# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_K4ClZn11In9S26
_database_code_depnum_ccdc_archive 'CCDC 2242721'
loop_
_audit_author_name
_audit_author_address
Peishaomin
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            K4ClZn11In9S26
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         K4ClZn11In9S26
_chemical_formula_sum            'Cl2 In18 K8 S52 Zn22'
_chemical_formula_weight         5556.16
_chemical_absolute_configuration ?
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_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           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   19.2949(5)
_cell_length_b                   20.0074(5)
_cell_length_c                   12.6064(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4866.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3730
_cell_measurement_theta_min      2.0200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.792
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5177
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.102
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12073
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3723
_reflns_number_total             3945
_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_refine_diff_density_max         5.542
_refine_diff_density_min         -2.482
_refine_diff_density_rms         0.523
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.002
_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)+(0.0800P)²+64.7498P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94398
 0.05602
2. Shared sites
{Zn1, In1}
{Zn2, In2}
{Zn3, In3}
{Zn5, In5}
{Zn4, In4}
{Zn11, In11}
{Zn6, In6}
{Zn7, In7}
{Zn8, In8}
{Zn9, In9}
{Zn10, In10}
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(In1)
Uanis(Zn2) = Uanis(In2)
Uanis(Zn3) = Uanis(In3)
Uanis(Zn5) = Uanis(In5)
Uanis(Zn4) = Uanis(In4)
Uanis(Zn11) = Uanis(In11)
Uanis(Zn6) = Uanis(In6)
Uanis(Zn7) = Uanis(In7)
Uanis(Zn8) = Uanis(In8)
Uanis(Zn9) = Uanis(In9)
Uanis(Zn10) = Uanis(In10)
4. Others
 Fixed Sof: Zn1(0.25) Zn2(0.5) Zn3(0.2) Zn4(0.4) Zn5(0.2) Zn6(0.5) Zn7(0.65)
 Zn8(0.8) Zn9(0.75) Zn10(0.8) Zn11(0.45) In1(0.25) In2(0.5) In3(0.8) In4(0.6)
 In5(0.3) In6(0.5) In7(0.35) In8(0.2) In9(0.25) In10(0.2) In11(0.55)
;
_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
K1 K 0.0000 0.6373(3) 0.2731(5) 0.0516(15) Uani 1 2 d S T P . .
K2 K 0.3750(2) 0.3459(2) 0.2704(4) 0.0510(11) Uani 1 1 d . . . . .
K3 K 0.0000 0.2225(4) 0.4685(5) 0.0569(17) Uani 1 2 d S T P . .
Zn1 Zn 0.0000 0.33232(7) 0.07758(16) 0.0103(3) Uani 0.5 2 d S T P . .
Zn2 Zn 0.10111(5) 0.05562(5) 0.32156(12) 0.0136(2) Uani 0.5 1 d . . P . .
Zn3 Zn 0.29577(5) 0.16491(5) 0.06898(9) 0.0154(2) Uani 0.2 1 d . . P . .
Zn4 Zn 0.10284(5) 0.39273(5) 0.31969(12) 0.0146(2) Uani 0.4 1 d . . P . .
Zn5 Zn 0.0000 0.00367(8) 0.06795(15) 0.0106(3) Uani 0.4 2 d S T P . .
Zn6 Zn 0.09802(5) 0.16909(5) 0.07969(13) 0.0183(3) Uani 0.5 1 d . . P . .
Zn7 Zn 0.19842(6) 0.33080(7) 0.06862(14) 0.0177(3) Uani 0.65 1 d . . P . .
Zn8 Zn 0.19646(5) 0.00193(7) 0.07155(14) 0.0134(3) Uani 0.8 1 d . . P . .
Zn9 Zn 0.29639(5) 0.05456(5) 0.31440(15) 0.0188(3) Uani 0.75 1 d . . P . .
Zn10 Zn 0.09910(5) 0.49916(7) 0.06907(14) 0.0155(2) Uani 0.8 1 d . . P . .
Zn11 Zn 0.20052(5) 0.22135(5) 0.32137(12) 0.0175(2) Uani 0.45 1 d . . P . .
S1 S 0.09402(17) 0.17052(15) 0.2680(3) 0.0174(7) Uani 1 1 d . . . . .
S2 S 0.20463(17) 0.33446(14) 0.2576(3) 0.0154(7) Uani 1 1 d . . . . .
S3 S 0.0000 0.3303(2) 0.2688(4) 0.0159(9) Uani 1 2 d S T P . .
S4 S 0.40057(15) 0.22219(15) 0.4994(3) 0.0147(7) Uani 1 1 d . . . . .
S5 S 0.30442(16) 0.28117(15) 0.0136(3) 0.0131(7) Uani 1 1 d . . . . .
S6 S 0.09957(14) 0.06169(17) 0.5145(3) 0.0140(7) Uani 1 1 d . . . . .
S7 S 0.40353(16) 0.11309(16) 0.0123(3) 0.0136(6) Uani 1 1 d . . . . .
S8 S 0.0000 0.1166(2) -0.0004(4) 0.0157(9) Uani 1 2 d S T P . .
S9 S 0.0000 0.4442(2) 0.0024(4) 0.0148(9) Uani 1 2 d S T P . .
S10 S 0.30539(16) 0.16871(14) 0.2623(3) 0.0147(7) Uani 1 1 d . . . . .
S11 S 0.30150(15) 0.49478(15) 0.2589(3) 0.0160(7) Uani 1 1 d . . . . .
S12 S 0.40055(14) 0.00505(16) 0.2568(3) 0.0153(7) Uani 1 1 d . . . . .
S13 S 0.20229(14) 0.44485(14) 0.0068(3) 0.0130(7) Uani 1 1 d . . . . .
S14 S 0.0000 0.0060(2) 0.7617(4) 0.0157(9) Uani 1 2 d S T P . .
S15 S 0.19338(16) 0.11133(15) 0.0009(3) 0.0167(7) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.2241(2) 0.6982(5) 0.0295(10) Uani 1 2 d S T P . .
In1 In 0.0000 0.33232(7) 0.07758(16) 0.0103(3) Uani 0.5 2 d S T P . .
In2 In 0.10111(5) 0.05562(5) 0.32156(12) 0.0136(2) Uani 0.5 1 d . . P . .
In3 In 0.29577(5) 0.16491(5) 0.06898(9) 0.0154(2) Uani 0.8 1 d . . P . .
In4 In 0.10284(5) 0.39273(5) 0.31969(12) 0.0146(2) Uani 0.6 1 d . . P . .
In5 In 0.0000 0.00367(8) 0.06795(15) 0.0106(3) Uani 0.6 2 d S T P . .
In6 In 0.09802(5) 0.16909(5) 0.07969(13) 0.0183(3) Uani 0.5 1 d . . P . .
In7 In 0.19842(6) 0.33080(7) 0.06862(14) 0.0177(3) Uani 0.35 1 d . . P . .
In8 In 0.19646(5) 0.00193(7) 0.07155(14) 0.0134(3) Uani 0.2 1 d . . P . .
In9 In 0.29639(5) 0.05456(5) 0.31440(15) 0.0188(3) Uani 0.25 1 d . . P . .
In10 In 0.09910(5) 0.49916(7) 0.06907(14) 0.0155(2) Uani 0.2 1 d . . P . .
In11 In 0.20052(5) 0.22135(5) 0.32137(12) 0.0175(2) Uani 0.55 1 d . . 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
K1 K2 4.820(6) 8 ?
K1 K2 4.820(6) 5_455 ?
K1 K3 4.755(9) 2_564 ?
K1 Zn1 3.887(7) 2_565 ?
K1 S9 3.320(8) 2_565 ?
K1 S12 3.275(6) 5_455 ?
K1 S12 3.275(6) 8 ?
K1 Cl1 2.930(7) 2_564 ?
K1 In1 3.887(7) 2_565 ?
K2 K1 4.820(6) 5_545 ?
K2 K2 4.822(8) 4_655 ?
K2 K3 4.708(7) 6_554 ?
K2 Zn6 3.945(5) 6 ?
K2 S2 3.300(6) . ?
K2 S5 3.743(6) . ?
K2 S6 3.750(6) 6_554 ?
K2 S10 3.792(5) . ?
K2 S11 3.303(5) . ?
K2 S15 3.304(6) 6 ?
K2 Cl1 2.932(5) 6_554 ?
K2 In6 3.945(5) 6 ?
K3 K1 4.755(9) 2_565 ?
K3 K2 4.708(7) 7_455 ?
K3 K2 4.708(7) 6 ?
K3 S1 3.281(6) 4 ?
K3 S1 3.281(6) . ?
K3 S3 3.315(8) . ?
K3 S6 3.792(7) 4 ?
K3 S6 3.792(7) . ?
K3 Cl1 2.896(8) . ?
Zn1 K1 3.887(7) 2_564 ?
Zn1 S3 2.411(5) . ?
Zn1 S4 2.417(3) 6_554 ?
Zn1 S4 2.417(3) 7_454 ?
Zn1 S9 2.431(5) . ?
Zn2 S1 2.400(3) . ?
Zn2 S6 2.435(4) . ?
Zn2 S11 2.374(3) 8_545 ?
Zn2 S14 2.428(3) 2_554 ?
Zn3 S5 2.434(3) . ?
Zn3 S7 2.431(3) . ?
Zn3 S10 2.445(4) . ?
Zn3 S15 2.406(3) . ?
Zn4 S2 2.414(3) . ?
Zn4 S3 2.431(3) . ?
Zn4 S7 2.434(4) 6 ?
Zn4 S12 2.384(3) 8 ?
Zn5 S6 2.420(3) 3_554 ?
Zn5 S6 2.420(3) 2_554 ?
Zn5 S8 2.419(5) . ?
Zn5 S14 2.450(5) 2_554 ?
Zn6 K2 3.945(5) 6_554 ?
Zn6 S1 2.375(4) . ?
Zn6 S4 2.399(3) 6_554 ?
Zn6 S8 2.387(3) . ?
Zn6 S15 2.389(3) . ?
Zn7 S2 2.387(4) . ?
Zn7 S4 2.352(3) 6_554 ?
Zn7 S5 2.377(3) . ?
Zn7 S13 2.412(3) . ?
Zn8 S6 2.373(3) 3_554 ?
Zn8 S11 2.366(4) 8_545 ?
Zn8 S13 2.405(3) 8_545 ?
Zn8 S15 2.364(3) . ?
Zn9 S10 2.383(3) . ?
Zn9 S11 2.343(3) 8_545 ?
Zn9 S12 2.355(3) . ?
Zn9 S13 2.426(4) 6 ?
Zn10 S7 2.390(3) 8 ?
Zn10 S9 2.360(3) . ?
Zn10 S12 2.369(4) 8 ?
Zn10 S13 2.400(3) . ?
Zn11 S1 2.390(3) . ?
Zn11 S2 2.403(3) . ?
Zn11 S5 2.426(4) 6 ?
Zn11 S10 2.400(3) . ?
S3 Zn4 2.431(3) 4 ?
S3 In4 2.431(3) 4 ?
S4 Zn1 2.417(3) 6 ?
S4 Zn6 2.399(3) 6 ?
S4 Zn7 2.352(3) 6 ?
S4 In1 2.417(3) 6 ?
S4 In6 2.399(3) 6 ?
S4 In7 2.352(3) 6 ?
S5 Zn11 2.426(4) 6_554 ?
S5 In11 2.426(4) 6_554 ?
S6 K2 3.751(6) 6 ?
S6 Zn5 2.420(3) 2 ?
S6 Zn8 2.373(3) 3 ?
S6 In5 2.420(3) 2 ?
S6 In8 2.373(3) 3 ?
S7 Zn4 2.434(4) 6_554 ?
S7 Zn10 2.390(3) 8_545 ?
S7 In4 2.434(4) 6_554 ?
S7 In10 2.390(3) 8_545 ?
S8 Zn6 2.387(3) 4 ?
S8 In6 2.387(3) 4 ?
S9 K1 3.319(8) 2_564 ?
S9 Zn10 2.360(3) 4 ?
S9 In10 2.360(3) 4 ?
S11 Zn2 2.374(3) 8 ?
S11 Zn8 2.366(4) 8 ?
S11 Zn9 2.343(3) 8 ?
S11 In2 2.374(3) 8 ?
S11 In8 2.366(4) 8 ?
S11 In9 2.343(3) 8 ?
S12 K1 3.275(6) 5_545 ?
S12 Zn4 2.384(3) 8_545 ?
S12 Zn10 2.369(4) 8_545 ?
S12 In4 2.384(3) 8_545 ?
S12 In10 2.369(4) 8_545 ?
S13 Zn8 2.405(3) 8 ?
S13 Zn9 2.426(4) 6_554 ?
S13 In8 2.405(3) 8 ?
S13 In9 2.426(4) 6_554 ?
S14 Zn2 2.428(3) 2 ?
S14 Zn2 2.428(3) 3 ?
S14 Zn5 2.450(5) 2 ?
S14 In2 2.428(3) 2 ?
S14 In2 2.428(3) 3 ?
S14 In5 2.450(5) 2 ?
S15 K2 3.305(6) 6_554 ?
Cl1 K1 2.930(7) 2_565 ?
Cl1 K2 2.932(5) 7_455 ?
Cl1 K2 2.932(5) 6 ?

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
K2 K1 K2 60.03(12) 8 5_455 ?
K3 K1 K2 58.90(11) 2_564 8 ?
K3 K1 K2 58.90(11) 2_564 5_455 ?
Zn1 K1 K2 82.62(11) 2_565 5_455 ?
Zn1 K1 K2 82.62(11) 2_565 8 ?
Zn1 K1 K3 134.85(17) 2_565 2_564 ?
S9 K1 K2 115.56(16) 2_565 5_455 ?
S9 K1 K2 115.56(16) 2_565 8 ?
S9 K1 K3 173.3(2) 2_565 2_564 ?
S9 K1 Zn1 38.42(11) 2_565 2_565 ?
S9 K1 In1 38.42(11) 2_565 2_565 ?
S12 K1 K2 113.95(8) 5_455 5_455 ?
S12 K1 K2 172.85(14) 5_455 8 ?
S12 K1 K2 172.85(14) 8 5_455 ?
S12 K1 K2 113.95(8) 8 8 ?
S12 K1 K3 115.22(16) 5_455 2_564 ?
S12 K1 K3 115.22(16) 8 2_564 ?
S12 K1 Zn1 100.85(15) 8 2_565 ?
S12 K1 Zn1 100.85(15) 5_455 2_565 ?
S12 K1 S9 69.98(13) 5_455 2_565 ?
S12 K1 S9 69.98(13) 8 2_565 ?
S12 K1 S12 71.74(15) 5_455 8 ?
S12 K1 In1 100.85(15) 5_455 2_565 ?
S12 K1 In1 100.85(15) 8 2_565 ?
Cl1 K1 K2 34.71(9) 2_564 5_455 ?
Cl1 K1 K2 34.71(9) 2_564 8 ?
Cl1 K1 K3 35.07(16) 2_564 2_564 ?
Cl1 K1 Zn1 99.8(2) 2_564 2_565 ?
Cl1 K1 S9 138.2(3) 2_564 2_565 ?
Cl1 K1 S12 138.14(14) 2_564 8 ?
Cl1 K1 S12 138.14(14) 2_564 5_455 ?
Cl1 K1 In1 99.8(2) 2_564 2_565 ?
In1 K1 K2 82.62(11) 2_565 8 ?
In1 K1 K2 82.62(11) 2_565 5_455 ?
In1 K1 K3 134.85(17) 2_565 2_564 ?
In1 K1 Zn1 0.00(4) 2_565 2_565 ?
K1 K2 K2 59.98(6) 5_545 4_655 ?
K3 K2 K1 59.86(11) 6_554 5_545 ?
K3 K2 K2 59.19(7) 6_554 4_655 ?
Zn6 K2 K1 82.03(11) 6 5_545 ?
Zn6 K2 K2 82.43(6) 6 4_655 ?
Zn6 K2 K3 135.17(11) 6 6_554 ?
S2 K2 K1 116.03(12) . 5_545 ?
S2 K2 K2 175.14(9) . 4_655 ?
S2 K2 K3 116.79(14) . 6_554 ?
S2 K2 Zn6 100.04(12) . 6 ?
S2 K2 S5 64.60(11) . . ?
S2 K2 S6 97.03(13) . 6_554 ?
S2 K2 S10 65.22(10) . . ?
S2 K2 S11 68.43(10) . . ?
S2 K2 S15 70.30(12) . 6 ?
S2 K2 In6 100.04(12) . 6 ?
S5 K2 K1 83.61(11) . 5_545 ?
S5 K2 K2 111.35(8) . 4_655 ?
S5 K2 K3 52.19(8) . 6_554 ?
S5 K2 Zn6 151.21(14) . 6 ?
S5 K2 S6 58.28(10) . 6_554 ?
S5 K2 S10 61.60(9) . . ?
S5 K2 In6 151.21(14) . 6 ?
S6 K2 K1 111.57(12) 6_554 5_545 ?
S6 K2 K2 82.49(8) 6_554 4_655 ?
S6 K2 K3 51.77(11) 6_554 6_554 ?
S6 K2 Zn6 150.50(14) 6_554 6 ?
S6 K2 S10 118.95(14) 6_554 . ?
S6 K2 In6 150.50(14) 6_554 6 ?
S10 K2 K1 50.81(8) . 5_545 ?
S10 K2 K2 110.75(8) . 4_655 ?
S10 K2 K3 83.57(12) . 6_554 ?
S10 K2 Zn6 90.13(11) . 6 ?
S10 K2 In6 90.13(11) . 6 ?
S11 K2 K1 174.98(14) . 5_545 ?
S11 K2 K2 115.44(9) . 4_655 ?
S11 K2 K3 116.53(15) . 6_554 ?
S11 K2 Zn6 99.70(12) . 6 ?
S11 K2 S5 96.76(13) . . ?
S11 K2 S6 64.76(10) . 6_554 ?
S11 K2 S10 133.61(15) . . ?
S11 K2 S15 68.49(11) . 6 ?
S11 K2 In6 99.70(12) . 6 ?
S15 K2 K1 114.70(14) 6 5_545 ?
S15 K2 K2 113.54(10) 6 4_655 ?
S15 K2 K3 172.15(15) 6 6_554 ?
S15 K2 Zn6 37.17(8) 6 6 ?
S15 K2 S5 134.80(15) 6 . ?
S15 K2 S6 132.91(14) 6 6_554 ?
S15 K2 S10 97.14(13) 6 . ?
S15 K2 In6 37.17(8) 6 6 ?
Cl1 K2 K1 34.68(12) 6_554 5_545 ?
Cl1 K2 K2 34.69(12) 6_554 4_655 ?
Cl1 K2 K3 35.86(13) 6_554 6_554 ?
Cl1 K2 Zn6 99.32(16) 6_554 6 ?
Cl1 K2 S2 140.45(18) 6_554 . ?
Cl1 K2 S5 82.30(15) 6_554 . ?
Cl1 K2 S6 82.02(15) 6_554 6_554 ?
Cl1 K2 S10 80.62(13) 6_554 . ?
Cl1 K2 S11 140.36(19) 6_554 . ?
Cl1 K2 S15 136.5(2) 6_554 6 ?
Cl1 K2 In6 99.32(16) 6_554 6 ?
In6 K2 K1 82.03(11) 6 5_545 ?
In6 K2 K2 82.43(6) 6 4_655 ?
In6 K2 K3 135.17(11) 6 6_554 ?
In6 K2 Zn6 0.00(4) 6 6 ?
K2 K3 K1 61.24(11) 7_455 2_565 ?
K2 K3 K1 61.24(11) 6 2_565 ?
K2 K3 K2 61.61(14) 6 7_455 ?
S1 K3 K1 144.02(11) 4 2_565 ?
S1 K3 K1 144.02(11) . 2_565 ?
S1 K3 K2 104.33(12) . 6 ?
S1 K3 K2 144.5(2) . 7_455 ?
S1 K3 K2 144.5(2) 4 6 ?
S1 K3 K2 104.32(12) 4 7_455 ?
S1 K3 S1 67.14(17) . 4 ?
S1 K3 S3 67.72(16) . . ?
S1 K3 S3 67.72(16) 4 . ?
S1 K3 S6 97.40(18) 4 . ?
S1 K3 S6 64.44(12) . . ?
S1 K3 S6 64.44(12) 4 4 ?
S1 K3 S6 97.40(18) . 4 ?
S3 K3 K1 103.3(2) . 2_565 ?
S3 K3 K2 143.42(13) . 6 ?
S3 K3 K2 143.42(13) . 7_455 ?
S3 K3 S6 131.90(17) . . ?
S3 K3 S6 131.90(17) . 4 ?
S6 K3 K1 112.16(16) . 2_565 ?
S6 K3 K1 112.16(16) 4 2_565 ?
S6 K3 K2 83.65(15) . 7_455 ?
S6 K3 K2 50.98(11) . 6 ?
S6 K3 K2 83.65(15) 4 6 ?
S6 K3 K2 50.98(11) 4 7_455 ?
S6 K3 S6 60.88(14) 4 . ?
Cl1 K3 K1 35.54(15) . 2_565 ?
Cl1 K3 K2 36.38(10) . 7_455 ?
Cl1 K3 K2 36.38(10) . 6 ?
Cl1 K3 S1 140.70(17) . . ?
Cl1 K3 S1 140.70(17) . 4 ?
Cl1 K3 S3 138.8(3) . . ?
Cl1 K3 S6 81.74(19) . 4 ?
Cl1 K3 S6 81.74(19) . . ?
S3 Zn1 K1 171.98(14) . 2_564 ?
S3 Zn1 S4 113.57(11) . 6_554 ?
S3 Zn1 S4 113.57(11) . 7_454 ?
S3 Zn1 S9 113.92(16) . . ?
S4 Zn1 K1 70.61(10) 6_554 2_564 ?
S4 Zn1 K1 70.61(10) 7_454 2_564 ?
S4 Zn1 S4 105.09(16) 7_454 6_554 ?
S4 Zn1 S9 104.88(12) 7_454 . ?
S4 Zn1 S9 104.88(12) 6_554 . ?
S9 Zn1 K1 58.06(14) . 2_564 ?
S1 Zn2 S6 103.45(13) . . ?
S1 Zn2 S14 110.67(14) . 2_554 ?
S11 Zn2 S1 116.28(12) 8_545 . ?
S11 Zn2 S6 111.57(12) 8_545 . ?
S11 Zn2 S14 105.79(13) 8_545 2_554 ?
S14 Zn2 S6 109.03(13) 2_554 . ?
S5 Zn3 S10 104.52(11) . . ?
S7 Zn3 S5 105.35(11) . . ?
S7 Zn3 S10 103.96(12) . . ?
S15 Zn3 S5 112.32(11) . . ?
S15 Zn3 S7 114.05(12) . . ?
S15 Zn3 S10 115.58(12) . . ?
S2 Zn4 S3 109.27(13) . . ?
S2 Zn4 S7 109.96(12) . 6 ?
S3 Zn4 S7 101.39(14) . 6 ?
S12 Zn4 S2 111.70(12) 8 . ?
S12 Zn4 S3 111.99(13) 8 . ?
S12 Zn4 S7 112.06(12) 8 6 ?
S6 Zn5 S6 105.11(15) 2_554 3_554 ?
S6 Zn5 S14 103.59(11) 2_554 2_554 ?
S6 Zn5 S14 103.59(11) 3_554 2_554 ?
S8 Zn5 S6 113.94(11) . 2_554 ?
S8 Zn5 S6 113.94(11) . 3_554 ?
S8 Zn5 S14 115.39(16) . 2_554 ?
S1 Zn6 K2 173.20(10) . 6_554 ?
S1 Zn6 S4 114.26(12) . 6_554 ?
S1 Zn6 S8 113.71(14) . . ?
S1 Zn6 S15 116.51(13) . . ?
S4 Zn6 K2 69.55(11) 6_554 6_554 ?
S8 Zn6 K2 69.71(13) . 6_554 ?
S8 Zn6 S4 103.26(14) . 6_554 ?
S8 Zn6 S15 102.82(13) . . ?
S15 Zn6 K2 56.69(11) . 6_554 ?
S15 Zn6 S4 104.74(13) . 6_554 ?
S2 Zn7 S13 106.96(12) . . ?
S4 Zn7 S2 115.14(13) 6_554 . ?
S4 Zn7 S5 113.72(12) 6_554 . ?
S4 Zn7 S13 109.38(12) 6_554 . ?
S5 Zn7 S2 105.12(12) . . ?
S5 Zn7 S13 105.92(12) . . ?
S6 Zn8 S13 106.39(12) 3_554 8_545 ?
S11 Zn8 S6 106.44(12) 8_545 3_554 ?
S11 Zn8 S13 107.24(12) 8_545 8_545 ?
S15 Zn8 S6 111.26(12) . 3_554 ?
S15 Zn8 S11 115.63(13) . 8_545 ?
S15 Zn8 S13 109.41(12) . 8_545 ?
S10 Zn9 S13 105.68(12) . 6 ?
S11 Zn9 S10 117.76(12) 8_545 . ?
S11 Zn9 S12 112.40(12) 8_545 . ?
S11 Zn9 S13 108.04(11) 8_545 6 ?
S12 Zn9 S10 104.83(12) . . ?
S12 Zn9 S13 107.55(12) . 6 ?
S7 Zn10 S13 110.59(12) 8 . ?
S9 Zn10 S7 108.70(14) . 8 ?
S9 Zn10 S12 112.40(14) . 8 ?
S9 Zn10 S13 110.17(13) . . ?
S12 Zn10 S7 104.57(13) 8 8 ?
S12 Zn10 S13 110.28(12) 8 . ?
S1 Zn11 S2 109.58(12) . . ?
S1 Zn11 S5 103.81(13) . 6 ?
S1 Zn11 S10 116.80(13) . . ?
S2 Zn11 S5 110.80(12) . 6 ?
S10 Zn11 S2 106.36(12) . . ?
S10 Zn11 S5 109.51(11) . 6 ?
Zn2 S1 K3 96.80(18) . . ?
Zn6 S1 K3 142.36(16) . . ?
Zn6 S1 Zn2 105.53(14) . . ?
Zn6 S1 Zn11 104.99(14) . . ?
Zn11 S1 K3 97.10(15) . . ?
Zn11 S1 Zn2 106.23(14) . . ?
Zn4 S2 K2 139.58(15) . . ?
Zn7 S2 K2 95.79(14) . . ?
Zn7 S2 Zn4 107.31(14) . . ?
Zn7 S2 Zn11 107.66(13) . . ?
Zn11 S2 K2 94.69(12) . . ?
Zn11 S2 Zn4 108.63(13) . . ?
Zn1 S3 K3 140.4(2) . . ?
Zn1 S3 Zn4 104.78(13) . 4 ?
Zn1 S3 Zn4 104.78(13) . . ?
Zn1 S3 In4 104.78(13) . 4 ?
Zn4 S3 K3 97.69(15) . . ?
Zn4 S3 K3 97.69(15) 4 . ?
Zn4 S3 Zn4 109.40(18) 4 . ?
In4 S3 K3 97.69(15) 4 . ?
In4 S3 Zn4 109.40(18) 4 . ?
In4 S3 Zn4 0.00(2) 4 4 ?
Zn1 S4 In1 0.00(10) 6 6 ?
Zn6 S4 Zn1 103.20(13) 6 6 ?
Zn6 S4 In1 103.20(13) 6 6 ?
Zn7 S4 Zn1 106.86(14) 6 6 ?
Zn7 S4 Zn6 105.16(14) 6 6 ?
Zn7 S4 In1 106.86(14) 6 6 ?
Zn7 S4 In6 105.16(14) 6 6 ?
In6 S4 Zn1 103.20(13) 6 6 ?
In6 S4 Zn6 0.00(9) 6 6 ?
In6 S4 In1 103.20(13) 6 6 ?
In7 S4 Zn1 106.86(14) 6 6 ?
In7 S4 Zn6 105.16(14) 6 6 ?
In7 S4 Zn7 0.00(7) 6 6 ?
In7 S4 In1 106.86(14) 6 6 ?
In7 S4 In6 105.16(14) 6 6 ?
Zn3 S5 K2 96.18(12) . . ?
Zn7 S5 K2 85.21(11) . . ?
Zn7 S5 Zn3 104.86(12) . . ?
Zn7 S5 Zn11 105.44(13) . 6_554 ?
Zn7 S5 In11 105.44(13) . 6_554 ?
Zn11 S5 K2 152.30(14) 6_554 . ?
Zn11 S5 Zn3 105.30(12) 6_554 . ?
In11 S5 K2 152.30(14) 6_554 . ?
In11 S5 Zn3 105.30(12) 6_554 . ?
In11 S5 Zn11 0.00(4) 6_554 6_554 ?
K2 S6 K3 77.24(13) 6 . ?
Zn2 S6 K2 151.88(14) . 6 ?
Zn2 S6 K3 84.03(13) . . ?
Zn5 S6 K2 97.50(13) 2 6 ?
Zn5 S6 K3 95.67(11) 2 . ?
Zn5 S6 Zn2 105.13(13) 2 . ?
Zn8 S6 K2 84.31(12) 3 6 ?
Zn8 S6 K3 154.22(14) 3 . ?
Zn8 S6 Zn2 105.45(13) 3 . ?
Zn8 S6 Zn5 104.54(13) 3 2 ?
Zn8 S6 In5 104.54(13) 3 2 ?
In5 S6 K2 97.50(13) 2 6 ?
In5 S6 K3 95.67(11) 2 . ?
In5 S6 Zn2 105.13(13) 2 . ?
In5 S6 Zn5 0.00(6) 2 2 ?
In8 S6 K2 84.31(12) 3 6 ?
In8 S6 K3 154.22(14) 3 . ?
In8 S6 Zn2 105.45(13) 3 . ?
In8 S6 Zn5 104.54(13) 3 2 ?
In8 S6 Zn8 0.00(6) 3 3 ?
In8 S6 In5 104.54(13) 3 2 ?
Zn3 S7 Zn4 105.69(13) . 6_554 ?
Zn3 S7 In4 105.69(13) . 6_554 ?
Zn4 S7 In4 0.00(4) 6_554 6_554 ?
Zn10 S7 Zn3 107.50(13) 8_545 . ?
Zn10 S7 Zn4 104.59(13) 8_545 6_554 ?
Zn10 S7 In4 104.59(13) 8_545 6_554 ?
In10 S7 Zn3 107.50(13) 8_545 . ?
In10 S7 Zn4 104.59(13) 8_545 6_554 ?
In10 S7 Zn10 0.00(9) 8_545 8_545 ?
In10 S7 In4 104.59(13) 8_545 6_554 ?
Zn6 S8 Zn5 105.09(14) 4 . ?
Zn6 S8 Zn5 105.09(14) . . ?
Zn6 S8 Zn6 104.83(18) . 4 ?
Zn6 S8 In6 104.83(18) . 4 ?
In6 S8 Zn5 105.09(14) 4 . ?
In6 S8 Zn6 0.00(6) 4 4 ?
Zn1 S9 K1 83.52(16) . 2_564 ?
Zn10 S9 K1 122.61(11) 4 2_564 ?
Zn10 S9 K1 122.61(11) . 2_564 ?
Zn10 S9 Zn1 106.87(14) 4 . ?
Zn10 S9 Zn1 106.87(14) . . ?
Zn10 S9 Zn10 108.21(18) 4 . ?
In10 S9 K1 122.61(11) 4 2_564 ?
In10 S9 Zn1 106.87(14) 4 . ?
In10 S9 Zn10 108.21(18) 4 . ?
In10 S9 Zn10 0.00(3) 4 4 ?
Zn3 S10 K2 94.75(11) . . ?
Zn9 S10 K2 156.11(14) . . ?
Zn9 S10 Zn3 103.85(12) . . ?
Zn9 S10 Zn11 105.89(13) . . ?
Zn11 S10 K2 83.12(10) . . ?
Zn11 S10 Zn3 105.01(12) . . ?
Zn2 S11 K2 96.19(12) 8 . ?
Zn2 S11 In2 0.00(8) 8 8 ?
Zn8 S11 K2 95.23(13) 8 . ?
Zn8 S11 Zn2 106.74(12) 8 8 ?
Zn8 S11 In2 106.74(12) 8 8 ?
Zn9 S11 K2 142.53(14) 8 . ?
Zn9 S11 Zn2 106.08(13) 8 8 ?
Zn9 S11 Zn8 106.30(13) 8 8 ?
Zn9 S11 In2 106.08(13) 8 8 ?
Zn9 S11 In8 106.30(13) 8 8 ?
In2 S11 K2 96.19(12) 8 . ?
In8 S11 K2 95.23(13) 8 . ?
In8 S11 Zn2 106.74(12) 8 8 ?
In8 S11 Zn8 0.00(5) 8 8 ?
In8 S11 In2 106.74(12) 8 8 ?
In9 S11 K2 142.53(14) 8 . ?
In9 S11 Zn2 106.08(13) 8 8 ?
In9 S11 Zn8 106.30(13) 8 8 ?
In9 S11 Zn9 0.00(3) 8 8 ?
In9 S11 In2 106.08(13) 8 8 ?
In9 S11 In8 106.30(13) 8 8 ?
Zn4 S12 K1 139.18(14) 8_545 5_545 ?
Zn9 S12 K1 98.10(12) . 5_545 ?
Zn9 S12 Zn4 105.69(13) . 8_545 ?
Zn9 S12 Zn10 109.35(13) . 8_545 ?
Zn9 S12 In4 105.69(13) . 8_545 ?
Zn9 S12 In10 109.35(13) . 8_545 ?
Zn10 S12 K1 95.80(15) 8_545 5_545 ?
Zn10 S12 Zn4 106.58(13) 8_545 8_545 ?
Zn10 S12 In4 106.58(13) 8_545 8_545 ?
In4 S12 K1 139.18(14) 8_545 5_545 ?
In4 S12 Zn4 0.00(4) 8_545 8_545 ?
In10 S12 K1 95.80(15) 8_545 5_545 ?
In10 S12 Zn4 106.58(13) 8_545 8_545 ?
In10 S12 Zn10 0.00(8) 8_545 8_545 ?
In10 S12 In4 106.58(13) 8_545 8_545 ?
Zn7 S13 Zn9 109.13(13) . 6_554 ?
Zn7 S13 In9 109.13(13) . 6_554 ?
Zn8 S13 Zn7 111.39(13) 8 . ?
Zn8 S13 Zn9 109.16(12) 8 6_554 ?
Zn8 S13 In9 109.16(12) 8 6_554 ?
Zn10 S13 Zn7 107.28(13) . . ?
Zn10 S13 Zn8 110.36(12) . 8 ?
Zn10 S13 Zn9 109.47(13) . 6_554 ?
Zn10 S13 In8 110.36(12) . 8 ?
Zn10 S13 In9 109.47(13) . 6_554 ?
In8 S13 Zn7 111.39(13) 8 . ?
In8 S13 Zn8 0.00(10) 8 8 ?
In8 S13 Zn9 109.16(12) 8 6_554 ?
In8 S13 In9 109.16(12) 8 6_554 ?
In9 S13 Zn9 0.00(5) 6_554 6_554 ?
Zn2 S14 Zn2 106.92(18) 2 3 ?
Zn2 S14 Zn5 105.66(12) 2 2 ?
Zn2 S14 Zn5 105.66(12) 3 2 ?
Zn2 S14 In2 106.92(18) 2 3 ?
Zn2 S14 In5 105.66(12) 2 2 ?
Zn2 S14 In5 105.66(12) 3 2 ?
In2 S14 Zn2 106.92(18) 2 3 ?
In2 S14 Zn2 0.00(5) 2 2 ?
In2 S14 Zn2 0.00(8) 3 3 ?
In2 S14 Zn5 105.66(12) 3 2 ?
In2 S14 Zn5 105.66(12) 2 2 ?
In2 S14 In2 106.92(18) 2 3 ?
In2 S14 In5 105.66(12) 3 2 ?
In2 S14 In5 105.66(12) 2 2 ?
In5 S14 Zn5 0.00(7) 2 2 ?
Zn3 S15 K2 121.75(15) . 6_554 ?
Zn6 S15 K2 86.14(13) . 6_554 ?
Zn6 S15 Zn3 105.57(13) . . ?
Zn8 S15 K2 125.55(15) . 6_554 ?
Zn8 S15 Zn3 104.92(13) . . ?
Zn8 S15 Zn6 108.10(14) . . ?
K1 Cl1 K2 110.60(16) 2_565 6 ?
K1 Cl1 K2 110.60(16) 2_565 7_455 ?
K2 Cl1 K2 110.6(2) 7_455 6 ?
K3 Cl1 K1 109.4(3) . 2_565 ?
K3 Cl1 K2 107.76(18) . 7_455 ?
K3 Cl1 K2 107.76(18) . 6 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94398
2 0.05602

####################################################################### 
# 
# 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_K4ClCd11In9S26
_database_code_depnum_ccdc_archive 'CCDC 2283021'
loop_
_audit_author_name
_audit_author_address
ZhangYangPing
;ShanghaiTech University
China
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            K4ClCd11In9S26
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         K4ClCd11In9S26
_chemical_formula_sum            'Cd22 Cl2 In18 K8 S52'
_chemical_formula_weight         6590.38
_chemical_absolute_configuration ?
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   20.0115(4)
_cell_length_b                   20.6874(5)
_cell_length_c                   12.9924(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5378.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2820
_cell_measurement_theta_min      1.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.069
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.074
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4369
_reflns_number_total             4507
_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -4.602
_refine_diff_density_rms         0.577
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0400P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0568
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.02662
 0.97338
;
_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
K1 K 0.0000 0.35968(15) 0.3069(3) 0.0666(10) Uani 1 2 d S T P . .
K2 K 0.12543(13) 0.15550(12) 0.3117(2) 0.0664(7) Uani 1 1 d . . . . .
K3 K 0.0000 0.22512(16) 0.6070(3) 0.0646(11) Uani 1 2 d S T P . .
Cd1 Cd 0.29741(2) 0.16671(2) 0.01011(5) 0.01572(13) Uani 1 1 d . . . . .
Cd2 Cd 0.0000 0.00151(4) 0.00806(8) 0.01593(15) Uani 1 2 d S T P . .
Cd3 Cd 0.40317(2) 0.33095(2) 0.49806(6) 0.01874(13) Uani 1 1 d . . . . .
Cd4 Cd 0.19781(3) 0.32942(2) 0.00766(6) 0.02062(15) Uani 1 1 d . . . . .
Cd5 Cd 0.19400(2) 0.00378(3) 0.00702(7) 0.02001(13) Uani 1 1 d . . . . .
Cd6 Cd 0.20322(2) 0.44663(2) 0.26541(7) 0.01908(12) Uani 1 1 d . . . . .
In1 In 0.0000 0.33272(3) 0.00000(8) 0.01727(16) Uani 1 2 d S T P . .
In2 In 0.40086(2) 0.44387(2) 0.25407(6) 0.01957(13) Uani 1 1 d . . . . .
In3 In 0.40279(2) 0.00069(3) 0.00854(6) 0.02054(13) Uani 1 1 d . . . . .
In4 In 0.30060(2) 0.27810(2) 0.25499(6) 0.02009(13) Uani 1 1 d . . . . .
In5 In 0.39812(2) 0.10895(2) 0.25622(6) 0.01967(12) Uani 1 1 d . . . . .
S1 S 0.40834(9) 0.32870(8) 0.30754(18) 0.0194(4) Uani 1 1 d . . . . .
S2 S 0.29417(10) 0.16404(8) 0.31518(18) 0.0196(4) Uani 1 1 d . . . . .
S3 S 0.0000 0.67181(12) 0.3110(2) 0.0182(6) Uani 1 2 d S T P . .
S4 S 0.09623(9) 0.27797(8) 0.08275(19) 0.0192(4) Uani 1 1 d . . . . .
S5 S 0.30788(9) 0.28119(8) 0.06228(16) 0.0179(4) Uani 1 1 d . . . . .
S6 S 0.09639(8) 0.06494(9) 0.56162(17) 0.0174(4) Uani 1 1 d . . . . .
S7 S 0.40492(9) 0.11759(9) 0.06349(17) 0.0182(4) Uani 1 1 d . . . . .
S8 S 0.0000 0.11123(11) 0.0811(2) 0.0204(6) Uani 1 2 d S T P . .
S9 S 0.0000 0.44037(11) 0.0820(2) 0.0167(5) Uani 1 2 d S T P . .
S10 S 0.19517(9) 0.32969(8) 0.31877(17) 0.0201(4) Uani 1 1 d . . . . .
S11 S 0.19539(8) 0.00792(9) 0.31509(17) 0.0202(4) Uani 1 1 d . . . . .
S12 S 0.09481(8) 0.49529(9) 0.31607(16) 0.0167(4) Uani 1 1 d . . . . .
S13 S 0.20249(8) 0.44542(8) 0.07045(16) 0.0152(4) Uani 1 1 d . . . . .
S14 S 0.0000 0.00712(13) 0.3169(2) 0.0190(6) Uani 1 2 d S T P . .
S15 S 0.19609(9) 0.11523(8) 0.07995(18) 0.0196(4) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.22244(12) 0.3779(3) 0.0330(6) 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
K1 K2 4.914(4) 4 ?
K1 K2 4.914(4) . ?
K1 K3 4.790(5) . ?
K1 In1 4.027(4) . ?
K1 S9 3.366(5) . ?
K1 S12 3.389(3) 4 ?
K1 S12 3.389(3) . ?
K1 Cl1 2.985(4) . ?
K2 K2 5.020(5) 4 ?
K2 K3 4.805(4) . ?
K2 Cd3 4.125(3) 6_554 ?
K2 S2 3.381(3) . ?
K2 S5 3.754(4) 6 ?
K2 S6 3.794(4) . ?
K2 S11 3.359(3) . ?
K2 S15 3.429(4) . ?
K2 Cl1 2.993(3) . ?
K3 K2 4.805(4) 4 ?
K3 S1 3.376(4) 6 ?
K3 S1 3.376(4) 7_455 ?
K3 S3 3.402(4) 2_565 ?
K3 Cl1 2.977(5) . ?
Cd1 S5 2.4723(18) . ?
Cd1 S7 2.4784(19) . ?
Cd1 S10 2.492(2) 6_554 ?
Cd1 S15 2.4635(19) . ?
Cd2 S6 2.4686(18) 3_554 ?
Cd2 S6 2.4686(18) 2_554 ?
Cd2 S8 2.460(3) . ?
Cd2 S14 2.490(3) 2_554 ?
Cd3 K2 4.125(3) 6 ?
Cd3 S1 2.478(2) . ?
Cd3 S4 2.5075(19) 6 ?
Cd3 S8 2.5197(18) 6 ?
Cd3 S15 2.5134(19) 6 ?
Cd4 S2 2.510(3) 6_554 ?
Cd4 S4 2.493(2) . ?
Cd4 S5 2.5200(19) . ?
Cd4 S13 2.5364(18) . ?
Cd5 S6 2.5180(19) 3_554 ?
Cd5 S11 2.505(2) 3_554 ?
Cd5 S13 2.5352(17) 8_545 ?
Cd5 S15 2.4931(19) . ?
Cd6 S10 2.5217(19) . ?
Cd6 S11 2.4781(19) 8 ?
Cd6 S12 2.4805(18) . ?
Cd6 S13 2.533(2) . ?
In1 S3 2.457(3) 2_564 ?
In1 S4 2.4795(19) . ?
In1 S4 2.4794(19) 4 ?
In1 S9 2.469(3) . ?
In2 S1 2.4865(19) . ?
In2 S6 2.508(2) 6_554 ?
In2 S11 2.4684(18) 8 ?
In2 S14 2.5127(17) 5 ?
In3 S7 2.5219(19) . ?
In3 S9 2.5002(17) 5_545 ?
In3 S12 2.503(2) 6_554 ?
In3 S13 2.5285(18) 8_545 ?
In4 S1 2.4920(19) . ?
In4 S2 2.4892(18) . ?
In4 S5 2.509(2) . ?
In4 S10 2.5054(19) . ?
In5 S2 2.493(2) . ?
In5 S3 2.5208(15) 5_545 ?
In5 S7 2.514(2) . ?
In5 S12 2.480(2) 8_545 ?
S1 K3 3.376(4) 6_554 ?
S2 Cd4 2.510(3) 6 ?
S3 K3 3.402(4) 2_564 ?
S3 In1 2.457(3) 2_565 ?
S3 In5 2.5209(15) 5_455 ?
S3 In5 2.5209(15) 8 ?
S4 Cd3 2.5075(19) 6_554 ?
S5 K2 3.754(4) 6_554 ?
S6 Cd2 2.4686(18) 2 ?
S6 Cd5 2.5180(19) 3 ?
S6 In2 2.508(2) 6 ?
S8 Cd3 2.5197(18) 7_454 ?
S8 Cd3 2.5197(18) 6_554 ?
S9 In3 2.5002(17) 8 ?
S9 In3 2.5002(17) 5_455 ?
S10 Cd1 2.492(2) 6 ?
S11 Cd5 2.505(2) 3 ?
S11 Cd6 2.4781(19) 8_545 ?
S11 In2 2.4685(18) 8_545 ?
S12 In3 2.503(2) 6 ?
S12 In5 2.481(2) 8 ?
S13 Cd5 2.5351(17) 8 ?
S13 In3 2.5284(18) 8 ?
S14 Cd2 2.490(3) 2 ?
S14 In2 2.5127(17) 5_445 ?
S14 In2 2.5127(17) 8_545 ?
S15 Cd3 2.5133(19) 6_554 ?
Cl1 K2 2.993(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
K2 K1 K2 61.44(7) 4 . ?
K3 K1 K2 59.35(6) . . ?
K3 K1 K2 59.35(6) . 4 ?
In1 K1 K2 83.88(7) . 4 ?
In1 K1 K2 83.88(7) . . ?
In1 K1 K3 136.51(9) . . ?
S9 K1 K2 115.93(9) . 4 ?
S9 K1 K2 115.93(9) . . ?
S9 K1 K3 174.20(12) . . ?
S9 K1 In1 37.69(6) . . ?
S9 K1 S12 67.66(7) . 4 ?
S9 K1 S12 67.66(7) . . ?
S12 K1 K2 115.16(4) . . ?
S12 K1 K2 175.68(9) . 4 ?
S12 K1 K2 115.16(4) 4 4 ?
S12 K1 K2 175.68(9) 4 . ?
S12 K1 K3 116.91(10) 4 . ?
S12 K1 K3 116.91(10) . . ?
S12 K1 In1 98.59(8) . . ?
S12 K1 In1 98.59(8) 4 . ?
S12 K1 S12 68.09(8) . 4 ?
Cl1 K1 K2 34.77(5) . . ?
Cl1 K1 K2 34.77(5) . 4 ?
Cl1 K1 K3 36.48(9) . . ?
Cl1 K1 In1 100.03(12) . . ?
Cl1 K1 S9 137.72(15) . . ?
Cl1 K1 S12 140.95(8) . . ?
Cl1 K1 S12 140.95(8) . 4 ?
K1 K2 K2 59.28(4) . 4 ?
K3 K2 K1 59.04(6) . . ?
K3 K2 K2 58.51(4) . 4 ?
Cd3 K2 K1 81.85(6) 6_554 . ?
Cd3 K2 K2 82.02(4) 6_554 4 ?
Cd3 K2 K3 134.10(6) 6_554 . ?
S2 K2 K1 117.73(7) . . ?
S2 K2 K2 176.91(5) . 4 ?
S2 K2 K3 119.69(8) . . ?
S2 K2 Cd3 98.52(8) . 6_554 ?
S2 K2 S5 67.37(7) . 6 ?
S2 K2 S6 99.64(8) . . ?
S2 K2 S15 67.21(7) . . ?
S5 K2 K1 83.84(7) 6 . ?
S5 K2 K2 110.82(5) 6 4 ?
S5 K2 K3 52.33(5) 6 . ?
S5 K2 Cd3 151.93(8) 6 6_554 ?
S5 K2 S6 58.97(6) 6 . ?
S6 K2 K1 110.92(7) . . ?
S6 K2 K2 81.19(5) . 4 ?
S6 K2 K3 52.02(6) . . ?
S6 K2 Cd3 149.09(8) . 6_554 ?
S11 K2 K1 173.91(9) . . ?
S11 K2 K2 114.63(5) . 4 ?
S11 K2 K3 118.66(9) . . ?
S11 K2 Cd3 97.62(7) . 6_554 ?
S11 K2 S2 68.36(6) . . ?
S11 K2 S5 99.07(8) . 6 ?
S11 K2 S6 66.66(6) . . ?
S11 K2 S15 67.60(6) . . ?
S15 K2 K1 114.10(9) . . ?
S15 K2 K2 114.35(6) . 4 ?
S15 K2 K3 171.55(9) . . ?
S15 K2 Cd3 37.46(5) . 6_554 ?
S15 K2 S5 134.39(9) . 6 ?
S15 K2 S6 134.01(8) . . ?
Cl1 K2 K1 34.66(6) . . ?
Cl1 K2 K2 33.00(7) . 4 ?
Cl1 K2 K3 36.28(8) . . ?
Cl1 K2 Cd3 97.82(10) . 6_554 ?
Cl1 K2 S2 144.04(10) . . ?
Cl1 K2 S5 83.55(9) . 6 ?
Cl1 K2 S6 81.61(9) . . ?
Cl1 K2 S11 140.02(11) . . ?
Cl1 K2 S15 135.27(12) . . ?
K1 K3 K2 61.61(6) . . ?
K1 K3 K2 61.61(6) . 4 ?
K2 K3 K2 62.98(8) 4 . ?
S1 K3 K1 145.07(6) 6 . ?
S1 K3 K1 145.07(6) 7_455 . ?
S1 K3 K2 143.25(10) 7_455 . ?
S1 K3 K2 143.26(10) 6 4 ?
S1 K3 K2 103.51(6) 6 . ?
S1 K3 K2 103.51(6) 7_455 4 ?
S1 K3 S1 65.83(9) 6 7_455 ?
S1 K3 S3 66.74(8) 6 2_565 ?
S1 K3 S3 66.74(8) 7_455 2_565 ?
S3 K3 K1 105.66(10) 2_565 . ?
S3 K3 K2 144.09(6) 2_565 . ?
S3 K3 K2 144.09(6) 2_565 4 ?
Cl1 K3 K1 36.60(8) . . ?
Cl1 K3 K2 36.51(5) . 4 ?
Cl1 K3 K2 36.51(5) . . ?
Cl1 K3 S1 139.97(9) . 6 ?
Cl1 K3 S1 139.97(9) . 7_455 ?
Cl1 K3 S3 142.25(14) . 2_565 ?
S5 Cd1 S7 104.03(7) . . ?
S5 Cd1 S10 103.88(7) . 6_554 ?
S7 Cd1 S10 103.87(7) . 6_554 ?
S15 Cd1 S5 112.51(6) . . ?
S15 Cd1 S7 115.73(7) . . ?
S15 Cd1 S10 115.43(7) . 6_554 ?
S6 Cd2 S6 102.77(9) 2_554 3_554 ?
S6 Cd2 S14 103.97(6) 2_554 2_554 ?
S6 Cd2 S14 103.97(6) 3_554 2_554 ?
S8 Cd2 S6 113.89(6) . 3_554 ?
S8 Cd2 S6 113.89(6) . 2_554 ?
S8 Cd2 S14 116.79(10) . 2_554 ?
S1 Cd3 K2 173.73(6) . 6 ?
S1 Cd3 S4 114.92(7) . 6 ?
S1 Cd3 S8 113.85(8) . 6 ?
S1 Cd3 S15 117.66(7) . 6 ?
S4 Cd3 K2 68.17(7) 6 6 ?
S4 Cd3 S8 103.60(8) 6 6 ?
S4 Cd3 S15 102.48(7) 6 6 ?
S8 Cd3 K2 69.61(8) 6 6 ?
S15 Cd3 K2 56.08(6) 6 6 ?
S15 Cd3 S8 102.49(7) 6 6 ?
S2 Cd4 S5 104.24(7) 6_554 . ?
S2 Cd4 S13 105.49(7) 6_554 . ?
S4 Cd4 S2 117.72(8) . 6_554 ?
S4 Cd4 S5 115.68(7) . . ?
S4 Cd4 S13 107.95(7) . . ?
S5 Cd4 S13 104.58(6) . . ?
S6 Cd5 S13 105.86(6) 3_554 8_545 ?
S11 Cd5 S6 103.56(7) 3_554 3_554 ?
S11 Cd5 S13 105.58(6) 3_554 8_545 ?
S15 Cd5 S6 115.34(7) . 3_554 ?
S15 Cd5 S11 117.87(7) . 3_554 ?
S15 Cd5 S13 107.65(6) . 8_545 ?
S10 Cd6 S13 105.37(7) . . ?
S11 Cd6 S10 118.13(7) 8 . ?
S11 Cd6 S12 116.07(7) 8 . ?
S11 Cd6 S13 105.68(7) 8 . ?
S12 Cd6 S10 105.10(7) . . ?
S12 Cd6 S13 105.33(6) . . ?
S3 In1 K1 174.23(8) 2_564 . ?
S3 In1 S4 114.57(7) 2_564 . ?
S3 In1 S4 114.57(7) 2_564 4 ?
S3 In1 S9 117.74(9) 2_564 . ?
S4 In1 K1 68.52(6) . . ?
S4 In1 K1 68.52(6) 4 . ?
S4 In1 S4 101.92(10) 4 . ?
S9 In1 K1 56.49(8) . . ?
S9 In1 S4 103.01(7) . 4 ?
S9 In1 S4 103.01(7) . . ?
S1 In2 S6 101.98(7) . 6_554 ?
S1 In2 S14 111.14(8) . 5 ?
S6 In2 S14 110.13(8) 6_554 5 ?
S11 In2 S1 118.14(8) 8 . ?
S11 In2 S6 112.11(7) 8 6_554 ?
S11 In2 S14 103.43(7) 8 5 ?
S7 In3 S13 110.96(6) . 8_545 ?
S9 In3 S7 110.94(7) 5_545 . ?
S9 In3 S12 112.51(7) 5_545 6_554 ?
S9 In3 S13 107.54(7) 5_545 8_545 ?
S12 In3 S7 104.52(7) 6_554 . ?
S12 In3 S13 110.42(7) 6_554 8_545 ?
S1 In4 S5 102.27(7) . . ?
S1 In4 S10 117.32(7) . . ?
S2 In4 S1 110.91(7) . . ?
S2 In4 S5 109.92(7) . . ?
S2 In4 S10 104.85(7) . . ?
S10 In4 S5 111.60(7) . . ?
S2 In5 S3 110.63(7) . 5_545 ?
S2 In5 S7 108.59(7) . . ?
S7 In5 S3 101.58(8) . 5_545 ?
S12 In5 S2 112.62(7) 8_545 . ?
S12 In5 S3 110.76(7) 8_545 5_545 ?
S12 In5 S7 112.12(7) 8_545 . ?
Cd3 S1 K3 143.14(9) . 6_554 ?
Cd3 S1 In2 104.99(8) . . ?
Cd3 S1 In4 104.21(8) . . ?
In2 S1 K3 97.65(9) . 6_554 ?
In2 S1 In4 105.89(7) . . ?
In4 S1 K3 96.90(8) . 6_554 ?
Cd4 S2 K2 94.59(8) 6 . ?
In4 S2 K2 95.57(7) . . ?
In4 S2 Cd4 104.99(7) . 6 ?
In4 S2 In5 107.08(8) . . ?
In5 S2 K2 143.65(8) . . ?
In5 S2 Cd4 106.11(8) . 6 ?
In1 S3 K3 143.38(11) 2_565 2_564 ?
In1 S3 In5 105.22(8) 2_565 5_455 ?
In1 S3 In5 105.22(8) 2_565 8 ?
In5 S3 K3 95.93(9) 5_455 2_564 ?
In5 S3 K3 95.93(9) 8 2_564 ?
In5 S3 In5 107.95(10) 5_455 8 ?
Cd4 S4 Cd3 102.00(8) . 6_554 ?
In1 S4 Cd3 102.94(8) . 6_554 ?
In1 S4 Cd4 105.58(8) . . ?
Cd1 S5 K2 97.27(7) . 6_554 ?
Cd1 S5 Cd4 103.18(7) . . ?
Cd1 S5 In4 104.14(7) . . ?
Cd4 S5 K2 85.89(7) . 6_554 ?
In4 S5 K2 153.50(8) . 6_554 ?
In4 S5 Cd4 103.91(7) . . ?
Cd2 S6 K2 98.83(8) 2 . ?
Cd2 S6 Cd5 102.26(7) 2 3 ?
Cd2 S6 In2 104.94(7) 2 6 ?
Cd5 S6 K2 85.34(7) 3 . ?
In2 S6 K2 152.37(8) 6 . ?
In2 S6 Cd5 102.88(7) 6 3 ?
Cd1 S7 In3 107.41(7) . . ?
Cd1 S7 In5 105.12(7) . . ?
In5 S7 In3 102.29(7) . . ?
Cd2 S8 Cd3 105.84(9) . 6_554 ?
Cd2 S8 Cd3 105.84(9) . 7_454 ?
Cd3 S8 Cd3 100.54(10) 6_554 7_454 ?
In1 S9 K1 85.82(9) . . ?
In1 S9 In3 106.60(8) . 5_455 ?
In1 S9 In3 106.60(8) . 8 ?
In3 S9 K1 125.36(6) 8 . ?
In3 S9 K1 125.36(6) 5_455 . ?
In3 S9 In3 102.17(9) 8 5_455 ?
Cd1 S10 Cd6 104.00(7) 6 . ?
Cd1 S10 In4 107.01(7) 6 . ?
In4 S10 Cd6 105.30(7) . . ?
Cd5 S11 K2 95.52(8) 3 . ?
Cd6 S11 K2 143.40(9) 8_545 . ?
Cd6 S11 Cd5 102.64(7) 8_545 3 ?
In2 S11 K2 99.12(7) 8_545 . ?
In2 S11 Cd5 105.02(7) 8_545 3 ?
In2 S11 Cd6 106.30(8) 8_545 8_545 ?
Cd6 S12 K1 98.31(7) . . ?
Cd6 S12 In3 105.18(7) . 6 ?
Cd6 S12 In5 104.57(7) . 8 ?
In3 S12 K1 94.20(9) 6 . ?
In5 S12 K1 143.67(8) 8 . ?
In5 S12 In3 106.30(7) 8 6 ?
Cd5 S13 Cd4 112.10(7) 8 . ?
Cd6 S13 Cd4 109.34(7) . . ?
Cd6 S13 Cd5 108.40(7) . 8 ?
In3 S13 Cd4 107.14(7) 8 . ?
In3 S13 Cd5 111.22(7) 8 8 ?
In3 S13 Cd6 108.57(7) 8 . ?
Cd2 S14 In2 106.65(8) 2 8_545 ?
Cd2 S14 In2 106.65(8) 2 5_445 ?
In2 S14 In2 104.29(10) 5_445 8_545 ?
Cd1 S15 K2 123.90(8) . . ?
Cd1 S15 Cd3 107.64(8) . 6_554 ?
Cd1 S15 Cd5 105.87(7) . . ?
Cd3 S15 K2 86.46(7) 6_554 . ?
Cd5 S15 K2 123.47(8) . . ?
Cd5 S15 Cd3 103.63(7) . 6_554 ?
K1 Cl1 K2 110.57(9) . 4 ?
K1 Cl1 K2 110.57(9) . . ?
K2 Cl1 K2 114.00(14) 4 . ?
K3 Cl1 K1 106.92(14) . . ?
K3 Cl1 K2 107.21(10) . 4 ?
K3 Cl1 K2 107.21(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.02662
2 0.97338

