1 As1 O2 Cs1B -63.2(3) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A 60.001(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A -59.999(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A 60.001(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A -59.999(1) 3_565 . . . ?
O2 As1 O1 Cs1A -59.999(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 180.001(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.001(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 180.001(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 60.001(1) 2_665 . . . ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A -59.999(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A 180.001(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1A 60.001(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B 60.001(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -59.999(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.001(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 180.001(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B -59.999(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1B 60.001(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.001(4) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B 60.001(3) 3_565 . . 7_677 ?
O2 As1 O2 Cs1A 179.7(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 62.9(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.7(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -62.9(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.5(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.5(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 58.1(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -58.1(3) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.29(7) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.29(7) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.71(7) 2_665 . . . ?
O2 As1 O2 Cu2 58.71(7) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 119.999(0) 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.001(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.80(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.20(9) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.21(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.80(9) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.911
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# 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_aver-ascscl-t-rep_04_370_00
_database_code_depnum_ccdc_archive 'CCDC 2480039'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3157(2)
_cell_length_b                   6.3157(2)
_cell_length_c                   8.3895(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.81(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8906
_cell_measurement_temperature    370(1)
_cell_measurement_theta_max      41.5490
_cell_measurement_theta_min      2.4080
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.054
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0307
-2 7 6 0.0448
-8 6 5 0.0397
-7 -1 0 0.0392
-4 -5 -3 0.0470
-2 -6 -5 0.0476
5 -7 -6 0.0488
4 -6 8 0.0392
7 -8 0 0.0349
5 -5 -9 0.0554
1 1 -12 0.0502
-1 -1 12 0.0493
-4 7 -8 0.0439
-6 8 -3 0.0457
-1 -7 3 0.0373
2 -8 0 0.0407
-4 -3 6 0.0475
5 2 -7 0.0450
0 7 -3 0.0481
-3 9 1 0.0472
5 0 9 0.0403
-7 3 -7 0.0397
-3 -1 -10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9992 0.0010 0.0015 0.0062 -0.1200 0.0486
-1.7159 7.3759 5.8921 0.0082 -0.6004 -0.7996
-7.6895 5.8370 5.1163 -0.0000 0.2786 -0.9604
-7.0507 -1.1773 -0.4158 -0.0088 0.9679 -0.2513
-3.9841 -4.5639 -3.2844 -0.0102 0.9723 0.2337
-1.9655 -5.9409 -4.5060 -0.0100 0.8822 0.4709
4.8201 -7.4795 -6.1955 -0.0051 0.2422 0.9702
4.1454 -6.2472 8.2832 0.9678 0.0088 0.2514
6.8677 -8.3376 -0.2738 0.4823 0.0023 0.8760
4.8901 -4.6281 -9.2971 -0.3857 -0.0063 0.9226
0.8024 0.6973 -11.6586 -0.8750 -0.0099 0.4841
-0.5716 -0.9768 11.6437 0.8907 0.0100 -0.4544
-4.4858 6.5857 -7.7494 -0.9501 -0.0085 -0.3119
-6.4008 8.2214 -2.8797 -0.7006 -0.0049 -0.7135
-0.8505 -6.9509 3.2636 0.6134 0.7446 0.2633
1.8591 -8.4678 0.3348 0.5024 0.6081 0.6147
-4.2637 -3.2124 6.3760 0.6109 0.7438 -0.2712
5.2545 1.5405 -7.0943 -0.5644 -0.6882 0.4559
0.4070 7.2796 -2.8095 -0.6015 -0.7299 -0.3249
-3.2559 8.7520 1.3321 -0.4063 -0.4907 -0.7708
4.7719 -0.1791 9.3956 0.7176 -0.6800 -0.1504
-7.3432 3.1398 -6.6414 -0.6979 0.6598 -0.2787
-3.4116 -1.0921 -10.0473 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15852
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.863
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      370(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0061920000
_diffrn_orient_matrix_UB_12      -0.0551118000
_diffrn_orient_matrix_UB_13      0.0721794000
_diffrn_orient_matrix_UB_21      -0.1200070000
_diffrn_orient_matrix_UB_22      -0.0986894000
_diffrn_orient_matrix_UB_23      -0.0133107000
_diffrn_orient_matrix_UB_31      0.0487340000
_diffrn_orient_matrix_UB_32      -0.0635492000
_diffrn_orient_matrix_UB_33      -0.0419667000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                714
_reflns_number_total             803
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.493
_refine_diff_density_min         -2.266
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0288(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+0.4674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.971(2) 0.054(4) Uani 0.34(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.927(3) 0.039(2) Uani 0.16(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80666(3) 0.01310(7) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22202(5) 0.02021(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03420(14) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0515(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0016(3) 0.0426(10) Uani 1 6 d S T P . .
O2 O 0.0460(4) 0.52298(18) 0.73651(18) 0.0386(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4475(2) 0.0131(3) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.48(4) 7_777 ?
Cs1A Cs1B 0.85(4) 7_777 ?
Cs1A O1 3.6535(11) 7_667 ?
Cs1A O1 3.6553(13) 1_665 ?
Cs1A O1 3.6553(13) 1_655 ?
Cs1A O1 3.6534(11) 7_677 ?
Cs1A O1 3.6535(11) 7_777 ?
Cs1A O1 3.6553(13) . ?
Cs1A O2 3.730(9) 2_665 ?
Cs1A O2 3.730(9) 2_775 ?
Cs1A O2 3.730(9) 3_565 ?
Cs1A O2 3.730(9) 1_655 ?
Cs1B Cs1A 0.85(4) 7_777 ?
Cs1B Cs1B 1.23(4) 7_777 ?
Cs1B Cl1 3.58(2) . ?
Cs1B O1 3.695(4) 7_677 ?
Cs1B O1 3.695(4) 7_777 ?
Cs1B O1 3.695(4) 7_667 ?
Cs1B O2 3.548(10) 3_665 ?
Cs1B O2 3.548(10) 2_665 ?
Cs1B O2 3.548(10) 2_775 ?
Cs1B O2 3.548(10) 1_665 ?
Cs1B O2 3.548(10) 3_565 ?
Cs1B O2 3.548(10) 1_655 ?
As1 Cs1A 3.899(6) 1_445 ?
As1 Cs1A 3.899(6) 1_455 ?
As1 Cs1A 4.095(8) 7_677 ?
As1 Cs1A 4.095(8) 7_777 ?
As1 Cs1B 3.783(6) 1_445 ?
As1 Cs1B 3.783(6) 1_455 ?
As1 O1 1.636(3) . ?
As1 O2 1.6784(19) 3_565 ?
As1 O2 1.6784(19) . ?
As1 O2 1.6784(19) 2_665 ?
Cu1 Cs1A 3.991(7) 7_676 ?
Cu1 Cs1B 3.854(7) 7_776 ?
Cu1 Cs1B 3.854(7) 7_666 ?
Cu1 Cs1B 3.854(7) 7_676 ?
Cu1 Cu2 2.9602(3) . ?
Cu1 Cu2 2.9602(3) 3_565 ?
Cu1 Cu2 2.9602(3) 2_665 ?
Cu1 O1 1.849(3) 1_554 ?
Cu1 O2 2.1035(19) 7_566 ?
Cu1 O2 2.1035(19) 9_666 ?
Cu1 O2 2.1035(19) 8_556 ?
Cu1 O3 1.892(2) . ?
Cu2 Cu1 2.9602(3) 7_566 ?
Cu2 O2 2.0001(15) . ?
Cu2 O2 2.0001(15) 7_566 ?
Cu2 O3 1.8756(5) . ?
Cu2 O3 1.8756(5) 7_566 ?
Cl1 Cs1A 3.953(18) 7_776 ?
Cl1 Cs1B 3.58(2) 7_776 ?
O1 Cs1A 3.6553(13) 1_455 ?
O1 Cs1A 3.6535(11) 7_677 ?
O1 Cs1A 3.6553(14) 1_445 ?
O1 Cs1A 3.6535(12) 7_667 ?
O1 Cs1A 3.6535(13) 7_777 ?
O1 Cs1B 3.695(4) 7_677 ?
O1 Cs1B 3.695(4) 7_667 ?
O1 Cs1B 3.700(4) 1_455 ?
O1 Cs1B 3.695(4) 7_777 ?
O1 Cu1 1.849(3) 1_556 ?
O2 Cs1A 3.730(9) 1_445 ?
O2 Cs1A 3.730(9) 1_455 ?
O2 Cs1B 3.548(10) 1_445 ?
O2 Cs1B 3.548(10) 1_455 ?
O2 Cu1 2.1035(19) 7_566 ?
O3 Cu2 1.8756(5) 3_565 ?
O3 Cu2 1.8756(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.0(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.4(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.4(3) 7_777 7_677 ?
Cs1A Cs1A O1 86.0(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.4(3) 7_777 7_777 ?
Cs1A Cs1A O1 86.0(3) 7_777 . ?
Cs1A Cs1A O2 121.9(3) 7_777 2_775 ?
Cs1A Cs1A O2 121.9(2) 7_777 1_655 ?
Cs1A Cs1A O2 121.9(2) 7_777 3_565 ?
Cs1A Cs1A O2 121.9(2) 7_777 2_665 ?
Cs1B Cs1A O1 86.0(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.4(3) 7_777 7_677 ?
Cs1B Cs1A O1 86.0(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.4(3) 7_777 7_667 ?
Cs1B Cs1A O1 86.0(3) 7_777 . ?
Cs1B Cs1A O1 86.4(3) 7_777 7_777 ?
Cs1B Cs1A O2 121.9(2) 7_777 3_565 ?
Cs1B Cs1A O2 121.9(2) 7_777 2_775 ?
Cs1B Cs1A O2 121.9(2) 7_777 2_665 ?
Cs1B Cs1A O2 121.9(2) 7_777 1_655 ?
O1 Cs1A O1 119.62(6) 7_677 7_777 ?
O1 Cs1A O1 59.86(2) 7_777 1_655 ?
O1 Cs1A O1 59.86(2) 7_677 . ?
O1 Cs1A O1 119.62(6) 7_777 7_667 ?
O1 Cs1A O1 119.52(7) 1_655 . ?
O1 Cs1A O1 59.86(2) 7_677 1_665 ?
O1 Cs1A O1 172.4(6) 7_677 1_655 ?
O1 Cs1A O1 59.86(2) 7_777 1_665 ?
O1 Cs1A O1 59.86(2) 7_667 1_655 ?
O1 Cs1A O1 172.4(6) 7_667 1_665 ?
O1 Cs1A O1 59.86(2) 7_667 . ?
O1 Cs1A O1 119.52(7) 1_655 1_665 ?
O1 Cs1A O1 172.4(6) 7_777 . ?
O1 Cs1A O1 119.52(7) . 1_665 ?
O1 Cs1A O1 119.62(6) 7_677 7_667 ?
O1 Cs1A O2 43.27(7) 1_665 2_775 ?
O1 Cs1A O2 137.3(3) . 2_775 ?
O1 Cs1A O2 43.27(7) 1_655 1_655 ?
O1 Cs1A O2 88.03(13) 7_677 2_775 ?
O1 Cs1A O2 88.03(13) 7_777 1_655 ?
O1 Cs1A O2 143.0(4) 7_667 2_775 ?
O1 Cs1A O2 137.3(3) 1_665 1_655 ?
O1 Cs1A O2 143.0(4) 7_777 2_665 ?
O1 Cs1A O2 143.0(4) 7_677 1_655 ?
O1 Cs1A O2 137.3(3) 1_655 3_565 ?
O1 Cs1A O2 48.30(7) 7_667 1_655 ?
O1 Cs1A O2 43.27(7) . 3_565 ?
O1 Cs1A O2 95.97(15) . 1_655 ?
O1 Cs1A O2 95.97(15) 1_665 3_565 ?
O1 Cs1A O2 137.3(3) 1_665 2_665 ?
O1 Cs1A O2 95.97(15) 1_655 2_665 ?
O1 Cs1A O2 43.27(7) . 2_665 ?
O1 Cs1A O2 48.30(7) 7_777 2_775 ?
O1 Cs1A O2 48.30(7) 7_677 3_565 ?
O1 Cs1A O2 95.97(15) 1_655 2_775 ?
O1 Cs1A O2 143.0(4) 7_777 3_565 ?
O1 Cs1A O2 88.03(13) 7_677 2_665 ?
O1 Cs1A O2 88.03(13) 7_667 3_565 ?
O1 Cs1A O2 48.30(7) 7_667 2_665 ?
O2 Cs1A O2 42.81(13) 2_665 3_565 ?
O2 Cs1A O2 94.7(3) 3_565 2_775 ?
O2 Cs1A O2 115.7(5) 2_665 2_775 ?
O2 Cs1A O2 57.59(17) 2_665 1_655 ?
O2 Cs1A O2 94.7(3) 3_565 1_655 ?
O2 Cs1A O2 94.7(3) 1_655 2_775 ?
Cs1A Cs1B Cs1B 0.000(9) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(11) 7_777 . ?
Cs1A Cs1B O1 80.7(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.7(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.7(3) 7_777 7_667 ?
Cs1A Cs1B O2 116.8(3) 7_777 3_665 ?
Cs1A Cs1B O2 116.8(3) 7_777 1_655 ?
Cs1A Cs1B O2 116.8(3) 7_777 2_665 ?
Cs1A Cs1B O2 116.8(3) 7_777 3_565 ?
Cs1A Cs1B O2 116.8(3) 7_777 2_775 ?
Cs1A Cs1B O2 116.8(3) 7_777 1_665 ?
Cs1B Cs1B Cl1 180.0 7_777 . ?
Cs1B Cs1B O1 80.7(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.7(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.7(3) 7_777 7_677 ?
Cs1B Cs1B O2 116.8(3) 7_777 2_665 ?
Cs1B Cs1B O2 116.8(3) 7_777 1_665 ?
Cs1B Cs1B O2 116.8(3) 7_777 1_655 ?
Cs1B Cs1B O2 116.8(3) 7_777 2_775 ?
Cs1B Cs1B O2 116.8(3) 7_777 3_565 ?
Cs1B Cs1B O2 116.8(3) 7_777 3_665 ?
Cl1 Cs1B O1 99.3(3) . 7_677 ?
Cl1 Cs1B O1 99.3(3) . 7_777 ?
Cl1 Cs1B O1 99.3(3) . 7_667 ?
O1 Cs1B O1 117.42(18) 7_777 7_667 ?
O1 Cs1B O1 117.42(18) 7_677 7_667 ?
O1 Cs1B O1 117.42(18) 7_677 7_777 ?
O2 Cs1B Cl1 63.2(3) 1_655 . ?
O2 Cs1B Cl1 63.2(3) 3_565 . ?
O2 Cs1B Cl1 63.2(3) 1_665 . ?
O2 Cs1B Cl1 63.2(3) 3_665 . ?
O2 Cs1B Cl1 63.2(3) 2_665 . ?
O2 Cs1B Cl1 63.2(3) 2_775 . ?
O2 Cs1B O1 90.18(10) 2_665 7_677 ?
O2 Cs1B O1 150.3(4) 1_665 7_667 ?
O2 Cs1B O1 90.18(10) 3_565 7_667 ?
O2 Cs1B O1 49.26(5) 3_565 7_677 ?
O2 Cs1B O1 90.18(10) 1_665 7_777 ?
O2 Cs1B O1 150.3(4) 1_655 7_677 ?
O2 Cs1B O1 150.3(4) 2_775 7_667 ?
O2 Cs1B O1 90.18(10) 2_775 7_677 ?
O2 Cs1B O1 49.26(5) 3_665 7_777 ?
O2 Cs1B O1 150.3(4) 3_665 7_677 ?
O2 Cs1B O1 49.26(5) 2_665 7_667 ?
O2 Cs1B O1 49.26(5) 1_665 7_677 ?
O2 Cs1B O1 49.26(5) 1_655 7_667 ?
O2 Cs1B O1 150.3(4) 2_665 7_777 ?
O2 Cs1B O1 90.18(10) 3_665 7_667 ?
O2 Cs1B O1 150.3(4) 3_565 7_777 ?
O2 Cs1B O1 49.26(5) 2_775 7_777 ?
O2 Cs1B O1 90.18(10) 1_655 7_777 ?
O2 Cs1B O2 101.3(4) 2_665 1_665 ?
O2 Cs1B O2 125.8(6) 2_665 2_775 ?
O2 Cs1B O2 101.3(4) 2_665 3_665 ?
O2 Cs1B O2 101.3(4) 3_665 1_665 ?
O2 Cs1B O2 45.12(15) 1_655 3_665 ?
O2 Cs1B O2 101.3(4) 3_565 2_775 ?
O2 Cs1B O2 60.8(2) 2_665 1_655 ?
O2 Cs1B O2 101.3(4) 1_655 2_775 ?
O2 Cs1B O2 125.8(6) 3_565 3_665 ?
O2 Cs1B O2 101.3(4) 3_565 1_655 ?
O2 Cs1B O2 45.12(15) 2_665 3_565 ?
O2 Cs1B O2 60.8(2) 3_565 1_665 ?
O2 Cs1B O2 60.8(2) 2_775 3_665 ?
O2 Cs1B O2 125.8(6) 1_655 1_665 ?
O2 Cs1B O2 45.12(15) 2_775 1_665 ?
Cs1A As1 Cs1A 108.2(3) 1_455 . ?
Cs1A As1 Cs1A 104.79(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.79(3) . 7_677 ?
Cs1A As1 Cs1A 100.9(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.3(5) 1_455 7_677 ?
Cs1A As1 Cs1A 6.3(5) . 7_777 ?
Cs1A As1 Cs1A 104.79(2) 1_445 7_677 ?
Cs1A As1 Cs1A 108.2(3) . 1_445 ?
Cs1A As1 Cs1A 104.79(3) 1_445 7_777 ?
Cs1A As1 Cs1A 108.2(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.3(2) 1_445 1_445 ?
Cs1B As1 Cs1A 110.9(3) . 1_455 ?
Cs1B As1 Cs1A 110.9(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.9(3) 1_445 1_455 ?
Cs1B As1 Cs1A 11.6(5) . 7_777 ?
Cs1B As1 Cs1A 110.9(3) 1_455 . ?
Cs1B As1 Cs1A 5.3(2) 1_455 1_455 ?
Cs1B As1 Cs1A 5.3(2) . . ?
Cs1B As1 Cs1A 107.92(13) 1_455 7_777 ?
Cs1B As1 Cs1A 107.92(13) . 7_677 ?
Cs1B As1 Cs1A 107.92(13) 1_445 7_777 ?
Cs1B As1 Cs1A 107.92(13) 1_445 7_677 ?
Cs1B As1 Cs1A 110.9(3) . 1_445 ?
Cs1B As1 Cs1A 110.9(3) 1_445 . ?
Cs1B As1 Cs1A 11.6(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.2(3) 1_455 1_445 ?
Cs1B As1 Cs1B 113.2(3) 1_455 . ?
Cs1B As1 Cs1B 113.2(3) . 1_445 ?
O1 As1 Cs1A 62.9(2) . 7_777 ?
O1 As1 Cs1A 69.3(2) . . ?
O1 As1 Cs1A 69.3(2) . 1_455 ?
O1 As1 Cs1A 62.9(2) . 7_677 ?
O1 As1 Cs1A 69.3(2) . 1_445 ?
O1 As1 Cs1B 74.5(3) . 1_445 ?
O1 As1 Cs1B 74.5(3) . . ?
O1 As1 Cs1B 74.5(3) . 1_455 ?
O1 As1 O2 110.53(6) . . ?
O1 As1 O2 110.53(5) . 2_665 ?
O1 As1 O2 110.53(5) . 3_565 ?
O2 As1 Cs1A 71.71(13) 3_565 1_455 ?
O2 As1 Cs1A 75.08(13) . 7_677 ?
O2 As1 Cs1A 71.71(13) . 1_455 ?
O2 As1 Cs1A 179.8(3) 2_665 1_455 ?
O2 As1 Cs1A 173.5(2) 2_665 7_677 ?
O2 As1 Cs1A 179.8(3) . . ?
O2 As1 Cs1A 71.71(13) 2_665 . ?
O2 As1 Cs1A 71.71(13) 3_565 . ?
O2 As1 Cs1A 75.08(13) 3_565 7_677 ?
O2 As1 Cs1A 71.71(13) . 1_445 ?
O2 As1 Cs1A 71.71(13) 2_665 1_445 ?
O2 As1 Cs1A 75.08(13) 3_565 7_777 ?
O2 As1 Cs1A 75.08(13) 2_665 7_777 ?
O2 As1 Cs1A 179.8(3) 3_565 1_445 ?
O2 As1 Cs1A 173.5(2) . 7_777 ?
O2 As1 Cs1B 69.03(17) 2_665 1_445 ?
O2 As1 Cs1B 174.9(3) . . ?
O2 As1 Cs1B 69.03(17) . 1_445 ?
O2 As1 Cs1B 69.03(16) . 1_455 ?
O2 As1 Cs1B 69.03(17) 2_665 . ?
O2 As1 Cs1B 69.03(16) 3_565 1_455 ?
O2 As1 Cs1B 174.9(3) 3_565 1_445 ?
O2 As1 Cs1B 174.9(3) 2_665 1_455 ?
O2 As1 Cs1B 69.03(17) 3_565 . ?
O2 As1 O2 108.40(6) . 3_565 ?
O2 As1 O2 108.40(6) 3_565 2_665 ?
O2 As1 O2 108.40(6) . 2_665 ?
Cs1B Cu1 Cs1A 107.5(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 5.1(2) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.5(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 110.0(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 110.0(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 110.0(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.2(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.0(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.2(2) . 7_676 ?
Cu2 Cu1 Cs1B 87.9(3) . 7_676 ?
Cu2 Cu1 Cs1B 87.9(3) . 7_666 ?
Cu2 Cu1 Cs1B 146.9(3) . 7_776 ?
Cu2 Cu1 Cs1B 87.9(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 87.9(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 87.9(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 146.9(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 87.9(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 146.9(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.469(8) 3_565 . ?
Cu2 Cu1 Cu2 64.469(8) . 2_665 ?
Cu2 Cu1 Cu2 64.468(8) 3_565 2_665 ?
O1 Cu1 Cs1A 66.0(2) 1_554 7_676 ?
O1 Cu1 Cs1B 71.1(3) 1_554 7_666 ?
O1 Cu1 Cs1B 71.1(3) 1_554 7_776 ?
O1 Cu1 Cs1B 71.1(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.983(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.984(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.983(5) 1_554 . ?
O1 Cu1 O2 99.52(4) 1_554 8_556 ?
O1 Cu1 O2 99.52(4) 1_554 7_566 ?
O1 Cu1 O2 99.52(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.5(2) 8_556 7_676 ?
O2 Cu1 Cs1A 67.46(9) 7_566 7_676 ?
O2 Cu1 Cs1A 67.46(9) 9_666 7_676 ?
O2 Cu1 Cs1B 170.6(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.6(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.61(11) 7_566 7_676 ?
O2 Cu1 Cs1B 65.61(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.61(11) 8_556 7_776 ?
O2 Cu1 Cs1B 170.6(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.61(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.61(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.61(11) 9_666 7_676 ?
O2 Cu1 Cu2 99.99(4) 7_566 2_665 ?
O2 Cu1 Cu2 99.99(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.46(4) 7_566 . ?
O2 Cu1 Cu2 42.46(4) 8_556 2_665 ?
O2 Cu1 Cu2 99.99(4) 9_666 . ?
O2 Cu1 Cu2 42.46(4) 9_666 3_565 ?
O2 Cu1 Cu2 99.99(4) 8_556 . ?
O2 Cu1 Cu2 99.99(4) 7_566 3_565 ?
O2 Cu1 Cu2 99.99(4) 9_666 2_665 ?
O2 Cu1 O2 117.32(2) 7_566 8_556 ?
O2 Cu1 O2 117.32(2) 9_666 7_566 ?
O2 Cu1 O2 117.32(2) 9_666 8_556 ?
O3 Cu1 Cs1A 114.0(2) . 7_676 ?
O3 Cu1 Cs1B 108.9(3) . 7_676 ?
O3 Cu1 Cs1B 108.9(3) . 7_776 ?
O3 Cu1 Cs1B 108.9(3) . 7_666 ?
O3 Cu1 Cu2 38.017(5) . . ?
O3 Cu1 Cu2 38.017(5) . 2_665 ?
O3 Cu1 Cu2 38.017(5) . 3_565 ?
O3 Cu1 O2 80.48(4) . 7_566 ?
O3 Cu1 O2 80.48(4) . 9_666 ?
O3 Cu1 O2 80.48(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 45.24(6) 7_566 . ?
O2 Cu2 Cu1 134.76(6) . . ?
O2 Cu2 Cu1 134.76(6) 7_566 7_566 ?
O2 Cu2 Cu1 45.24(6) . 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 38.40(6) . . ?
O3 Cu2 Cu1 38.40(6) 7_566 7_566 ?
O3 Cu2 Cu1 141.60(6) 7_566 . ?
O3 Cu2 Cu1 141.60(6) . 7_566 ?
O3 Cu2 O2 83.64(8) 7_566 . ?
O3 Cu2 O2 96.36(8) 7_566 7_566 ?
O3 Cu2 O2 83.64(8) . 7_566 ?
O3 Cu2 O2 96.36(8) . . ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 7.6(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.62(7) 7_677 7_777 ?
Cs1A O1 Cs1A 119.62(7) 7_677 7_667 ?
Cs1A O1 Cs1A 120.14(3) 7_677 . ?
Cs1A O1 Cs1A 120.14(2) 7_667 . ?
Cs1A O1 Cs1A 119.62(6) 7_777 7_667 ?
Cs1A O1 Cs1A 7.6(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.52(7) 1_455 1_445 ?
Cs1A O1 Cs1A 120.14(3) 7_777 1_455 ?
Cs1A O1 Cs1A 7.6(6) 7_777 . ?
Cs1A O1 Cs1A 120.14(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.52(7) 1_455 . ?
Cs1A O1 Cs1A 120.14(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.14(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.52(7) 1_445 . ?
Cs1A O1 Cs1B 120.23(4) . 7_667 ?
Cs1A O1 Cs1B 120.23(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.84(11) 7_777 7_667 ?
Cs1A O1 Cs1B 120.16(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.8(2) 7_667 7_667 ?
Cs1A O1 Cs1B 5.8(2) 1_455 1_455 ?
Cs1A O1 Cs1B 120.23(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.67(12) . 1_455 ?
Cs1A O1 Cs1B 13.3(6) . 7_777 ?
Cs1A O1 Cs1B 118.84(12) 7_677 7_777 ?
Cs1A O1 Cs1B 118.84(12) 7_677 7_667 ?
Cs1A O1 Cs1B 5.8(2) 7_777 7_777 ?
Cs1A O1 Cs1B 120.23(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.84(11) 7_667 7_777 ?
Cs1A O1 Cs1B 13.3(6) 1_445 7_667 ?
Cs1A O1 Cs1B 5.8(2) 7_677 7_677 ?
Cs1A O1 Cs1B 13.3(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.84(11) 7_777 7_677 ?
Cs1A O1 Cs1B 120.16(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.84(12) 7_667 7_677 ?
Cs1A O1 Cs1B 118.67(12) 1_445 1_455 ?
Cs1A O1 Cs1B 13.3(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.23(4) 1_445 7_677 ?
Cs1A O1 Cs1B 120.23(4) . 7_677 ?
Cs1B O1 Cs1B 117.42(19) 7_677 7_667 ?
Cs1B O1 Cs1B 120.91(7) 7_667 1_455 ?
Cs1B O1 Cs1B 19.1(7) 7_677 1_455 ?
Cs1B O1 Cs1B 117.42(19) 7_777 7_667 ?
Cs1B O1 Cs1B 120.91(7) 7_777 1_455 ?
Cs1B O1 Cs1B 117.42(19) 7_677 7_777 ?
As1 O1 Cs1A 86.0(3) . 1_445 ?
As1 O1 Cs1A 86.0(3) . 1_455 ?
As1 O1 Cs1A 86.0(3) . . ?
As1 O1 Cs1A 93.6(3) . 7_777 ?
As1 O1 Cs1A 93.6(3) . 7_677 ?
As1 O1 Cs1A 93.6(3) . 7_667 ?
As1 O1 Cs1B 80.2(3) . 1_455 ?
As1 O1 Cs1B 99.3(3) . 7_777 ?
As1 O1 Cs1B 99.3(3) . 7_677 ?
As1 O1 Cs1B 99.3(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 94.0(3) 1_556 . ?
Cu1 O1 Cs1A 94.0(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.4(3) 1_556 7_677 ?
Cu1 O1 Cs1A 94.0(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.4(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.4(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.8(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.7(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.7(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.7(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.7(5) 1_445 1_455 ?
Cs1B O2 Cs1A 5.1(2) 1_445 1_445 ?
Cs1B O2 Cs1A 120.7(5) 1_455 1_445 ?
Cs1B O2 Cs1A 120.7(5) 1_445 1_455 ?
Cs1B O2 Cs1A 5.1(2) 1_455 1_455 ?
Cs1B O2 Cs1B 125.8(6) 1_445 1_455 ?
As1 O2 Cs1A 82.99(9) . 1_455 ?
As1 O2 Cs1A 82.99(9) . 1_445 ?
As1 O2 Cs1B 84.75(12) . 1_455 ?
As1 O2 Cs1B 84.75(12) . 1_445 ?
As1 O2 Cu1 149.95(9) . 7_566 ?
As1 O2 Cu2 117.75(9) . . ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_445 ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_455 ?
Cu1 O2 Cs1B 81.70(5) 7_566 1_455 ?
Cu1 O2 Cs1B 81.70(5) 7_566 1_445 ?
Cu2 O2 Cs1A 121.0(2) . 1_445 ?
Cu2 O2 Cs1A 121.0(2) . 1_455 ?
Cu2 O2 Cs1B 116.0(3) . 1_445 ?
Cu2 O2 Cs1B 116.0(3) . 1_455 ?
Cu2 O2 Cu1 92.30(7) . 7_566 ?
Cu2 O3 Cu1 103.58(6) 2_665 . ?
Cu2 O3 Cu1 103.58(6) 3_565 . ?
Cu2 O3 Cu1 103.58(6) . . ?
Cu2 O3 Cu2 114.66(5) 3_565 . ?
Cu2 O3 Cu2 114.66(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.66(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A 5.6(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -111.48(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 117.1(4) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1A -117.1(4) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.82(19) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.4(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.9(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.3(2) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.82(19) 1_455 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.9(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cu1 -58.5(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -52.95(19) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.5(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.5(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.5(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.05(19) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -4.82(19) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A -121.9(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.9(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.82(19) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1B 126.7(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -126.7(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cu1 -63.4(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.4(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.6(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.6(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.0 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.87(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.13(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.87(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.13(9) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A -58.5(2) . . . 1_445 ?
O1 As1 O2 Cs1A 58.5(2) . . . 1_455 ?
O1 As1 O2 Cs1B -63.4(3) . . . 1_445 ?
O1 As1 O2 Cs1B 63.4(3) . . . 1_455 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . . ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(2) . . . 1_455 ?
O2 As1 O1 Cs1B 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 60.000(4) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O2 Cs1A 62.7(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A 179.8(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A -62.7(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1A -179.8(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -57.9(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 57.9(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -175.4(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 175.4(3) 3_565 . . 1_445 ?
O2 As1 O2 Cu1 -121.27(6) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.27(6) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.73(6) 2_665 . . . ?
O2 As1 O2 Cu2 58.73(6) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.87(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.13(9) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.13(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.87(9) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.994
_oxdiff_exptl_absorpt_empirical_full_min 0.594
####################################################################### 
# 
# 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_aver-ascscl-t-rep_08_330_00
_database_code_depnum_ccdc_archive 'CCDC 2480033'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3118(2)
_cell_length_b                   6.3118(2)
_cell_length_c                   8.3898(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     289.46(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9111
_cell_measurement_temperature    330(1)
_cell_measurement_theta_max      41.6840
_cell_measurement_theta_min      2.4050
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    18.076
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0307
7 -2 -6 0.0448
6 -8 -5 0.0397
-1 -7 0 0.0392
-5 -4 3 0.0470
-6 -2 5 0.0476
-7 5 6 0.0488
-6 4 -8 0.0392
-8 7 0 0.0349
-5 5 9 0.0554
1 1 12 0.0502
-1 -1 -12 0.0493
7 -4 8 0.0439
8 -6 3 0.0457
-7 -1 -3 0.0373
-8 2 0 0.0407
-3 -4 -6 0.0475
2 5 7 0.0450
7 0 3 0.0481
9 -3 -1 0.0472
0 5 -9 0.0403
3 -7 7 0.0397
-1 -3 10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0028 0.9977 -0.0027 0.0062 -0.1200 0.0486
7.3777 -1.7342 -5.8911 0.0082 -0.6004 -0.7996
5.8275 -7.6947 -5.1079 -0.0000 0.2786 -0.9604
-1.1902 -7.0370 0.4244 -0.0088 0.9679 -0.2513
-4.5737 -3.9653 3.2898 -0.0102 0.9723 0.2337
-5.9480 -1.9458 4.5091 -0.0100 0.8822 0.4709
-7.4759 4.8342 6.1907 -0.0051 0.2422 0.9702
-6.2384 4.1442 -8.2876 0.9678 0.0088 0.2514
-8.3282 6.8748 0.2666 0.4823 0.0023 0.8760
-4.6249 4.9010 9.2920 -0.3857 -0.0063 0.9226
0.6940 0.8107 11.6579 -0.8750 -0.0099 0.4841
-0.9731 -0.5796 -11.6431 0.8907 0.0100 -0.4544
6.5766 -4.4853 7.7541 -0.9501 -0.0085 -0.3119
8.2115 -6.4054 2.8865 -0.7006 -0.0049 -0.7135
-6.9531 -0.8377 -3.2618 0.6134 0.7446 0.2633
-8.4670 1.8736 -0.3360 0.5024 0.6081 0.6147
-3.2181 -4.2564 -6.3707 0.6109 0.7438 -0.2712
1.5471 5.2498 7.0880 -0.5644 -0.6882 0.4559
7.2813 0.3937 2.8082 -0.6015 -0.7299 -0.3249
8.7495 -3.2704 -1.3293 -0.4063 -0.4907 -0.7708
-0.1669 4.7560 -9.4014 0.7176 -0.6800 -0.1504
3.1251 -7.3322 6.6499 -0.6979 0.6598 -0.2787
-1.1026 -3.3946 10.0517 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15849
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.882
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      330(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0550907000
_diffrn_orient_matrix_UB_12      0.0062116000
_diffrn_orient_matrix_UB_13      -0.0722070000
_diffrn_orient_matrix_UB_21      -0.0989090000
_diffrn_orient_matrix_UB_22      -0.1200039000
_diffrn_orient_matrix_UB_23      0.0133818000
_diffrn_orient_matrix_UB_31      -0.0634226000
_diffrn_orient_matrix_UB_32      0.0489704000
_diffrn_orient_matrix_UB_33      0.0418927000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                719
_reflns_number_total             802
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.401
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0291(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+0.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.971(2) 0.052(4) Uani 0.35(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.927(3) 0.035(2) Uani 0.15(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80657(3) 0.01253(8) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22215(5) 0.01881(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03554(16) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0460(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0019(3) 0.0401(10) Uani 1 6 d S T P . .
O2 O 0.0458(4) 0.52290(18) 0.73658(19) 0.0394(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4475(3) 0.0125(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.49(4) 7_777 ?
Cs1A Cs1B 0.85(4) 7_777 ?
Cs1A O1 3.6514(12) 7_667 ?
Cs1A O1 3.6535(14) 1_665 ?
Cs1A O1 3.6535(14) 1_655 ?
Cs1A O1 3.6513(12) 7_677 ?
Cs1A O1 3.6514(12) 7_777 ?
Cs1A O1 3.6535(14) . ?
Cs1A O2 3.726(10) 3_565 ?
Cs1A O2 3.726(10) 2_665 ?
Cs1A O2 3.726(10) 1_655 ?
Cs1A O2 3.726(10) 2_775 ?
Cs1B Cs1A 0.85(4) 7_777 ?
Cs1B Cs1B 1.22(4) 7_777 ?
Cs1B Cl1 3.59(2) . ?
Cs1B O1 3.692(3) 7_677 ?
Cs1B O1 3.692(3) 7_777 ?
Cs1B O1 3.692(3) 7_667 ?
Cs1B O2 3.548(10) 1_665 ?
Cs1B O2 3.548(10) 3_565 ?
Cs1B O2 3.548(10) 2_665 ?
Cs1B O2 3.548(10) 3_665 ?
Cs1B O2 3.548(10) 1_655 ?
Cs1B O2 3.548(10) 2_775 ?
As1 Cs1A 3.896(7) 1_445 ?
As1 Cs1A 3.896(7) 1_455 ?
As1 Cs1A 4.095(9) 7_677 ?
As1 Cs1A 4.095(9) 7_777 ?
As1 Cs1B 3.783(6) 1_445 ?
As1 Cs1B 3.783(6) 1_455 ?
As1 O1 1.639(3) . ?
As1 O2 1.678(2) . ?
As1 O2 1.678(2) 3_565 ?
As1 O2 1.6779(19) 2_665 ?
Cu1 Cs1A 3.987(8) 7_676 ?
Cu1 Cs1B 3.854(7) 7_776 ?
Cu1 Cs1B 3.854(7) 7_666 ?
Cu1 Cs1B 3.854(7) 7_676 ?
Cu1 Cu2 2.9587(3) . ?
Cu1 Cu2 2.9587(3) 3_565 ?
Cu1 Cu2 2.9587(3) 2_665 ?
Cu1 O1 1.848(3) 1_554 ?
Cu1 O2 2.101(2) 7_566 ?
Cu1 O2 2.101(2) 9_666 ?
Cu1 O2 2.101(2) 8_556 ?
Cu1 O3 1.891(2) . ?
Cu2 Cu1 2.9587(3) 7_566 ?
Cu2 O2 2.0006(16) . ?
Cu2 O2 2.0006(16) 7_566 ?
Cu2 O3 1.8745(5) . ?
Cu2 O3 1.8745(5) 7_566 ?
Cl1 Cs1A 3.949(19) 7_776 ?
Cl1 Cs1B 3.59(2) 7_776 ?
O1 Cs1A 3.6535(14) 1_455 ?
O1 Cs1A 3.6513(12) 7_677 ?
O1 Cs1A 3.6535(15) 1_445 ?
O1 Cs1A 3.6513(13) 7_667 ?
O1 Cs1A 3.6513(14) 7_777 ?
O1 Cs1B 3.692(3) 7_677 ?
O1 Cs1B 3.692(4) 7_667 ?
O1 Cs1B 3.697(4) 1_455 ?
O1 Cs1B 3.692(4) 7_777 ?
O1 Cu1 1.848(3) 1_556 ?
O2 Cs1A 3.726(10) 1_455 ?
O2 Cs1A 3.726(10) 1_445 ?
O2 Cs1B 3.548(10) 1_455 ?
O2 Cs1B 3.548(10) 1_445 ?
O2 Cu1 2.101(2) 7_566 ?
O3 Cu2 1.8745(5) 3_565 ?
O3 Cu2 1.8745(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(3) 7_777 7_777 ?
Cs1A Cs1A O1 85.9(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.4(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.4(3) 7_777 7_677 ?
Cs1A Cs1A O1 85.9(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.4(3) 7_777 7_777 ?
Cs1A Cs1A O1 85.9(3) 7_777 . ?
Cs1A Cs1A O2 121.8(3) 7_777 2_665 ?
Cs1A Cs1A O2 121.8(3) 7_777 2_775 ?
Cs1A Cs1A O2 121.8(2) 7_777 1_655 ?
Cs1A Cs1A O2 121.8(3) 7_777 3_565 ?
Cs1B Cs1A O1 85.9(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.4(3) 7_777 7_677 ?
Cs1B Cs1A O1 85.9(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.4(3) 7_777 7_667 ?
Cs1B Cs1A O1 85.9(3) 7_777 . ?
Cs1B Cs1A O1 86.4(3) 7_777 7_777 ?
Cs1B Cs1A O2 121.8(2) 7_777 1_655 ?
Cs1B Cs1A O2 121.8(2) 7_777 2_665 ?
Cs1B Cs1A O2 121.8(2) 7_777 3_565 ?
Cs1B Cs1A O2 121.8(3) 7_777 2_775 ?
O1 Cs1A O1 119.61(7) 7_677 7_777 ?
O1 Cs1A O1 59.85(2) 7_777 1_655 ?
O1 Cs1A O1 59.85(2) 7_677 . ?
O1 Cs1A O1 119.61(7) 7_777 7_667 ?
O1 Cs1A O1 119.49(7) 1_655 . ?
O1 Cs1A O1 59.85(2) 7_677 1_665 ?
O1 Cs1A O1 172.3(6) 7_677 1_655 ?
O1 Cs1A O1 59.85(2) 7_777 1_665 ?
O1 Cs1A O1 59.85(2) 7_667 1_655 ?
O1 Cs1A O1 172.3(6) 7_667 1_665 ?
O1 Cs1A O1 59.85(2) 7_667 . ?
O1 Cs1A O1 119.49(7) 1_655 1_665 ?
O1 Cs1A O1 172.3(6) 7_777 . ?
O1 Cs1A O1 119.49(7) . 1_665 ?
O1 Cs1A O1 119.61(7) 7_677 7_667 ?
O1 Cs1A O2 137.4(3) 1_665 2_665 ?
O1 Cs1A O2 43.33(7) . 2_665 ?
O1 Cs1A O2 96.01(16) 1_655 2_775 ?
O1 Cs1A O2 88.06(14) 7_677 2_665 ?
O1 Cs1A O2 48.29(8) 7_777 2_775 ?
O1 Cs1A O2 48.29(8) 7_667 2_665 ?
O1 Cs1A O2 43.33(7) 1_665 2_775 ?
O1 Cs1A O2 143.0(4) 7_777 3_565 ?
O1 Cs1A O2 88.06(14) 7_677 2_775 ?
O1 Cs1A O2 43.33(7) 1_655 1_655 ?
O1 Cs1A O2 143.0(4) 7_667 2_775 ?
O1 Cs1A O2 96.01(16) . 1_655 ?
O1 Cs1A O2 137.4(3) . 2_775 ?
O1 Cs1A O2 137.4(3) 1_665 1_655 ?
O1 Cs1A O2 96.01(16) 1_665 3_565 ?
O1 Cs1A O2 137.4(3) 1_655 3_565 ?
O1 Cs1A O2 43.33(7) . 3_565 ?
O1 Cs1A O2 143.0(4) 7_777 2_665 ?
O1 Cs1A O2 143.0(4) 7_677 1_655 ?
O1 Cs1A O2 96.01(16) 1_655 2_665 ?
O1 Cs1A O2 88.06(14) 7_777 1_655 ?
O1 Cs1A O2 48.29(8) 7_677 3_565 ?
O1 Cs1A O2 48.28(8) 7_667 1_655 ?
O1 Cs1A O2 88.06(14) 7_667 3_565 ?
O2 Cs1A O2 94.8(3) 3_565 1_655 ?
O2 Cs1A O2 57.59(18) 1_655 2_665 ?
O2 Cs1A O2 42.86(13) 3_565 2_665 ?
O2 Cs1A O2 94.8(3) 3_565 2_775 ?
O2 Cs1A O2 94.8(3) 1_655 2_775 ?
O2 Cs1A O2 115.8(5) 2_775 2_665 ?
Cs1A Cs1B Cs1B 0.000(15) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(12) 7_777 . ?
Cs1A Cs1B O1 80.8(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.8(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.8(3) 7_777 7_667 ?
Cs1A Cs1B O2 116.8(3) 7_777 1_665 ?
Cs1A Cs1B O2 116.8(3) 7_777 2_775 ?
Cs1A Cs1B O2 116.8(3) 7_777 3_565 ?
Cs1A Cs1B O2 116.8(3) 7_777 1_655 ?
Cs1A Cs1B O2 116.8(3) 7_777 2_665 ?
Cs1A Cs1B O2 116.8(3) 7_777 3_665 ?
Cs1B Cs1B Cl1 180.000(10) 7_777 . ?
Cs1B Cs1B O1 80.8(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.8(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.8(3) 7_777 7_677 ?
Cs1B Cs1B O2 116.8(3) 7_777 3_565 ?
Cs1B Cs1B O2 116.8(3) 7_777 3_665 ?
Cs1B Cs1B O2 116.8(3) 7_777 2_775 ?
Cs1B Cs1B O2 116.8(3) 7_777 2_665 ?
Cs1B Cs1B O2 116.8(3) 7_777 1_655 ?
Cs1B Cs1B O2 116.8(3) 7_777 1_665 ?
Cl1 Cs1B O1 99.2(3) . 7_677 ?
Cl1 Cs1B O1 99.2(3) . 7_777 ?
Cl1 Cs1B O1 99.2(3) . 7_667 ?
O1 Cs1B O1 117.47(18) 7_777 7_667 ?
O1 Cs1B O1 117.47(18) 7_677 7_667 ?
O1 Cs1B O1 117.47(18) 7_677 7_777 ?
O2 Cs1B Cl1 63.2(3) 2_775 . ?
O2 Cs1B Cl1 63.2(3) 1_655 . ?
O2 Cs1B Cl1 63.2(3) 3_665 . ?
O2 Cs1B Cl1 63.2(3) 1_665 . ?
O2 Cs1B Cl1 63.2(3) 3_565 . ?
O2 Cs1B Cl1 63.2(3) 2_665 . ?
O2 Cs1B O1 49.23(5) 3_565 7_677 ?
O2 Cs1B O1 90.16(10) 3_665 7_667 ?
O2 Cs1B O1 49.23(5) 1_655 7_667 ?
O2 Cs1B O1 150.2(4) 1_655 7_677 ?
O2 Cs1B O1 49.22(5) 3_665 7_777 ?
O2 Cs1B O1 90.16(10) 2_775 7_677 ?
O2 Cs1B O1 49.23(5) 2_665 7_667 ?
O2 Cs1B O1 90.16(10) 2_665 7_677 ?
O2 Cs1B O1 90.16(10) 1_665 7_777 ?
O2 Cs1B O1 49.23(5) 1_665 7_677 ?
O2 Cs1B O1 90.16(10) 3_565 7_667 ?
O2 Cs1B O1 150.2(4) 3_665 7_677 ?
O2 Cs1B O1 150.2(4) 2_775 7_667 ?
O2 Cs1B O1 150.2(4) 3_565 7_777 ?
O2 Cs1B O1 150.2(4) 1_665 7_667 ?
O2 Cs1B O1 90.16(10) 1_655 7_777 ?
O2 Cs1B O1 150.2(4) 2_665 7_777 ?
O2 Cs1B O1 49.23(5) 2_775 7_777 ?
O2 Cs1B O2 125.6(6) 3_565 3_665 ?
O2 Cs1B O2 45.12(14) 3_565 2_665 ?
O2 Cs1B O2 60.78(19) 3_565 1_665 ?
O2 Cs1B O2 101.2(4) 1_665 3_665 ?
O2 Cs1B O2 45.12(14) 2_775 1_665 ?
O2 Cs1B O2 60.78(19) 1_655 2_665 ?
O2 Cs1B O2 101.2(4) 3_565 2_775 ?
O2 Cs1B O2 125.6(6) 2_775 2_665 ?
O2 Cs1B O2 125.6(6) 1_655 1_665 ?
O2 Cs1B O2 101.2(4) 1_655 2_775 ?
O2 Cs1B O2 101.2(4) 3_565 1_655 ?
O2 Cs1B O2 45.12(14) 1_655 3_665 ?
O2 Cs1B O2 101.2(4) 2_665 1_665 ?
O2 Cs1B O2 60.78(19) 2_775 3_665 ?
O2 Cs1B O2 101.2(4) 2_665 3_665 ?
Cs1A As1 Cs1A 108.2(3) 1_455 . ?
Cs1A As1 Cs1A 104.77(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.77(3) . 7_677 ?
Cs1A As1 Cs1A 100.8(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.4(5) 1_455 7_677 ?
Cs1A As1 Cs1A 6.4(5) . 7_777 ?
Cs1A As1 Cs1A 104.77(3) 1_445 7_677 ?
Cs1A As1 Cs1A 108.2(3) . 1_445 ?
Cs1A As1 Cs1A 104.77(3) 1_445 7_777 ?
Cs1A As1 Cs1A 108.2(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.2(2) 1_445 1_445 ?
Cs1B As1 Cs1A 110.8(3) . 1_455 ?
Cs1B As1 Cs1A 110.8(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.8(3) 1_445 1_455 ?
Cs1B As1 Cs1A 11.6(5) . 7_777 ?
Cs1B As1 Cs1A 110.8(3) 1_455 . ?
Cs1B As1 Cs1A 5.2(2) 1_455 1_455 ?
Cs1B As1 Cs1A 5.2(2) . . ?
Cs1B As1 Cs1A 107.84(13) 1_455 7_777 ?
Cs1B As1 Cs1A 107.84(13) . 7_677 ?
Cs1B As1 Cs1A 107.84(13) 1_445 7_777 ?
Cs1B As1 Cs1A 107.84(13) 1_445 7_677 ?
Cs1B As1 Cs1A 110.8(3) . 1_445 ?
Cs1B As1 Cs1A 110.8(3) 1_445 . ?
Cs1B As1 Cs1A 11.6(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.1(3) 1_455 1_445 ?
Cs1B As1 Cs1B 113.1(3) 1_455 . ?
Cs1B As1 Cs1B 113.1(3) . 1_445 ?
O1 As1 Cs1A 62.9(2) . 7_777 ?
O1 As1 Cs1A 69.3(3) . . ?
O1 As1 Cs1A 69.3(3) . 1_455 ?
O1 As1 Cs1A 62.9(2) . 7_677 ?
O1 As1 Cs1A 69.3(3) . 1_445 ?
O1 As1 Cs1B 74.4(3) . 1_445 ?
O1 As1 Cs1B 74.4(3) . . ?
O1 As1 Cs1B 74.4(3) . 1_455 ?
O1 As1 O2 110.49(6) . 3_565 ?
O1 As1 O2 110.49(6) . 2_665 ?
O1 As1 O2 110.49(6) . . ?
O2 As1 Cs1A 71.68(14) . 1_455 ?
O2 As1 Cs1A 75.10(13) 3_565 7_677 ?
O2 As1 Cs1A 71.68(14) 3_565 1_455 ?
O2 As1 Cs1A 179.8(3) 2_665 1_455 ?
O2 As1 Cs1A 173.3(2) 2_665 7_677 ?
O2 As1 Cs1A 71.68(14) 3_565 . ?
O2 As1 Cs1A 71.68(14) 2_665 . ?
O2 As1 Cs1A 179.8(3) . . ?
O2 As1 Cs1A 75.10(13) . 7_677 ?
O2 As1 Cs1A 179.8(3) 3_565 1_445 ?
O2 As1 Cs1A 71.68(14) 2_665 1_445 ?
O2 As1 Cs1A 173.3(2) . 7_777 ?
O2 As1 Cs1A 75.10(14) 2_665 7_777 ?
O2 As1 Cs1A 71.68(14) . 1_445 ?
O2 As1 Cs1A 75.10(14) 3_565 7_777 ?
O2 As1 Cs1B 69.06(16) 2_665 1_445 ?
O2 As1 Cs1B 69.06(16) 3_565 . ?
O2 As1 Cs1B 175.1(3) 3_565 1_445 ?
O2 As1 Cs1B 69.06(16) 3_565 1_455 ?
O2 As1 Cs1B 69.06(16) 2_665 . ?
O2 As1 Cs1B 69.06(16) . 1_455 ?
O2 As1 Cs1B 69.06(16) . 1_445 ?
O2 As1 Cs1B 175.1(3) 2_665 1_455 ?
O2 As1 Cs1B 175.1(3) . . ?
O2 As1 O2 108.44(6) 3_565 . ?
O2 As1 O2 108.44(6) . 2_665 ?
O2 As1 O2 108.44(6) 3_565 2_665 ?
Cs1B Cu1 Cs1A 107.5(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 4.9(2) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.5(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 109.9(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 109.9(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 109.9(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.2(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.0(3) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.2(2) . 7_676 ?
Cu2 Cu1 Cs1B 88.0(3) . 7_676 ?
Cu2 Cu1 Cs1B 88.0(3) . 7_666 ?
Cu2 Cu1 Cs1B 147.0(3) . 7_776 ?
Cu2 Cu1 Cs1B 88.0(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 88.0(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 88.0(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 147.0(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 88.0(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 147.0(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.461(8) 3_565 . ?
Cu2 Cu1 Cu2 64.461(8) . 2_665 ?
Cu2 Cu1 Cu2 64.461(8) 3_565 2_665 ?
O1 Cu1 Cs1A 66.1(3) 1_554 7_676 ?
O1 Cu1 Cs1B 71.0(3) 1_554 7_666 ?
O1 Cu1 Cs1B 71.0(3) 1_554 7_776 ?
O1 Cu1 Cs1B 71.0(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.987(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.988(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.987(5) 1_554 . ?
O1 Cu1 O2 99.49(4) 1_554 8_556 ?
O1 Cu1 O2 99.48(4) 1_554 7_566 ?
O1 Cu1 O2 99.48(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.5(3) 8_556 7_676 ?
O2 Cu1 Cs1A 67.43(10) 7_566 7_676 ?
O2 Cu1 Cs1A 67.43(10) 9_666 7_676 ?
O2 Cu1 Cs1B 170.5(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.5(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.63(11) 7_566 7_676 ?
O2 Cu1 Cs1B 65.63(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.63(11) 8_556 7_776 ?
O2 Cu1 Cs1B 170.5(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.63(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.63(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.63(11) 9_666 7_676 ?
O2 Cu1 Cu2 100.01(4) 7_566 2_665 ?
O2 Cu1 Cu2 100.01(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.50(4) 7_566 . ?
O2 Cu1 Cu2 42.50(4) 8_556 2_665 ?
O2 Cu1 Cu2 100.01(4) 9_666 . ?
O2 Cu1 Cu2 42.50(4) 9_666 3_565 ?
O2 Cu1 Cu2 100.01(4) 8_556 . ?
O2 Cu1 Cu2 100.01(4) 7_566 3_565 ?
O2 Cu1 Cu2 100.01(4) 9_666 2_665 ?
O2 Cu1 O2 117.34(2) 7_566 8_556 ?
O2 Cu1 O2 117.34(2) 9_666 7_566 ?
O2 Cu1 O2 117.34(2) 9_666 8_556 ?
O3 Cu1 Cs1A 113.9(3) . 7_676 ?
O3 Cu1 Cs1B 109.0(3) . 7_676 ?
O3 Cu1 Cs1B 109.0(3) . 7_776 ?
O3 Cu1 Cs1B 109.0(3) . 7_666 ?
O3 Cu1 Cu2 38.013(5) . . ?
O3 Cu1 Cu2 38.013(5) . 2_665 ?
O3 Cu1 Cu2 38.013(5) . 3_565 ?
O3 Cu1 O2 80.51(4) . 7_566 ?
O3 Cu1 O2 80.51(4) . 9_666 ?
O3 Cu1 O2 80.51(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 45.20(6) 7_566 . ?
O2 Cu2 Cu1 134.80(6) . . ?
O2 Cu2 Cu1 134.80(6) 7_566 7_566 ?
O2 Cu2 Cu1 45.20(6) . 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 38.41(6) . . ?
O3 Cu2 Cu1 38.41(6) 7_566 7_566 ?
O3 Cu2 Cu1 141.59(6) 7_566 . ?
O3 Cu2 Cu1 141.59(6) . 7_566 ?
O3 Cu2 O2 83.61(8) 7_566 . ?
O3 Cu2 O2 96.39(9) 7_566 7_566 ?
O3 Cu2 O2 83.61(8) . 7_566 ?
O3 Cu2 O2 96.39(8) . . ?
O3 Cu2 O3 180.00(12) 7_566 . ?
Cs1A Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 7.7(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.61(7) 7_677 7_777 ?
Cs1A O1 Cs1A 119.61(7) 7_677 7_667 ?
Cs1A O1 Cs1A 120.15(3) 7_677 . ?
Cs1A O1 Cs1A 120.15(2) 7_667 . ?
Cs1A O1 Cs1A 119.61(7) 7_777 7_667 ?
Cs1A O1 Cs1A 7.7(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.49(8) 1_455 1_445 ?
Cs1A O1 Cs1A 120.15(3) 7_777 1_455 ?
Cs1A O1 Cs1A 7.7(6) 7_777 . ?
Cs1A O1 Cs1A 120.15(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.49(8) 1_455 . ?
Cs1A O1 Cs1A 120.15(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.15(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.49(8) 1_445 . ?
Cs1A O1 Cs1B 120.25(4) . 7_667 ?
Cs1A O1 Cs1B 120.25(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.85(11) 7_777 7_667 ?
Cs1A O1 Cs1B 120.16(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.6(2) 7_667 7_667 ?
Cs1A O1 Cs1B 5.6(2) 1_455 1_455 ?
Cs1A O1 Cs1B 120.25(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.65(12) . 1_455 ?
Cs1A O1 Cs1B 13.3(6) . 7_777 ?
Cs1A O1 Cs1B 118.85(12) 7_677 7_777 ?
Cs1A O1 Cs1B 118.85(12) 7_677 7_667 ?
Cs1A O1 Cs1B 5.6(2) 7_777 7_777 ?
Cs1A O1 Cs1B 120.25(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.85(11) 7_667 7_777 ?
Cs1A O1 Cs1B 13.3(6) 1_445 7_667 ?
Cs1A O1 Cs1B 5.6(2) 7_677 7_677 ?
Cs1A O1 Cs1B 13.3(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.85(11) 7_777 7_677 ?
Cs1A O1 Cs1B 120.16(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.85(11) 7_667 7_677 ?
Cs1A O1 Cs1B 118.65(12) 1_445 1_455 ?
Cs1A O1 Cs1B 13.3(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.25(4) 1_445 7_677 ?
Cs1A O1 Cs1B 120.25(4) . 7_677 ?
Cs1B O1 Cs1B 117.47(18) 7_677 7_667 ?
Cs1B O1 Cs1B 120.90(7) 7_667 1_455 ?
Cs1B O1 Cs1B 19.0(7) 7_677 1_455 ?
Cs1B O1 Cs1B 117.47(18) 7_777 7_667 ?
Cs1B O1 Cs1B 120.90(7) 7_777 1_455 ?
Cs1B O1 Cs1B 117.47(18) 7_677 7_777 ?
As1 O1 Cs1A 85.9(3) . 1_445 ?
As1 O1 Cs1A 85.9(3) . 1_455 ?
As1 O1 Cs1A 85.9(3) . . ?
As1 O1 Cs1A 93.6(3) . 7_777 ?
As1 O1 Cs1A 93.6(3) . 7_677 ?
As1 O1 Cs1A 93.6(3) . 7_667 ?
As1 O1 Cs1B 80.3(3) . 1_455 ?
As1 O1 Cs1B 99.2(3) . 7_777 ?
As1 O1 Cs1B 99.2(3) . 7_677 ?
As1 O1 Cs1B 99.2(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 94.1(3) 1_556 . ?
Cu1 O1 Cs1A 94.1(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.4(3) 1_556 7_677 ?
Cu1 O1 Cs1A 94.1(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.4(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.4(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.7(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.8(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.8(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.8(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.8(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.0(2) 1_455 1_455 ?
Cs1B O2 Cs1A 120.7(5) 1_445 1_455 ?
Cs1B O2 Cs1A 120.7(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.0(2) 1_445 1_445 ?
Cs1B O2 Cs1B 125.6(6) 1_455 1_445 ?
As1 O2 Cs1A 83.02(9) . 1_445 ?
As1 O2 Cs1A 83.02(9) . 1_455 ?
As1 O2 Cs1B 84.73(11) . 1_445 ?
As1 O2 Cs1B 84.73(12) . 1_455 ?
As1 O2 Cu1 150.03(9) . 7_566 ?
As1 O2 Cu2 117.67(10) . . ?
Cu1 O2 Cs1A 81.19(4) 7_566 1_455 ?
Cu1 O2 Cs1A 81.19(4) 7_566 1_445 ?
Cu1 O2 Cs1B 81.72(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.72(5) 7_566 1_455 ?
Cu2 O2 Cs1A 121.0(2) . 1_455 ?
Cu2 O2 Cs1A 121.0(3) . 1_445 ?
Cu2 O2 Cs1B 116.0(3) . 1_455 ?
Cu2 O2 Cs1B 116.0(3) . 1_445 ?
Cu2 O2 Cu1 92.30(8) . 7_566 ?
Cu2 O3 Cu1 103.58(6) 2_665 . ?
Cu2 O3 Cu1 103.58(6) 3_565 . ?
Cu2 O3 Cu1 103.58(6) . . ?
Cu2 O3 Cu2 114.66(5) 3_565 . ?
Cu2 O3 Cu2 114.66(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.66(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A -111.47(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.7(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -117.2(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 117.2(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 121.9(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.2(2) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.7(2) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.4(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -121.9(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.7(2) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.6(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -52.9(2) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.6(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.4(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.4(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.1(2) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -121.9(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.7(2) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.7(2) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 121.9(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -126.6(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 126.6(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -63.3(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.3(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.7(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.7(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.87(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.13(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.87(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.13(9) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.6(2) . . . 1_455 ?
O1 As1 O2 Cs1A -58.6(2) . . . 1_445 ?
O1 As1 O2 Cs1B 63.3(3) . . . 1_455 ?
O1 As1 O2 Cs1B -63.3(3) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A 60.001(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A -59.999(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A 60.001(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A -59.999(1) 3_565 . . . ?
O2 As1 O1 Cs1A -59.999(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 180.001(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.001(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 180.001(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 60.001(1) 2_665 . . . ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A -59.999(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A 180.001(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1A 60.001(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B 60.001(4) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -59.999(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.001(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 180.001(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B -59.999(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1B 60.001(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.001(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B 60.001(4) 3_565 . . 7_677 ?
O2 As1 O2 Cs1A 179.8(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 62.6(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.8(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -62.6(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.5(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.5(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 57.9(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -57.9(3) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.22(7) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.22(7) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.78(7) 2_665 . . . ?
O2 As1 O2 Cu2 58.78(7) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(1) 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu2 -67.87(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.13(9) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 112.13(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.87(9) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.917
_oxdiff_exptl_absorpt_empirical_full_min 0.584
####################################################################### 
# 
# 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_aver-ascscl-t-rep_03_380_00
_database_code_depnum_ccdc_archive 'CCDC 2480032'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3181(3)
_cell_length_b                   6.3181(3)
_cell_length_c                   8.3896(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     290.03(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    380(1)
_cell_measurement_theta_max      41.6180
_cell_measurement_theta_min      2.4080
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    18.040
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0307
-2 7 6 0.0448
-8 6 5 0.0397
-7 -1 0 0.0392
-4 -5 -3 0.0470
-2 -6 -5 0.0476
5 -7 -6 0.0488
4 -6 8 0.0392
7 -8 0 0.0349
5 -5 -9 0.0554
1 1 -12 0.0502
-1 -1 12 0.0493
-4 7 -8 0.0439
-6 8 -3 0.0457
-1 -7 3 0.0373
2 -8 0 0.0407
-4 -3 6 0.0475
5 2 -7 0.0450
0 7 -3 0.0481
-3 9 1 0.0472
5 0 9 0.0403
-7 3 -7 0.0397
-3 -1 -10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 0.0006 0.0011 0.0062 -0.1200 0.0486
-1.7143 7.3793 5.8946 0.0082 -0.6004 -0.7996
-7.6928 5.8425 5.1211 -0.0000 0.2786 -0.9604
-7.0562 -1.1746 -0.4130 -0.0088 0.9679 -0.2513
-3.9887 -4.5638 -3.2837 -0.0102 0.9723 0.2337
-1.9691 -5.9421 -4.5065 -0.0100 0.8822 0.4709
4.8208 -7.4843 -6.1993 -0.0051 0.2422 0.9702
4.1483 -6.2526 8.2838 0.9678 0.0088 0.2514
6.8706 -8.3443 -0.2768 0.4823 0.0023 0.8760
4.8909 -4.6314 -9.3018 -0.3857 -0.0063 0.9226
0.8012 0.6984 -11.6623 -0.8750 -0.0099 0.4841
-0.5702 -0.9781 11.6472 0.8907 0.0100 -0.4544
-4.4888 6.5914 -7.7496 -0.9501 -0.0085 -0.3119
-6.4039 8.2282 -2.8778 -0.7006 -0.0049 -0.7135
-0.8523 -6.9538 3.2648 0.6134 0.7446 0.2633
1.8585 -8.4724 0.3340 0.5024 0.6081 0.6147
-4.2665 -3.2125 6.3796 0.6109 0.7438 -0.2712
5.2574 1.5395 -7.0985 -0.5644 -0.6882 0.4559
0.4085 7.2829 -2.8104 -0.6015 -0.7299 -0.3249
-3.2559 8.7571 1.3340 -0.4063 -0.4907 -0.7708
4.7769 -0.1823 9.3962 0.7176 -0.6800 -0.1504
-7.3489 3.1451 -6.6402 -0.6979 0.6598 -0.2787
-3.4161 -1.0900 -10.0488 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15877
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.851
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      380(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0061928000
_diffrn_orient_matrix_UB_12      -0.0550902000
_diffrn_orient_matrix_UB_13      0.0721524000
_diffrn_orient_matrix_UB_21      -0.1199706000
_diffrn_orient_matrix_UB_22      -0.0986175000
_diffrn_orient_matrix_UB_23      -0.0132964000
_diffrn_orient_matrix_UB_31      0.0486525000
_diffrn_orient_matrix_UB_32      -0.0635328000
_diffrn_orient_matrix_UB_33      -0.0419693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                715
_reflns_number_total             803
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.701
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0288(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.070
_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)+(0.0183P)²+0.5440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.970(2) 0.056(4) Uani 0.36(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.925(3) 0.038(2) Uani 0.14(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80666(4) 0.01325(8) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22200(5) 0.02049(11) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03406(15) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0521(6) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0019(3) 0.0436(11) Uani 1 6 d S T P . .
O2 O 0.0459(4) 0.52296(18) 0.73650(19) 0.0388(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4474(3) 0.0133(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.50(4) 7_777 ?
Cs1A Cs1B 0.88(4) 7_777 ?
Cs1A O1 3.6553(13) 7_667 ?
Cs1A O1 3.6576(15) 1_665 ?
Cs1A O1 3.6575(15) 1_655 ?
Cs1A O1 3.6553(13) 7_677 ?
Cs1A O1 3.6553(13) 7_777 ?
Cs1A O1 3.6576(15) . ?
Cs1A O2 3.726(10) 3_565 ?
Cs1A O2 3.726(10) 2_775 ?
Cs1A O2 3.726(10) 1_665 ?
Cs1A O2 3.726(10) 2_665 ?
Cs1B Cs1A 0.88(4) 7_777 ?
Cs1B Cs1B 1.25(5) 7_777 ?
Cs1B Cl1 3.57(2) . ?
Cs1B O1 3.698(4) 7_677 ?
Cs1B O1 3.698(4) 7_777 ?
Cs1B O1 3.698(4) 7_667 ?
Cs1B O2 3.543(10) 1_655 ?
Cs1B O2 3.543(10) 3_565 ?
Cs1B O2 3.543(10) 2_775 ?
Cs1B O2 3.543(10) 3_665 ?
Cs1B O2 3.543(10) 1_665 ?
Cs1B O2 3.543(10) 2_665 ?
As1 Cs1A 3.897(7) 1_445 ?
As1 Cs1A 3.897(7) 1_455 ?
As1 Cs1A 4.101(9) 7_677 ?
As1 Cs1A 4.101(9) 7_777 ?
As1 Cs1B 3.781(6) 1_445 ?
As1 Cs1B 3.781(6) 1_455 ?
As1 O1 1.638(3) . ?
As1 O2 1.679(2) 3_565 ?
As1 O2 1.679(2) . ?
As1 O2 1.679(2) 2_665 ?
Cu1 Cs1A 3.988(8) 7_676 ?
Cu1 Cs1B 3.852(7) 7_776 ?
Cu1 Cs1B 3.852(7) 7_666 ?
Cu1 Cs1B 3.852(7) 7_676 ?
Cu1 Cu2 2.9608(3) . ?
Cu1 Cu2 2.9608(3) 3_565 ?
Cu1 Cu2 2.9608(3) 2_665 ?
Cu1 O1 1.846(3) 1_554 ?
Cu1 O2 2.104(2) 7_566 ?
Cu1 O2 2.104(2) 9_666 ?
Cu1 O2 2.104(2) 8_556 ?
Cu1 O3 1.891(2) . ?
Cu2 Cu1 2.9608(3) 7_566 ?
Cu2 O2 2.0000(16) 7_566 ?
Cu2 O2 2.0000(16) . ?
Cu2 O3 1.8765(5) . ?
Cu2 O3 1.8765(5) 7_566 ?
Cl1 Cs1A 3.943(19) 7_776 ?
Cl1 Cs1B 3.57(2) 7_776 ?
O1 Cs1A 3.6576(15) 1_455 ?
O1 Cs1A 3.6553(13) 7_677 ?
O1 Cs1A 3.6576(16) 1_445 ?
O1 Cs1A 3.6553(14) 7_667 ?
O1 Cs1A 3.6553(14) 7_777 ?
O1 Cs1B 3.698(4) 7_677 ?
O1 Cs1B 3.698(4) 7_667 ?
O1 Cs1B 3.704(4) 1_455 ?
O1 Cs1B 3.698(4) 7_777 ?
O1 Cu1 1.846(3) 1_556 ?
O2 Cs1A 3.726(10) 1_445 ?
O2 Cs1A 3.726(10) 1_455 ?
O2 Cs1B 3.543(10) 1_445 ?
O2 Cs1B 3.543(10) 1_455 ?
O2 Cu1 2.104(2) 7_566 ?
O3 Cu2 1.8765(5) 3_565 ?
O3 Cu2 1.8765(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(3) 7_777 7_777 ?
Cs1A Cs1A O1 85.8(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.3(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.3(3) 7_777 7_677 ?
Cs1A Cs1A O1 85.8(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.3(3) 7_777 7_777 ?
Cs1A Cs1A O1 85.8(3) 7_777 . ?
Cs1A Cs1A O2 121.7(2) 7_777 2_775 ?
Cs1A Cs1A O2 121.7(3) 7_777 2_665 ?
Cs1A Cs1A O2 121.7(3) 7_777 1_665 ?
Cs1A Cs1A O2 121.7(2) 7_777 3_565 ?
Cs1B Cs1A O1 85.8(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.3(3) 7_777 7_677 ?
Cs1B Cs1A O1 85.8(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.3(3) 7_777 7_667 ?
Cs1B Cs1A O1 85.8(3) 7_777 . ?
Cs1B Cs1A O1 86.3(3) 7_777 7_777 ?
Cs1B Cs1A O2 121.7(3) 7_777 1_665 ?
Cs1B Cs1A O2 121.7(3) 7_777 2_775 ?
Cs1B Cs1A O2 121.7(2) 7_777 3_565 ?
Cs1B Cs1A O2 121.7(2) 7_777 2_665 ?
O1 Cs1A O1 119.59(7) 7_677 7_777 ?
O1 Cs1A O1 59.85(2) 7_777 1_655 ?
O1 Cs1A O1 59.85(2) 7_677 . ?
O1 Cs1A O1 119.59(7) 7_777 7_667 ?
O1 Cs1A O1 119.47(8) 1_655 . ?
O1 Cs1A O1 59.85(2) 7_677 1_665 ?
O1 Cs1A O1 172.1(6) 7_677 1_655 ?
O1 Cs1A O1 59.85(2) 7_777 1_665 ?
O1 Cs1A O1 59.85(2) 7_667 1_655 ?
O1 Cs1A O1 172.1(6) 7_667 1_665 ?
O1 Cs1A O1 59.85(2) 7_667 . ?
O1 Cs1A O1 119.47(8) 1_655 1_665 ?
O1 Cs1A O1 172.1(6) 7_777 . ?
O1 Cs1A O1 119.47(8) . 1_665 ?
O1 Cs1A O1 119.59(7) 7_677 7_667 ?
O1 Cs1A O2 43.32(8) 1_665 2_775 ?
O1 Cs1A O2 137.5(4) . 2_775 ?
O1 Cs1A O2 96.07(16) 1_655 2_665 ?
O1 Cs1A O2 88.08(14) 7_677 2_775 ?
O1 Cs1A O2 143.2(4) 7_777 2_665 ?
O1 Cs1A O2 143.2(4) 7_667 2_775 ?
O1 Cs1A O2 137.5(4) 1_665 2_665 ?
O1 Cs1A O2 143.2(4) 7_777 3_565 ?
O1 Cs1A O2 88.08(14) 7_677 2_665 ?
O1 Cs1A O2 137.5(4) 1_655 1_665 ?
O1 Cs1A O2 48.30(8) 7_667 2_665 ?
O1 Cs1A O2 96.07(16) . 1_665 ?
O1 Cs1A O2 43.32(8) . 2_665 ?
O1 Cs1A O2 43.32(8) 1_665 1_665 ?
O1 Cs1A O2 96.07(16) 1_665 3_565 ?
O1 Cs1A O2 137.5(4) 1_655 3_565 ?
O1 Cs1A O2 43.32(8) . 3_565 ?
O1 Cs1A O2 48.30(8) 7_777 2_775 ?
O1 Cs1A O2 48.30(8) 7_677 1_665 ?
O1 Cs1A O2 96.07(16) 1_655 2_775 ?
O1 Cs1A O2 88.08(14) 7_777 1_665 ?
O1 Cs1A O2 48.30(8) 7_677 3_565 ?
O1 Cs1A O2 143.2(4) 7_667 1_665 ?
O1 Cs1A O2 88.08(14) 7_667 3_565 ?
O2 Cs1A O2 57.68(18) 3_565 1_665 ?
O2 Cs1A O2 42.88(14) 1_665 2_775 ?
O2 Cs1A O2 94.9(3) 3_565 2_775 ?
O2 Cs1A O2 42.88(14) 3_565 2_665 ?
O2 Cs1A O2 94.9(3) 1_665 2_665 ?
O2 Cs1A O2 116.0(5) 2_665 2_775 ?
Cs1A Cs1B Cs1B 0.000(15) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(12) 7_777 . ?
Cs1A Cs1B O1 80.5(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.5(4) 7_777 7_777 ?
Cs1A Cs1B O1 80.5(3) 7_777 7_667 ?
Cs1A Cs1B O2 116.6(3) 7_777 1_655 ?
Cs1A Cs1B O2 116.6(3) 7_777 2_665 ?
Cs1A Cs1B O2 116.6(3) 7_777 3_565 ?
Cs1A Cs1B O2 116.6(3) 7_777 1_665 ?
Cs1A Cs1B O2 116.6(3) 7_777 2_775 ?
Cs1A Cs1B O2 116.6(3) 7_777 3_665 ?
Cs1B Cs1B Cl1 180.000(10) 7_777 . ?
Cs1B Cs1B O1 80.5(4) 7_777 7_777 ?
Cs1B Cs1B O1 80.5(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.5(3) 7_777 7_677 ?
Cs1B Cs1B O2 116.6(3) 7_777 3_565 ?
Cs1B Cs1B O2 116.6(3) 7_777 3_665 ?
Cs1B Cs1B O2 116.6(3) 7_777 2_665 ?
Cs1B Cs1B O2 116.6(3) 7_777 2_775 ?
Cs1B Cs1B O2 116.6(3) 7_777 1_665 ?
Cs1B Cs1B O2 116.6(3) 7_777 1_655 ?
Cl1 Cs1B O1 99.5(3) . 7_677 ?
Cl1 Cs1B O1 99.5(3) . 7_777 ?
Cl1 Cs1B O1 99.5(3) . 7_667 ?
O1 Cs1B O1 117.34(19) 7_777 7_667 ?
O1 Cs1B O1 117.34(19) 7_677 7_667 ?
O1 Cs1B O1 117.34(19) 7_677 7_777 ?
O2 Cs1B Cl1 63.4(3) 2_665 . ?
O2 Cs1B Cl1 63.4(3) 1_665 . ?
O2 Cs1B Cl1 63.4(3) 3_665 . ?
O2 Cs1B Cl1 63.4(3) 1_655 . ?
O2 Cs1B Cl1 63.4(3) 3_565 . ?
O2 Cs1B Cl1 63.4(3) 2_775 . ?
O2 Cs1B O1 49.24(6) 3_565 7_677 ?
O2 Cs1B O1 90.22(10) 3_665 7_667 ?
O2 Cs1B O1 150.5(4) 1_665 7_667 ?
O2 Cs1B O1 49.24(6) 1_665 7_677 ?
O2 Cs1B O1 49.24(6) 3_665 7_777 ?
O2 Cs1B O1 90.22(10) 2_665 7_677 ?
O2 Cs1B O1 150.5(4) 2_775 7_667 ?
O2 Cs1B O1 90.22(10) 2_775 7_677 ?
O2 Cs1B O1 90.22(10) 1_655 7_777 ?
O2 Cs1B O1 150.5(4) 1_655 7_677 ?
O2 Cs1B O1 90.22(10) 3_565 7_667 ?
O2 Cs1B O1 150.5(4) 3_665 7_677 ?
O2 Cs1B O1 49.24(6) 2_665 7_667 ?
O2 Cs1B O1 150.5(4) 3_565 7_777 ?
O2 Cs1B O1 49.24(6) 1_655 7_667 ?
O2 Cs1B O1 90.22(10) 1_665 7_777 ?
O2 Cs1B O1 49.24(6) 2_775 7_777 ?
O2 Cs1B O1 150.5(4) 2_665 7_777 ?
O2 Cs1B O2 126.1(6) 3_565 3_665 ?
O2 Cs1B O2 101.5(4) 3_565 2_775 ?
O2 Cs1B O2 101.5(4) 3_565 1_655 ?
O2 Cs1B O2 45.21(15) 1_655 3_665 ?
O2 Cs1B O2 61.0(2) 2_665 1_655 ?
O2 Cs1B O2 45.21(15) 1_665 2_775 ?
O2 Cs1B O2 45.21(15) 3_565 2_665 ?
O2 Cs1B O2 126.1(6) 2_665 2_775 ?
O2 Cs1B O2 126.1(6) 1_665 1_655 ?
O2 Cs1B O2 101.5(4) 1_665 2_665 ?
O2 Cs1B O2 61.0(2) 3_565 1_665 ?
O2 Cs1B O2 101.5(4) 1_665 3_665 ?
O2 Cs1B O2 101.5(4) 2_775 1_655 ?
O2 Cs1B O2 101.5(4) 2_665 3_665 ?
O2 Cs1B O2 61.0(2) 2_775 3_665 ?
Cs1A As1 Cs1A 108.3(3) 1_455 . ?
Cs1A As1 Cs1A 104.81(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.81(3) . 7_677 ?
Cs1A As1 Cs1A 100.8(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.6(5) 1_455 7_677 ?
Cs1A As1 Cs1A 6.6(5) . 7_777 ?
Cs1A As1 Cs1A 104.81(3) 1_445 7_677 ?
Cs1A As1 Cs1A 108.3(3) . 1_445 ?
Cs1A As1 Cs1A 104.81(3) 1_445 7_777 ?
Cs1A As1 Cs1A 108.3(3) 1_455 1_445 ?
Cs1B As1 Cs1A 111.0(3) . 1_445 ?
Cs1B As1 Cs1A 111.0(3) 1_445 1_455 ?
Cs1B As1 Cs1A 111.0(3) 1_455 1_445 ?
Cs1B As1 Cs1A 111.0(3) . 1_455 ?
Cs1B As1 Cs1A 107.98(14) 1_445 7_777 ?
Cs1B As1 Cs1A 111.0(3) 1_455 . ?
Cs1B As1 Cs1A 5.3(2) 1_455 1_455 ?
Cs1B As1 Cs1A 111.0(3) 1_445 . ?
Cs1B As1 Cs1A 107.98(14) 1_455 7_777 ?
Cs1B As1 Cs1A 107.98(14) 1_445 7_677 ?
Cs1B As1 Cs1A 11.9(5) . 7_777 ?
Cs1B As1 Cs1A 107.98(14) . 7_677 ?
Cs1B As1 Cs1A 5.3(2) 1_445 1_445 ?
Cs1B As1 Cs1A 5.3(2) . . ?
Cs1B As1 Cs1A 11.9(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.3(3) 1_455 . ?
Cs1B As1 Cs1B 113.3(3) 1_455 1_445 ?
Cs1B As1 Cs1B 113.3(3) 1_445 . ?
O1 As1 Cs1A 62.8(2) . 7_777 ?
O1 As1 Cs1A 69.4(3) . . ?
O1 As1 Cs1A 69.4(3) . 1_455 ?
O1 As1 Cs1A 62.8(2) . 7_677 ?
O1 As1 Cs1A 69.4(3) . 1_445 ?
O1 As1 Cs1B 74.7(3) . . ?
O1 As1 Cs1B 74.7(3) . 1_445 ?
O1 As1 Cs1B 74.7(3) . 1_455 ?
O1 As1 O2 110.52(6) . . ?
O1 As1 O2 110.52(6) . 2_665 ?
O1 As1 O2 110.52(6) . 3_565 ?
O2 As1 Cs1A 71.64(14) 3_565 1_455 ?
O2 As1 Cs1A 75.14(14) . 7_677 ?
O2 As1 Cs1A 71.64(14) . 1_455 ?
O2 As1 Cs1A 179.9(3) 2_665 1_455 ?
O2 As1 Cs1A 173.3(2) 2_665 7_677 ?
O2 As1 Cs1A 179.9(3) . . ?
O2 As1 Cs1A 71.64(15) 2_665 . ?
O2 As1 Cs1A 71.64(15) 3_565 . ?
O2 As1 Cs1A 75.14(14) 3_565 7_677 ?
O2 As1 Cs1A 71.64(15) . 1_445 ?
O2 As1 Cs1A 71.64(15) 2_665 1_445 ?
O2 As1 Cs1A 75.14(14) 3_565 7_777 ?
O2 As1 Cs1A 75.14(14) 2_665 7_777 ?
O2 As1 Cs1A 179.9(3) 3_565 1_445 ?
O2 As1 Cs1A 173.3(3) . 7_777 ?
O2 As1 Cs1B 68.94(17) 2_665 . ?
O2 As1 Cs1B 68.94(17) . 1_445 ?
O2 As1 Cs1B 174.8(3) . . ?
O2 As1 Cs1B 68.94(17) . 1_455 ?
O2 As1 Cs1B 68.94(17) 2_665 1_445 ?
O2 As1 Cs1B 68.94(17) 3_565 1_455 ?
O2 As1 Cs1B 68.94(17) 3_565 . ?
O2 As1 Cs1B 174.8(3) 2_665 1_455 ?
O2 As1 Cs1B 174.8(3) 3_565 1_445 ?
O2 As1 O2 108.40(6) . 3_565 ?
O2 As1 O2 108.40(6) 3_565 2_665 ?
O2 As1 O2 108.40(6) . 2_665 ?
Cs1B Cu1 Cs1A 107.7(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 5.1(2) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.7(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 110.2(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 110.2(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 110.2(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.1(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 151.9(3) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.1(2) . 7_676 ?
Cu2 Cu1 Cs1B 87.8(3) . 7_676 ?
Cu2 Cu1 Cs1B 87.8(3) . 7_666 ?
Cu2 Cu1 Cs1B 146.8(3) . 7_776 ?
Cu2 Cu1 Cs1B 87.8(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 87.8(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 87.8(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 146.8(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 87.8(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 146.8(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.482(8) 3_565 . ?
Cu2 Cu1 Cu2 64.482(8) . 2_665 ?
Cu2 Cu1 Cu2 64.482(8) 3_565 2_665 ?
O1 Cu1 Cs1A 66.2(3) 1_554 7_676 ?
O1 Cu1 Cs1B 71.3(3) 1_554 7_666 ?
O1 Cu1 Cs1B 71.3(3) 1_554 7_776 ?
O1 Cu1 Cs1B 71.3(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.974(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.975(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.974(5) 1_554 . ?
O1 Cu1 O2 99.53(5) 1_554 8_556 ?
O1 Cu1 O2 99.52(5) 1_554 7_566 ?
O1 Cu1 O2 99.52(5) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.7(3) 8_556 7_676 ?
O2 Cu1 Cs1A 67.40(10) 7_566 7_676 ?
O2 Cu1 Cs1A 67.40(10) 9_666 7_676 ?
O2 Cu1 Cs1B 170.8(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.8(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.55(11) 7_566 7_676 ?
O2 Cu1 Cs1B 65.55(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.55(11) 8_556 7_776 ?
O2 Cu1 Cs1B 170.8(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.55(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.55(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.55(11) 9_666 7_676 ?
O2 Cu1 Cu2 99.99(4) 7_566 2_665 ?
O2 Cu1 Cu2 99.99(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.45(4) 7_566 . ?
O2 Cu1 Cu2 42.45(4) 8_556 2_665 ?
O2 Cu1 Cu2 99.99(4) 9_666 . ?
O2 Cu1 Cu2 42.45(4) 9_666 3_565 ?
O2 Cu1 Cu2 99.99(4) 8_556 . ?
O2 Cu1 Cu2 99.99(4) 7_566 3_565 ?
O2 Cu1 Cu2 99.99(4) 9_666 2_665 ?
O2 Cu1 O2 117.32(3) 7_566 8_556 ?
O2 Cu1 O2 117.32(2) 9_666 7_566 ?
O2 Cu1 O2 117.32(3) 9_666 8_556 ?
O3 Cu1 Cs1A 113.8(3) . 7_676 ?
O3 Cu1 Cs1B 108.7(3) . 7_676 ?
O3 Cu1 Cs1B 108.7(3) . 7_776 ?
O3 Cu1 Cs1B 108.7(3) . 7_666 ?
O3 Cu1 Cu2 38.025(5) . . ?
O3 Cu1 Cu2 38.025(5) . 2_665 ?
O3 Cu1 Cu2 38.025(5) . 3_565 ?
O3 Cu1 O2 80.48(5) . 7_566 ?
O3 Cu1 O2 80.48(5) . 9_666 ?
O3 Cu1 O2 80.48(5) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 134.76(6) . . ?
O2 Cu2 Cu1 45.24(6) 7_566 . ?
O2 Cu2 Cu1 45.24(6) . 7_566 ?
O2 Cu2 Cu1 134.76(6) 7_566 7_566 ?
O2 Cu2 O2 179.999(11) 7_566 . ?
O3 Cu2 Cu1 38.37(6) . . ?
O3 Cu2 Cu1 38.37(6) 7_566 7_566 ?
O3 Cu2 Cu1 141.63(6) 7_566 . ?
O3 Cu2 Cu1 141.63(6) . 7_566 ?
O3 Cu2 O2 96.39(9) 7_566 7_566 ?
O3 Cu2 O2 83.61(9) 7_566 . ?
O3 Cu2 O2 96.39(9) . . ?
O3 Cu2 O2 83.61(9) . 7_566 ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1B 180.0 7_776 . ?
Cs1A O1 Cs1A 7.9(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.59(7) 7_677 7_777 ?
Cs1A O1 Cs1A 119.59(8) 7_677 7_667 ?
Cs1A O1 Cs1A 120.15(3) 7_677 . ?
Cs1A O1 Cs1A 120.15(3) 7_667 . ?
Cs1A O1 Cs1A 119.59(7) 7_777 7_667 ?
Cs1A O1 Cs1A 7.9(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.47(8) 1_455 1_445 ?
Cs1A O1 Cs1A 120.15(3) 7_777 1_455 ?
Cs1A O1 Cs1A 7.9(6) 7_777 . ?
Cs1A O1 Cs1A 120.15(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.47(8) 1_455 . ?
Cs1A O1 Cs1A 120.15(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.15(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.47(8) 1_445 . ?
Cs1A O1 Cs1B 120.26(4) . 7_667 ?
Cs1A O1 Cs1B 120.26(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.78(12) 7_777 7_667 ?
Cs1A O1 Cs1B 120.17(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.8(2) 7_667 7_667 ?
Cs1A O1 Cs1B 5.8(2) 1_455 1_455 ?
Cs1A O1 Cs1B 120.26(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.58(13) . 1_455 ?
Cs1A O1 Cs1B 13.7(6) . 7_777 ?
Cs1A O1 Cs1B 118.78(12) 7_677 7_777 ?
Cs1A O1 Cs1B 118.78(13) 7_677 7_667 ?
Cs1A O1 Cs1B 5.8(2) 7_777 7_777 ?
Cs1A O1 Cs1B 120.26(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.78(12) 7_667 7_777 ?
Cs1A O1 Cs1B 13.7(6) 1_445 7_667 ?
Cs1A O1 Cs1B 5.8(2) 7_677 7_677 ?
Cs1A O1 Cs1B 13.7(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.78(12) 7_777 7_677 ?
Cs1A O1 Cs1B 120.17(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.78(12) 7_667 7_677 ?
Cs1A O1 Cs1B 118.58(13) 1_445 1_455 ?
Cs1A O1 Cs1B 13.7(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.26(4) 1_445 7_677 ?
Cs1A O1 Cs1B 120.26(4) . 7_677 ?
Cs1B O1 Cs1B 117.3(2) 7_677 7_667 ?
Cs1B O1 Cs1B 120.95(7) 7_667 1_455 ?
Cs1B O1 Cs1B 19.5(7) 7_677 1_455 ?
Cs1B O1 Cs1B 117.34(19) 7_777 7_667 ?
Cs1B O1 Cs1B 120.95(7) 7_777 1_455 ?
Cs1B O1 Cs1B 117.3(2) 7_677 7_777 ?
As1 O1 Cs1A 85.8(3) . 1_445 ?
As1 O1 Cs1A 85.8(3) . 1_455 ?
As1 O1 Cs1A 85.8(3) . . ?
As1 O1 Cs1A 93.7(3) . 7_777 ?
As1 O1 Cs1A 93.7(3) . 7_677 ?
As1 O1 Cs1A 93.7(3) . 7_667 ?
As1 O1 Cs1B 80.0(3) . 1_455 ?
As1 O1 Cs1B 99.5(4) . 7_777 ?
As1 O1 Cs1B 99.5(3) . 7_677 ?
As1 O1 Cs1B 99.5(4) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 94.2(3) 1_556 . ?
Cu1 O1 Cs1A 94.2(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.3(3) 1_556 7_677 ?
Cu1 O1 Cs1A 94.2(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.3(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.3(3) 1_556 7_777 ?
Cu1 O1 Cs1B 100.0(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.5(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.5(4) 1_556 7_777 ?
Cu1 O1 Cs1B 80.5(4) 1_556 7_667 ?
Cs1A O2 Cs1A 116.0(5) 1_445 1_455 ?
Cs1B O2 Cs1A 5.2(2) 1_445 1_445 ?
Cs1B O2 Cs1A 121.1(5) 1_455 1_445 ?
Cs1B O2 Cs1A 121.1(5) 1_445 1_455 ?
Cs1B O2 Cs1A 5.2(2) 1_455 1_455 ?
Cs1B O2 Cs1B 126.2(6) 1_445 1_455 ?
As1 O2 Cs1A 83.04(10) . 1_455 ?
As1 O2 Cs1A 83.04(10) . 1_445 ?
As1 O2 Cs1B 84.82(12) . 1_455 ?
As1 O2 Cs1B 84.82(12) . 1_445 ?
As1 O2 Cu1 149.96(10) . 7_566 ?
As1 O2 Cu2 117.74(10) . . ?
Cu1 O2 Cs1A 81.17(5) 7_566 1_445 ?
Cu1 O2 Cs1A 81.17(4) 7_566 1_455 ?
Cu1 O2 Cs1B 81.72(5) 7_566 1_455 ?
Cu1 O2 Cs1B 81.72(5) 7_566 1_445 ?
Cu2 O2 Cs1A 120.9(3) . 1_445 ?
Cu2 O2 Cs1A 120.9(3) . 1_455 ?
Cu2 O2 Cs1B 115.8(3) . 1_445 ?
Cu2 O2 Cs1B 115.8(3) . 1_455 ?
Cu2 O2 Cu1 92.31(8) . 7_566 ?
Cu2 O3 Cu1 103.60(6) 2_665 . ?
Cu2 O3 Cu1 103.60(6) 3_565 . ?
Cu2 O3 Cu1 103.60(6) . . ?
Cu2 O3 Cu2 114.65(5) 3_565 . ?
Cu2 O3 Cu2 114.65(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.65(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A 5.8(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -111.52(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 117.3(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1A -117.3(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.9(2) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.7(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B 122.2(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.4(2) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.9(2) 1_455 . . 1_455 ?
Cs1A As1 O2 Cs1B -122.2(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cu1 -58.7(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -52.8(2) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.7(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.3(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.3(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.2(2) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O2 Cs1A -4.9(2) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A -122.2(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A 122.2(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.9(2) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1B 127.1(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -127.1(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cu1 -63.5(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.5(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.5(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.5(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.0 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.84(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.16(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.84(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.16(9) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A -58.7(2) . . . 1_445 ?
O1 As1 O2 Cs1A 58.7(2) . . . 1_455 ?
O1 As1 O2 Cs1B -63.5(3) . . . 1_445 ?
O1 As1 O2 Cs1B 63.5(3) . . . 1_455 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A -59.999(1) 3_565 . . . ?
O2 As1 O1 Cs1A -59.999(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 60.001(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A -60.000(2) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 180.001(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 180.001(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 60.001(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B 180.001(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 60.001(4) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -59.999(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(2) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 60.001(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O2 Cs1A 62.6(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A 179.9(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A -62.6(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1A -179.9(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -57.7(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 57.7(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -175.2(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 175.2(3) 3_565 . . 1_445 ?
O2 As1 O2 Cu1 -121.27(7) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.26(7) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.74(7) 2_665 . . . ?
O2 As1 O2 Cu2 58.74(7) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.001(1) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 119.999(0) 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.0 8_556 . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu2 112.16(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.84(9) . . . 2_665 ?
O2 Cu2 O3 Cu2 -67.84(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.16(9) 7_566 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.016
_oxdiff_exptl_absorpt_empirical_full_min 0.593
####################################################################### 
# 
# 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_aver-ascscl-t-rep_01_400_00
_database_code_depnum_ccdc_archive 'CCDC 2480038'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3198(2)
_cell_length_b                   6.3198(2)
_cell_length_c                   8.3891(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     290.17(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8960
_cell_measurement_temperature    400(1)
_cell_measurement_theta_max      41.6030
_cell_measurement_theta_min      2.4100
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    18.032
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0307
-2 7 6 0.0448
-8 6 5 0.0397
-7 -1 0 0.0392
-4 -5 -3 0.0470
-2 -6 -5 0.0476
5 -7 -6 0.0488
4 -6 8 0.0392
7 -8 0 0.0349
5 -5 -9 0.0554
1 1 -12 0.0502
-1 -1 12 0.0493
-4 7 -8 0.0439
-6 8 -3 0.0457
-1 -7 3 0.0373
2 -8 0 0.0407
-4 -3 6 0.0475
5 2 -7 0.0450
0 7 -3 0.0481
-3 9 1 0.0472
5 0 9 0.0403
-7 3 -7 0.0397
-3 -1 -10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0004 -0.0001 0.0002 0.0062 -0.1200 0.0486
-1.7065 7.3771 5.8932 0.0082 -0.6004 -0.7996
-7.6890 5.8448 5.1251 -0.0000 0.2786 -0.9604
-7.0602 -1.1695 -0.4069 -0.0088 0.9679 -0.2513
-3.9954 -4.5591 -3.2788 -0.0102 0.9723 0.2337
-1.9767 -5.9381 -4.5027 -0.0100 0.8822 0.4709
4.8140 -7.4840 -6.2004 -0.0051 0.2422 0.9702
4.1484 -6.2546 8.2791 0.9678 0.0088 0.2514
6.8665 -8.3460 -0.2811 0.4823 0.0023 0.8760
4.8852 -4.6316 -9.3026 -0.3857 -0.0063 0.9226
0.7971 0.6995 -11.6598 -0.8750 -0.0099 0.4841
-0.5663 -0.9792 11.6447 0.8907 0.0100 -0.4544
-4.4885 6.5934 -7.7449 -0.9501 -0.0085 -0.3119
-6.4010 8.2301 -2.8730 -0.7006 -0.0049 -0.7135
-0.8569 -6.9515 3.2657 0.6134 0.7446 0.2633
1.8524 -8.4708 0.3337 0.5024 0.6081 0.6147
-4.2682 -3.2096 6.3819 0.6109 0.7438 -0.2712
5.2578 1.5366 -7.1011 -0.5644 -0.6882 0.4559
0.4135 7.2806 -2.8111 -0.6015 -0.7299 -0.3249
-3.2495 8.7561 1.3349 -0.4063 -0.4907 -0.7708
4.7827 -0.1869 9.3897 0.7176 -0.6800 -0.1504
-7.3522 3.1500 -6.6328 -0.6979 0.6598 -0.2787
-3.4226 -1.0858 -10.0430 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15862
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.844
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0062136000
_diffrn_orient_matrix_UB_12      -0.0551022000
_diffrn_orient_matrix_UB_13      0.0721608000
_diffrn_orient_matrix_UB_21      -0.1199968000
_diffrn_orient_matrix_UB_22      -0.0985546000
_diffrn_orient_matrix_UB_23      -0.0132646000
_diffrn_orient_matrix_UB_31      0.0485560000
_diffrn_orient_matrix_UB_32      -0.0636005000
_diffrn_orient_matrix_UB_33      -0.0420116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                717
_reflns_number_total             803
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.843
_refine_diff_density_min         -2.484
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0290(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+0.4875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.970(2) 0.057(4) Uani 0.36(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.924(2) 0.038(2) Uani 0.14(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80671(3) 0.01381(8) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22198(5) 0.02147(11) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03420(14) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0547(6) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0018(3) 0.0449(11) Uani 1 6 d S T P . .
O2 O 0.0460(4) 0.52300(18) 0.73649(19) 0.0392(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4475(3) 0.0134(4) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.51(4) 7_777 ?
Cs1A Cs1B 0.89(4) 7_777 ?
Cs1A O1 3.6566(12) 7_667 ?
Cs1A O1 3.6587(13) 1_665 ?
Cs1A O1 3.6586(13) 1_655 ?
Cs1A O1 3.6566(12) 7_677 ?
Cs1A O1 3.6566(12) 7_777 ?
Cs1A O1 3.6587(13) . ?
Cs1A O2 3.725(9) 1_655 ?
Cs1A O2 3.725(9) 2_775 ?
Cs1A O2 3.725(9) 3_665 ?
Cs1A O2 3.725(9) 2_665 ?
Cs1B Cs1A 0.89(4) 7_777 ?
Cs1B Cs1B 1.28(4) 7_777 ?
Cs1B Cl1 3.56(2) . ?
Cs1B O1 3.702(4) 7_677 ?
Cs1B O1 3.702(4) 7_777 ?
Cs1B O1 3.702(4) 7_667 ?
Cs1B O2 3.539(9) 3_565 ?
Cs1B O2 3.539(9) 1_655 ?
Cs1B O2 3.539(9) 2_775 ?
Cs1B O2 3.539(9) 1_665 ?
Cs1B O2 3.539(9) 3_665 ?
Cs1B O2 3.539(9) 2_665 ?
As1 Cs1A 3.896(6) 1_445 ?
As1 Cs1A 3.896(6) 1_455 ?
As1 Cs1A 4.103(8) 7_677 ?
As1 Cs1A 4.103(8) 7_777 ?
As1 Cs1B 3.779(6) 1_445 ?
As1 Cs1B 3.779(5) 1_455 ?
As1 O1 1.636(3) . ?
As1 O2 1.6793(19) 3_565 ?
As1 O2 1.6793(19) . ?
As1 O2 1.6793(19) 2_665 ?
Cu1 Cs1A 3.987(7) 7_676 ?
Cu1 Cs1B 3.849(7) 7_776 ?
Cu1 Cs1B 3.849(7) 7_666 ?
Cu1 Cs1B 3.849(7) 7_676 ?
Cu1 Cu2 2.9611(3) . ?
Cu1 Cu2 2.9611(3) 3_565 ?
Cu1 Cu2 2.9611(3) 2_665 ?
Cu1 O1 1.847(3) 1_554 ?
Cu1 O2 2.1051(19) 7_566 ?
Cu1 O2 2.1051(19) 9_666 ?
Cu1 O2 2.1052(19) 8_556 ?
Cu1 O3 1.892(2) . ?
Cu2 Cu1 2.9611(3) 7_566 ?
Cu2 O2 1.9998(16) 7_566 ?
Cu2 O2 1.9999(16) . ?
Cu2 O3 1.8767(5) . ?
Cu2 O3 1.8767(5) 7_566 ?
Cl1 Cs1A 3.940(18) 7_776 ?
Cl1 Cs1B 3.56(2) 7_776 ?
O1 Cs1A 3.6587(13) 1_455 ?
O1 Cs1A 3.6566(12) 7_677 ?
O1 Cs1A 3.6587(14) 1_445 ?
O1 Cs1A 3.6566(13) 7_667 ?
O1 Cs1A 3.6566(13) 7_777 ?
O1 Cs1B 3.702(4) 7_677 ?
O1 Cs1B 3.702(4) 7_667 ?
O1 Cs1B 3.707(4) 1_455 ?
O1 Cs1B 3.702(4) 7_777 ?
O1 Cu1 1.847(3) 1_556 ?
O2 Cs1A 3.725(9) 1_445 ?
O2 Cs1A 3.725(9) 1_455 ?
O2 Cs1B 3.539(9) 1_445 ?
O2 Cs1B 3.539(9) 1_455 ?
O2 Cu1 2.1051(19) 7_566 ?
O3 Cu2 1.8767(5) 3_565 ?
O3 Cu2 1.8767(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(3) 7_777 7_777 ?
Cs1A Cs1A O1 85.8(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.2(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.2(3) 7_777 7_677 ?
Cs1A Cs1A O1 85.8(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.2(3) 7_777 7_777 ?
Cs1A Cs1A O1 85.8(3) 7_777 . ?
Cs1A Cs1A O2 121.7(2) 7_777 2_775 ?
Cs1A Cs1A O2 121.7(2) 7_777 2_665 ?
Cs1A Cs1A O2 121.7(2) 7_777 3_665 ?
Cs1A Cs1A O2 121.7(2) 7_777 1_655 ?
Cs1B Cs1A O1 85.8(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.2(3) 7_777 7_677 ?
Cs1B Cs1A O1 85.8(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.2(3) 7_777 7_667 ?
Cs1B Cs1A O1 85.8(3) 7_777 . ?
Cs1B Cs1A O1 86.2(3) 7_777 7_777 ?
Cs1B Cs1A O2 121.7(2) 7_777 3_665 ?
Cs1B Cs1A O2 121.7(2) 7_777 2_775 ?
Cs1B Cs1A O2 121.7(2) 7_777 1_655 ?
Cs1B Cs1A O2 121.7(2) 7_777 2_665 ?
O1 Cs1A O1 119.58(6) 7_677 7_777 ?
O1 Cs1A O1 59.84(2) 7_777 1_655 ?
O1 Cs1A O1 59.84(2) 7_677 . ?
O1 Cs1A O1 119.57(6) 7_777 7_667 ?
O1 Cs1A O1 119.46(7) 1_655 . ?
O1 Cs1A O1 59.84(2) 7_677 1_665 ?
O1 Cs1A O1 172.0(6) 7_677 1_655 ?
O1 Cs1A O1 59.84(2) 7_777 1_665 ?
O1 Cs1A O1 59.84(2) 7_667 1_655 ?
O1 Cs1A O1 172.0(6) 7_667 1_665 ?
O1 Cs1A O1 59.84(2) 7_667 . ?
O1 Cs1A O1 119.46(7) 1_655 1_665 ?
O1 Cs1A O1 172.0(6) 7_777 . ?
O1 Cs1A O1 119.46(7) . 1_665 ?
O1 Cs1A O1 119.58(6) 7_677 7_667 ?
O1 Cs1A O2 43.30(7) 1_665 2_775 ?
O1 Cs1A O2 137.5(3) . 2_775 ?
O1 Cs1A O2 96.09(14) 1_655 2_665 ?
O1 Cs1A O2 88.11(13) 7_677 2_775 ?
O1 Cs1A O2 143.2(4) 7_777 2_665 ?
O1 Cs1A O2 143.2(4) 7_667 2_775 ?
O1 Cs1A O2 137.5(3) 1_665 2_665 ?
O1 Cs1A O2 88.11(13) 7_777 1_655 ?
O1 Cs1A O2 88.11(13) 7_677 2_665 ?
O1 Cs1A O2 43.30(7) 1_655 3_665 ?
O1 Cs1A O2 48.32(7) 7_667 2_665 ?
O1 Cs1A O2 137.5(3) . 3_665 ?
O1 Cs1A O2 43.30(7) . 2_665 ?
O1 Cs1A O2 96.09(14) 1_665 3_665 ?
O1 Cs1A O2 137.5(3) 1_665 1_655 ?
O1 Cs1A O2 43.30(7) 1_655 1_655 ?
O1 Cs1A O2 96.09(14) . 1_655 ?
O1 Cs1A O2 48.32(7) 7_777 2_775 ?
O1 Cs1A O2 143.2(4) 7_677 3_665 ?
O1 Cs1A O2 96.09(14) 1_655 2_775 ?
O1 Cs1A O2 48.32(7) 7_777 3_665 ?
O1 Cs1A O2 143.2(4) 7_677 1_655 ?
O1 Cs1A O2 88.11(13) 7_667 3_665 ?
O1 Cs1A O2 48.32(7) 7_667 1_655 ?
O2 Cs1A O2 42.89(13) 1_655 3_665 ?
O2 Cs1A O2 57.72(17) 3_665 2_775 ?
O2 Cs1A O2 94.9(3) 1_655 2_775 ?
O2 Cs1A O2 57.72(17) 1_655 2_665 ?
O2 Cs1A O2 94.9(3) 3_665 2_665 ?
O2 Cs1A O2 116.1(5) 2_665 2_775 ?
Cs1A Cs1B Cs1B 0.000(14) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(11) 7_777 . ?
Cs1A Cs1B O1 80.3(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.3(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.3(3) 7_777 7_667 ?
Cs1A Cs1B O2 116.4(3) 7_777 3_565 ?
Cs1A Cs1B O2 116.4(3) 7_777 2_665 ?
Cs1A Cs1B O2 116.4(3) 7_777 1_655 ?
Cs1A Cs1B O2 116.4(3) 7_777 3_665 ?
Cs1A Cs1B O2 116.4(3) 7_777 2_775 ?
Cs1A Cs1B O2 116.4(3) 7_777 1_665 ?
Cs1B Cs1B Cl1 180.0 7_777 . ?
Cs1B Cs1B O1 80.3(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.3(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.3(3) 7_777 7_677 ?
Cs1B Cs1B O2 116.4(3) 7_777 1_655 ?
Cs1B Cs1B O2 116.4(3) 7_777 1_665 ?
Cs1B Cs1B O2 116.4(3) 7_777 2_665 ?
Cs1B Cs1B O2 116.4(3) 7_777 2_775 ?
Cs1B Cs1B O2 116.4(3) 7_777 3_665 ?
Cs1B Cs1B O2 116.4(3) 7_777 3_565 ?
Cl1 Cs1B O1 99.7(3) . 7_677 ?
Cl1 Cs1B O1 99.7(3) . 7_777 ?
Cl1 Cs1B O1 99.7(3) . 7_667 ?
O1 Cs1B O1 117.23(18) 7_777 7_667 ?
O1 Cs1B O1 117.23(18) 7_677 7_667 ?
O1 Cs1B O1 117.23(18) 7_677 7_777 ?
O2 Cs1B Cl1 63.6(3) 2_665 . ?
O2 Cs1B Cl1 63.6(3) 3_665 . ?
O2 Cs1B Cl1 63.6(3) 1_665 . ?
O2 Cs1B Cl1 63.6(3) 3_565 . ?
O2 Cs1B Cl1 63.6(3) 1_655 . ?
O2 Cs1B Cl1 63.6(3) 2_775 . ?
O2 Cs1B O1 150.7(4) 1_655 7_677 ?
O2 Cs1B O1 150.7(4) 1_665 7_667 ?
O2 Cs1B O1 90.27(10) 3_665 7_667 ?
O2 Cs1B O1 150.7(4) 3_665 7_677 ?
O2 Cs1B O1 90.27(10) 1_665 7_777 ?
O2 Cs1B O1 90.27(9) 2_665 7_677 ?
O2 Cs1B O1 150.7(4) 2_775 7_667 ?
O2 Cs1B O1 90.27(9) 2_775 7_677 ?
O2 Cs1B O1 150.7(4) 3_565 7_777 ?
O2 Cs1B O1 49.27(5) 3_565 7_677 ?
O2 Cs1B O1 49.27(5) 1_655 7_667 ?
O2 Cs1B O1 49.27(5) 1_665 7_677 ?
O2 Cs1B O1 49.28(5) 2_665 7_667 ?
O2 Cs1B O1 90.27(10) 1_655 7_777 ?
O2 Cs1B O1 90.27(9) 3_565 7_667 ?
O2 Cs1B O1 49.27(5) 3_665 7_777 ?
O2 Cs1B O1 49.28(5) 2_775 7_777 ?
O2 Cs1B O1 150.7(4) 2_665 7_777 ?
O2 Cs1B O2 126.5(6) 1_655 1_665 ?
O2 Cs1B O2 101.8(4) 1_655 2_775 ?
O2 Cs1B O2 101.8(4) 1_655 3_565 ?
O2 Cs1B O2 61.07(19) 3_565 1_665 ?
O2 Cs1B O2 45.27(14) 2_665 3_565 ?
O2 Cs1B O2 61.07(19) 3_665 2_775 ?
O2 Cs1B O2 61.07(19) 1_655 2_665 ?
O2 Cs1B O2 126.5(6) 2_665 2_775 ?
O2 Cs1B O2 126.5(6) 3_665 3_565 ?
O2 Cs1B O2 101.8(4) 3_665 2_665 ?
O2 Cs1B O2 45.27(14) 1_655 3_665 ?
O2 Cs1B O2 101.8(4) 3_665 1_665 ?
O2 Cs1B O2 101.8(4) 2_775 3_565 ?
O2 Cs1B O2 101.8(4) 2_665 1_665 ?
O2 Cs1B O2 45.27(14) 2_775 1_665 ?
Cs1A As1 Cs1A 108.4(3) 1_455 . ?
Cs1A As1 Cs1A 104.83(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.83(3) . 7_677 ?
Cs1A As1 Cs1A 100.7(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.7(5) 1_455 7_677 ?
Cs1A As1 Cs1A 6.7(5) . 7_777 ?
Cs1A As1 Cs1A 104.83(3) 1_445 7_677 ?
Cs1A As1 Cs1A 108.4(3) . 1_445 ?
Cs1A As1 Cs1A 104.83(3) 1_445 7_777 ?
Cs1A As1 Cs1A 108.4(3) 1_455 1_445 ?
Cs1B As1 Cs1A 5.5(2) 1_445 1_445 ?
Cs1B As1 Cs1A 111.1(2) . 1_455 ?
Cs1B As1 Cs1A 111.1(2) 1_455 1_445 ?
Cs1B As1 Cs1A 111.1(2) 1_445 1_455 ?
Cs1B As1 Cs1A 12.1(5) . 7_777 ?
Cs1B As1 Cs1A 111.1(2) 1_455 . ?
Cs1B As1 Cs1A 5.5(2) 1_455 1_455 ?
Cs1B As1 Cs1A 5.5(2) . . ?
Cs1B As1 Cs1A 108.08(12) 1_455 7_777 ?
Cs1B As1 Cs1A 108.08(12) . 7_677 ?
Cs1B As1 Cs1A 108.08(12) 1_445 7_777 ?
Cs1B As1 Cs1A 108.08(12) 1_445 7_677 ?
Cs1B As1 Cs1A 111.1(2) . 1_445 ?
Cs1B As1 Cs1A 111.1(2) 1_445 . ?
Cs1B As1 Cs1A 12.1(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.5(3) 1_455 1_445 ?
Cs1B As1 Cs1B 113.5(3) 1_455 . ?
Cs1B As1 Cs1B 113.5(3) . 1_445 ?
O1 As1 Cs1A 62.8(2) . 7_777 ?
O1 As1 Cs1A 69.5(2) . . ?
O1 As1 Cs1A 69.5(2) . 1_455 ?
O1 As1 Cs1A 62.8(2) . 7_677 ?
O1 As1 Cs1A 69.5(2) . 1_445 ?
O1 As1 Cs1B 74.9(3) . 1_445 ?
O1 As1 Cs1B 74.9(3) . . ?
O1 As1 Cs1B 74.9(3) . 1_455 ?
O1 As1 O2 110.53(6) . . ?
O1 As1 O2 110.54(6) . 2_665 ?
O1 As1 O2 110.54(6) . 3_565 ?
O2 As1 Cs1A 71.62(13) 3_565 1_455 ?
O2 As1 Cs1A 75.17(12) . 7_677 ?
O2 As1 Cs1A 71.62(13) . 1_455 ?
O2 As1 Cs1A 180.0(3) 2_665 1_455 ?
O2 As1 Cs1A 173.3(2) 2_665 7_677 ?
O2 As1 Cs1A 180.0(2) . . ?
O2 As1 Cs1A 71.62(13) 2_665 . ?
O2 As1 Cs1A 71.62(13) 3_565 . ?
O2 As1 Cs1A 75.16(12) 3_565 7_677 ?
O2 As1 Cs1A 71.62(13) . 1_445 ?
O2 As1 Cs1A 71.62(13) 2_665 1_445 ?
O2 As1 Cs1A 75.17(13) 3_565 7_777 ?
O2 As1 Cs1A 75.17(13) 2_665 7_777 ?
O2 As1 Cs1A 180.0(2) 3_565 1_445 ?
O2 As1 Cs1A 173.3(2) . 7_777 ?
O2 As1 Cs1B 68.85(16) 2_665 1_445 ?
O2 As1 Cs1B 174.6(3) . . ?
O2 As1 Cs1B 68.85(16) . 1_445 ?
O2 As1 Cs1B 68.85(16) . 1_455 ?
O2 As1 Cs1B 68.85(16) 2_665 . ?
O2 As1 Cs1B 68.85(15) 3_565 1_455 ?
O2 As1 Cs1B 174.6(3) 3_565 1_445 ?
O2 As1 Cs1B 174.6(3) 2_665 1_455 ?
O2 As1 Cs1B 68.85(16) 3_565 . ?
O2 As1 O2 108.39(6) . 3_565 ?
O2 As1 O2 108.39(6) 3_565 2_665 ?
O2 As1 O2 108.39(6) . 2_665 ?
Cs1B Cu1 Cs1A 107.8(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 5.23(19) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.8(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 110.4(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 110.4(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 110.4(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.0(2) 3_565 7_676 ?
Cu2 Cu1 Cs1A 151.8(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.0(2) . 7_676 ?
Cu2 Cu1 Cs1B 87.6(3) . 7_676 ?
Cu2 Cu1 Cs1B 87.6(3) . 7_666 ?
Cu2 Cu1 Cs1B 146.6(3) . 7_776 ?
Cu2 Cu1 Cs1B 87.6(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 87.6(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 87.6(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 146.6(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 87.6(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 146.6(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.494(8) 3_565 . ?
Cu2 Cu1 Cu2 64.494(8) . 2_665 ?
Cu2 Cu1 Cu2 64.494(8) 3_565 2_665 ?
O1 Cu1 Cs1A 66.2(2) 1_554 7_676 ?
O1 Cu1 Cs1B 71.4(3) 1_554 7_666 ?
O1 Cu1 Cs1B 71.4(3) 1_554 7_776 ?
O1 Cu1 Cs1B 71.4(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.967(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.968(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.967(5) 1_554 . ?
O1 Cu1 O2 99.53(4) 1_554 8_556 ?
O1 Cu1 O2 99.53(4) 1_554 7_566 ?
O1 Cu1 O2 99.53(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.7(2) 8_556 7_676 ?
O2 Cu1 Cs1A 67.39(9) 7_566 7_676 ?
O2 Cu1 Cs1A 67.39(9) 9_666 7_676 ?
O2 Cu1 Cs1B 171.0(3) 9_666 7_666 ?
O2 Cu1 Cs1B 171.0(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.49(10) 7_566 7_676 ?
O2 Cu1 Cs1B 65.49(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.49(11) 8_556 7_776 ?
O2 Cu1 Cs1B 171.0(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.49(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.49(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.49(10) 9_666 7_676 ?
O2 Cu1 Cu2 99.99(4) 7_566 2_665 ?
O2 Cu1 Cu2 99.99(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.44(4) 7_566 . ?
O2 Cu1 Cu2 42.44(4) 8_556 2_665 ?
O2 Cu1 Cu2 99.99(4) 9_666 . ?
O2 Cu1 Cu2 42.44(4) 9_666 3_565 ?
O2 Cu1 Cu2 99.99(4) 8_556 . ?
O2 Cu1 Cu2 99.99(4) 7_566 3_565 ?
O2 Cu1 Cu2 99.99(4) 9_666 2_665 ?
O2 Cu1 O2 117.32(2) 7_566 8_556 ?
O2 Cu1 O2 117.32(2) 9_666 7_566 ?
O2 Cu1 O2 117.32(2) 9_666 8_556 ?
O3 Cu1 Cs1A 113.8(2) . 7_676 ?
O3 Cu1 Cs1B 108.6(3) . 7_676 ?
O3 Cu1 Cs1B 108.6(3) . 7_776 ?
O3 Cu1 Cs1B 108.6(3) . 7_666 ?
O3 Cu1 Cu2 38.033(5) . . ?
O3 Cu1 Cu2 38.033(5) . 2_665 ?
O3 Cu1 Cu2 38.033(5) . 3_565 ?
O3 Cu1 O2 80.47(4) . 7_566 ?
O3 Cu1 O2 80.47(4) . 9_666 ?
O3 Cu1 O2 80.47(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 . 7_566 ?
O2 Cu2 Cu1 45.26(6) . 7_566 ?
O2 Cu2 Cu1 134.74(6) 7_566 7_566 ?
O2 Cu2 Cu1 134.74(6) . . ?
O2 Cu2 Cu1 45.26(6) 7_566 . ?
O2 Cu2 O2 180.0 7_566 . ?
O3 Cu2 Cu1 141.60(6) . 7_566 ?
O3 Cu2 Cu1 141.60(6) 7_566 . ?
O3 Cu2 Cu1 38.40(6) 7_566 7_566 ?
O3 Cu2 Cu1 38.40(6) . . ?
O3 Cu2 O2 96.34(8) 7_566 7_566 ?
O3 Cu2 O2 83.66(8) 7_566 . ?
O3 Cu2 O2 96.33(8) . . ?
O3 Cu2 O2 83.66(8) . 7_566 ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1B 180.0 . 7_776 ?
Cs1A O1 Cs1A 8.0(6) 7_667 1_445 ?
Cs1A O1 Cs1A 119.58(7) 7_677 7_777 ?
Cs1A O1 Cs1A 119.58(7) 7_677 7_667 ?
Cs1A O1 Cs1A 120.16(3) 7_677 . ?
Cs1A O1 Cs1A 120.16(2) 7_667 . ?
Cs1A O1 Cs1A 119.58(6) 7_777 7_667 ?
Cs1A O1 Cs1A 8.0(6) 7_677 1_455 ?
Cs1A O1 Cs1A 119.46(8) 1_455 1_445 ?
Cs1A O1 Cs1A 120.16(3) 7_777 1_455 ?
Cs1A O1 Cs1A 8.0(6) 7_777 . ?
Cs1A O1 Cs1A 120.16(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.46(8) 1_455 . ?
Cs1A O1 Cs1A 120.16(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.16(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.46(7) 1_445 . ?
Cs1A O1 Cs1B 120.26(4) . 7_667 ?
Cs1A O1 Cs1B 120.26(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.74(11) 7_777 7_667 ?
Cs1A O1 Cs1B 120.18(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.9(2) 7_667 7_667 ?
Cs1A O1 Cs1B 5.9(2) 1_455 1_455 ?
Cs1A O1 Cs1B 120.26(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.55(12) . 1_455 ?
Cs1A O1 Cs1B 13.9(6) . 7_777 ?
Cs1A O1 Cs1B 118.74(12) 7_677 7_777 ?
Cs1A O1 Cs1B 118.74(12) 7_677 7_667 ?
Cs1A O1 Cs1B 5.9(2) 7_777 7_777 ?
Cs1A O1 Cs1B 120.26(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.74(11) 7_667 7_777 ?
Cs1A O1 Cs1B 13.9(6) 1_445 7_667 ?
Cs1A O1 Cs1B 5.9(2) 7_677 7_677 ?
Cs1A O1 Cs1B 13.9(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.74(12) 7_777 7_677 ?
Cs1A O1 Cs1B 120.18(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.74(12) 7_667 7_677 ?
Cs1A O1 Cs1B 118.55(12) 1_445 1_455 ?
Cs1A O1 Cs1B 13.9(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.26(4) 1_445 7_677 ?
Cs1A O1 Cs1B 120.26(4) . 7_677 ?
Cs1B O1 Cs1B 117.23(19) 7_677 7_667 ?
Cs1B O1 Cs1B 120.98(7) 7_667 1_455 ?
Cs1B O1 Cs1B 19.8(6) 7_677 1_455 ?
Cs1B O1 Cs1B 117.23(18) 7_777 7_667 ?
Cs1B O1 Cs1B 120.98(7) 7_777 1_455 ?
Cs1B O1 Cs1B 117.23(19) 7_677 7_777 ?
As1 O1 Cs1A 85.8(3) . 1_445 ?
As1 O1 Cs1A 85.8(3) . 1_455 ?
As1 O1 Cs1A 85.8(3) . . ?
As1 O1 Cs1A 93.8(3) . 7_777 ?
As1 O1 Cs1A 93.8(3) . 7_677 ?
As1 O1 Cs1A 93.8(3) . 7_667 ?
As1 O1 Cs1B 79.9(3) . 1_455 ?
As1 O1 Cs1B 99.7(3) . 7_777 ?
As1 O1 Cs1B 99.7(3) . 7_677 ?
As1 O1 Cs1B 99.7(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 94.2(3) 1_556 . ?
Cu1 O1 Cs1A 94.2(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.2(3) 1_556 7_677 ?
Cu1 O1 Cs1A 94.2(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.2(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.2(3) 1_556 7_777 ?
Cu1 O1 Cs1B 100.1(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.3(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.3(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.3(3) 1_556 7_667 ?
Cs1A O2 Cs1A 116.1(5) 1_445 1_455 ?
Cs1B O2 Cs1A 5.3(2) 1_445 1_445 ?
Cs1B O2 Cs1A 121.3(5) 1_455 1_445 ?
Cs1B O2 Cs1A 121.3(5) 1_445 1_455 ?
Cs1B O2 Cs1A 5.3(2) 1_455 1_455 ?
Cs1B O2 Cs1B 126.5(6) 1_445 1_455 ?
As1 O2 Cs1A 83.05(9) . 1_455 ?
As1 O2 Cs1A 83.05(9) . 1_445 ?
As1 O2 Cs1B 84.88(12) . 1_455 ?
As1 O2 Cs1B 84.88(11) . 1_445 ?
As1 O2 Cu1 149.94(9) . 7_566 ?
As1 O2 Cu2 117.77(10) . . ?
Cu1 O2 Cs1A 81.17(4) 7_566 1_445 ?
Cu1 O2 Cs1A 81.17(4) 7_566 1_455 ?
Cu1 O2 Cs1B 81.74(5) 7_566 1_455 ?
Cu1 O2 Cs1B 81.74(5) 7_566 1_445 ?
Cu2 O2 Cs1A 120.8(2) . 1_445 ?
Cu2 O2 Cs1A 120.8(2) . 1_455 ?
Cu2 O2 Cs1B 115.6(3) . 1_445 ?
Cu2 O2 Cs1B 115.6(3) . 1_455 ?
Cu2 O2 Cu1 92.29(7) . 7_566 ?
Cu2 O3 Cu1 103.57(6) 2_665 . ?
Cu2 O3 Cu1 103.57(6) 3_565 . ?
Cu2 O3 Cu1 103.57(6) . . ?
Cu2 O3 Cu2 114.67(5) 3_565 . ?
Cu2 O3 Cu2 114.67(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.67(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A 5.9(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -111.53(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 117.4(4) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1A -117.4(4) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.99(19) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.9(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B 122.4(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.53(19) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.99(19) 1_455 . . 1_455 ?
Cs1A As1 O2 Cs1B -122.4(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cu1 -58.7(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -52.82(19) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.7(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.3(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.3(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.18(19) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O2 Cs1A -4.99(19) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A -122.4(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A 122.4(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.99(19) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1B 127.4(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -127.4(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cu1 -63.7(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.7(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.3(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.3(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.0 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 112.11(9) . . . 3_565 ?
Cu1 Cu2 O3 Cu2 67.89(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 -112.11(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 -67.89(9) 7_566 . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A -58.7(2) . . . 1_445 ?
O1 As1 O2 Cs1A 58.7(2) . . . 1_455 ?
O1 As1 O2 Cs1B -63.7(3) . . . 1_445 ?
O1 As1 O2 Cs1B 63.7(3) . . . 1_455 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.0 . . . . ?
O2 As1 O1 Cs1A -60.000(3) . . . 7_677 ?
O2 As1 O1 Cs1A -60.001(1) 3_565 . . . ?
O2 As1 O1 Cs1A -60.001(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 59.999(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 179.999(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 179.999(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 59.999(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(2) . . . 1_455 ?
O2 As1 O1 Cs1B 179.999(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 59.999(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -60.001(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 59.999(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O2 Cs1A 62.6(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A 180.0(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A -62.6(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1A -180.0(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -57.6(3) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 57.6(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -175.0(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 175.0(3) 3_565 . . 1_445 ?
O2 As1 O2 Cu1 -121.28(7) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.28(7) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.72(7) 2_665 . . . ?
O2 As1 O2 Cu2 58.72(7) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.0 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -119.999(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.0 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.000(0) 8_556 . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu2 112.11(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.89(9) . . . 2_665 ?
O2 Cu2 O3 Cu2 -67.89(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.11(9) 7_566 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.062
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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_aver-ascscl-t-rep_02_390_00
_database_code_depnum_ccdc_archive 'CCDC 2480037'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Cl1 Cs1 Cu5 O10'
_chemical_formula_sum            'As2 Cl Cs Cu5 O10'
_chemical_formula_weight         795.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Cl1 Cu5 As2 O10'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.3198(2)
_cell_length_b                   6.3198(2)
_cell_length_c                   8.3906(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     290.22(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8903
_cell_measurement_temperature    390(1)
_cell_measurement_theta_max      41.5670
_cell_measurement_theta_min      2.4080
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    18.029
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    4.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0307
-2 7 6 0.0448
-8 6 5 0.0397
-7 -1 0 0.0392
-4 -5 -3 0.0470
-2 -6 -5 0.0476
5 -7 -6 0.0488
4 -6 8 0.0392
7 -8 0 0.0349
5 -5 -9 0.0554
1 1 -12 0.0502
-1 -1 12 0.0493
-4 7 -8 0.0439
-6 8 -3 0.0457
-1 -7 3 0.0373
2 -8 0 0.0407
-4 -3 6 0.0475
5 2 -7 0.0450
0 7 -3 0.0481
-3 9 1 0.0472
5 0 9 0.0403
-7 3 -7 0.0397
-3 -1 -10 0.0481

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0001 0.0003 0.0007 0.0062 -0.1200 0.0486
-1.7116 7.3792 5.8945 0.0082 -0.6004 -0.7996
-7.6913 5.8440 5.1231 -0.0000 0.2786 -0.9604
-7.0574 -1.1728 -0.4105 -0.0088 0.9679 -0.2513
-3.9909 -4.5625 -3.2820 -0.0102 0.9723 0.2337
-1.9717 -5.9412 -4.5053 -0.0100 0.8822 0.4709
4.8183 -7.4849 -6.2003 -0.0051 0.2422 0.9702
4.1483 -6.2537 8.2818 0.9678 0.0088 0.2514
6.8691 -8.3456 -0.2790 0.4823 0.0023 0.8760
4.8888 -4.6321 -9.3026 -0.3857 -0.0063 0.9226
0.7997 0.6987 -11.6615 -0.8750 -0.0099 0.4841
-0.5688 -0.9784 11.6464 0.8907 0.0100 -0.4544
-4.4887 6.5926 -7.7476 -0.9501 -0.0085 -0.3119
-6.4028 8.2296 -2.8755 -0.7006 -0.0049 -0.7135
-0.8538 -6.9535 3.2649 0.6134 0.7446 0.2633
1.8564 -8.4725 0.3335 0.5024 0.6081 0.6147
-4.2669 -3.2116 6.3805 0.6109 0.7438 -0.2712
5.2574 1.5384 -7.0996 -0.5644 -0.6882 0.4559
0.4102 7.2826 -2.8104 -0.6015 -0.7299 -0.3249
-3.2536 8.7575 1.3348 -0.4063 -0.4907 -0.7708
4.7789 -0.1839 9.3938 0.7176 -0.6800 -0.1504
-7.3499 3.1471 -6.6372 -0.6979 0.6598 -0.2787
-3.4183 -1.0887 -10.0467 -0.6861 0.6509 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.841
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      390(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 107.00   0.50    2.00    --   34.15  77.00 -60.00  190
  2  ω      5.00  42.00   0.50    2.00    --   34.15  91.00 -26.28   74
  3  ω     19.00 107.00   0.50    2.00    --   34.15  57.00  60.00  176
  4  ω     42.00 107.00   0.50    2.00    --   34.15 178.00-150.00  130
  5  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00  60.00  134
  6  ω     39.00 107.00   0.50    2.00    --   34.15-178.00 -90.00  136
  7  ω      4.00  34.00   0.50    2.00    --   34.15  94.00  68.33   60
  8  ω    -40.00  27.00   0.50    2.00    --   34.15 -19.00 120.00  134
  9  ω    -23.00  67.00   0.50    2.00    --   34.15 -99.00-120.00  180
 10  ω    -90.00 -19.00   0.50    2.00    --  -35.40 137.00-113.22  142
 11  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00   0.00  174
 12  ω   -107.00 -20.00   0.50    2.00    --  -35.40 -57.00  60.00  174
 13  ω    -88.00 -18.00   0.50    2.00    --  -35.40 135.00 118.14  140
 14  ω     12.00 107.00   0.50    2.00    --   34.15  77.00-180.00  190
 15  ω    -89.00 -19.00   0.50    2.00    --  -35.40 136.00 -60.04  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0062027000
_diffrn_orient_matrix_UB_12      -0.0550928000
_diffrn_orient_matrix_UB_13      0.0721555000
_diffrn_orient_matrix_UB_21      -0.1199852000
_diffrn_orient_matrix_UB_22      -0.0985887000
_diffrn_orient_matrix_UB_23      -0.0132833000
_diffrn_orient_matrix_UB_31      0.0486164000
_diffrn_orient_matrix_UB_32      -0.0635499000
_diffrn_orient_matrix_UB_33      -0.0419832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                714
_reflns_number_total             804
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.664
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0282(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.088
_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)+(0.0174P)²+0.4579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_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
Cs1A Cs 1.0000 1.0000 0.971(2) 0.056(3) Uani 0.34(3) 6 d S T P . .
Cs1B Cs 1.0000 1.0000 0.926(3) 0.040(2) Uani 0.16(3) 6 d S T P . .
As1 As 0.3333 0.6667 0.80668(3) 0.01343(7) Uani 1 6 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22199(5) 0.02091(10) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.03393(14) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0532(5) Uani 1 12 d S T P . .
O1 O 0.3333 0.6667 1.0020(3) 0.0438(11) Uani 1 6 d S T P . .
O2 O 0.0460(3) 0.52299(17) 0.73643(18) 0.0388(6) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4474(2) 0.0132(3) Uani 1 6 d S T P . .


_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
Cs1A Cs1A 0.48(3) 7_777 ?
Cs1A Cs1B 0.86(4) 7_777 ?
Cs1A O1 3.6557(11) 7_667 ?
Cs1A O1 3.6579(13) 1_665 ?
Cs1A O1 3.6579(13) 1_655 ?
Cs1A O1 3.6556(11) 7_677 ?
Cs1A O1 3.6557(11) 7_777 ?
Cs1A O1 3.6579(13) . ?
Cs1A O2 3.732(9) 3_565 ?
Cs1A O2 3.732(9) 2_665 ?
Cs1A O2 3.732(9) 1_655 ?
Cs1A O2 3.732(9) 2_775 ?
Cs1B Cs1A 0.86(4) 7_777 ?
Cs1B Cs1B 1.24(4) 7_777 ?
Cs1B Cl1 3.58(2) . ?
Cs1B O1 3.698(4) 7_677 ?
Cs1B O1 3.698(4) 7_777 ?
Cs1B O1 3.698(4) 7_667 ?
Cs1B O2 3.548(10) 3_665 ?
Cs1B O2 3.548(10) 3_565 ?
Cs1B O2 3.548(10) 2_665 ?
Cs1B O2 3.548(10) 1_665 ?
Cs1B O2 3.548(10) 1_655 ?
Cs1B O2 3.548(10) 2_775 ?
As1 Cs1A 3.901(6) 1_445 ?
As1 Cs1A 3.901(6) 1_455 ?
As1 Cs1A 4.097(8) 7_677 ?
As1 Cs1A 4.097(8) 7_777 ?
As1 Cs1B 3.784(6) 1_445 ?
As1 Cs1B 3.784(6) 1_455 ?
As1 O1 1.639(3) . ?
As1 O2 1.6796(19) 3_565 ?
As1 O2 1.6796(19) . ?
As1 O2 1.6796(19) 2_665 ?
Cu1 Cs1A 3.993(7) 7_676 ?
Cu1 Cs1B 3.855(7) 7_776 ?
Cu1 Cs1B 3.855(7) 7_666 ?
Cu1 Cs1B 3.855(7) 7_676 ?
Cu1 Cu2 2.9613(3) . ?
Cu1 Cu2 2.9613(3) 3_565 ?
Cu1 Cu2 2.9613(3) 2_665 ?
Cu1 O1 1.846(3) 1_554 ?
Cu1 O2 2.1051(19) 7_566 ?
Cu1 O2 2.1051(19) 9_666 ?
Cu1 O2 2.1051(19) 8_556 ?
Cu1 O3 1.891(2) . ?
Cu2 Cu1 2.9613(3) 7_566 ?
Cu2 O2 1.9997(15) 7_566 ?
Cu2 O2 1.9997(15) . ?
Cu2 O3 1.8771(5) . ?
Cu2 O3 1.8770(5) 7_566 ?
Cl1 Cs1A 3.954(17) 7_776 ?
Cl1 Cs1B 3.58(2) 7_776 ?
O1 Cs1A 3.6579(13) 1_455 ?
O1 Cs1A 3.6557(11) 7_677 ?
O1 Cs1A 3.6579(14) 1_445 ?
O1 Cs1A 3.6557(12) 7_667 ?
O1 Cs1A 3.6557(12) 7_777 ?
O1 Cs1B 3.698(4) 7_677 ?
O1 Cs1B 3.698(4) 7_667 ?
O1 Cs1B 3.704(4) 1_455 ?
O1 Cs1B 3.698(4) 7_777 ?
O1 Cu1 1.846(3) 1_556 ?
O2 Cs1A 3.732(9) 1_455 ?
O2 Cs1A 3.732(9) 1_445 ?
O2 Cs1B 3.548(10) 1_455 ?
O2 Cs1B 3.548(10) 1_445 ?
O2 Cu1 2.1051(19) 7_566 ?
O3 Cu2 1.8771(5) 3_565 ?
O3 Cu2 1.8771(5) 2_665 ?

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
Cs1A Cs1A Cs1B 0.00(3) 7_777 7_777 ?
Cs1A Cs1A O1 85.9(3) 7_777 1_655 ?
Cs1A Cs1A O1 86.5(3) 7_777 7_667 ?
Cs1A Cs1A O1 86.5(3) 7_777 7_677 ?
Cs1A Cs1A O1 85.9(3) 7_777 1_665 ?
Cs1A Cs1A O1 86.5(3) 7_777 7_777 ?
Cs1A Cs1A O1 85.9(3) 7_777 . ?
Cs1A Cs1A O2 121.9(2) 7_777 2_665 ?
Cs1A Cs1A O2 121.9(2) 7_777 2_775 ?
Cs1A Cs1A O2 121.9(2) 7_777 1_655 ?
Cs1A Cs1A O2 121.9(2) 7_777 3_565 ?
Cs1B Cs1A O1 85.9(3) 7_777 1_665 ?
Cs1B Cs1A O1 86.5(3) 7_777 7_677 ?
Cs1B Cs1A O1 85.9(3) 7_777 1_655 ?
Cs1B Cs1A O1 86.5(3) 7_777 7_667 ?
Cs1B Cs1A O1 85.9(3) 7_777 . ?
Cs1B Cs1A O1 86.5(3) 7_777 7_777 ?
Cs1B Cs1A O2 121.9(2) 7_777 1_655 ?
Cs1B Cs1A O2 121.9(2) 7_777 2_665 ?
Cs1B Cs1A O2 121.9(2) 7_777 3_565 ?
Cs1B Cs1A O2 121.9(2) 7_777 2_775 ?
O1 Cs1A O1 119.63(6) 7_677 7_777 ?
O1 Cs1A O1 59.86(2) 7_777 1_655 ?
O1 Cs1A O1 59.86(2) 7_677 . ?
O1 Cs1A O1 119.62(6) 7_777 7_667 ?
O1 Cs1A O1 119.51(7) 1_655 . ?
O1 Cs1A O1 59.86(2) 7_677 1_665 ?
O1 Cs1A O1 172.4(5) 7_677 1_655 ?
O1 Cs1A O1 59.86(2) 7_777 1_665 ?
O1 Cs1A O1 59.86(2) 7_667 1_655 ?
O1 Cs1A O1 172.4(5) 7_667 1_665 ?
O1 Cs1A O1 59.86(2) 7_667 . ?
O1 Cs1A O1 119.51(7) 1_655 1_665 ?
O1 Cs1A O1 172.4(5) 7_777 . ?
O1 Cs1A O1 119.51(7) . 1_665 ?
O1 Cs1A O1 119.63(6) 7_677 7_667 ?
O1 Cs1A O2 137.3(3) 1_665 2_665 ?
O1 Cs1A O2 43.30(7) . 2_665 ?
O1 Cs1A O2 96.00(14) 1_655 2_775 ?
O1 Cs1A O2 88.01(13) 7_677 2_665 ?
O1 Cs1A O2 48.26(7) 7_777 2_775 ?
O1 Cs1A O2 48.26(7) 7_667 2_665 ?
O1 Cs1A O2 43.30(7) 1_665 2_775 ?
O1 Cs1A O2 142.9(4) 7_777 3_565 ?
O1 Cs1A O2 88.01(13) 7_677 2_775 ?
O1 Cs1A O2 43.30(7) 1_655 1_655 ?
O1 Cs1A O2 142.9(4) 7_667 2_775 ?
O1 Cs1A O2 96.00(14) . 1_655 ?
O1 Cs1A O2 137.3(3) . 2_775 ?
O1 Cs1A O2 137.3(3) 1_665 1_655 ?
O1 Cs1A O2 96.00(14) 1_665 3_565 ?
O1 Cs1A O2 137.3(3) 1_655 3_565 ?
O1 Cs1A O2 43.30(7) . 3_565 ?
O1 Cs1A O2 142.9(4) 7_777 2_665 ?
O1 Cs1A O2 142.9(4) 7_677 1_655 ?
O1 Cs1A O2 96.00(14) 1_655 2_665 ?
O1 Cs1A O2 88.01(13) 7_777 1_655 ?
O1 Cs1A O2 48.26(7) 7_677 3_565 ?
O1 Cs1A O2 48.26(7) 7_667 1_655 ?
O1 Cs1A O2 88.01(13) 7_667 3_565 ?
O2 Cs1A O2 94.7(3) 3_565 1_655 ?
O2 Cs1A O2 57.60(17) 1_655 2_665 ?
O2 Cs1A O2 42.81(12) 3_565 2_665 ?
O2 Cs1A O2 94.7(3) 3_565 2_775 ?
O2 Cs1A O2 94.7(3) 1_655 2_775 ?
O2 Cs1A O2 115.7(5) 2_775 2_665 ?
Cs1A Cs1B Cs1B 0.000(14) 7_777 7_777 ?
Cs1A Cs1B Cl1 180.000(11) 7_777 . ?
Cs1A Cs1B O1 80.6(3) 7_777 7_677 ?
Cs1A Cs1B O1 80.6(3) 7_777 7_777 ?
Cs1A Cs1B O1 80.6(3) 7_777 7_667 ?
Cs1A Cs1B O2 116.7(3) 7_777 3_665 ?
Cs1A Cs1B O2 116.7(3) 7_777 2_775 ?
Cs1A Cs1B O2 116.7(3) 7_777 3_565 ?
Cs1A Cs1B O2 116.7(3) 7_777 1_655 ?
Cs1A Cs1B O2 116.7(3) 7_777 2_665 ?
Cs1A Cs1B O2 116.7(3) 7_777 1_665 ?
Cs1B Cs1B Cl1 180.0 7_777 . ?
Cs1B Cs1B O1 80.6(3) 7_777 7_777 ?
Cs1B Cs1B O1 80.6(3) 7_777 7_667 ?
Cs1B Cs1B O1 80.6(3) 7_777 7_677 ?
Cs1B Cs1B O2 116.7(3) 7_777 3_565 ?
Cs1B Cs1B O2 116.7(3) 7_777 1_665 ?
Cs1B Cs1B O2 116.7(3) 7_777 2_775 ?
Cs1B Cs1B O2 116.7(3) 7_777 2_665 ?
Cs1B Cs1B O2 116.7(3) 7_777 1_655 ?
Cs1B Cs1B O2 116.7(3) 7_777 3_665 ?
Cl1 Cs1B O1 99.4(3) . 7_677 ?
Cl1 Cs1B O1 99.4(3) . 7_777 ?
Cl1 Cs1B O1 99.4(3) . 7_667 ?
O1 Cs1B O1 117.41(18) 7_777 7_667 ?
O1 Cs1B O1 117.41(18) 7_677 7_667 ?
O1 Cs1B O1 117.41(18) 7_677 7_777 ?
O2 Cs1B Cl1 63.3(3) 2_775 . ?
O2 Cs1B Cl1 63.3(3) 1_655 . ?
O2 Cs1B Cl1 63.3(3) 1_665 . ?
O2 Cs1B Cl1 63.3(3) 3_665 . ?
O2 Cs1B Cl1 63.3(3) 3_565 . ?
O2 Cs1B Cl1 63.3(3) 2_665 . ?
O2 Cs1B O1 49.23(5) 3_565 7_677 ?
O2 Cs1B O1 150.4(4) 1_665 7_667 ?
O2 Cs1B O1 49.23(5) 1_655 7_667 ?
O2 Cs1B O1 150.4(4) 1_655 7_677 ?
O2 Cs1B O1 90.18(10) 1_665 7_777 ?
O2 Cs1B O1 90.18(10) 2_775 7_677 ?
O2 Cs1B O1 49.23(5) 2_665 7_667 ?
O2 Cs1B O1 90.18(10) 2_665 7_677 ?
O2 Cs1B O1 49.23(5) 3_665 7_777 ?
O2 Cs1B O1 150.4(4) 3_665 7_677 ?
O2 Cs1B O1 90.18(10) 3_565 7_667 ?
O2 Cs1B O1 49.23(5) 1_665 7_677 ?
O2 Cs1B O1 150.4(4) 2_775 7_667 ?
O2 Cs1B O1 150.4(4) 3_565 7_777 ?
O2 Cs1B O1 90.17(10) 3_665 7_667 ?
O2 Cs1B O1 90.17(10) 1_655 7_777 ?
O2 Cs1B O1 150.4(4) 2_665 7_777 ?
O2 Cs1B O1 49.23(5) 2_775 7_777 ?
O2 Cs1B O2 60.9(2) 3_565 1_665 ?
O2 Cs1B O2 45.15(15) 3_565 2_665 ?
O2 Cs1B O2 125.9(6) 3_565 3_665 ?
O2 Cs1B O2 101.4(4) 3_665 1_665 ?
O2 Cs1B O2 60.9(2) 2_775 3_665 ?
O2 Cs1B O2 60.9(2) 1_655 2_665 ?
O2 Cs1B O2 101.4(4) 3_565 2_775 ?
O2 Cs1B O2 125.9(6) 2_775 2_665 ?
O2 Cs1B O2 45.15(15) 1_655 3_665 ?
O2 Cs1B O2 101.4(4) 1_655 2_775 ?
O2 Cs1B O2 101.4(4) 3_565 1_655 ?
O2 Cs1B O2 125.9(6) 1_655 1_665 ?
O2 Cs1B O2 101.4(4) 2_665 3_665 ?
O2 Cs1B O2 45.15(15) 2_775 1_665 ?
O2 Cs1B O2 101.4(4) 2_665 1_665 ?
Cs1A As1 Cs1A 108.2(3) 1_455 . ?
Cs1A As1 Cs1A 104.80(3) 1_455 7_777 ?
Cs1A As1 Cs1A 104.80(3) . 7_677 ?
Cs1A As1 Cs1A 100.9(3) 7_677 7_777 ?
Cs1A As1 Cs1A 6.3(5) 1_455 7_677 ?
Cs1A As1 Cs1A 6.3(5) . 7_777 ?
Cs1A As1 Cs1A 104.80(2) 1_445 7_677 ?
Cs1A As1 Cs1A 108.2(3) . 1_445 ?
Cs1A As1 Cs1A 104.80(3) 1_445 7_777 ?
Cs1A As1 Cs1A 108.2(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.9(3) . 1_445 ?
Cs1B As1 Cs1A 110.9(3) 1_445 1_455 ?
Cs1B As1 Cs1A 110.9(3) 1_455 1_445 ?
Cs1B As1 Cs1A 110.9(3) . 1_455 ?
Cs1B As1 Cs1A 107.98(12) 1_445 7_777 ?
Cs1B As1 Cs1A 110.9(3) 1_455 . ?
Cs1B As1 Cs1A 5.3(2) 1_455 1_455 ?
Cs1B As1 Cs1A 110.9(3) 1_445 . ?
Cs1B As1 Cs1A 107.98(12) 1_455 7_777 ?
Cs1B As1 Cs1A 107.98(12) 1_445 7_677 ?
Cs1B As1 Cs1A 11.7(5) . 7_777 ?
Cs1B As1 Cs1A 107.98(12) . 7_677 ?
Cs1B As1 Cs1A 5.3(2) 1_445 1_445 ?
Cs1B As1 Cs1A 5.3(2) . . ?
Cs1B As1 Cs1A 11.7(5) 1_455 7_677 ?
Cs1B As1 Cs1B 113.2(3) 1_455 . ?
Cs1B As1 Cs1B 113.2(3) 1_455 1_445 ?
Cs1B As1 Cs1B 113.2(3) 1_445 . ?
O1 As1 Cs1A 62.9(2) . 7_777 ?
O1 As1 Cs1A 69.3(2) . . ?
O1 As1 Cs1A 69.3(2) . 1_455 ?
O1 As1 Cs1A 62.9(2) . 7_677 ?
O1 As1 Cs1A 69.3(2) . 1_445 ?
O1 As1 Cs1B 74.6(3) . . ?
O1 As1 Cs1B 74.6(3) . 1_445 ?
O1 As1 Cs1B 74.6(3) . 1_455 ?
O1 As1 O2 110.54(6) . . ?
O1 As1 O2 110.54(5) . 2_665 ?
O1 As1 O2 110.54(6) . 3_565 ?
O2 As1 Cs1A 71.72(13) 3_565 1_455 ?
O2 As1 Cs1A 75.09(12) . 7_677 ?
O2 As1 Cs1A 71.72(13) . 1_455 ?
O2 As1 Cs1A 179.8(2) 2_665 1_455 ?
O2 As1 Cs1A 173.5(2) 2_665 7_677 ?
O2 As1 Cs1A 179.8(2) . . ?
O2 As1 Cs1A 71.72(13) 2_665 . ?
O2 As1 Cs1A 71.72(13) 3_565 . ?
O2 As1 Cs1A 75.09(12) 3_565 7_677 ?
O2 As1 Cs1A 71.72(13) . 1_445 ?
O2 As1 Cs1A 71.72(13) 2_665 1_445 ?
O2 As1 Cs1A 75.09(13) 3_565 7_777 ?
O2 As1 Cs1A 75.09(13) 2_665 7_777 ?
O2 As1 Cs1A 179.8(2) 3_565 1_445 ?
O2 As1 Cs1A 173.5(2) . 7_777 ?
O2 As1 Cs1B 69.00(16) 2_665 . ?
O2 As1 Cs1B 69.00(16) . 1_445 ?
O2 As1 Cs1B 174.8(3) . . ?
O2 As1 Cs1B 69.00(16) . 1_455 ?
O2 As1 Cs1B 69.00(16) 2_665 1_445 ?
O2 As1 Cs1B 69.00(16) 3_565 1_455 ?
O2 As1 Cs1B 69.00(17) 3_565 . ?
O2 As1 Cs1B 174.8(3) 2_665 1_455 ?
O2 As1 Cs1B 174.8(3) 3_565 1_445 ?
O2 As1 O2 108.38(6) . 3_565 ?
O2 As1 O2 108.38(6) 3_565 2_665 ?
O2 As1 O2 108.38(6) . 2_665 ?
Cs1B Cu1 Cs1A 107.5(3) 7_666 7_676 ?
Cs1B Cu1 Cs1A 5.12(19) 7_676 7_676 ?
Cs1B Cu1 Cs1A 107.5(3) 7_776 7_676 ?
Cs1B Cu1 Cs1B 110.1(3) 7_676 7_776 ?
Cs1B Cu1 Cs1B 110.1(3) 7_666 7_776 ?
Cs1B Cu1 Cs1B 110.1(3) 7_676 7_666 ?
Cu2 Cu1 Cs1A 92.19(19) 3_565 7_676 ?
Cu2 Cu1 Cs1A 152.0(2) 2_665 7_676 ?
Cu2 Cu1 Cs1A 92.19(19) . 7_676 ?
Cu2 Cu1 Cs1B 87.9(3) . 7_676 ?
Cu2 Cu1 Cs1B 87.9(3) . 7_666 ?
Cu2 Cu1 Cs1B 146.9(3) . 7_776 ?
Cu2 Cu1 Cs1B 87.9(3) 3_565 7_776 ?
Cu2 Cu1 Cs1B 87.9(3) 3_565 7_676 ?
Cu2 Cu1 Cs1B 87.9(3) 2_665 7_666 ?
Cu2 Cu1 Cs1B 146.9(3) 3_565 7_666 ?
Cu2 Cu1 Cs1B 87.9(3) 2_665 7_776 ?
Cu2 Cu1 Cs1B 146.9(3) 2_665 7_676 ?
Cu2 Cu1 Cu2 64.488(7) 3_565 . ?
Cu2 Cu1 Cu2 64.488(7) . 2_665 ?
Cu2 Cu1 Cu2 64.488(8) 3_565 2_665 ?
O1 Cu1 Cs1A 66.0(2) 1_554 7_676 ?
O1 Cu1 Cs1B 71.2(3) 1_554 7_666 ?
O1 Cu1 Cs1B 71.2(3) 1_554 7_776 ?
O1 Cu1 Cs1B 71.2(3) 1_554 7_676 ?
O1 Cu1 Cu2 141.970(5) 1_554 3_565 ?
O1 Cu1 Cu2 141.971(5) 1_554 2_665 ?
O1 Cu1 Cu2 141.970(5) 1_554 . ?
O1 Cu1 O2 99.54(4) 1_554 8_556 ?
O1 Cu1 O2 99.54(4) 1_554 7_566 ?
O1 Cu1 O2 99.54(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 165.6(2) 8_556 7_676 ?
O2 Cu1 Cs1A 67.46(9) 7_566 7_676 ?
O2 Cu1 Cs1A 67.46(9) 9_666 7_676 ?
O2 Cu1 Cs1B 170.7(3) 9_666 7_666 ?
O2 Cu1 Cs1B 170.7(3) 7_566 7_776 ?
O2 Cu1 Cs1B 65.59(11) 7_566 7_676 ?
O2 Cu1 Cs1B 65.59(11) 9_666 7_776 ?
O2 Cu1 Cs1B 65.60(11) 8_556 7_776 ?
O2 Cu1 Cs1B 170.7(3) 8_556 7_676 ?
O2 Cu1 Cs1B 65.59(11) 8_556 7_666 ?
O2 Cu1 Cs1B 65.60(11) 7_566 7_666 ?
O2 Cu1 Cs1B 65.60(11) 9_666 7_676 ?
O2 Cu1 Cu2 99.98(4) 7_566 2_665 ?
O2 Cu1 Cu2 99.98(4) 8_556 3_565 ?
O2 Cu1 Cu2 42.43(4) 7_566 . ?
O2 Cu1 Cu2 42.43(4) 8_556 2_665 ?
O2 Cu1 Cu2 99.98(4) 9_666 . ?
O2 Cu1 Cu2 42.43(4) 9_666 3_565 ?
O2 Cu1 Cu2 99.98(4) 8_556 . ?
O2 Cu1 Cu2 99.98(4) 7_566 3_565 ?
O2 Cu1 Cu2 99.98(4) 9_666 2_665 ?
O2 Cu1 O2 117.31(2) 7_566 8_556 ?
O2 Cu1 O2 117.31(2) 9_666 7_566 ?
O2 Cu1 O2 117.31(2) 9_666 8_556 ?
O3 Cu1 Cs1A 114.0(2) . 7_676 ?
O3 Cu1 Cs1B 108.8(3) . 7_676 ?
O3 Cu1 Cs1B 108.8(3) . 7_776 ?
O3 Cu1 Cs1B 108.8(3) . 7_666 ?
O3 Cu1 Cu2 38.029(5) . . ?
O3 Cu1 Cu2 38.029(5) . 2_665 ?
O3 Cu1 Cu2 38.029(5) . 3_565 ?
O3 Cu1 O2 80.46(4) . 7_566 ?
O3 Cu1 O2 80.46(4) . 9_666 ?
O3 Cu1 O2 80.46(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 134.74(6) . . ?
O2 Cu2 Cu1 45.26(5) 7_566 . ?
O2 Cu2 Cu1 45.26(5) . 7_566 ?
O2 Cu2 Cu1 134.74(5) 7_566 7_566 ?
O2 Cu2 O2 180.0 7_566 . ?
O3 Cu2 Cu1 38.36(6) . . ?
O3 Cu2 Cu1 38.36(6) 7_566 7_566 ?
O3 Cu2 Cu1 141.64(6) 7_566 . ?
O3 Cu2 Cu1 141.64(6) . 7_566 ?
O3 Cu2 O2 96.38(8) 7_566 7_566 ?
O3 Cu2 O2 83.62(8) 7_566 . ?
O3 Cu2 O2 96.38(8) . . ?
O3 Cu2 O2 83.62(8) . 7_566 ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 0.000(1) 7_776 7_776 ?
Cs1B Cl1 Cs1A 180.0 . 7_776 ?
Cs1B Cl1 Cs1A 180.0 7_776 . ?
Cs1B Cl1 Cs1A 0.000(3) . . ?
Cs1B Cl1 Cs1B 180.0 7_776 . ?
Cs1A O1 Cs1A 7.6(5) 7_667 1_445 ?
Cs1A O1 Cs1A 119.62(6) 7_677 7_777 ?
Cs1A O1 Cs1A 119.62(6) 7_677 7_667 ?
Cs1A O1 Cs1A 120.14(3) 7_677 . ?
Cs1A O1 Cs1A 120.14(2) 7_667 . ?
Cs1A O1 Cs1A 119.62(6) 7_777 7_667 ?
Cs1A O1 Cs1A 7.6(5) 7_677 1_455 ?
Cs1A O1 Cs1A 119.51(7) 1_455 1_445 ?
Cs1A O1 Cs1A 120.14(2) 7_777 1_455 ?
Cs1A O1 Cs1A 7.6(5) 7_777 . ?
Cs1A O1 Cs1A 120.14(3) 7_667 1_455 ?
Cs1A O1 Cs1A 119.51(7) 1_455 . ?
Cs1A O1 Cs1A 120.14(3) 7_677 1_445 ?
Cs1A O1 Cs1A 120.14(2) 7_777 1_445 ?
Cs1A O1 Cs1A 119.51(7) 1_445 . ?
Cs1A O1 Cs1B 120.24(4) . 7_667 ?
Cs1A O1 Cs1B 120.24(4) 1_445 7_777 ?
Cs1A O1 Cs1B 118.84(11) 7_777 7_667 ?
Cs1A O1 Cs1B 120.15(4) 7_777 1_455 ?
Cs1A O1 Cs1B 5.8(2) 7_667 7_667 ?
Cs1A O1 Cs1B 5.8(2) 1_455 1_455 ?
Cs1A O1 Cs1B 120.24(4) 1_455 7_777 ?
Cs1A O1 Cs1B 118.64(12) . 1_455 ?
Cs1A O1 Cs1B 13.4(6) . 7_777 ?
Cs1A O1 Cs1B 118.84(11) 7_677 7_777 ?
Cs1A O1 Cs1B 118.84(12) 7_677 7_667 ?
Cs1A O1 Cs1B 5.8(2) 7_777 7_777 ?
Cs1A O1 Cs1B 120.24(4) 1_455 7_667 ?
Cs1A O1 Cs1B 118.84(11) 7_667 7_777 ?
Cs1A O1 Cs1B 13.4(6) 1_445 7_667 ?
Cs1A O1 Cs1B 5.8(2) 7_677 7_677 ?
Cs1A O1 Cs1B 13.4(6) 7_677 1_455 ?
Cs1A O1 Cs1B 118.84(11) 7_777 7_677 ?
Cs1A O1 Cs1B 120.15(4) 7_667 1_455 ?
Cs1A O1 Cs1B 118.84(11) 7_667 7_677 ?
Cs1A O1 Cs1B 118.64(12) 1_445 1_455 ?
Cs1A O1 Cs1B 13.4(6) 1_455 7_677 ?
Cs1A O1 Cs1B 120.24(4) 1_445 7_677 ?
Cs1A O1 Cs1B 120.24(4) . 7_677 ?
Cs1B O1 Cs1B 117.41(19) 7_677 7_667 ?
Cs1B O1 Cs1B 120.92(7) 7_667 1_455 ?
Cs1B O1 Cs1B 19.2(7) 7_677 1_455 ?
Cs1B O1 Cs1B 117.41(18) 7_777 7_667 ?
Cs1B O1 Cs1B 120.92(7) 7_777 1_455 ?
Cs1B O1 Cs1B 117.41(19) 7_677 7_777 ?
As1 O1 Cs1A 85.9(3) . 1_445 ?
As1 O1 Cs1A 85.9(3) . 1_455 ?
As1 O1 Cs1A 85.9(3) . . ?
As1 O1 Cs1A 93.5(3) . 7_777 ?
As1 O1 Cs1A 93.5(3) . 7_677 ?
As1 O1 Cs1A 93.5(3) . 7_667 ?
As1 O1 Cs1B 80.1(3) . 1_455 ?
As1 O1 Cs1B 99.4(3) . 7_777 ?
As1 O1 Cs1B 99.4(3) . 7_677 ?
As1 O1 Cs1B 99.4(3) . 7_667 ?
As1 O1 Cu1 180.0 . 1_556 ?
Cu1 O1 Cs1A 94.1(3) 1_556 . ?
Cu1 O1 Cs1A 94.1(3) 1_556 1_455 ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_677 ?
Cu1 O1 Cs1A 94.1(3) 1_556 1_445 ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_667 ?
Cu1 O1 Cs1A 86.5(3) 1_556 7_777 ?
Cu1 O1 Cs1B 99.9(3) 1_556 1_455 ?
Cu1 O1 Cs1B 80.6(3) 1_556 7_677 ?
Cu1 O1 Cs1B 80.6(3) 1_556 7_777 ?
Cu1 O1 Cs1B 80.6(3) 1_556 7_667 ?
Cs1A O2 Cs1A 115.7(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.2(2) 1_455 1_455 ?
Cs1B O2 Cs1A 120.8(5) 1_445 1_455 ?
Cs1B O2 Cs1A 120.8(5) 1_455 1_445 ?
Cs1B O2 Cs1A 5.2(2) 1_445 1_445 ?
Cs1B O2 Cs1B 125.9(6) 1_455 1_445 ?
As1 O2 Cs1A 82.99(9) . 1_445 ?
As1 O2 Cs1A 82.99(9) . 1_455 ?
As1 O2 Cs1B 84.77(12) . 1_445 ?
As1 O2 Cs1B 84.77(12) . 1_455 ?
As1 O2 Cu1 149.92(9) . 7_566 ?
As1 O2 Cu2 117.77(9) . . ?
Cu1 O2 Cs1A 81.15(4) 7_566 1_455 ?
Cu1 O2 Cs1A 81.14(4) 7_566 1_445 ?
Cu1 O2 Cs1B 81.70(5) 7_566 1_445 ?
Cu1 O2 Cs1B 81.70(5) 7_566 1_455 ?
Cu2 O2 Cs1A 121.0(2) . 1_455 ?
Cu2 O2 Cs1A 121.0(2) . 1_445 ?
Cu2 O2 Cs1B 115.9(3) . 1_455 ?
Cu2 O2 Cs1B 115.9(3) . 1_445 ?
Cu2 O2 Cu1 92.31(7) . 7_566 ?
Cu2 O3 Cu1 103.61(6) 2_665 . ?
Cu2 O3 Cu1 103.61(6) 3_565 . ?
Cu2 O3 Cu1 103.61(6) . . ?
Cu2 O3 Cu2 114.64(5) 3_565 . ?
Cu2 O3 Cu2 114.64(5) 3_565 2_665 ?
Cu2 O3 Cu2 114.64(5) . 2_665 ?

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
Cs1A As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1A 120.000(2) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_777 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1A 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1A -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 1_445 ?
Cs1A As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1A As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1A As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1A 0.000(1) 7_777 . . . ?
Cs1A As1 O1 Cs1A 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1A As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1A As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 7_677 ?
Cs1A As1 O1 Cs1B 0.000(3) 1_455 . . 1_455 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 7_677 ?
Cs1A As1 O1 Cs1B 120.000(3) 7_777 . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1A As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1A As1 O1 Cs1B -120.000(2) 7_777 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1A As1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1A As1 O1 Cs1B 0.000(3) 7_677 . . 1_455 ?
Cs1A As1 O1 Cs1B 0.000(1) 7_777 . . 7_777 ?
Cs1A As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1A As1 O2 Cs1A -111.50(4) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1A 5.6(4) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1A -117.1(4) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1A 117.1(4) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B 122.0(5) 1_445 . . 1_455 ?
Cs1A As1 O2 Cs1B -116.38(19) 7_677 . . 1_445 ?
Cs1A As1 O2 Cs1B -4.88(18) 1_445 . . 1_445 ?
Cs1A As1 O2 Cs1B 10.5(5) 7_677 . . 1_455 ?
Cs1A As1 O2 Cs1B -122.0(5) 1_455 . . 1_445 ?
Cs1A As1 O2 Cs1B 4.88(18) 1_455 . . 1_455 ?
Cs1A As1 O2 Cu1 -58.5(2) 1_455 . . 7_566 ?
Cs1A As1 O2 Cu1 -52.95(19) 7_677 . . 7_566 ?
Cs1A As1 O2 Cu1 58.5(2) 1_445 . . 7_566 ?
Cs1A As1 O2 Cu2 121.5(2) 1_455 . . . ?
Cs1A As1 O2 Cu2 -121.5(2) 1_445 . . . ?
Cs1A As1 O2 Cu2 127.05(19) 7_677 . . . ?
Cs1A Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1A Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1A Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(3) . . . 7_677 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 7_667 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1A 0.000(1) 1_445 . . 1_445 ?
Cs1B As1 O1 Cs1A -120.000(1) 1_455 . . . ?
Cs1B As1 O1 Cs1A -120.000(1) . . . 1_445 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . . ?
Cs1B As1 O1 Cs1A 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1A 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1A -120.000(3) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1A 120.000(2) . . . 1_455 ?
Cs1B As1 O1 Cs1A 0.000(3) 1_455 . . 1_455 ?
Cs1B As1 O1 Cs1B -120.000(2) . . . 7_667 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B As1 O1 Cs1B -120.000(1) 1_455 . . 7_777 ?
Cs1B As1 O1 Cs1B -120.000(4) 1_445 . . 7_677 ?
Cs1B As1 O1 Cs1B 0.000(3) 1_455 . . 7_677 ?
Cs1B As1 O1 Cs1B -120.000(3) 1_445 . . 1_455 ?
Cs1B As1 O1 Cs1B 120.000(1) 1_445 . . 7_777 ?
Cs1B As1 O1 Cs1B 0.000(1) 1_445 . . 7_667 ?
Cs1B As1 O1 Cs1B 0.000(1) . . . 7_777 ?
Cs1B As1 O1 Cs1B 120.000(3) . . . 7_677 ?
Cs1B As1 O2 Cs1A -122.0(5) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1A -4.88(18) 1_455 . . 1_455 ?
Cs1B As1 O2 Cs1A 4.88(18) 1_445 . . 1_445 ?
Cs1B As1 O2 Cs1A 122.0(5) 1_445 . . 1_455 ?
Cs1B As1 O2 Cs1B -126.9(6) 1_455 . . 1_445 ?
Cs1B As1 O2 Cs1B 126.9(6) 1_445 . . 1_455 ?
Cs1B As1 O2 Cu1 -63.4(3) 1_455 . . 7_566 ?
Cs1B As1 O2 Cu1 63.4(3) 1_445 . . 7_566 ?
Cs1B As1 O2 Cu2 -116.6(3) 1_445 . . . ?
Cs1B As1 O2 Cu2 116.6(3) 1_455 . . . ?
Cs1B Cu1 O3 Cu2 180.0 7_666 . . 3_565 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_676 . . . ?
Cs1B Cu1 O3 Cu2 60.0 7_776 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_776 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_666 . . . ?
Cs1B Cu1 O3 Cu2 -60.000(0) 7_676 . . 3_565 ?
Cs1B Cu1 O3 Cu2 180.0 7_676 . . 2_665 ?
Cs1B Cu1 O3 Cu2 60.000(0) 7_666 . . 2_665 ?
Cs1B Cu1 O3 Cu2 -60.0 7_776 . . 2_665 ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 -67.83(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -112.17(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 67.83(9) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 112.17(9) . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 3_565 . . . ?
Cu2 Cu1 O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 3_565 . . 2_665 ?
Cu2 Cu1 O3 Cu2 -120.000(0) 2_665 . . . ?
Cu2 Cu1 O3 Cu2 -120.0 . . . 3_565 ?
Cu2 Cu1 O3 Cu2 120.000(0) 2_665 . . 3_565 ?
O1 As1 O2 Cs1A 58.5(2) . . . 1_455 ?
O1 As1 O2 Cs1A -58.5(2) . . . 1_445 ?
O1 As1 O2 Cs1B 63.4(3) . . . 1_455 ?
O1 As1 O2 Cs1B -63.4(3) . . . 1_445 ?
O1 As1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 As1 O2 Cu2 180.000(0) . . . . ?
O2 As1 O1 Cs1A -60.000(2) . . . 7_677 ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . . ?
O2 As1 O1 Cs1A -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1A 180.000(1) . . . . ?
O2 As1 O1 Cs1A -60.000(1) 2_665 . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 1_445 ?
O2 As1 O1 Cs1A 60.000(1) . . . 7_667 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1A 60.000(1) 2_665 . . . ?
O2 As1 O1 Cs1A 180.000(1) 3_565 . . 1_445 ?
O2 As1 O1 Cs1A 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1A 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1A 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1A -60.000(2) . . . 1_455 ?
O2 As1 O1 Cs1B 180.000(1) 3_565 . . 7_667 ?
O2 As1 O1 Cs1B 60.000(3) 3_565 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(3) . . . 1_455 ?
O2 As1 O1 Cs1B -60.000(2) 2_665 . . 7_667 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 1_455 ?
O2 As1 O1 Cs1B -60.000(1) 3_565 . . 7_777 ?
O2 As1 O1 Cs1B 60.000(2) . . . 7_667 ?
O2 As1 O1 Cs1B 180.000(1) . . . 7_777 ?
O2 As1 O1 Cs1B 60.000(3) 3_565 . . 7_677 ?
O2 As1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 As1 O1 Cs1B 180.000(3) 2_665 . . 7_677 ?
O2 As1 O1 Cs1B -60.000(3) . . . 7_677 ?
O2 As1 O2 Cs1A 179.8(2) 2_665 . . 1_455 ?
O2 As1 O2 Cs1A 62.7(2) 2_665 . . 1_445 ?
O2 As1 O2 Cs1A -179.8(2) 3_565 . . 1_445 ?
O2 As1 O2 Cs1A -62.7(2) 3_565 . . 1_455 ?
O2 As1 O2 Cs1B 175.3(3) 3_565 . . 1_445 ?
O2 As1 O2 Cs1B -175.3(3) 2_665 . . 1_455 ?
O2 As1 O2 Cs1B 57.9(3) 2_665 . . 1_445 ?
O2 As1 O2 Cs1B -57.9(3) 3_565 . . 1_455 ?
O2 As1 O2 Cu1 -121.29(6) 3_565 . . 7_566 ?
O2 As1 O2 Cu1 121.29(6) 2_665 . . 7_566 ?
O2 As1 O2 Cu2 -58.71(6) 2_665 . . . ?
O2 As1 O2 Cu2 58.71(6) 3_565 . . . ?
O2 Cu1 O3 Cu2 0.000(1) 7_566 . . . ?
O2 Cu1 O3 Cu2 0.0 8_556 . . 2_665 ?
O2 Cu1 O3 Cu2 120.0 7_566 . . 2_665 ?
O2 Cu1 O3 Cu2 0.0 9_666 . . 3_565 ?
O2 Cu1 O3 Cu2 -120.000(0) 9_666 . . 2_665 ?
O2 Cu1 O3 Cu2 -120.0 7_566 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(1) 8_556 . . 3_565 ?
O2 Cu1 O3 Cu2 120.000(0) 9_666 . . . ?
O2 Cu1 O3 Cu2 -120.000(0) 8_556 . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu2 112.17(9) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 67.83(9) . . . 2_665 ?
O2 Cu2 O3 Cu2 -67.83(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 -112.17(9) 7_566 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.016
_oxdiff_exptl_absorpt_empirical_full_min 0.561
