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

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

data_230317c_01
_database_code_depnum_ccdc_archive 'CCDC 2311728'
loop_
_audit_author_name
_audit_author_address
'tong Wu'
;Central China Normal University
China
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs3 Cu2 I5'
_chemical_formula_sum            'Cs3 Cu2 I5'
_chemical_formula_weight         1160.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.1739 6.3004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.129(4)
_cell_length_b                   11.614(4)
_cell_length_c                   14.308(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1683.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2379
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.96
_cell_measurement_theta_min      4.27
_shelx_estimated_absorpt_T_max   0.246
_shelx_estimated_absorpt_T_min   0.112
_exptl_absorpt_coefficient_mu    97.418
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2516
_diffrn_reflns_av_unetI/netI     0.1704
_diffrn_reflns_Laue_measured_fraction_full 0.687
_diffrn_reflns_Laue_measured_fraction_max 0.646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2461
_diffrn_reflns_point_group_measured_fraction_full 0.687
_diffrn_reflns_point_group_measured_fraction_max 0.646
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.947
_diffrn_reflns_theta_min         4.265
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.687
_diffrn_measured_fraction_theta_max 0.646
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                908
_reflns_number_total             1209
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.115
_refine_diff_density_min         -4.980
_refine_diff_density_rms         0.854
_refine_ls_extinction_coef       0.0063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.1201
_refine_ls_restrained_S_all      1.179
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3114
_refine_ls_wR_factor_ref         0.3295
_refine_special_details          ?
_olex2_refinement_description    
; 
;
_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 0.4466(2) 0.4901(2) 0.67761(13) 0.0501(11) Uani 1 1 d . . . . .
Cs2 Cs 0.4062(2) 0.750000 -0.04947(15) 0.0361(11) Uani 1 2 d S T P . .
Cu1 Cu 0.2827(6) 0.750000 0.5474(4) 0.049(2) Uani 1 2 d S T P . .
Cu2 Cu 0.2638(12) 0.750000 0.3711(5) 0.086(4) Uani 1 2 d S T P . .
I1 I 0.5339(2) 0.750000 0.50917(15) 0.0396(11) Uani 1 2 d S T P . .
I2 I 0.2002(3) 0.750000 0.71649(16) 0.0422(12) Uani 1 2 d S T P . .
I3 I 0.19112(19) 0.5612(2) 0.44871(13) 0.0435(10) Uani 1 1 d . . . . .
I4 I 0.3437(3) 0.750000 0.20622(16) 0.0493(13) Uani 1 2 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
Cs1 Cs2 4.953(3) 1_556 ?
Cs1 Cu1 3.916(5) . ?
Cs1 Cu2 4.107(8) 5_666 ?
Cs1 I1 3.867(3) 5_666 ?
Cs1 I1 3.963(3) . ?
Cs1 I2 3.956(3) . ?
Cs1 I2 4.244(3) 6_657 ?
Cs1 I3 4.255(3) . ?
Cs1 I3 4.165(3) 2_565 ?
Cs1 I3 4.134(3) 5_666 ?
Cs1 I4 4.073(4) 2_565 ?
Cs1 I4 3.879(3) 5_666 ?
Cs2 Cu1 3.815(7) 6_656 ?
Cs2 I1 3.815(4) 6_556 ?
Cs2 I2 3.819(4) 6_656 ?
Cs2 I2 3.945(3) 1_554 ?
Cs2 I3 3.901(3) 4_565 ?
Cs2 I3 3.746(3) 8_665 ?
Cs2 I3 3.901(3) 6_656 ?
Cs2 I3 3.746(3) 2_564 ?
Cs2 I4 3.713(3) . ?
Cu1 Cu2 2.530(10) . ?
Cu1 I1 2.602(7) . ?
Cu1 I2 2.559(6) . ?
Cu1 I3 2.768(5) 7_575 ?
Cu1 I3 2.768(5) . ?
Cu2 I3 2.566(5) 7_575 ?
Cu2 I3 2.566(5) . ?
Cu2 I4 2.494(7) . ?

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
Cu1 Cs1 Cs2 82.54(9) . 1_556 ?
Cu1 Cs1 Cu2 138.19(13) . 5_666 ?
Cu1 Cs1 I1 38.56(10) . . ?
Cu1 Cs1 I2 37.94(9) . . ?
Cu1 Cs1 I2 83.00(10) . 6_657 ?
Cu1 Cs1 I3 39.33(8) . . ?
Cu1 Cs1 I3 106.23(11) . 5_666 ?
Cu1 Cs1 I3 114.28(11) . 2_565 ?
Cu1 Cs1 I4 105.63(11) . 2_565 ?
Cu2 Cs1 Cs2 127.36(14) 5_666 1_556 ?
Cu2 Cs1 I2 96.39(14) 5_666 6_657 ?
Cu2 Cs1 I3 36.28(9) 5_666 5_666 ?
Cu2 Cs1 I3 115.82(14) 5_666 . ?
Cu2 Cs1 I3 107.47(11) 5_666 2_565 ?
I1 Cs1 Cs2 171.31(7) 5_666 1_556 ?
I1 Cs1 Cs2 91.93(6) . 1_556 ?
I1 Cs1 Cu1 104.40(9) 5_666 . ?
I1 Cs1 Cu2 104.76(10) . 5_666 ?
I1 Cs1 Cu2 49.96(15) 5_666 5_666 ?
I1 Cs1 I1 96.75(5) 5_666 . ?
I1 Cs1 I2 62.63(6) . 6_657 ?
I1 Cs1 I2 132.81(7) 5_666 . ?
I1 Cs1 I2 136.78(7) 5_666 6_657 ?
I1 Cs1 I3 63.17(6) 5_666 5_666 ?
I1 Cs1 I3 138.60(8) . 2_565 ?
I1 Cs1 I3 61.29(6) . . ?
I1 Cs1 I3 69.26(6) . 5_666 ?
I1 Cs1 I3 68.85(6) 5_666 . ?
I1 Cs1 I3 123.88(8) 5_666 2_565 ?
I1 Cs1 I4 75.52(7) 5_666 5_666 ?
I1 Cs1 I4 138.05(7) . 2_565 ?
I1 Cs1 I4 67.22(6) 5_666 2_565 ?
I2 Cs1 Cs2 48.32(5) 6_657 1_556 ?
I2 Cs1 Cs2 51.08(5) . 1_556 ?
I2 Cs1 Cu2 173.01(13) . 5_666 ?
I2 Cs1 I1 69.21(6) . . ?
I2 Cs1 I2 77.81(5) . 6_657 ?
I2 Cs1 I3 76.52(6) . 2_565 ?
I2 Cs1 I3 137.01(8) . 5_666 ?
I2 Cs1 I3 120.33(8) 6_657 . ?
I2 Cs1 I3 64.94(6) . . ?
I2 Cs1 I4 93.02(7) . 2_565 ?
I3 Cs1 Cs2 120.40(7) 5_666 1_556 ?
I3 Cs1 Cs2 47.56(5) 2_565 1_556 ?
I3 Cs1 Cs2 115.99(7) . 1_556 ?
I3 Cs1 I2 73.81(7) 5_666 6_657 ?
I3 Cs1 I2 88.40(6) 2_565 6_657 ?
I3 Cs1 I3 133.15(8) 5_666 2_565 ?
I3 Cs1 I3 122.74(6) 2_565 . ?
I3 Cs1 I3 103.38(6) 5_666 . ?
I4 Cs1 Cs2 98.37(6) 5_666 1_556 ?
I4 Cs1 Cs2 106.15(6) 2_565 1_556 ?
I4 Cs1 Cu1 171.85(12) 5_666 . ?
I4 Cs1 Cu2 93.89(13) 2_565 5_666 ?
I4 Cs1 Cu2 36.26(10) 5_666 5_666 ?
I4 Cs1 I1 133.32(8) 5_666 . ?
I4 Cs1 I2 152.64(7) 2_565 6_657 ?
I4 Cs1 I2 91.54(6) 5_666 6_657 ?
I4 Cs1 I2 146.47(7) 5_666 . ?
I4 Cs1 I3 66.28(7) 5_666 5_666 ?
I4 Cs1 I3 143.35(8) 5_666 . ?
I4 Cs1 I3 71.43(7) 5_666 2_565 ?
I4 Cs1 I3 64.32(5) 2_565 2_565 ?
I4 Cs1 I3 76.77(6) 2_565 . ?
I4 Cs1 I3 125.89(9) 2_565 5_666 ?
I4 Cs1 I4 81.96(6) 5_666 2_565 ?
Cs1 Cs2 Cs1 101.98(3) 1_554 2_564 ?
Cs1 Cs2 Cs1 75.10(7) 1_554 7_574 ?
Cs1 Cs2 Cs1 144.80(5) 7_574 2_564 ?
Cu1 Cs2 Cs1 129.51(8) 6_656 2_564 ?
Cu1 Cs2 Cs1 85.60(8) 6_656 7_574 ?
Cu1 Cs2 Cs1 85.60(8) 6_656 1_554 ?
Cu1 Cs2 I2 122.36(11) 6_656 1_554 ?
Cu1 Cs2 I2 39.18(10) 6_656 6_656 ?
Cu1 Cs2 I3 42.03(7) 6_656 6_656 ?
Cu1 Cs2 I3 42.03(7) 6_656 4_565 ?
I1 Cs2 Cs1 43.83(4) 6_556 2_564 ?
I1 Cs2 Cs1 101.60(6) 6_556 7_574 ?
I1 Cs2 Cs1 101.60(6) 6_556 1_554 ?
I1 Cs2 Cu1 170.86(11) 6_556 6_656 ?
I1 Cs2 I2 66.78(6) 6_556 1_554 ?
I1 Cs2 I2 149.95(8) 6_556 6_656 ?
I1 Cs2 I3 132.50(6) 6_556 6_656 ?
I1 Cs2 I3 132.50(6) 6_556 4_565 ?
I2 Cs2 Cs1 98.96(6) 1_554 2_564 ?
I2 Cs2 Cs1 56.08(5) 6_656 7_574 ?
I2 Cs2 Cs1 56.08(5) 6_656 1_554 ?
I2 Cs2 Cs1 149.81(3) 6_656 2_564 ?
I2 Cs2 Cs1 51.28(4) 1_554 7_574 ?
I2 Cs2 Cs1 51.28(4) 1_554 1_554 ?
I2 Cs2 I2 83.18(5) 6_656 1_554 ?
I2 Cs2 I3 69.77(6) 6_656 4_565 ?
I2 Cs2 I3 69.77(6) 6_656 6_656 ?
I3 Cs2 Cs1 83.55(5) 4_565 7_574 ?
I3 Cs2 Cs1 83.55(5) 6_656 1_554 ?
I3 Cs2 Cs1 88.72(5) 6_656 2_564 ?
I3 Cs2 Cs1 127.18(7) 2_564 7_574 ?
I3 Cs2 Cs1 124.94(7) 6_656 7_574 ?
I3 Cs2 Cs1 49.70(5) 2_564 2_564 ?
I3 Cs2 Cs1 55.13(5) 2_564 1_554 ?
I3 Cs2 Cs1 124.94(7) 4_565 1_554 ?
I3 Cs2 Cs1 127.18(7) 8_665 1_554 ?
I3 Cs2 Cs1 108.54(6) 8_665 2_564 ?
I3 Cs2 Cs1 55.13(5) 8_665 7_574 ?
I3 Cs2 Cs1 122.67(6) 4_565 2_564 ?
I3 Cs2 Cu1 105.25(5) 8_665 6_656 ?
I3 Cs2 Cu1 105.25(5) 2_564 6_656 ?
I3 Cs2 I1 75.00(5) 2_564 6_556 ?
I3 Cs2 I1 75.00(5) 8_665 6_556 ?
I3 Cs2 I2 101.58(5) 8_665 6_656 ?
I3 Cs2 I2 81.66(5) 2_564 1_554 ?
I3 Cs2 I2 134.82(6) 4_565 1_554 ?
I3 Cs2 I2 81.66(5) 8_665 1_554 ?
I3 Cs2 I2 134.82(6) 6_656 1_554 ?
I3 Cs2 I2 101.58(5) 2_564 6_656 ?
I3 Cs2 I3 69.81(5) 8_665 4_565 ?
I3 Cs2 I3 149.50(9) 2_564 8_665 ?
I3 Cs2 I3 137.68(7) 2_564 4_565 ?
I3 Cs2 I3 68.40(9) 4_565 6_656 ?
I3 Cs2 I3 137.68(7) 8_665 6_656 ?
I3 Cs2 I3 69.81(5) 2_564 6_656 ?
I4 Cs2 Cs1 142.28(4) . 7_574 ?
I4 Cs2 Cs1 142.28(4) . 1_554 ?
I4 Cs2 Cs1 46.90(5) . 2_564 ?
I4 Cs2 Cu1 99.37(12) . 6_656 ?
I4 Cs2 I1 71.50(7) . 6_556 ?
I4 Cs2 I2 138.55(9) . 6_656 ?
I4 Cs2 I2 138.28(10) . 1_554 ?
I4 Cs2 I3 87.83(5) . 2_564 ?
I4 Cs2 I3 76.22(6) . 4_565 ?
I4 Cs2 I3 87.83(5) . 8_665 ?
I4 Cs2 I3 76.22(6) . 6_656 ?
Cs1 Cu1 Cs1 100.85(16) . 7_575 ?
Cs2 Cu1 Cs1 114.85(11) 6_556 . ?
Cs2 Cu1 Cs1 114.85(11) 6_556 7_575 ?
Cu2 Cu1 Cs1 120.42(17) . . ?
Cu2 Cu1 Cs1 120.43(17) . 7_575 ?
Cu2 Cu1 Cs2 86.1(3) . 6_556 ?
Cu2 Cu1 I1 82.2(3) . . ?
Cu2 Cu1 I2 156.6(4) . . ?
Cu2 Cu1 I3 57.71(15) . 7_575 ?
Cu2 Cu1 I3 57.71(15) . . ?
I1 Cu1 Cs1 71.68(12) . 7_575 ?
I1 Cu1 Cs1 71.68(12) . . ?
I1 Cu1 Cs2 168.3(2) . 6_556 ?
I1 Cu1 I3 102.73(17) . . ?
I1 Cu1 I3 102.73(17) . 7_575 ?
I2 Cu1 Cs1 71.87(11) . 7_575 ?
I2 Cu1 Cs1 71.87(11) . . ?
I2 Cu1 Cs2 70.50(15) . 6_556 ?
I2 Cu1 I1 121.2(3) . . ?
I2 Cu1 I3 111.89(16) . 7_575 ?
I2 Cu1 I3 111.89(16) . . ?
I3 Cu1 Cs1 76.96(7) . . ?
I3 Cu1 Cs1 76.96(7) 7_575 7_575 ?
I3 Cu1 Cs1 174.4(2) . 7_575 ?
I3 Cu1 Cs1 174.4(2) 7_575 . ?
I3 Cu1 Cs2 70.65(14) 7_575 6_556 ?
I3 Cu1 Cs2 70.65(14) . 6_556 ?
I3 Cu1 I3 104.7(2) . 7_575 ?
Cs1 Cu2 Cs1 85.5(2) 3_656 5_666 ?
Cu1 Cu2 Cs1 96.6(3) . 5_666 ?
Cu1 Cu2 Cs1 96.6(3) . 3_656 ?
Cu1 Cu2 I3 65.81(16) . . ?
Cu1 Cu2 I3 65.81(16) . 7_575 ?
I3 Cu2 Cs1 72.43(15) . 5_666 ?
I3 Cu2 Cs1 149.2(4) . 3_656 ?
I3 Cu2 Cs1 149.2(4) 7_575 5_666 ?
I3 Cu2 Cs1 72.43(15) 7_575 3_656 ?
I3 Cu2 I3 117.4(3) . 7_575 ?
I4 Cu2 Cs1 66.90(18) . 5_666 ?
I4 Cu2 Cs1 66.90(18) . 3_656 ?
I4 Cu2 Cu1 156.7(6) . . ?
I4 Cu2 I3 120.17(16) . . ?
I4 Cu2 I3 120.17(16) . 7_575 ?
Cs1 I1 Cs1 168.80(7) 3_656 . ?
Cs1 I1 Cs1 83.25(5) 3_656 7_575 ?
Cs1 I1 Cs1 99.24(8) . 7_575 ?
Cs1 I1 Cs1 92.28(9) 5_666 3_656 ?
Cs1 I1 Cs1 168.80(7) 5_666 7_575 ?
Cs1 I1 Cs1 83.25(5) 5_666 . ?
Cs2 I1 Cs1 97.39(6) 6_656 7_575 ?
Cs2 I1 Cs1 93.09(6) 6_656 5_666 ?
Cs2 I1 Cs1 93.09(6) 6_656 3_656 ?
Cs2 I1 Cs1 97.39(6) 6_656 . ?
Cu1 I1 Cs1 69.76(9) . . ?
Cu1 I1 Cs1 101.26(11) . 3_656 ?
Cu1 I1 Cs1 69.76(9) . 7_575 ?
Cu1 I1 Cs1 101.26(11) . 5_666 ?
Cu1 I1 Cs2 159.16(17) . 6_656 ?
Cs1 I2 Cs1 83.65(6) 7_575 4_466 ?
Cs1 I2 Cs1 167.14(6) 7_575 6_557 ?
Cs1 I2 Cs1 99.47(10) 7_575 . ?
Cs1 I2 Cs1 90.69(8) 6_557 4_466 ?
Cs1 I2 Cs1 83.65(6) . 6_557 ?
Cs1 I2 Cs1 167.14(6) . 4_466 ?
Cs2 I2 Cs1 113.83(6) 6_556 . ?
Cs2 I2 Cs1 113.83(6) 6_556 7_575 ?
Cs2 I2 Cs1 90.97(6) 1_556 6_557 ?
Cs2 I2 Cs1 77.64(6) 1_556 7_575 ?
Cs2 I2 Cs1 75.60(6) 6_556 6_557 ?
Cs2 I2 Cs1 90.97(6) 1_556 4_466 ?
Cs2 I2 Cs1 77.64(6) 1_556 . ?
Cs2 I2 Cs1 75.60(6) 6_556 4_466 ?
Cs2 I2 Cs2 160.66(9) 6_556 1_556 ?
Cu1 I2 Cs1 122.35(9) . 6_557 ?
Cu1 I2 Cs1 70.19(10) . . ?
Cu1 I2 Cs1 70.19(10) . 7_575 ?
Cu1 I2 Cs1 122.35(9) . 4_466 ?
Cu1 I2 Cs2 70.32(16) . 6_556 ?
Cu1 I2 Cs2 129.03(17) . 1_556 ?
Cs1 I3 Cs1 153.22(7) 2_564 . ?
Cs1 I3 Cs1 82.50(4) 5_666 2_564 ?
Cs1 I3 Cs1 76.62(6) 5_666 . ?
Cs2 I3 Cs1 100.18(7) 6_556 2_564 ?
Cs2 I3 Cs1 154.09(9) 6_556 5_666 ?
Cs2 I3 Cs1 95.59(8) 2_565 5_666 ?
Cs2 I3 Cs1 88.12(7) 2_565 . ?
Cs2 I3 Cs1 105.94(6) 6_556 . ?
Cs2 I3 Cs1 77.31(7) 2_565 2_564 ?
Cs2 I3 Cs2 110.19(5) 2_565 6_556 ?
Cu1 I3 Cs1 63.72(12) . . ?
Cu1 I3 Cs1 134.49(14) . 2_564 ?
Cu1 I3 Cs1 92.27(15) . 5_666 ?
Cu1 I3 Cs2 148.07(13) . 2_565 ?
Cu1 I3 Cs2 67.31(15) . 6_556 ?
Cu2 I3 Cs1 108.9(3) . . ?
Cu2 I3 Cs1 79.4(2) . 2_564 ?
Cu2 I3 Cs1 71.3(2) . 5_666 ?
Cu2 I3 Cs2 154.55(18) . 2_565 ?
Cu2 I3 Cs2 83.8(2) . 6_556 ?
Cu2 I3 Cu1 56.5(2) . . ?
Cs1 I4 Cs1 91.91(10) 3_656 5_666 ?
Cs1 I4 Cs1 86.40(10) 2_564 8_665 ?
Cs1 I4 Cs1 158.50(8) 3_656 2_564 ?
Cs1 I4 Cs1 158.50(8) 5_666 8_665 ?
Cs1 I4 Cs1 86.92(6) 3_656 8_665 ?
Cs1 I4 Cs1 86.92(6) 5_666 2_564 ?
Cs2 I4 Cs1 91.37(6) . 2_564 ?
Cs2 I4 Cs1 91.37(6) . 8_665 ?
Cs2 I4 Cs1 109.21(7) . 3_656 ?
Cs2 I4 Cs1 109.21(7) . 5_666 ?
Cu2 I4 Cs1 82.0(2) . 8_665 ?
Cu2 I4 Cs1 76.8(2) . 5_666 ?
Cu2 I4 Cs1 76.8(2) . 3_656 ?
Cu2 I4 Cs1 82.0(2) . 2_564 ?
Cu2 I4 Cs2 170.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230317b_0m
_database_code_depnum_ccdc_archive 'CCDC 2311729'
loop_
_audit_author_name
_audit_author_address
'tong Wu'
;Central China Normal University
China
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs3 Cu2 I5'
_chemical_formula_sum            'Cs3 Cu2 I5'
_chemical_formula_weight         1160.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.1739 6.3004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   10.1262(7)
_cell_length_b                   11.6141(9)
_cell_length_c                   14.3142(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1683.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      63.67
_cell_measurement_theta_min      4.26
_shelx_estimated_absorpt_T_max   0.158
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    97.406
_exptl_absorpt_correction_T_max  0.4667
_exptl_absorpt_correction_T_min  0.1216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1778
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.430
_diffrn_reflns_theta_max         52.430
_diffrn_reflns_theta_min         4.265
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1094
_reflns_number_total             1530
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.793
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.512
_refine_ls_extinction_coef       0.00082(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.006
_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)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          ?
_olex2_refinement_description    
; 
;
_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
Cs2 Cs 0.90584(15) -0.250000 0.54964(12) 0.0279(5) Uani 1 2 d S T P . .
I3 I 1.03406(15) -0.250000 -0.00937(12) 0.0308(5) Uani 1 2 d S T P A .
I1 I 0.69145(12) -0.06122(11) 0.05147(9) 0.0336(5) Uani 1 1 d . . . . .
I2 I 0.70029(16) -0.250000 -0.21643(12) 0.0332(5) Uani 1 2 d S T P . .
Cs5 Cs 1.05283(13) -0.48976(11) 0.17780(10) 0.0409(5) Uani 1 1 d . . . . .
I4 I 0.84371(19) -0.250000 0.29379(14) 0.0426(6) Uani 1 2 d S T P A .
Cu1 Cu 0.7832(4) -0.250000 -0.0484(3) 0.0394(12) Uani 1 2 d S T P A .
Cu2 Cu 0.7656(7) -0.250000 0.1288(4) 0.082(2) Uani 1 2 d S T P A 1


_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
Cs2 I3 3.809(2) 2_445 ?
Cs2 I1 3.9072(18) 8_656 ?
Cs2 I1 3.7464(13) 4_655 ?
Cs2 I1 3.7464(13) 6_756 ?
Cs2 I1 3.9072(18) 2_545 ?
Cs2 I2 3.943(2) 1_556 ?
Cs2 I2 3.820(2) 2_545 ?
Cs2 Cs5 5.580(2) 8_556 ?
Cs2 Cs5 4.953(2) 3_756 ?
Cs2 Cs5 4.953(2) 5_746 ?
Cs2 I4 3.716(3) . ?
Cs2 Cu1 3.822(4) 2_545 ?
I3 Cs5 3.8689(19) . ?
I3 Cs5 3.8689(19) 7 ?
I3 Cs5 3.9651(17) 3_755 ?
I3 Cs5 3.9651(17) 5_745 ?
I3 Cu1 2.601(4) . ?
I1 Cs5 4.1245(18) 7 ?
I1 Cs5 4.2621(19) 3_755 ?
I1 Cs5 4.1639(19) 2_445 ?
I1 Cu1 2.777(3) . ?
I1 Cu2 2.568(3) . ?
I2 Cs5 3.9612(15) 3_755 ?
I2 Cs5 3.9612(15) 5_745 ?
I2 Cs5 4.2423(18) 6_765 ?
I2 Cs5 4.2423(18) 4_644 ?
I2 Cu1 2.548(5) . ?
Cs5 I4 4.0737(19) 2_545 ?
Cs5 I4 3.8723(19) . ?
Cs5 Cu1 3.915(3) 5_745 ?
Cs5 Cu2 4.087(5) . ?
I4 Cu2 2.491(5) . ?
Cu1 Cu2 2.542(7) . ?

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
I3 Cs2 I1 132.50(4) 2_445 2_545 ?
I3 Cs2 I1 132.50(4) 2_445 8_656 ?
I3 Cs2 I2 150.02(6) 2_445 2_545 ?
I3 Cs2 I2 66.84(4) 2_445 1_556 ?
I3 Cs2 Cs5 101.70(4) 2_445 3_756 ?
I3 Cs2 Cs5 43.81(3) 2_445 8_556 ?
I3 Cs2 Cs5 101.70(4) 2_445 5_746 ?
I3 Cs2 Cu1 171.02(9) 2_445 2_545 ?
I1 Cs2 I3 75.00(3) 4_655 2_445 ?
I1 Cs2 I3 75.00(3) 6_756 2_445 ?
I1 Cs2 I1 69.87(3) 4_655 8_656 ?
I1 Cs2 I1 69.87(3) 6_756 2_545 ?
I1 Cs2 I1 149.50(6) 6_756 4_655 ?
I1 Cs2 I1 137.62(4) 6_756 8_656 ?
I1 Cs2 I1 137.62(4) 4_655 2_545 ?
I1 Cs2 I1 68.27(4) 8_656 2_545 ?
I1 Cs2 I2 81.68(3) 4_655 1_556 ?
I1 Cs2 I2 134.86(4) 8_656 1_556 ?
I1 Cs2 I2 101.59(3) 6_756 2_545 ?
I1 Cs2 I2 81.68(3) 6_756 1_556 ?
I1 Cs2 I2 134.86(4) 2_545 1_556 ?
I1 Cs2 I2 101.59(3) 4_655 2_545 ?
I1 Cs2 Cs5 127.26(4) 6_756 3_756 ?
I1 Cs2 Cs5 55.11(3) 6_756 5_746 ?
I1 Cs2 Cs5 49.77(3) 6_756 8_556 ?
I1 Cs2 Cs5 108.49(4) 4_655 8_556 ?
I1 Cs2 Cs5 127.26(4) 4_655 5_746 ?
I1 Cs2 Cs5 83.50(3) 2_545 5_746 ?
I1 Cs2 Cs5 124.87(4) 2_545 3_756 ?
I1 Cs2 Cs5 55.11(3) 4_655 3_756 ?
I1 Cs2 Cs5 124.87(4) 8_656 5_746 ?
I1 Cs2 Cs5 88.74(3) 2_545 8_556 ?
I1 Cs2 Cs5 83.50(3) 8_656 3_756 ?
I1 Cs2 Cs5 122.56(5) 8_656 8_556 ?
I1 Cs2 Cu1 105.25(3) 4_655 2_545 ?
I1 Cs2 Cu1 105.25(3) 6_756 2_545 ?
I2 Cs2 I1 69.74(4) 2_545 8_656 ?
I2 Cs2 I1 69.74(4) 2_545 2_545 ?
I2 Cs2 I2 83.18(3) 2_545 1_556 ?
I2 Cs2 Cs5 56.06(3) 2_545 3_756 ?
I2 Cs2 Cs5 51.36(3) 1_556 3_756 ?
I2 Cs2 Cs5 149.862(16) 2_545 8_556 ?
I2 Cs2 Cs5 99.05(4) 1_556 8_556 ?
I2 Cs2 Cs5 51.36(3) 1_556 5_746 ?
I2 Cs2 Cs5 56.06(3) 2_545 5_746 ?
I2 Cs2 Cu1 38.96(7) 2_545 2_545 ?
Cs5 Cs2 Cs5 102.076(16) 5_746 8_556 ?
Cs5 Cs2 Cs5 144.92(3) 3_756 8_556 ?
Cs5 Cs2 Cs5 75.21(4) 3_756 5_746 ?
I4 Cs2 I3 71.55(5) . 2_445 ?
I4 Cs2 I1 76.13(4) . 2_545 ?
I4 Cs2 I1 87.84(3) . 4_655 ?
I4 Cs2 I1 87.84(3) . 6_756 ?
I4 Cs2 I1 76.13(4) . 8_656 ?
I4 Cs2 I2 138.39(6) . 1_556 ?
I4 Cs2 I2 138.43(6) . 2_545 ?
I4 Cs2 Cs5 142.244(19) . 3_756 ?
I4 Cs2 Cs5 46.88(3) . 8_556 ?
I4 Cs2 Cs5 142.244(19) . 5_746 ?
I4 Cs2 Cu1 99.47(8) . 2_545 ?
Cu1 Cs2 I1 42.10(4) 2_545 2_545 ?
Cu1 Cs2 I1 42.10(4) 2_545 8_656 ?
Cu1 Cs2 I2 122.14(8) 2_545 1_556 ?
Cu1 Cs2 Cs5 85.37(6) 2_545 5_746 ?
Cu1 Cs2 Cs5 129.63(6) 2_545 8_556 ?
Cu1 Cs2 Cs5 85.37(6) 2_545 3_756 ?
Cs2 I3 Cs5 93.22(4) 2_545 7 ?
Cs2 I3 Cs5 93.22(4) 2_545 . ?
Cs2 I3 Cs5 97.31(4) 2_545 5_745 ?
Cs2 I3 Cs5 97.31(4) 2_545 3_755 ?
Cs5 I3 Cs5 92.06(6) . 7 ?
Cs5 I3 Cs5 168.70(5) 7 5_745 ?
Cs5 I3 Cs5 83.30(3) . 5_745 ?
Cs5 I3 Cs5 99.33(5) 5_745 3_755 ?
Cs5 I3 Cs5 83.30(3) 7 3_755 ?
Cs5 I3 Cs5 168.70(5) . 3_755 ?
Cu1 I3 Cs2 158.91(12) . 2_545 ?
Cu1 I3 Cs5 69.68(6) . 5_745 ?
Cu1 I3 Cs5 101.34(8) . . ?
Cu1 I3 Cs5 101.34(8) . 7 ?
Cu1 I3 Cs5 69.68(6) . 3_755 ?
Cs2 I1 Cs2 110.13(3) 6_765 2_445 ?
Cs2 I1 Cs5 77.33(4) 6_765 2_445 ?
Cs2 I1 Cs5 154.11(4) 2_445 7 ?
Cs2 I1 Cs5 95.62(4) 6_765 7 ?
Cs2 I1 Cs5 88.08(4) 6_765 3_755 ?
Cs2 I1 Cs5 100.08(4) 2_445 2_445 ?
Cs2 I1 Cs5 105.89(4) 2_445 3_755 ?
Cs5 I1 Cs5 82.57(3) 7 2_445 ?
Cs5 I1 Cs5 153.35(4) 2_445 3_755 ?
Cs5 I1 Cs5 76.74(4) 7 3_755 ?
Cu1 I1 Cs2 147.79(9) . 6_765 ?
Cu1 I1 Cs2 67.30(9) . 2_445 ?
Cu1 I1 Cs5 92.41(9) . 7 ?
Cu1 I1 Cs5 63.53(7) . 3_755 ?
Cu1 I1 Cs5 134.74(8) . 2_445 ?
Cu2 I1 Cs2 154.63(12) . 6_765 ?
Cu2 I1 Cs2 84.08(13) . 2_445 ?
Cu2 I1 Cs5 70.99(14) . 7 ?
Cu2 I1 Cs5 108.69(17) . 3_755 ?
Cu2 I1 Cs5 79.56(14) . 2_445 ?
Cu2 I1 Cu1 56.63(14) . . ?
Cs2 I2 Cs2 160.55(6) 2_445 1_554 ?
Cs2 I2 Cs5 90.91(4) 1_554 4_644 ?
Cs2 I2 Cs5 77.60(4) 1_554 5_745 ?
Cs2 I2 Cs5 75.61(3) 2_445 4_644 ?
Cs2 I2 Cs5 113.92(4) 2_445 5_745 ?
Cs2 I2 Cs5 75.61(3) 2_445 6_765 ?
Cs2 I2 Cs5 113.92(4) 2_445 3_755 ?
Cs2 I2 Cs5 77.60(4) 1_554 3_755 ?
Cs2 I2 Cs5 90.91(4) 1_554 6_765 ?
Cs5 I2 Cs5 167.10(5) 3_755 4_644 ?
Cs5 I2 Cs5 90.87(5) 4_644 6_765 ?
Cs5 I2 Cs5 99.46(5) 3_755 5_745 ?
Cs5 I2 Cs5 167.10(5) 5_745 6_765 ?
Cs5 I2 Cs5 83.54(3) 3_755 6_765 ?
Cs5 I2 Cs5 83.54(3) 5_745 4_644 ?
Cu1 I2 Cs2 128.89(11) . 1_554 ?
Cu1 I2 Cs2 70.56(10) . 2_445 ?
Cu1 I2 Cs5 70.14(6) . 3_755 ?
Cu1 I2 Cs5 122.42(6) . 4_644 ?
Cu1 I2 Cs5 122.42(6) . 6_765 ?
Cu1 I2 Cs5 70.14(6) . 5_745 ?
I3 Cs5 Cs2 91.86(3) 5_745 5_746 ?
I3 Cs5 Cs2 171.44(4) . 5_746 ?
I3 Cs5 I3 96.70(3) . 5_745 ?
I3 Cs5 I1 138.51(4) 5_745 2_545 ?
I3 Cs5 I1 61.20(3) 5_745 3_745 ?
I3 Cs5 I1 69.26(4) 5_745 7 ?
I3 Cs5 I1 63.22(4) . 7 ?
I3 Cs5 I1 68.70(4) . 3_745 ?
I3 Cs5 I1 123.97(4) . 2_545 ?
I3 Cs5 I2 136.91(4) . 6_756 ?
I3 Cs5 I2 132.60(5) . 5_745 ?
I3 Cs5 I2 62.60(4) 5_745 6_756 ?
I3 Cs5 I4 67.21(4) . 2_545 ?
I3 Cs5 I4 137.92(5) 5_745 2_545 ?
I3 Cs5 I4 75.67(4) . . ?
I3 Cs5 Cu1 104.40(7) . 5_745 ?
I3 Cs5 Cu2 49.90(9) . . ?
I3 Cs5 Cu2 104.89(7) 5_745 . ?
I1 Cs5 Cs2 47.56(3) 2_545 5_746 ?
I1 Cs5 Cs2 115.87(3) 3_745 5_746 ?
I1 Cs5 Cs2 120.52(4) 7 5_746 ?
I1 Cs5 I1 122.65(3) 2_545 3_745 ?
I1 Cs5 I1 133.37(4) 7 2_545 ?
I1 Cs5 I1 103.26(4) 7 3_745 ?
I1 Cs5 I2 88.44(4) 2_545 6_756 ?
I1 Cs5 I2 73.90(3) 7 6_756 ?
I2 Cs5 Cs2 51.03(3) 5_745 5_746 ?
I2 Cs5 Cs2 48.33(3) 6_756 5_746 ?
I2 Cs5 I3 69.10(4) 5_745 5_745 ?
I2 Cs5 I1 64.88(4) 5_745 3_745 ?
I2 Cs5 I1 136.94(4) 5_745 7 ?
I2 Cs5 I1 120.21(4) 6_756 3_745 ?
I2 Cs5 I1 76.46(4) 5_745 2_545 ?
I2 Cs5 I2 77.75(2) 5_745 6_756 ?
I2 Cs5 I4 92.94(4) 5_745 2_545 ?
I2 Cs5 Cu2 173.17(7) 5_745 . ?
I4 Cs5 Cs2 106.11(4) 2_545 5_746 ?
I4 Cs5 Cs2 98.47(4) . 5_746 ?
I4 Cs5 I3 133.43(5) . 5_745 ?
I4 Cs5 I1 76.74(4) 2_545 3_745 ?
I4 Cs5 I1 64.29(4) 2_545 2_545 ?
I4 Cs5 I1 71.52(4) . 2_545 ?
I4 Cs5 I1 143.36(4) . 3_745 ?
I4 Cs5 I1 66.40(4) . 7 ?
I4 Cs5 I1 125.96(4) 2_545 7 ?
I4 Cs5 I2 152.65(5) 2_545 6_756 ?
I4 Cs5 I2 146.51(5) . 5_745 ?
I4 Cs5 I2 91.66(4) . 6_756 ?
I4 Cs5 I4 82.01(3) . 2_545 ?
I4 Cs5 Cu1 171.92(7) . 5_745 ?
I4 Cs5 Cu2 36.34(8) . . ?
I4 Cs5 Cu2 93.79(8) 2_545 . ?
Cu1 Cs5 Cs2 82.29(6) 5_745 5_746 ?
Cu1 Cs5 I3 38.53(6) 5_745 5_745 ?
Cu1 Cs5 I1 106.23(7) 5_745 7 ?
Cu1 Cs5 I1 114.04(7) 5_745 2_545 ?
Cu1 Cs5 I1 39.42(5) 5_745 3_745 ?
Cu1 Cs5 I2 37.75(7) 5_745 5_745 ?
Cu1 Cs5 I2 82.82(6) 5_745 6_756 ?
Cu1 Cs5 I4 105.57(6) 5_745 2_545 ?
Cu1 Cs5 Cu2 138.29(10) 5_745 . ?
Cu2 Cs5 Cs2 127.67(9) . 5_746 ?
Cu2 Cs5 I1 107.63(8) . 2_545 ?
Cu2 Cs5 I1 36.45(6) . 7 ?
Cu2 Cs5 I1 115.65(9) . 3_745 ?
Cu2 Cs5 I2 96.70(9) . 6_756 ?
Cs2 I4 Cs5 91.38(4) . 2_445 ?
Cs2 I4 Cs5 109.27(5) . . ?
Cs2 I4 Cs5 91.38(4) . 8_556 ?
Cs2 I4 Cs5 109.27(5) . 7 ?
Cs5 I4 Cs5 91.96(6) 7 . ?
Cs5 I4 Cs5 86.94(3) . 8_556 ?
Cs5 I4 Cs5 86.24(5) 8_556 2_445 ?
Cs5 I4 Cs5 158.40(6) . 2_445 ?
Cs5 I4 Cs5 158.40(6) 7 8_556 ?
Cs5 I4 Cs5 86.94(3) 7 2_445 ?
Cu2 I4 Cs2 171.23(19) . . ?
Cu2 I4 Cs5 82.24(13) . 2_445 ?
Cu2 I4 Cs5 76.53(12) . . ?
Cu2 I4 Cs5 76.54(12) . 7 ?
Cu2 I4 Cs5 82.24(13) . 8_556 ?
Cs2 Cu1 Cs5 114.95(8) 2_445 5_745 ?
Cs2 Cu1 Cs5 114.95(8) 2_445 3_755 ?
I3 Cu1 Cs2 167.88(16) . 2_445 ?
I3 Cu1 I1 102.50(11) . . ?
I3 Cu1 I1 102.50(11) . 7 ?
I3 Cu1 Cs5 71.78(8) . 3_755 ?
I3 Cu1 Cs5 71.78(8) . 5_745 ?
I1 Cu1 Cs2 70.60(8) . 2_445 ?
I1 Cu1 Cs2 70.60(8) 7 2_445 ?
I1 Cu1 I1 104.28(15) 7 . ?
I1 Cu1 Cs5 174.27(15) 7 3_755 ?
I1 Cu1 Cs5 174.27(15) . 5_745 ?
I1 Cu1 Cs5 77.05(4) . 3_755 ?
I1 Cu1 Cs5 77.05(4) 7 5_745 ?
I2 Cu1 Cs2 70.48(10) . 2_445 ?
I2 Cu1 I3 121.63(17) . . ?
I2 Cu1 I1 112.05(11) . 7 ?
I2 Cu1 I1 112.05(11) . . ?
I2 Cu1 Cs5 72.11(8) . 5_745 ?
I2 Cu1 Cs5 72.11(8) . 3_755 ?
Cs5 Cu1 Cs5 101.08(10) 5_745 3_755 ?
Cu2 Cu1 Cs2 86.2(2) . 2_445 ?
Cu2 Cu1 I3 81.6(2) . . ?
Cu2 Cu1 I1 57.54(10) . 7 ?
Cu2 Cu1 I1 57.54(10) . . ?
Cu2 Cu1 I2 156.7(2) . . ?
Cu2 Cu1 Cs5 120.13(11) . 3_755 ?
Cu2 Cu1 Cs5 120.13(11) . 5_745 ?
I1 Cu2 I1 117.2(2) . 7 ?
I1 Cu2 Cs5 72.56(9) 7 . ?
I1 Cu2 Cs5 149.7(3) 7 7 ?
I1 Cu2 Cs5 149.7(3) . . ?
I1 Cu2 Cs5 72.57(9) . 7 ?
Cs5 Cu2 Cs5 85.88(14) 7 . ?
I4 Cu2 I1 120.10(11) . 7 ?
I4 Cu2 I1 120.10(11) . . ?
I4 Cu2 Cs5 67.12(11) . 7 ?
I4 Cu2 Cs5 67.12(11) . . ?
I4 Cu2 Cu1 157.5(3) . . ?
Cu1 Cu2 I1 65.84(12) . . ?
Cu1 Cu2 I1 65.84(12) . 7 ?
Cu1 Cu2 Cs5 96.96(18) . . ?
Cu1 Cu2 Cs5 96.96(18) . 7 ?

_olex2_submission_special_instructions 'No special instructions were received'
